============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 43 rings ring int. center anis. iso. TRP 4 1.040 22.204 -1.914 27.235 -99.200 -91.000 TRP6 4 1.020 23.561 -0.005 27.467 -99.200 -91.000 PHE 23 1.000 21.896 4.361 23.765 -99.200 -91.000 PHE 32 1.000 25.124 9.529 26.527 -99.200 -91.000 TYR 44 0.840 38.323 0.517 21.048 -99.200 -91.000 PHE 47 1.000 39.387 1.202 15.125 -99.200 -91.000 PHE 50 1.000 37.129 8.473 13.539 -99.200 -91.000 PHE 60 1.000 27.297 8.039 5.308 -99.200 -91.000 PHE 68 1.000 14.989 12.578 16.786 -99.200 -91.000 TYR 71 0.840 20.761 18.032 13.664 -99.200 -91.000 TYR 88 0.840 42.484 12.797 7.054 -99.200 -91.000 PHE 98 1.000 30.414 3.763 3.231 -99.200 -91.000 PHE 111 1.000 15.119 14.753 8.361 -99.200 -91.000 HIS 152 0.900 18.845 25.709 0.610 -99.200 -91.000 TRP 166 1.040 31.102 24.877 -9.322 -99.200 -91.000 TRP6 166 1.020 29.891 26.739 -10.152 -99.200 -91.000 PHE 168 1.000 28.578 18.496 -13.296 -99.200 -91.000 PHE 172 1.000 20.888 19.494 -16.439 -99.200 -91.000 HIS 178 0.900 18.564 20.340 -19.452 -99.200 -91.000 TYR 187 0.840 11.603 26.106 -2.865 -99.200 -91.000 TYR 239 0.840 7.792 31.053 -8.492 -99.200 -91.000 TYR 242 0.840 11.292 38.464 -6.879 -99.200 -91.000 HIS 246 0.900 22.071 39.978 -9.280 -99.200 -91.000 TYR 256 0.840 26.504 39.482 -19.871 -99.200 -91.000 PHE 277 1.000 4.142 37.601 -11.463 -99.200 -91.000 HIS 280 0.900 7.471 44.656 -8.793 -99.200 -91.000 PHE 286 1.000 11.600 54.255 -17.337 -99.200 -91.000 HIS 288 0.900 19.973 50.075 -10.786 -99.200 -91.000 PHE 302 1.000 8.107 61.723 -20.838 -99.200 -91.000 TYR 305 0.840 4.352 52.429 -26.652 -99.200 -91.000 HIS 308 0.900 -9.162 54.887 -28.360 -99.200 -91.000 PHE 321 1.000 -5.230 58.603 -14.024 -99.200 -91.000 HIS 322 0.900 -2.074 48.513 -15.708 -99.200 -91.000 PHE 324 1.000 -0.310 44.670 -11.643 -99.200 -91.000 TYR 327 0.840 2.727 50.495 -7.377 -99.200 -91.000 TYR 351 0.840 26.635 67.314 -22.635 -99.200 -91.000 HIS 353 0.900 23.800 62.648 -20.775 -99.200 -91.000 PHE 357 1.000 18.545 62.682 -15.621 -99.200 -91.000 TRP 360 1.040 13.642 62.933 -20.518 -99.200 -91.000 TRP6 360 1.020 15.679 61.967 -19.824 -99.200 -91.000 HIS 365 0.900 4.942 71.386 -12.923 -99.200 -91.000 HIS 373 0.900 -9.041 69.714 -10.552 -99.200 -91.000 PHE 378 1.000 -7.394 56.884 -9.280 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3k61A1 LEU 168 HA -0.39 -0.09 0.14 -0.75 4.35 3.25 3k61A1 LEU 168 HB2 -0.26 -0.02 -0.01 -0.04 1.64 1.31 3k61A1 LEU 168 HB3 -0.45 0.13 -0.13 -0.04 1.64 1.14 3k61A1 LEU 168 HG -0.29 -0.06 0.00 -0.04 1.64 1.25 3k61A1 LEU 168 HD13 -0.31 -0.02 -0.07 -0.04 0.93 0.49 3k61A1 LEU 168 HD23 -0.84 -0.02 -0.07 -0.04 0.89 -0.08 3k61A1 PRO 169 HA -0.11 0.04 0.41 -0.51 4.44 4.27 3k61A1 PRO 169 HB2 -0.66 -0.10 -0.05 -0.04 2.28 1.42 3k61A1 PRO 169 HB3 0.07 0.04 0.09 -0.04 2.02 2.18 3k61A1 PRO 169 HG2 -0.86 0.00 0.01 -0.04 2.03 1.14 3k61A1 PRO 169 HG3 -0.05 0.01 0.03 -0.04 2.03 1.98 3k61A1 PRO 169 HD2 -0.70 0.08 0.11 -0.04 3.68 3.13 3k61A1 PRO 169 HD3 -0.23 0.10 0.09 -0.04 3.65 3.57 3k61A1 THR 170 H -0.03 0.08 0.16 -0.55 8.28 7.95 3k61A1 THR 170 HA -0.10 0.19 0.41 -0.75 4.39 4.13 3k61A1 THR 170 HB -0.00 0.03 0.13 -0.04 4.32 4.43 3k61A1 THR 170 HG23 0.11 -0.02 0.10 -0.04 1.22 1.37 3k61A1 TRP 171 H 0.10 -0.03 -0.17 -0.55 7.97 7.32 3k61A1 TRP 171 HA 0.00 0.07 0.19 -0.75 4.62 4.14 3k61A1 TRP 171 HB2 0.02 0.02 0.03 -0.04 3.23 3.26 3k61A1 TRP 171 HB3 0.02 -0.03 0.05 -0.04 3.23 3.23 3k61A1 TRP 171 HD1 0.03 -0.03 -0.00 -0.04 7.22 7.18 3k61A1 TRP 171 HE1 0.10 -0.01 -0.04 -0.04 10.20 10.20 3k61A1 TRP 171 HE3 0.04 0.05 -0.39 -0.04 7.59 7.24 3k61A1 TRP 171 HZ2 0.22 -0.08 -0.07 -0.04 7.44 7.47 3k61A1 TRP 171 HZ3 0.03 -0.03 -0.12 -0.04 7.13 6.97 3k61A1 TRP 171 HH2 0.01 -0.09 -0.29 -0.04 7.19 6.78 3k61A1 SER 172 H -0.98 0.10 -0.59 -0.55 8.46 6.45 3k61A1 SER 172 HA -0.37 0.15 0.59 -0.75 4.49 4.10 3k61A1 SER 172 HB2 -0.39 0.02 -0.01 -0.04 3.95 3.53 3k61A1 SER 172 HB3 -1.57 -0.12 -0.05 -0.04 3.93 2.14 3k61A1 ARG 180 HA -0.07 -0.08 0.24 -0.75 4.34 3.67 3k61A1 ARG 180 HB2 -0.04 0.09 -0.13 -0.04 1.90 1.79 3k61A1 ARG 180 HB3 -0.04 -0.02 -0.02 -0.04 1.80 1.68 3k61A1 ARG 180 HG2 -0.08 0.05 -1.46 -0.04 1.67 0.13 3k61A1 ARG 180 HG3 -0.07 -0.11 -0.33 -0.04 1.67 1.11 3k61A1 ARG 180 HD2 -0.00 -0.01 -0.14 -0.04 3.22 3.03 3k61A1 ARG 180 HD3 -0.02 0.11 -0.26 -0.04 3.22 3.01 3k61A1 SER 181 H -0.05 0.01 0.06 -0.55 8.46 7.93 3k61A1 SER 181 HA -0.09 0.01 0.11 -0.75 4.49 3.77 3k61A1 SER 181 HB2 -0.02 -0.08 0.13 -0.04 3.95 3.94 3k61A1 SER 181 HB3 -0.03 0.00 0.11 -0.04 3.93 3.97 3k61A1 ARG 182 H -0.02 0.05 0.16 -0.55 8.46 8.09 3k61A1 ARG 182 HA 0.02 -0.02 0.35 -0.75 4.34 3.93 3k61A1 ARG 182 HB2 0.00 -0.08 -0.14 -0.04 1.90 1.65 3k61A1 ARG 182 HB3 -0.00 0.23 0.31 -0.04 1.80 2.30 3k61A1 ARG 182 HG2 0.02 -0.03 0.04 -0.04 1.67 1.66 3k61A1 ARG 182 HG3 0.01 -0.02 0.03 -0.04 1.67 1.65 3k61A1 ARG 182 HD2 0.01 0.04 0.09 -0.04 3.22 3.33 3k61A1 ARG 182 HD3 0.02 -0.02 0.10 -0.04 3.22 3.28 3k61A1 LEU 183 H -0.08 0.04 0.07 -0.55 8.37 7.85 3k61A1 LEU 183 HA 0.00 0.19 0.86 -0.75 4.35 4.64 3k61A1 LEU 183 HB2 -0.26 0.29 -0.04 -0.04 1.64 1.59 3k61A1 LEU 183 HB3 -0.66 -0.10 -0.07 -0.04 1.64 0.77 3k61A1 LEU 183 HG 0.05 -0.15 0.06 -0.04 1.64 1.56 3k61A1 LEU 183 HD13 0.05 0.08 0.04 -0.04 0.93 1.06 3k61A1 LEU 183 HD23 -0.23 -0.01 -0.06 -0.04 0.89 0.55 3k61A1 SER 184 H 0.10 0.16 0.14 -0.55 8.46 8.32 3k61A1 SER 184 HA 0.18 0.25 0.84 -0.75 4.49 5.00 3k61A1 SER 184 HB2 0.07 0.01 0.11 -0.04 3.95 4.10 3k61A1 SER 184 HB3 0.07 0.15 0.04 -0.04 3.93 4.15 3k61A1 LEU 185 H 0.10 0.25 0.17 -0.55 8.37 8.34 3k61A1 LEU 185 HA 0.05 0.13 0.44 -0.75 4.35 4.21 3k61A1 LEU 185 HB2 -0.13 0.11 0.10 -0.04 1.64 1.68 3k61A1 LEU 185 HB3 -0.03 -0.02 0.12 -0.04 1.64 1.67 3k61A1 LEU 185 HG -0.07 -0.07 -0.22 -0.04 1.64 1.23 3k61A1 LEU 185 HD13 -0.17 0.00 -0.01 -0.04 0.93 0.72 3k61A1 LEU 185 HD23 -0.10 0.03 -0.14 -0.04 0.89 0.64 3k61A1 SER 186 H 0.03 0.12 -0.09 -0.55 8.46 7.98 3k61A1 SER 186 HA -0.00 0.08 0.37 -0.75 4.49 4.18 3k61A1 SER 186 HB2 0.03 0.01 0.07 -0.04 3.95 4.01 3k61A1 SER 186 HB3 0.03 0.08 -0.03 -0.04 3.93 3.96 3k61A1 GLU 187 H 0.06 0.08 -0.38 -0.55 8.60 7.80 3k61A1 GLU 187 HA -0.06 0.08 0.37 -0.75 4.29 3.93 3k61A1 GLU 187 HB2 0.15 0.21 0.13 -0.04 2.09 2.54 3k61A1 GLU 187 HB3 0.14 0.06 -0.05 -0.04 1.99 2.09 3k61A1 GLU 187 HG2 -0.02 0.04 0.02 -0.04 2.34 2.34 3k61A1 GLU 187 HG3 0.05 -0.11 0.05 -0.04 2.34 2.29 3k61A1 VAL 188 H 0.09 0.34 -0.24 -0.55 8.24 7.88 3k61A1 VAL 188 HA 0.23 0.04 0.33 -0.75 4.13 3.97 3k61A1 VAL 188 HB -0.05 0.12 0.13 -0.04 2.12 2.27 3k61A1 VAL 188 HG13 -0.30 -0.01 -0.17 -0.04 0.97 0.45 3k61A1 VAL 188 HG23 -0.31 0.04 -0.03 -0.04 0.95 0.60 3k61A1 LEU 189 H -0.01 0.52 -0.11 -0.55 8.37 8.23 3k61A1 LEU 189 HA -0.01 -0.01 0.31 -0.75 4.35 3.89 3k61A1 LEU 189 HB2 -0.04 0.01 0.10 -0.04 1.64 1.67 3k61A1 LEU 189 HB3 -0.08 -0.02 -0.02 -0.04 1.64 1.48 3k61A1 LEU 189 HG -0.06 0.11 0.00 -0.04 1.64 1.65 3k61A1 LEU 189 HD13 -0.11 -0.02 -0.06 -0.04 0.93 0.70 3k61A1 LEU 189 HD23 -0.07 -0.02 -0.12 -0.04 0.89 0.64 3k61A1 ASP 190 H -0.01 0.60 -0.18 -0.55 8.40 8.27 3k61A1 ASP 190 HA 0.01 0.05 0.45 -0.75 4.63 4.39 3k61A1 ASP 190 HB2 -0.06 0.08 0.08 -0.04 2.71 2.77 3k61A1 ASP 190 HB3 -0.04 -0.02 0.00 -0.04 2.70 2.60 3k61A1 SER 191 H -0.03 0.36 -0.29 -0.55 8.46 7.95 3k61A1 SER 191 HA -0.19 0.05 0.31 -0.75 4.49 3.91 3k61A1 SER 191 HB2 -0.08 -0.05 0.04 -0.04 3.95 3.82 3k61A1 SER 191 HB3 -0.39 0.19 0.12 -0.04 3.93 3.81 3k61A1 GLY 192 H 0.07 0.27 -0.30 -0.55 8.43 7.93 3k61A1 GLY 192 HA2 0.07 0.03 0.29 -0.51 4.01 3.89 3k61A1 GLY 192 HA3 0.07 0.19 0.65 -0.51 4.01 4.40 3k61A1 ASP 193 H 0.25 0.17 -0.19 -0.55 8.40 8.08 3k61A1 ASP 193 HA 0.19 0.23 0.78 -0.75 4.63 5.09 3k61A1 ASP 193 HB2 0.65 0.03 0.01 -0.04 2.71 3.36 3k61A1 ASP 193 HB3 0.32 -0.04 0.16 -0.04 2.70 3.09 3k61A1 LEU 194 H 0.15 0.19 -0.28 -0.55 8.37 7.89 3k61A1 LEU 194 HA 0.20 0.06 0.31 -0.75 4.35 4.17 3k61A1 LEU 194 HB2 0.06 0.08 -0.01 -0.04 1.64 1.72 3k61A1 LEU 194 HB3 0.08 0.03 0.02 -0.04 1.64 1.73 3k61A1 LEU 194 HG 0.07 -0.06 -0.06 -0.04 1.64 1.55 3k61A1 LEU 194 HD13 -0.00 0.01 -0.11 -0.04 0.93 0.79 3k61A1 LEU 194 HD23 0.07 0.02 -0.37 -0.04 0.89 0.57 3k61A1 MET 195 H 0.11 0.18 -0.20 -0.55 8.47 8.02 3k61A1 MET 195 HA 0.08 0.05 0.21 -0.75 4.52 4.11 3k61A1 MET 195 HB2 0.07 0.03 -0.00 -0.04 2.15 2.20 3k61A1 MET 195 HB3 0.05 0.04 -0.01 -0.04 2.03 2.07 3k61A1 MET 195 HG2 0.06 -0.04 0.03 -0.04 2.63 2.64 3k61A1 MET 195 HG3 0.05 0.02 0.02 -0.04 2.56 2.61 3k61A1 MET 195 HE3 0.02 0.02 0.03 -0.04 2.10 2.13 3k61A1 LYS 196 H 0.13 0.22 -0.57 -0.55 8.42 7.64 3k61A1 LYS 196 HA 0.00 0.09 0.52 -0.75 4.32 4.18 3k61A1 LYS 196 HB2 -0.06 0.08 0.09 -0.04 1.87 1.94 3k61A1 LYS 196 HB3 -0.10 0.06 0.03 -0.04 1.79 1.74 3k61A1 LYS 196 HG2 0.03 -0.03 -0.07 -0.04 1.46 1.35 3k61A1 LYS 196 HG3 0.09 -0.04 0.02 -0.04 1.46 1.49 3k61A1 LYS 196 HD2 0.04 -0.01 -0.02 -0.04 1.69 1.66 3k61A1 LYS 196 HD3 -0.01 -0.01 -0.01 -0.04 1.68 1.61 3k61A1 LYS 196 HE2 -0.02 0.01 -0.07 -0.04 2.99 2.87 3k61A1 LYS 196 HE3 -0.06 0.07 -0.05 -0.04 2.99 2.91 3k61A1 PHE 197 H 0.33 0.36 0.02 -0.55 8.34 8.50 3k61A1 PHE 197 HA -0.03 0.00 0.50 -0.75 4.62 4.34 3k61A1 PHE 197 HB2 0.06 0.13 0.16 -0.04 3.15 3.45 3k61A1 PHE 197 HB3 0.07 0.02 -0.14 -0.04 3.06 2.97 3k61A1 PHE 197 HD2 0.06 0.13 0.03 -0.04 7.28 7.45 3k61A1 PHE 197 HE2 -0.09 0.00 -0.06 -0.04 7.38 7.19 3k61A1 PHE 197 HZ -0.62 0.01 -0.06 -0.04 7.32 6.61 3k61A1 ALA 198 H 0.17 0.52 -0.20 -0.55 8.40 8.34 3k61A1 ALA 198 HA 0.11 0.03 0.18 -0.75 4.34 3.90 3k61A1 ALA 198 HB3 0.08 0.00 -0.03 -0.04 1.41 1.42 3k61A1 VAL 199 H 0.06 0.32 -0.40 -0.55 8.24 7.67 3k61A1 VAL 199 HA 0.15 0.01 0.84 -0.75 4.13 4.38 3k61A1 VAL 199 HB 0.06 -0.07 0.15 -0.04 2.12 2.22 3k61A1 VAL 199 HG13 0.03 -0.00 -0.04 -0.04 0.97 0.92 3k61A1 VAL 199 HG23 0.02 0.05 -0.03 -0.04 0.95 0.95 3k61A1 ASP 200 H 0.00 0.29 -0.35 -0.55 8.40 7.80 3k61A1 ASP 200 HA -0.06 0.12 0.79 -0.75 4.63 4.73 3k61A1 ASP 200 HB2 -0.13 0.26 0.15 -0.04 2.71 2.95 3k61A1 ASP 200 HB3 -0.13 -0.03 0.21 -0.04 2.70 2.71 3k61A1 LYS 201 H -0.41 0.20 0.15 -0.55 8.42 7.81 3k61A1 LYS 201 HA -1.75 0.11 0.39 -0.75 4.32 2.32 3k61A1 LYS 201 HB2 -0.74 0.06 0.12 -0.04 1.87 1.27 3k61A1 LYS 201 HB3 -0.32 -0.03 0.19 -0.04 1.79 1.58 3k61A1 LYS 201 HG2 -0.14 0.03 -0.02 -0.04 1.46 1.29 3k61A1 LYS 201 HG3 -0.23 -0.00 -0.33 -0.04 1.46 0.86 3k61A1 LYS 201 HD2 -0.40 -0.03 0.01 -0.04 1.69 1.23 3k61A1 LYS 201 HD3 -0.14 0.02 0.00 -0.04 1.68 1.52 3k61A1 LYS 201 HE2 -0.05 0.02 -0.03 -0.04 2.99 2.89 3k61A1 LYS 201 HE3 -0.10 -0.02 -0.09 -0.04 2.99 2.74 3k61A1 THR 202 H -0.22 0.12 -0.03 -0.55 8.28 7.59 3k61A1 THR 202 HA -0.11 0.12 0.41 -0.75 4.39 4.06 3k61A1 THR 202 HB -0.12 0.02 0.03 -0.04 4.32 4.21 3k61A1 THR 202 HG23 -0.06 0.02 -0.06 -0.04 1.22 1.08 3k61A1 GLY 203 H -0.12 0.05 -0.20 -0.55 8.43 7.61 3k61A1 GLY 203 HA2 0.26 0.03 0.41 -0.51 4.01 4.20 3k61A1 GLY 203 HA3 0.08 0.11 0.35 -0.51 4.01 4.04 3k61A1 CYS 204 H -0.08 0.61 -0.22 -0.55 8.50 8.26 3k61A1 CYS 204 HA 0.06 -0.06 0.36 -0.75 4.58 4.19 3k61A1 CYS 204 HB2 0.02 0.18 0.00 -0.04 2.97 3.13 3k61A1 CYS 204 HB3 -0.08 0.03 0.01 -0.04 2.97 2.88 3k61A1 GLN 205 H -0.08 0.39 -0.28 -0.55 8.47 7.96 3k61A1 GLN 205 HA -0.05 0.03 0.40 -0.75 4.36 3.98 3k61A1 GLN 205 HB2 -0.10 0.17 0.18 -0.04 2.15 2.36 3k61A1 GLN 205 HB3 -0.01 0.10 0.12 -0.04 2.02 2.19 3k61A1 GLN 205 HG2 -0.01 -0.03 -0.07 -0.04 2.40 2.25 3k61A1 GLN 205 HG3 -0.06 -0.01 0.04 -0.04 2.39 2.32 3k61A1 GLN 205 HE21 -0.03 -0.02 -0.02 -0.04 6.97 6.86 3k61A1 GLN 205 HE22 -0.02 -0.00 -0.03 -0.04 7.69 7.60 3k61A1 PHE 206 H 0.17 0.45 -0.30 -0.55 8.34 8.11 3k61A1 PHE 206 HA -0.02 0.03 0.42 -0.75 4.62 4.30 3k61A1 PHE 206 HB2 0.01 0.01 0.06 -0.04 3.15 3.19 3k61A1 PHE 206 HB3 0.04 0.18 0.15 -0.04 3.06 3.40 3k61A1 PHE 206 HD2 -0.05 0.02 -0.03 -0.04 7.28 7.18 3k61A1 PHE 206 HE2 -0.10 0.01 -0.10 -0.04 7.38 7.14 3k61A1 PHE 206 HZ -0.03 -0.13 -0.60 -0.04 7.32 6.51 3k61A1 LEU 207 H 0.02 0.47 -0.13 -0.55 8.37 8.18 3k61A1 LEU 207 HA -0.49 -0.04 0.35 -0.75 4.35 3.41 3k61A1 LEU 207 HB2 -0.02 0.11 0.09 -0.04 1.64 1.77 3k61A1 LEU 207 HB3 -0.09 -0.05 -0.03 -0.04 1.64 1.43 3k61A1 LEU 207 HG 0.09 0.29 0.05 -0.04 1.64 2.04 3k61A1 LEU 207 HD13 0.08 -0.02 -0.16 -0.04 0.93 0.80 3k61A1 LEU 207 HD23 -0.22 -0.03 -0.05 -0.04 0.89 0.55 3k61A1 GLU 208 H -0.06 0.67 -0.14 -0.55 8.60 8.53 3k61A1 GLU 208 HA -0.04 -0.01 0.32 -0.75 4.29 3.81 3k61A1 GLU 208 HB2 -0.04 0.17 0.11 -0.04 2.09 2.28 3k61A1 GLU 208 HB3 -0.03 -0.01 -0.08 -0.04 1.99 1.83 3k61A1 GLU 208 HG2 0.02 -0.02 -0.03 -0.04 2.34 2.28 3k61A1 GLU 208 HG3 -0.02 -0.01 -0.07 -0.04 2.34 2.21 3k61A1 LYS 209 H -0.11 0.36 -0.43 -0.55 8.42 7.69 3k61A1 LYS 209 HA -0.05 0.10 0.60 -0.75 4.32 4.22 3k61A1 LYS 209 HB2 -0.03 0.07 0.10 -0.04 1.87 1.97 3k61A1 LYS 209 HB3 -0.06 0.06 0.12 -0.04 1.79 1.87 3k61A1 LYS 209 HG2 0.01 -0.04 -0.00 -0.04 1.46 1.38 3k61A1 LYS 209 HG3 -0.02 -0.04 -0.06 -0.04 1.46 1.30 3k61A1 LYS 209 HD2 -0.02 0.02 0.07 -0.04 1.69 1.72 3k61A1 LYS 209 HD3 -0.02 0.01 0.00 -0.04 1.68 1.64 3k61A1 LYS 209 HE2 -0.00 -0.02 -0.00 -0.04 2.99 2.92 3k61A1 LYS 209 HE3 -0.01 0.01 -0.00 -0.04 2.99 2.95 3k61A1 ALA 210 H -0.30 0.50 0.00 -0.55 8.40 8.05 3k61A1 ALA 210 HA -0.15 0.00 0.43 -0.75 4.34 3.86 3k61A1 ALA 210 HB3 -0.48 -0.02 0.10 -0.04 1.41 0.96 3k61A1 VAL 211 H -0.14 0.69 -0.13 -0.55 8.24 8.12 3k61A1 VAL 211 HA -0.08 0.01 0.32 -0.75 4.13 3.62 3k61A1 VAL 211 HB -0.04 -0.04 0.03 -0.04 2.12 2.03 3k61A1 VAL 211 HG13 -0.09 0.05 -0.06 -0.04 0.97 0.83 3k61A1 VAL 211 HG23 -0.03 0.03 -0.17 -0.04 0.95 0.74 3k61A1 LYS 212 H -0.06 0.26 -0.75 -0.55 8.42 7.32 3k61A1 LYS 212 HA -0.01 0.10 0.70 -0.75 4.32 4.36 3k61A1 LYS 212 HB2 -0.03 0.15 0.08 -0.04 1.87 2.02 3k61A1 LYS 212 HB3 -0.01 -0.08 0.08 -0.04 1.79 1.73 3k61A1 LYS 212 HG2 -0.03 0.34 0.09 -0.04 1.46 1.82 3k61A1 LYS 212 HG3 -0.01 -0.09 0.05 -0.04 1.46 1.37 3k61A1 LYS 212 HD2 0.00 -0.05 0.02 -0.04 1.69 1.62 3k61A1 LYS 212 HD3 -0.00 0.04 -0.07 -0.04 1.68 1.61 3k61A1 LYS 212 HE2 0.01 -0.04 -0.02 -0.04 2.99 2.90 3k61A1 LYS 212 HE3 0.02 -0.04 -0.03 -0.04 2.99 2.90 3k61A1 GLY 213 H -0.04 0.31 -0.24 -0.55 8.43 7.91 3k61A1 GLY 213 HA2 -0.01 0.05 0.40 -0.51 4.01 3.93 3k61A1 GLY 213 HA3 -0.02 -0.03 0.34 -0.51 4.01 3.79 3k61A1 SER 214 H -0.01 0.06 0.13 -0.55 8.46 8.09 3k61A1 SER 214 HA -0.00 0.14 0.61 -0.75 4.49 4.48 3k61A1 SER 214 HB2 -0.00 -0.07 0.10 -0.04 3.95 3.94 3k61A1 SER 214 HB3 0.00 0.01 0.01 -0.04 3.93 3.91 3k61A1 LEU 215 H -0.01 0.26 0.16 -0.55 8.37 8.24 3k61A1 LEU 215 HA -0.03 0.07 0.88 -0.75 4.35 4.52 3k61A1 LEU 215 HB2 -0.03 0.03 0.03 -0.04 1.64 1.63 3k61A1 LEU 215 HB3 -0.07 -0.11 -0.05 -0.04 1.64 1.37 3k61A1 LEU 215 HG -0.03 0.25 -0.28 -0.04 1.64 1.54 3k61A1 LEU 215 HD13 -0.07 0.01 -0.08 -0.04 0.93 0.75 3k61A1 LEU 215 HD23 -0.06 0.02 -0.22 -0.04 0.89 0.58 3k61A1 THR 216 H -0.01 0.06 0.11 -0.55 8.28 7.90 3k61A1 THR 216 HA 0.01 0.23 0.65 -0.75 4.39 4.54 3k61A1 THR 216 HB 0.03 -0.04 0.17 -0.04 4.32 4.44 3k61A1 THR 216 HG23 0.01 0.05 0.02 -0.04 1.22 1.27 3k61A1 SER 217 H 0.04 0.20 0.15 -0.55 8.46 8.31 3k61A1 SER 217 HA 0.05 0.17 0.35 -0.75 4.49 4.31 3k61A1 SER 217 HB2 0.05 0.09 0.14 -0.04 3.95 4.19 3k61A1 SER 217 HB3 0.05 -0.03 0.14 -0.04 3.93 4.05 3k61A1 TYR 218 H 0.14 0.08 -0.16 -0.55 8.29 7.80 3k61A1 TYR 218 HA 0.02 0.13 0.36 -0.75 4.56 4.31 3k61A1 TYR 218 HB2 -0.06 0.04 0.06 -0.04 3.06 3.06 3k61A1 TYR 218 HB3 -0.03 -0.02 0.02 -0.04 2.98 2.91 3k61A1 TYR 218 HD2 -0.13 -0.01 -0.05 -0.04 7.15 6.92 3k61A1 TYR 218 HE2 -0.07 0.04 -0.05 -0.04 6.85 6.73 3k61A1 GLN 219 H 0.02 0.05 -0.20 -0.55 8.47 7.79 3k61A1 GLN 219 HA -0.17 0.06 0.46 -0.75 4.36 3.96 3k61A1 GLN 219 HB2 -0.06 0.08 0.08 -0.04 2.15 2.20 3k61A1 GLN 219 HB3 -0.09 0.08 -0.03 -0.04 2.02 1.93 3k61A1 GLN 219 HG2 -0.03 0.00 -0.00 -0.04 2.40 2.33 3k61A1 GLN 219 HG3 0.02 -0.09 0.05 -0.04 2.39 2.33 3k61A1 GLN 219 HE21 -0.00 0.09 0.05 -0.04 6.97 7.06 3k61A1 GLN 219 HE22 0.00 -0.10 0.01 -0.04 7.69 7.57 3k61A1 LYS 220 H -0.12 0.44 -0.34 -0.55 8.42 7.84 3k61A1 LYS 220 HA -0.49 0.07 0.37 -0.75 4.32 3.51 3k61A1 LYS 220 HB2 -0.15 0.12 0.11 -0.04 1.87 1.91 3k61A1 LYS 220 HB3 -0.66 0.01 -0.06 -0.04 1.79 1.03 3k61A1 LYS 220 HG2 -0.16 0.02 -0.06 -0.04 1.46 1.22 3k61A1 LYS 220 HG3 -0.09 0.06 -0.14 -0.04 1.46 1.26 3k61A1 LYS 220 HD2 0.05 -0.08 -0.09 -0.04 1.69 1.52 3k61A1 LYS 220 HD3 0.11 0.06 -0.07 -0.04 1.68 1.73 3k61A1 LYS 220 HE2 0.02 0.02 -0.04 -0.04 2.99 2.94 3k61A1 LYS 220 HE3 0.02 0.10 -0.10 -0.04 2.99 2.96 3k61A1 PHE 221 H -0.03 0.47 -0.09 -0.55 8.34 8.13 3k61A1 PHE 221 HA -0.03 0.02 0.35 -0.75 4.62 4.21 3k61A1 PHE 221 HB2 0.03 0.05 0.11 -0.04 3.15 3.30 3k61A1 PHE 221 HB3 -0.15 0.09 0.18 -0.04 3.06 3.13 3k61A1 PHE 221 HD2 0.02 0.01 -0.12 -0.04 7.28 7.14 3k61A1 PHE 221 HE2 0.09 -0.00 -0.04 -0.04 7.38 7.39 3k61A1 PHE 221 HZ 0.08 0.02 -0.03 -0.04 7.32 7.34 3k61A1 GLN 222 H -0.24 0.57 -0.20 -0.55 8.47 8.05 3k61A1 GLN 222 HA -0.11 0.03 0.42 -0.75 4.36 3.95 3k61A1 GLN 222 HB2 -0.25 0.08 0.12 -0.04 2.15 2.06 3k61A1 GLN 222 HB3 -0.15 -0.02 -0.03 -0.04 2.02 1.78 3k61A1 GLN 222 HG2 -0.28 0.00 -0.01 -0.04 2.40 2.07 3k61A1 GLN 222 HG3 -0.97 0.11 0.03 -0.04 2.39 1.52 3k61A1 GLN 222 HE21 0.02 -0.04 -0.21 -0.04 6.97 6.70 3k61A1 GLN 222 HE22 -0.04 0.07 -0.14 -0.04 7.69 7.55 3k61A1 LEU 223 H -0.26 0.53 -0.16 -0.55 8.37 7.94 3k61A1 LEU 223 HA -0.07 -0.03 0.44 -0.75 4.35 3.93 3k61A1 LEU 223 HB2 -0.33 0.15 0.16 -0.04 1.64 1.58 3k61A1 LEU 223 HB3 -0.08 -0.02 -0.05 -0.04 1.64 1.45 3k61A1 LEU 223 HG -0.14 -0.00 0.02 -0.04 1.64 1.48 3k61A1 LEU 223 HD13 -0.14 -0.00 -0.12 -0.04 0.93 0.63 3k61A1 LEU 223 HD23 -0.06 -0.02 -0.05 -0.04 0.89 0.72 3k61A1 PHE 224 H -0.37 0.73 -0.12 -0.55 8.34 8.02 3k61A1 PHE 224 HA -0.07 0.01 0.34 -0.75 4.62 4.15 3k61A1 PHE 224 HB2 -0.25 0.13 0.10 -0.04 3.15 3.09 3k61A1 PHE 224 HB3 -0.16 -0.04 -0.04 -0.04 3.06 2.78 3k61A1 PHE 224 HD2 -0.06 -0.08 -0.10 -0.04 7.28 7.00 3k61A1 PHE 224 HE2 0.01 -0.02 -0.12 -0.04 7.38 7.20 3k61A1 PHE 224 HZ 0.01 0.11 -0.21 -0.04 7.32 7.19 3k61A1 GLU 225 H -0.11 0.41 -0.33 -0.55 8.60 8.03 3k61A1 GLU 225 HA -0.06 0.03 0.34 -0.75 4.29 3.86 3k61A1 GLU 225 HB2 -0.11 0.09 0.18 -0.04 2.09 2.20 3k61A1 GLU 225 HB3 -0.04 -0.05 -0.04 -0.04 1.99 1.82 3k61A1 GLU 225 HG2 -0.62 0.14 0.03 -0.04 2.34 1.85 3k61A1 GLU 225 HG3 -0.19 -0.05 -0.02 -0.04 2.34 2.04 3k61A1 GLN 226 H -0.01 0.61 -0.03 -0.55 8.47 8.49 3k61A1 GLN 226 HA 0.03 0.05 0.42 -0.75 4.36 4.11 3k61A1 GLN 226 HB2 0.01 0.05 0.09 -0.04 2.15 2.26 3k61A1 GLN 226 HB3 0.04 -0.12 0.02 -0.04 2.02 1.91 3k61A1 GLN 226 HG2 0.02 -0.03 -0.00 -0.04 2.40 2.35 3k61A1 GLN 226 HG3 -0.01 0.10 0.07 -0.04 2.39 2.51 3k61A1 GLN 226 HE21 -0.01 0.40 0.16 -0.04 6.97 7.48 3k61A1 GLN 226 HE22 -0.02 -0.05 0.04 -0.04 7.69 7.62 3k61A1 VAL 227 H 0.06 0.59 -0.09 -0.55 8.24 8.25 3k61A1 VAL 227 HA 0.09 0.10 0.55 -0.75 4.13 4.12 3k61A1 VAL 227 HB 0.10 0.17 0.03 -0.04 2.12 2.37 3k61A1 VAL 227 HG13 0.11 0.01 -0.22 -0.04 0.97 0.82 3k61A1 VAL 227 HG23 0.04 -0.03 -0.09 -0.04 0.95 0.83 3k61A1 ILE 228 H 0.11 0.37 -0.05 -0.55 8.25 8.13 3k61A1 ILE 228 HA 0.28 0.18 0.91 -0.75 4.18 4.79 3k61A1 ILE 228 HB -0.06 -0.02 0.12 -0.04 1.89 1.88 3k61A1 ILE 228 HG12 0.10 -0.02 0.02 -0.04 1.49 1.55 3k61A1 ILE 228 HG13 -0.05 0.07 -0.16 -0.04 1.21 1.03 3k61A1 ILE 228 HG23 0.20 -0.01 -0.23 -0.04 0.93 0.84 3k61A1 ILE 228 HD13 -0.14 -0.02 -0.10 -0.04 0.88 0.59 3k61A1 GLY 229 H 0.11 0.08 -0.29 -0.55 8.43 7.79 3k61A1 GLY 229 HA2 0.03 0.11 0.64 -0.51 4.01 4.28 3k61A1 GLY 229 HA3 0.04 0.09 0.37 -0.51 4.01 4.00 3k61A1 ARG 230 H 0.12 0.15 -0.05 -0.55 8.46 8.12 3k61A1 ARG 230 HA 0.14 0.25 1.01 -0.75 4.34 4.98 3k61A1 ARG 230 HB2 -0.00 -0.14 -0.01 -0.04 1.90 1.71 3k61A1 ARG 230 HB3 0.05 0.10 0.02 -0.04 1.80 1.93 3k61A1 ARG 230 HG2 0.06 0.16 0.07 -0.04 1.67 1.92 3k61A1 ARG 230 HG3 0.04 -0.13 0.07 -0.04 1.67 1.61 3k61A1 ARG 230 HD2 0.03 -0.05 0.01 -0.04 3.22 3.16 3k61A1 ARG 230 HD3 0.04 0.04 -0.02 -0.04 3.22 3.23 3k61A1 LYS 231 H -0.30 0.22 0.09 -0.55 8.42 7.88 3k61A1 LYS 231 HA -1.48 0.12 0.09 -0.75 4.32 2.30 3k61A1 LYS 231 HB2 -0.77 0.08 0.09 -0.04 1.87 1.22 3k61A1 LYS 231 HB3 -0.28 -0.04 0.09 -0.04 1.79 1.52 3k61A1 LYS 231 HG2 -0.23 -0.04 -0.22 -0.04 1.46 0.93 3k61A1 LYS 231 HG3 -0.48 0.05 -0.00 -0.04 1.46 0.99 3k61A1 LYS 231 HD2 -0.09 -0.04 -0.05 -0.04 1.69 1.47 3k61A1 LYS 231 HD3 -0.05 0.06 -0.05 -0.04 1.68 1.59 3k61A1 LYS 231 HE2 -0.00 -0.04 -0.01 -0.04 2.99 2.89 3k61A1 LYS 231 HE3 0.03 0.01 -0.02 -0.04 2.99 2.96 3k61A1 ASP 232 H -0.13 0.08 -0.15 -0.55 8.40 7.66 3k61A1 ASP 232 HA -0.07 0.12 0.39 -0.75 4.63 4.32 3k61A1 ASP 232 HB2 -0.03 0.05 -0.05 -0.04 2.71 2.64 3k61A1 ASP 232 HB3 -0.04 0.06 0.06 -0.04 2.70 2.73 3k61A1 ASP 233 H -0.02 0.13 -0.10 -0.55 8.40 7.86 3k61A1 ASP 233 HA -0.00 0.04 0.49 -0.75 4.63 4.41 3k61A1 ASP 233 HB2 0.04 0.05 0.11 -0.04 2.71 2.87 3k61A1 ASP 233 HB3 0.04 0.10 0.05 -0.04 2.70 2.85 3k61A1 PHE 234 H 0.09 0.51 -0.20 -0.55 8.34 8.19 3k61A1 PHE 234 HA 0.00 0.22 0.50 -0.75 4.62 4.59 3k61A1 PHE 234 HB2 0.05 -0.01 -0.09 -0.04 3.15 3.07 3k61A1 PHE 234 HB3 -0.21 0.04 -0.07 -0.04 3.06 2.78 3k61A1 PHE 234 HD2 -0.02 0.09 -0.06 -0.04 7.28 7.24 3k61A1 PHE 234 HE2 0.06 0.00 -0.15 -0.04 7.38 7.25 3k61A1 PHE 234 HZ 0.05 0.01 -0.10 -0.04 7.32 7.23 3k61A1 LEU 235 H -0.02 0.53 -0.16 -0.55 8.37 8.18 3k61A1 LEU 235 HA -0.33 0.03 0.45 -0.75 4.35 3.74 3k61A1 LEU 235 HB2 -0.06 0.07 0.14 -0.04 1.64 1.74 3k61A1 LEU 235 HB3 -0.07 -0.05 -0.02 -0.04 1.64 1.45 3k61A1 LEU 235 HG 0.03 0.22 0.05 -0.04 1.64 1.90 3k61A1 LEU 235 HD13 -0.02 -0.02 -0.06 -0.04 0.93 0.78 3k61A1 LEU 235 HD23 0.02 -0.00 -0.09 -0.04 0.89 0.78 3k61A1 LYS 236 H -0.07 0.50 -0.20 -0.55 8.42 8.09 3k61A1 LYS 236 HA -0.06 0.01 0.40 -0.75 4.32 3.92 3k61A1 LYS 236 HB2 -0.03 0.13 0.15 -0.04 1.87 2.08 3k61A1 LYS 236 HB3 -0.02 0.07 0.15 -0.04 1.79 1.94 3k61A1 LYS 236 HG2 -0.02 -0.02 0.03 -0.04 1.46 1.40 3k61A1 LYS 236 HG3 -0.01 -0.03 -0.01 -0.04 1.46 1.36 3k61A1 LYS 236 HD2 -0.00 0.01 -0.10 -0.04 1.69 1.56 3k61A1 LYS 236 HD3 -0.02 -0.03 -0.29 -0.04 1.68 1.31 3k61A1 LYS 236 HE2 0.00 -0.02 -0.04 -0.04 2.99 2.89 3k61A1 LYS 236 HE3 0.01 0.02 -0.05 -0.04 2.99 2.94 3k61A1 LEU 237 H -0.09 0.62 -0.17 -0.55 8.37 8.18 3k61A1 LEU 237 HA -0.04 -0.02 0.43 -0.75 4.35 3.96 3k61A1 LEU 237 HB2 -0.06 0.17 0.14 -0.04 1.64 1.85 3k61A1 LEU 237 HB3 -0.02 -0.04 -0.07 -0.04 1.64 1.46 3k61A1 LEU 237 HG 0.01 0.17 0.06 -0.04 1.64 1.84 3k61A1 LEU 237 HD13 0.05 -0.01 -0.05 -0.04 0.93 0.89 3k61A1 LEU 237 HD23 0.02 -0.03 -0.11 -0.04 0.89 0.73 3k61A1 SER 238 H -0.31 0.63 -0.15 -0.55 8.46 8.08 3k61A1 SER 238 HA -0.18 0.00 0.33 -0.75 4.49 3.89 3k61A1 SER 238 HB2 -0.46 0.07 0.13 -0.04 3.95 3.64 3k61A1 SER 238 HB3 -0.28 -0.10 0.01 -0.04 3.93 3.52 3k61A1 THR 239 H -0.11 0.46 -0.42 -0.55 8.28 7.65 3k61A1 THR 239 HA 0.04 -0.07 0.61 -0.75 4.39 4.22 3k61A1 THR 239 HB 0.02 -0.10 0.17 -0.04 4.32 4.36 3k61A1 THR 239 HG23 -0.05 -0.01 0.00 -0.04 1.22 1.12 3k61A1 ASN 240 H -0.08 0.43 -0.61 -0.55 8.53 7.72 3k61A1 ASN 240 HA -0.17 0.12 0.83 -0.75 4.76 4.79 3k61A1 ASN 240 HB2 -0.07 0.30 0.14 -0.04 2.88 3.21 3k61A1 ASN 240 HB3 -0.08 -0.00 0.21 -0.04 2.79 2.88 3k61A1 ASN 240 HD21 -0.06 0.06 0.13 -0.04 7.03 7.12 3k61A1 ASN 240 HD22 -0.07 0.09 0.09 -0.04 7.74 7.81 3k61A1 ILE 241 H -0.60 0.18 0.19 -0.55 8.25 7.46 3k61A1 ILE 241 HA -2.03 0.09 0.33 -0.75 4.18 1.82 3k61A1 ILE 241 HB -0.92 0.02 0.14 -0.04 1.89 1.08 3k61A1 ILE 241 HG12 -0.94 0.01 -0.25 -0.04 1.49 0.27 3k61A1 ILE 241 HG13 -0.53 0.03 0.06 -0.04 1.21 0.72 3k61A1 ILE 241 HG23 -0.94 -0.00 0.09 -0.04 0.93 0.04 3k61A1 ILE 241 HD13 -0.26 0.00 0.01 -0.04 0.88 0.58 3k61A1 PHE 242 H -0.35 0.02 -0.13 -0.55 8.34 7.34 3k61A1 PHE 242 HA 0.03 0.19 0.80 -0.75 4.62 4.88 3k61A1 PHE 242 HB2 -0.04 0.09 0.02 -0.04 3.15 3.18 3k61A1 PHE 242 HB3 -0.02 0.03 -0.05 -0.04 3.06 2.97 3k61A1 PHE 242 HD2 -0.06 0.18 -0.16 -0.04 7.28 7.19 3k61A1 PHE 242 HE2 -0.05 0.03 -0.00 -0.04 7.38 7.32 3k61A1 PHE 242 HZ -0.04 0.01 0.01 -0.04 7.32 7.25 3k61A1 GLY 243 H 0.02 -0.05 -0.04 -0.55 8.43 7.82 3k61A1 GLY 243 HA2 0.08 0.04 0.28 -0.51 4.01 3.90 3k61A1 GLY 243 HA3 0.02 0.05 0.32 -0.51 4.01 3.89 3k61A1 ASN 244 H -0.07 0.45 -0.30 -0.55 8.53 8.07 3k61A1 ASN 244 HA -0.08 -0.03 0.22 -0.75 4.76 4.12 3k61A1 ASN 244 HB2 -0.10 -0.01 0.06 -0.04 2.88 2.78 3k61A1 ASN 244 HB3 -0.08 0.19 0.02 -0.04 2.79 2.88 3k61A1 ASN 244 HD21 -0.19 0.02 -0.01 -0.04 7.03 6.81 3k61A1 ASN 244 HD22 -0.26 0.34 -0.03 -0.04 7.74 7.76 3k61A1 TYR 245 H 0.16 0.39 -0.36 -0.55 8.29 7.94 3k61A1 TYR 245 HA 0.01 0.07 0.50 -0.75 4.56 4.39 3k61A1 TYR 245 HB2 0.03 0.17 0.12 -0.04 3.06 3.34 3k61A1 TYR 245 HB3 0.02 -0.03 -0.03 -0.04 2.98 2.90 3k61A1 TYR 245 HD2 0.01 0.07 0.05 -0.04 7.15 7.24 3k61A1 TYR 245 HE2 0.00 0.05 0.03 -0.04 6.85 6.89 3k61A1 LEU 246 H 0.14 0.28 -0.10 -0.55 8.37 8.14 3k61A1 LEU 246 HA 0.07 0.03 0.39 -0.75 4.35 4.08 3k61A1 LEU 246 HB2 0.07 0.01 0.08 -0.04 1.64 1.75 3k61A1 LEU 246 HB3 0.06 0.14 0.09 -0.04 1.64 1.89 3k61A1 LEU 246 HG 0.04 -0.01 -0.20 -0.04 1.64 1.43 3k61A1 LEU 246 HD13 0.00 -0.02 -0.10 -0.04 0.93 0.78 3k61A1 LEU 246 HD23 0.04 -0.01 -0.08 -0.04 0.89 0.80 3k61A1 VAL 247 H 0.04 0.58 -0.20 -0.55 8.24 8.11 3k61A1 VAL 247 HA 0.09 -0.01 0.28 -0.75 4.13 3.74 3k61A1 VAL 247 HB -0.02 0.15 0.05 -0.04 2.12 2.26 3k61A1 VAL 247 HG13 0.12 -0.01 -0.15 -0.04 0.97 0.89 3k61A1 VAL 247 HG23 -0.04 0.05 -0.13 -0.04 0.95 0.80 3k61A1 GLN 248 H 0.02 0.47 -0.30 -0.55 8.47 8.11 3k61A1 GLN 248 HA 0.04 0.01 0.40 -0.75 4.36 4.05 3k61A1 GLN 248 HB2 0.02 0.13 0.15 -0.04 2.15 2.40 3k61A1 GLN 248 HB3 0.01 -0.04 0.00 -0.04 2.02 1.95 3k61A1 GLN 248 HG2 -0.02 -0.07 0.01 -0.04 2.40 2.28 3k61A1 GLN 248 HG3 -0.05 0.31 0.11 -0.04 2.39 2.71 3k61A1 GLN 248 HE21 -0.33 -0.05 -0.15 -0.04 6.97 6.40 3k61A1 GLN 248 HE22 -0.25 0.14 -0.30 -0.04 7.69 7.24 3k61A1 SER 249 H 0.06 0.54 -0.12 -0.55 8.46 8.40 3k61A1 SER 249 HA 0.05 0.05 0.48 -0.75 4.49 4.31 3k61A1 SER 249 HB2 0.04 0.04 0.09 -0.04 3.95 4.08 3k61A1 SER 249 HB3 0.03 -0.00 -0.03 -0.04 3.93 3.89 3k61A1 VAL 250 H 0.07 0.61 -0.20 -0.55 8.24 8.17 3k61A1 VAL 250 HA 0.11 0.03 0.38 -0.75 4.13 3.89 3k61A1 VAL 250 HB 0.11 0.12 0.01 -0.04 2.12 2.31 3k61A1 VAL 250 HG13 0.21 -0.01 -0.24 -0.04 0.97 0.89 3k61A1 VAL 250 HG23 0.05 0.01 -0.07 -0.04 0.95 0.90 3k61A1 ILE 251 H 0.07 0.61 -0.15 -0.55 8.25 8.24 3k61A1 ILE 251 HA -0.01 -0.02 0.47 -0.75 4.18 3.87 3k61A1 ILE 251 HB 0.04 0.15 0.13 -0.04 1.89 2.18 3k61A1 ILE 251 HG12 0.02 -0.07 -0.00 -0.04 1.49 1.39 3k61A1 ILE 251 HG13 0.11 0.14 0.03 -0.04 1.21 1.45 3k61A1 ILE 251 HG23 -0.01 -0.01 -0.19 -0.04 0.93 0.67 3k61A1 ILE 251 HD13 0.14 -0.02 -0.10 -0.04 0.88 0.85 3k61A1 GLY 252 H 0.04 0.52 -0.26 -0.55 8.43 8.19 3k61A1 GLY 252 HA2 0.03 0.02 0.31 -0.51 4.01 3.86 3k61A1 GLY 252 HA3 0.04 0.09 0.28 -0.51 4.01 3.91 3k61A1 ILE 253 H 0.09 0.42 -0.27 -0.55 8.25 7.93 3k61A1 ILE 253 HA 0.10 0.05 0.40 -0.75 4.18 3.97 3k61A1 ILE 253 HB 0.20 0.04 0.12 -0.04 1.89 2.20 3k61A1 ILE 253 HG12 0.05 -0.01 0.01 -0.04 1.49 1.50 3k61A1 ILE 253 HG13 0.06 0.19 0.06 -0.04 1.21 1.49 3k61A1 ILE 253 HG23 0.15 -0.04 -0.10 -0.04 0.93 0.90 3k61A1 ILE 253 HD13 0.01 -0.00 -0.05 -0.04 0.88 0.80 3k61A1 SER 254 H 0.11 0.63 -0.16 -0.55 8.46 8.48 3k61A1 SER 254 HA -0.40 -0.05 0.41 -0.75 4.49 3.69 3k61A1 SER 254 HB2 -0.39 0.02 0.10 -0.04 3.95 3.64 3k61A1 SER 254 HB3 -0.22 0.15 0.16 -0.04 3.93 3.98 3k61A1 LEU 255 H -0.04 0.60 -0.19 -0.55 8.37 8.19 3k61A1 LEU 255 HA -0.02 -0.03 0.40 -0.75 4.35 3.94 3k61A1 LEU 255 HB2 0.02 0.14 0.05 -0.04 1.64 1.81 3k61A1 LEU 255 HB3 0.06 -0.01 -0.01 -0.04 1.64 1.63 3k61A1 LEU 255 HG -0.09 0.07 -0.01 -0.04 1.64 1.56 3k61A1 LEU 255 HD13 -0.01 0.05 -0.30 -0.04 0.93 0.63 3k61A1 LEU 255 HD23 -0.11 -0.03 0.00 -0.04 0.89 0.71 3k61A1 ALA 256 H 0.08 0.36 -0.38 -0.55 8.40 7.91 3k61A1 ALA 256 HA 0.08 0.08 0.65 -0.75 4.34 4.40 3k61A1 ALA 256 HB3 0.07 -0.01 0.11 -0.04 1.41 1.54 3k61A1 THR 257 H 0.15 0.42 -0.50 -0.55 8.28 7.80 3k61A1 THR 257 HA 0.12 0.12 0.87 -0.75 4.39 4.74 3k61A1 THR 257 HB 0.24 0.05 0.24 -0.04 4.32 4.80 3k61A1 THR 257 HG23 0.21 -0.09 -0.06 -0.04 1.22 1.24 3k61A1 ASN 258 H 0.05 0.26 0.01 -0.55 8.53 8.31 3k61A1 ASN 258 HA -0.05 0.13 0.42 -0.75 4.76 4.51 3k61A1 ASN 258 HB2 -0.09 0.09 0.06 -0.04 2.88 2.90 3k61A1 ASN 258 HB3 -0.07 -0.04 0.20 -0.04 2.79 2.85 3k61A1 ASN 258 HD21 -0.20 -0.03 0.04 -0.04 7.03 6.79 3k61A1 ASN 258 HD22 -0.12 -0.00 0.06 -0.04 7.74 7.64 3k61A1 ASP 259 H 0.14 0.44 -0.39 -0.55 8.40 8.04 3k61A1 ASP 259 HA 0.05 0.19 0.72 -0.75 4.63 4.84 3k61A1 ASP 259 HB2 0.10 -0.12 0.19 -0.04 2.71 2.84 3k61A1 ASP 259 HB3 0.11 0.06 0.02 -0.04 2.70 2.85 3k61A1 ASP 260 H 0.08 0.14 0.16 -0.55 8.40 8.23 3k61A1 ASP 260 HA 0.05 0.17 0.38 -0.75 4.63 4.47 3k61A1 ASP 260 HB2 0.05 0.02 0.15 -0.04 2.71 2.88 3k61A1 ASP 260 HB3 0.06 0.00 0.06 -0.04 2.70 2.78 3k61A1 GLY 261 H 0.11 0.08 -0.16 -0.55 8.43 7.92 3k61A1 GLY 261 HA2 0.05 0.12 0.56 -0.51 4.01 4.23 3k61A1 GLY 261 HA3 0.08 0.06 0.29 -0.51 4.01 3.92 3k61A1 TYR 262 H 0.15 0.36 -0.60 -0.55 8.29 7.65 3k61A1 TYR 262 HA -0.13 0.13 0.31 -0.75 4.56 4.12 3k61A1 TYR 262 HB2 -0.03 0.11 0.17 -0.04 3.06 3.27 3k61A1 TYR 262 HB3 -0.03 -0.01 0.10 -0.04 2.98 3.00 3k61A1 TYR 262 HD2 -0.05 0.09 -0.21 -0.04 7.15 6.95 3k61A1 TYR 262 HE2 -0.04 0.13 -0.01 -0.04 6.85 6.89 3k61A1 THR 263 H 0.16 0.20 -0.10 -0.55 8.28 7.99 3k61A1 THR 263 HA 0.05 0.07 0.34 -0.75 4.39 4.10 3k61A1 THR 263 HB 0.03 -0.00 0.08 -0.04 4.32 4.38 3k61A1 THR 263 HG23 0.01 0.01 -0.07 -0.04 1.22 1.12 3k61A1 LYS 264 H -0.03 0.14 -0.18 -0.55 8.42 7.79 3k61A1 LYS 264 HA -0.09 0.03 0.40 -0.75 4.32 3.91 3k61A1 LYS 264 HB2 -0.05 0.06 0.08 -0.04 1.87 1.93 3k61A1 LYS 264 HB3 -0.08 0.03 0.01 -0.04 1.79 1.72 3k61A1 LYS 264 HG2 -0.04 0.01 0.03 -0.04 1.46 1.43 3k61A1 LYS 264 HG3 -0.02 -0.04 0.05 -0.04 1.46 1.41 3k61A1 LYS 264 HD2 0.01 -0.01 0.02 -0.04 1.69 1.67 3k61A1 LYS 264 HD3 -0.01 0.02 0.01 -0.04 1.68 1.65 3k61A1 LYS 264 HE2 0.01 0.00 0.00 -0.04 2.99 2.96 3k61A1 LYS 264 HE3 -0.01 0.01 0.00 -0.04 2.99 2.95 3k61A1 ARG 265 H -0.18 0.46 -0.27 -0.55 8.46 7.92 3k61A1 ARG 265 HA -0.26 0.06 0.51 -0.75 4.34 3.90 3k61A1 ARG 265 HB2 -0.41 0.16 0.15 -0.04 1.90 1.76 3k61A1 ARG 265 HB3 -0.42 -0.02 -0.01 -0.04 1.80 1.31 3k61A1 ARG 265 HG2 -0.25 -0.03 -0.02 -0.04 1.67 1.33 3k61A1 ARG 265 HG3 -0.22 0.19 0.04 -0.04 1.67 1.64 3k61A1 ARG 265 HD2 -0.79 -0.01 -0.04 -0.04 3.22 2.35 3k61A1 ARG 265 HD3 -0.37 -0.09 -0.06 -0.04 3.22 2.66 3k61A1 GLN 266 H -0.33 0.52 -0.02 -0.55 8.47 8.10 3k61A1 GLN 266 HA -0.28 0.06 0.38 -0.75 4.36 3.76 3k61A1 GLN 266 HB2 -0.53 0.10 0.10 -0.04 2.15 1.79 3k61A1 GLN 266 HB3 -0.22 0.01 0.08 -0.04 2.02 1.85 3k61A1 GLN 266 HG2 -0.14 -0.04 -0.02 -0.04 2.40 2.16 3k61A1 GLN 266 HG3 -0.22 0.04 0.05 -0.04 2.39 2.22 3k61A1 GLN 266 HE21 0.13 -0.04 0.03 -0.04 6.97 7.05 3k61A1 GLN 266 HE22 -0.07 0.05 -0.01 -0.04 7.69 7.62 3k61A1 GLU 267 H -0.18 0.64 -0.10 -0.55 8.60 8.42 3k61A1 GLU 267 HA -0.12 0.02 0.41 -0.75 4.29 3.84 3k61A1 GLU 267 HB2 -0.09 -0.02 0.07 -0.04 2.09 2.02 3k61A1 GLU 267 HB3 -0.13 0.06 0.14 -0.04 1.99 2.02 3k61A1 GLU 267 HG2 -0.08 -0.03 -0.05 -0.04 2.34 2.15 3k61A1 GLU 267 HG3 -0.12 0.00 -0.29 -0.04 2.34 1.89 3k61A1 LYS 268 H -0.26 0.52 -0.19 -0.55 8.42 7.93 3k61A1 LYS 268 HA -0.42 -0.03 0.41 -0.75 4.32 3.52 3k61A1 LYS 268 HB2 -0.33 -0.01 0.17 -0.04 1.87 1.66 3k61A1 LYS 268 HB3 -0.40 0.16 0.25 -0.04 1.79 1.75 3k61A1 LYS 268 HG2 -1.49 -0.00 -0.30 -0.04 1.46 -0.38 3k61A1 LYS 268 HG3 -0.94 -0.11 0.01 -0.04 1.46 0.38 3k61A1 LYS 268 HD2 -0.29 0.03 0.08 -0.04 1.69 1.48 3k61A1 LYS 268 HD3 -0.17 0.08 0.05 -0.04 1.68 1.60 3k61A1 LYS 268 HE2 -0.10 -0.09 0.06 -0.04 2.99 2.82 3k61A1 LYS 268 HE3 -0.17 -0.03 0.03 -0.04 2.99 2.78 3k61A1 LEU 269 H -0.39 0.62 -0.12 -0.55 8.37 7.94 3k61A1 LEU 269 HA -0.55 -0.00 0.37 -0.75 4.35 3.42 3k61A1 LEU 269 HB2 -0.31 0.10 0.13 -0.04 1.64 1.52 3k61A1 LEU 269 HB3 -0.24 0.07 0.14 -0.04 1.64 1.57 3k61A1 LEU 269 HG -0.13 -0.04 -0.17 -0.04 1.64 1.27 3k61A1 LEU 269 HD13 -0.30 -0.01 0.00 -0.04 0.93 0.57 3k61A1 LEU 269 HD23 -0.10 -0.00 -0.03 -0.04 0.89 0.71 3k61A1 LYS 270 H -0.21 0.55 -0.25 -0.55 8.42 7.95 3k61A1 LYS 270 HA -0.07 -0.00 0.40 -0.75 4.32 3.90 3k61A1 LYS 270 HB2 -0.09 0.00 0.09 -0.04 1.87 1.83 3k61A1 LYS 270 HB3 -0.11 0.13 0.16 -0.04 1.79 1.93 3k61A1 LYS 270 HG2 -0.03 -0.05 -0.04 -0.04 1.46 1.30 3k61A1 LYS 270 HG3 -0.04 0.01 0.01 -0.04 1.46 1.39 3k61A1 LYS 270 HD2 -0.05 0.03 -0.62 -0.04 1.69 1.01 3k61A1 LYS 270 HD3 -0.03 -0.01 -0.16 -0.04 1.68 1.44 3k61A1 LYS 270 HE2 -0.04 -0.05 -0.02 -0.04 2.99 2.84 3k61A1 LYS 270 HE3 -0.07 0.12 0.01 -0.04 2.99 3.01 3k61A1 ASN 271 H -0.19 0.54 -0.16 -0.55 8.53 8.17 3k61A1 ASN 271 HA -0.03 0.01 0.45 -0.75 4.76 4.44 3k61A1 ASN 271 HB2 -0.21 0.11 0.17 -0.04 2.88 2.91 3k61A1 ASN 271 HB3 -0.02 -0.08 -0.01 -0.04 2.79 2.64 3k61A1 ASN 271 HD21 -0.07 -0.05 -0.05 -0.04 7.03 6.82 3k61A1 ASN 271 HD22 -0.10 -0.03 -0.04 -0.04 7.74 7.53 3k61A1 PHE 272 H -0.18 0.63 -0.13 -0.55 8.34 8.11 3k61A1 PHE 272 HA -0.03 -0.02 0.38 -0.75 4.62 4.19 3k61A1 PHE 272 HB2 -0.41 0.15 0.13 -0.04 3.15 2.98 3k61A1 PHE 272 HB3 -0.11 -0.06 -0.11 -0.04 3.06 2.75 3k61A1 PHE 272 HD2 -0.48 0.00 -0.15 -0.04 7.28 6.62 3k61A1 PHE 272 HE2 -0.11 -0.00 -0.38 -0.04 7.38 6.85 3k61A1 PHE 272 HZ -0.06 0.13 -0.13 -0.04 7.32 7.21 3k61A1 ILE 273 H 0.09 0.57 -0.08 -0.55 8.25 8.27 3k61A1 ILE 273 HA 0.20 0.01 0.30 -0.75 4.18 3.94 3k61A1 ILE 273 HB 0.06 0.08 0.06 -0.04 1.89 2.05 3k61A1 ILE 273 HG12 0.42 -0.07 -0.08 -0.04 1.49 1.72 3k61A1 ILE 273 HG13 0.13 0.14 0.05 -0.04 1.21 1.49 3k61A1 ILE 273 HG23 0.08 -0.01 -0.17 -0.04 0.93 0.79 3k61A1 ILE 273 HD13 0.15 -0.01 -0.12 -0.04 0.88 0.86 3k61A1 SER 274 H 0.04 0.61 -0.12 -0.55 8.46 8.44 3k61A1 SER 274 HA 0.02 0.01 0.40 -0.75 4.49 4.17 3k61A1 SER 274 HB2 0.00 0.56 0.25 -0.04 3.95 4.72 3k61A1 SER 274 HB3 0.01 -0.03 -0.00 -0.04 3.93 3.87 3k61A1 SER 275 H 0.07 0.41 -0.53 -0.55 8.46 7.86 3k61A1 SER 275 HA 0.02 0.03 0.28 -0.75 4.49 4.07 3k61A1 SER 275 HB2 0.04 -0.11 0.11 -0.04 3.95 3.94 3k61A1 SER 275 HB3 0.06 0.11 0.12 -0.04 3.93 4.18 3k61A1 GLN 276 H 0.06 0.50 -0.39 -0.55 8.47 8.09 3k61A1 GLN 276 HA 0.02 0.11 0.86 -0.75 4.36 4.59 3k61A1 GLN 276 HB2 0.06 0.10 0.04 -0.04 2.15 2.32 3k61A1 GLN 276 HB3 0.02 -0.14 0.14 -0.04 2.02 1.99 3k61A1 GLN 276 HG2 0.04 0.02 -0.40 -0.04 2.40 2.02 3k61A1 GLN 276 HG3 0.02 -0.04 -0.07 -0.04 2.39 2.27 3k61A1 GLN 276 HE21 -0.00 -0.04 -0.01 -0.04 6.97 6.87 3k61A1 GLN 276 HE22 0.00 -0.01 -0.07 -0.04 7.69 7.57 3k61A1 MET 277 H 0.02 0.42 -0.17 -0.55 8.47 8.19 3k61A1 MET 277 HA 0.02 0.07 0.22 -0.75 4.52 4.08 3k61A1 MET 277 HB2 0.01 0.27 0.15 -0.04 2.15 2.54 3k61A1 MET 277 HB3 -0.00 -0.08 0.13 -0.04 2.03 2.03 3k61A1 MET 277 HG2 0.01 0.07 -0.45 -0.04 2.63 2.22 3k61A1 MET 277 HG3 -0.00 -0.13 -0.24 -0.04 2.56 2.15 3k61A1 MET 277 HE3 0.02 -0.01 -0.13 -0.04 2.10 1.93 3k61A1 THR 278 H -0.01 0.19 -0.06 -0.55 8.28 7.85 3k61A1 THR 278 HA -0.03 0.07 0.27 -0.75 4.39 3.95 3k61A1 THR 278 HB -0.02 -0.01 0.07 -0.04 4.32 4.32 3k61A1 THR 278 HG23 -0.03 -0.00 -0.08 -0.04 1.22 1.06 3k61A1 ASP 279 H -0.01 0.15 -0.26 -0.55 8.40 7.73 3k61A1 ASP 279 HA -0.03 0.01 0.35 -0.75 4.63 4.21 3k61A1 ASP 279 HB2 -0.01 0.15 0.07 -0.04 2.71 2.87 3k61A1 ASP 279 HB3 -0.02 -0.01 0.01 -0.04 2.70 2.63 3k61A1 MET 280 H -0.01 0.60 -0.18 -0.55 8.47 8.34 3k61A1 MET 280 HA -0.04 -0.01 0.55 -0.75 4.52 4.27 3k61A1 MET 280 HB2 0.01 0.17 0.02 -0.04 2.15 2.31 3k61A1 MET 280 HB3 -0.01 -0.05 -0.13 -0.04 2.03 1.80 3k61A1 MET 280 HG2 -0.04 -0.08 -0.05 -0.04 2.63 2.42 3k61A1 MET 280 HG3 0.01 0.08 -0.04 -0.04 2.56 2.56 3k61A1 MET 280 HE3 -0.06 -0.00 -0.08 -0.04 2.10 1.92 3k61A1 CYS 281 H -0.03 0.58 -0.07 -0.55 8.50 8.44 3k61A1 CYS 281 HA -0.05 0.02 0.42 -0.75 4.58 4.22 3k61A1 CYS 281 HB2 -0.04 0.07 0.15 -0.04 2.97 3.10 3k61A1 CYS 281 HB3 -0.05 -0.06 0.02 -0.04 2.97 2.84 3k61A1 LEU 282 H -0.05 0.50 -0.15 -0.55 8.37 8.13 3k61A1 LEU 282 HA -0.08 -0.03 0.41 -0.75 4.35 3.90 3k61A1 LEU 282 HB2 -0.05 0.08 0.05 -0.04 1.64 1.68 3k61A1 LEU 282 HB3 -0.06 -0.08 0.09 -0.04 1.64 1.55 3k61A1 LEU 282 HG -0.05 0.12 0.03 -0.04 1.64 1.69 3k61A1 LEU 282 HD13 -0.04 -0.03 -0.06 -0.04 0.93 0.76 3k61A1 LEU 282 HD23 -0.06 -0.03 -0.15 -0.04 0.89 0.61 3k61A1 ASP 283 H -0.07 0.27 -0.61 -0.55 8.40 7.44 3k61A1 ASP 283 HA -0.12 0.07 0.77 -0.75 4.63 4.61 3k61A1 ASP 283 HB2 -0.05 0.19 0.16 -0.04 2.71 2.97 3k61A1 ASP 283 HB3 -0.06 0.02 0.19 -0.04 2.70 2.80 3k61A1 LYS 284 H -0.30 0.17 0.19 -0.55 8.42 7.93 3k61A1 LYS 284 HA -0.30 0.07 0.31 -0.75 4.32 3.65 3k61A1 LYS 284 HB2 -0.43 0.01 0.16 -0.04 1.87 1.57 3k61A1 LYS 284 HB3 -1.19 -0.01 0.10 -0.04 1.79 0.65 3k61A1 LYS 284 HG2 -0.61 0.04 -0.07 -0.04 1.46 0.79 3k61A1 LYS 284 HG3 -0.34 -0.01 0.06 -0.04 1.46 1.13 3k61A1 LYS 284 HD2 -0.34 -0.01 0.03 -0.04 1.69 1.32 3k61A1 LYS 284 HD3 -0.78 -0.00 -0.02 -0.04 1.68 0.84 3k61A1 LYS 284 HE2 -0.15 -0.01 0.01 -0.04 2.99 2.80 3k61A1 LYS 284 HE3 -0.07 -0.00 0.00 -0.04 2.99 2.88 3k61A1 PHE 285 H -0.28 -0.01 -0.24 -0.55 8.34 7.26 3k61A1 PHE 285 HA -0.13 0.20 0.73 -0.75 4.62 4.66 3k61A1 PHE 285 HB2 -0.11 0.01 -0.14 -0.04 3.15 2.87 3k61A1 PHE 285 HB3 -0.13 0.10 -0.12 -0.04 3.06 2.88 3k61A1 PHE 285 HD2 -0.10 0.16 -0.12 -0.04 7.28 7.18 3k61A1 PHE 285 HE2 -0.08 0.02 0.00 -0.04 7.38 7.28 3k61A1 PHE 285 HZ -0.10 0.00 0.01 -0.04 7.32 7.19 3k61A1 ALA 286 H -0.02 -0.05 -0.04 -0.55 8.40 7.75 3k61A1 ALA 286 HA -0.06 0.13 0.40 -0.75 4.34 4.06 3k61A1 ALA 286 HB3 -0.06 0.02 0.02 -0.04 1.41 1.35 3k61A1 CYS 287 H -0.08 0.43 -0.24 -0.55 8.50 8.06 3k61A1 CYS 287 HA -0.05 -0.03 0.33 -0.75 4.58 4.08 3k61A1 CYS 287 HB2 -0.06 -0.11 0.06 -0.04 2.97 2.82 3k61A1 CYS 287 HB3 -0.08 0.36 0.11 -0.04 2.97 3.32 3k61A1 ARG 288 H -0.07 0.28 -0.54 -0.55 8.46 7.58 3k61A1 ARG 288 HA -0.07 0.04 0.51 -0.75 4.34 4.07 3k61A1 ARG 288 HB2 -0.11 0.24 0.10 -0.04 1.90 2.09 3k61A1 ARG 288 HB3 -0.13 -0.06 0.01 -0.04 1.80 1.59 3k61A1 ARG 288 HG2 -0.10 0.05 0.04 -0.04 1.67 1.63 3k61A1 ARG 288 HG3 -0.09 -0.01 0.08 -0.04 1.67 1.61 3k61A1 ARG 288 HD2 -0.10 -0.03 0.01 -0.04 3.22 3.06 3k61A1 ARG 288 HD3 -0.11 -0.02 -0.06 -0.04 3.22 3.00 3k61A1 VAL 289 H -0.06 0.30 -0.14 -0.55 8.24 7.80 3k61A1 VAL 289 HA -0.02 0.02 0.49 -0.75 4.13 3.87 3k61A1 VAL 289 HB -0.04 0.16 0.17 -0.04 2.12 2.37 3k61A1 VAL 289 HG13 0.08 -0.02 -0.15 -0.04 0.97 0.84 3k61A1 VAL 289 HG23 -0.08 0.02 0.09 -0.04 0.95 0.93 3k61A1 ILE 290 H -0.02 0.58 -0.12 -0.55 8.25 8.15 3k61A1 ILE 290 HA 0.03 -0.01 0.37 -0.75 4.18 3.82 3k61A1 ILE 290 HB -0.02 0.17 0.09 -0.04 1.89 2.09 3k61A1 ILE 290 HG12 0.03 -0.05 -0.07 -0.04 1.49 1.36 3k61A1 ILE 290 HG13 0.00 0.16 -0.11 -0.04 1.21 1.23 3k61A1 ILE 290 HG23 -0.01 -0.01 -0.16 -0.04 0.93 0.70 3k61A1 ILE 290 HD13 -0.01 -0.01 -0.20 -0.04 0.88 0.62 3k61A1 GLN 291 H -0.03 0.45 -0.33 -0.55 8.47 8.01 3k61A1 GLN 291 HA -0.03 0.01 0.29 -0.75 4.36 3.88 3k61A1 GLN 291 HB2 -0.04 0.08 0.15 -0.04 2.15 2.29 3k61A1 GLN 291 HB3 -0.04 -0.04 -0.02 -0.04 2.02 1.89 3k61A1 GLN 291 HG2 -0.03 -0.03 -0.04 -0.04 2.40 2.26 3k61A1 GLN 291 HG3 -0.04 0.22 0.02 -0.04 2.39 2.56 3k61A1 GLN 291 HE21 -0.08 -0.04 -0.15 -0.04 6.97 6.66 3k61A1 GLN 291 HE22 -0.05 0.08 -0.38 -0.04 7.69 7.30 3k61A1 SER 292 H -0.02 0.50 -0.11 -0.55 8.46 8.29 3k61A1 SER 292 HA -0.01 0.06 0.49 -0.75 4.49 4.28 3k61A1 SER 292 HB2 0.00 -0.03 0.04 -0.04 3.95 3.92 3k61A1 SER 292 HB3 -0.01 -0.01 0.07 -0.04 3.93 3.94 3k61A1 SER 293 H 0.01 0.48 -0.31 -0.55 8.46 8.09 3k61A1 SER 293 HA 0.00 -0.03 0.45 -0.75 4.49 4.16 3k61A1 SER 293 HB2 0.02 0.14 0.11 -0.04 3.95 4.17 3k61A1 SER 293 HB3 0.01 -0.10 -0.04 -0.04 3.93 3.76 3k61A1 LEU 294 H -0.00 0.62 -0.08 -0.55 8.37 8.35 3k61A1 LEU 294 HA 0.00 -0.05 0.39 -0.75 4.35 3.93 3k61A1 LEU 294 HB2 -0.02 0.14 0.07 -0.04 1.64 1.79 3k61A1 LEU 294 HB3 -0.02 -0.01 -0.14 -0.04 1.64 1.42 3k61A1 LEU 294 HG -0.01 0.11 0.01 -0.04 1.64 1.72 3k61A1 LEU 294 HD13 -0.04 -0.04 -0.14 -0.04 0.93 0.67 3k61A1 LEU 294 HD23 0.00 -0.03 -0.07 -0.04 0.89 0.75 3k61A1 GLN 295 H -0.01 0.31 -0.31 -0.55 8.47 7.91 3k61A1 GLN 295 HA 0.00 0.18 0.58 -0.75 4.36 4.36 3k61A1 GLN 295 HB2 -0.00 -0.04 0.07 -0.04 2.15 2.14 3k61A1 GLN 295 HB3 -0.01 -0.01 0.02 -0.04 2.02 1.97 3k61A1 GLN 295 HG2 -0.01 0.07 0.08 -0.04 2.40 2.50 3k61A1 GLN 295 HG3 0.00 -0.01 -0.20 -0.04 2.39 2.14 3k61A1 GLN 295 HE21 -0.01 -0.05 -0.05 -0.04 6.97 6.83 3k61A1 GLN 295 HE22 -0.00 -0.01 -0.04 -0.04 7.69 7.60 3k61A1 ASN 296 H 0.00 0.28 -0.23 -0.55 8.53 8.04 3k61A1 ASN 296 HA 0.01 0.12 0.73 -0.75 4.76 4.87 3k61A1 ASN 296 HB2 0.00 0.13 0.08 -0.04 2.88 3.06 3k61A1 ASN 296 HB3 0.01 -0.10 -0.04 -0.04 2.79 2.62 3k61A1 ASN 296 HD21 0.01 -0.08 -0.02 -0.04 7.03 6.90 3k61A1 ASN 296 HD22 0.01 -0.01 -0.04 -0.04 7.74 7.66 3k61A1 MET 297 H -0.00 0.56 0.08 -0.55 8.47 8.56 3k61A1 MET 297 HA -0.02 -0.04 0.40 -0.75 4.52 4.10 3k61A1 MET 297 HB2 -0.01 0.15 0.02 -0.04 2.15 2.27 3k61A1 MET 297 HB3 -0.02 -0.14 0.01 -0.04 2.03 1.84 3k61A1 MET 297 HG2 -0.06 -0.07 0.02 -0.04 2.63 2.48 3k61A1 MET 297 HG3 -0.02 0.06 0.10 -0.04 2.56 2.66 3k61A1 MET 297 HE3 -0.07 -0.00 -0.08 -0.04 2.10 1.90 3k61A1 ASP 298 H 0.03 0.04 0.15 -0.55 8.40 8.07 3k61A1 ASP 298 HA 0.04 0.14 0.52 -0.75 4.63 4.57 3k61A1 ASP 298 HB2 0.04 -0.09 0.11 -0.04 2.71 2.72 3k61A1 ASP 298 HB3 0.04 -0.08 0.08 -0.04 2.70 2.69 3k61A1 LEU 299 H 0.03 0.15 0.19 -0.55 8.37 8.20 3k61A1 LEU 299 HA 0.03 0.26 0.31 -0.75 4.35 4.19 3k61A1 LEU 299 HB2 0.03 0.12 0.18 -0.04 1.64 1.92 3k61A1 LEU 299 HB3 0.02 -0.11 0.14 -0.04 1.64 1.65 3k61A1 LEU 299 HG 0.04 -0.09 -0.10 -0.04 1.64 1.44 3k61A1 LEU 299 HD13 0.05 0.03 0.13 -0.04 0.93 1.10 3k61A1 LEU 299 HD23 0.03 -0.00 0.04 -0.04 0.89 0.93 3k61A1 SER 300 H 0.02 0.07 -0.16 -0.55 8.46 7.85 3k61A1 SER 300 HA 0.02 0.09 0.39 -0.75 4.49 4.24 3k61A1 SER 300 HB2 0.01 0.04 0.03 -0.04 3.95 3.99 3k61A1 SER 300 HB3 0.02 0.01 0.08 -0.04 3.93 3.99 3k61A1 LEU 301 H 0.01 0.19 -0.34 -0.55 8.37 7.68 3k61A1 LEU 301 HA -0.01 0.09 0.65 -0.75 4.35 4.33 3k61A1 LEU 301 HB2 -0.02 0.07 0.05 -0.04 1.64 1.70 3k61A1 LEU 301 HB3 -0.04 0.05 -0.08 -0.04 1.64 1.54 3k61A1 LEU 301 HG -0.06 0.00 -0.08 -0.04 1.64 1.47 3k61A1 LEU 301 HD13 -0.05 0.01 -0.04 -0.04 0.93 0.81 3k61A1 LEU 301 HD23 0.00 -0.02 -0.11 -0.04 0.89 0.72 3k61A1 ALA 302 H 0.01 0.58 -0.10 -0.55 8.40 8.33 3k61A1 ALA 302 HA 0.01 0.00 0.45 -0.75 4.34 4.04 3k61A1 ALA 302 HB3 0.02 0.05 0.04 -0.04 1.41 1.48 3k61A1 CYS 303 H 0.03 0.58 -0.19 -0.55 8.50 8.37 3k61A1 CYS 303 HA 0.08 0.04 0.44 -0.75 4.58 4.38 3k61A1 CYS 303 HB2 0.04 0.10 0.10 -0.04 2.97 3.17 3k61A1 CYS 303 HB3 0.06 -0.06 -0.00 -0.04 2.97 2.93 3k61A1 LYS 304 H 0.02 0.27 -0.39 -0.55 8.42 7.76 3k61A1 LYS 304 HA 0.02 0.02 0.48 -0.75 4.32 4.09 3k61A1 LYS 304 HB2 -0.01 0.17 0.14 -0.04 1.87 2.13 3k61A1 LYS 304 HB3 -0.01 -0.04 0.03 -0.04 1.79 1.73 3k61A1 LYS 304 HG2 0.00 -0.05 0.02 -0.04 1.46 1.40 3k61A1 LYS 304 HG3 0.00 0.23 0.13 -0.04 1.46 1.78 3k61A1 LYS 304 HD2 -0.02 -0.02 0.02 -0.04 1.69 1.63 3k61A1 LYS 304 HD3 -0.01 -0.02 -0.00 -0.04 1.68 1.61 3k61A1 LYS 304 HE2 -0.00 0.02 -0.02 -0.04 2.99 2.96 3k61A1 LYS 304 HE3 -0.01 -0.05 -0.02 -0.04 2.99 2.87 3k61A1 LEU 305 H 0.02 0.39 -0.25 -0.55 8.37 7.98 3k61A1 LEU 305 HA 0.02 0.02 0.49 -0.75 4.35 4.12 3k61A1 LEU 305 HB2 0.02 0.26 0.14 -0.04 1.64 2.02 3k61A1 LEU 305 HB3 0.02 -0.04 -0.09 -0.04 1.64 1.48 3k61A1 LEU 305 HG -0.00 0.05 -0.00 -0.04 1.64 1.64 3k61A1 LEU 305 HD13 0.01 -0.01 -0.10 -0.04 0.93 0.79 3k61A1 LEU 305 HD23 0.01 -0.01 -0.01 -0.04 0.89 0.84 3k61A1 VAL 306 H 0.06 0.39 -0.29 -0.55 8.24 7.85 3k61A1 VAL 306 HA 0.09 0.01 0.41 -0.75 4.13 3.89 3k61A1 VAL 306 HB 0.14 0.19 0.13 -0.04 2.12 2.54 3k61A1 VAL 306 HG13 0.29 -0.02 -0.17 -0.04 0.97 1.02 3k61A1 VAL 306 HG23 0.07 0.03 -0.03 -0.04 0.95 0.98 3k61A1 GLN 307 H 0.06 0.31 -0.25 -0.55 8.47 8.04 3k61A1 GLN 307 HA -0.03 0.04 0.44 -0.75 4.36 4.06 3k61A1 GLN 307 HB2 -0.01 0.11 0.07 -0.04 2.15 2.29 3k61A1 GLN 307 HB3 -0.05 -0.08 0.09 -0.04 2.02 1.94 3k61A1 GLN 307 HG2 0.04 0.13 0.09 -0.04 2.40 2.61 3k61A1 GLN 307 HG3 0.01 -0.10 0.02 -0.04 2.39 2.28 3k61A1 GLN 307 HE21 0.18 0.06 0.09 -0.04 6.97 7.25 3k61A1 GLN 307 HE22 0.09 0.14 0.03 -0.04 7.69 7.91 3k61A1 ALA 308 H 0.02 0.28 -0.53 -0.55 8.40 7.62 3k61A1 ALA 308 HA -0.03 0.04 0.53 -0.75 4.34 4.13 3k61A1 ALA 308 HB3 0.01 0.05 0.16 -0.04 1.41 1.59 3k61A1 LEU 309 H 0.07 0.38 -0.41 -0.55 8.37 7.86 3k61A1 LEU 309 HA 0.01 -0.05 0.49 -0.75 4.35 4.04 3k61A1 LEU 309 HB2 0.33 0.13 0.08 -0.04 1.64 2.14 3k61A1 LEU 309 HB3 0.11 -0.02 0.00 -0.04 1.64 1.69 3k61A1 LEU 309 HG 0.07 0.07 0.05 -0.04 1.64 1.79 3k61A1 LEU 309 HD13 0.06 -0.00 0.00 -0.04 0.93 0.95 3k61A1 LEU 309 HD23 -0.01 -0.04 -0.05 -0.04 0.89 0.76 3k61A1 PRO 310 HA -0.05 0.11 0.49 -0.51 4.44 4.48 3k61A1 PRO 310 HB2 -0.06 -0.27 -0.05 -0.04 2.28 1.86 3k61A1 PRO 310 HB3 -0.04 0.05 0.09 -0.04 2.02 2.09 3k61A1 PRO 310 HG2 -0.09 0.01 -0.11 -0.04 2.03 1.80 3k61A1 PRO 310 HG3 -0.05 0.01 -0.09 -0.04 2.03 1.86 3k61A1 PRO 310 HD2 -0.02 0.11 0.19 -0.04 3.68 3.91 3k61A1 PRO 310 HD3 -0.02 0.12 0.17 -0.04 3.65 3.88 3k61A1 ARG 311 H -0.04 0.09 0.13 -0.55 8.46 8.09 3k61A1 ARG 311 HA -0.12 0.27 0.82 -0.75 4.34 4.56 3k61A1 ARG 311 HB2 0.03 -0.05 0.06 -0.04 1.90 1.90 3k61A1 ARG 311 HB3 0.09 0.02 0.14 -0.04 1.80 2.00 3k61A1 ARG 311 HG2 -0.10 -0.03 -0.03 -0.04 1.67 1.47 3k61A1 ARG 311 HG3 -0.12 -0.01 -0.02 -0.04 1.67 1.48 3k61A1 ARG 311 HD2 -0.22 -0.09 -0.12 -0.04 3.22 2.76 3k61A1 ARG 311 HD3 -0.06 0.12 -0.71 -0.04 3.22 2.53 3k61A1 ASP 312 H -0.04 -0.03 -0.12 -0.55 8.40 7.67 3k61A1 ASP 312 HA 0.21 0.36 0.92 -0.75 4.63 5.36 3k61A1 ASP 312 HB2 0.07 -0.13 0.23 -0.04 2.71 2.84 3k61A1 ASP 312 HB3 0.06 0.14 -0.01 -0.04 2.70 2.85 3k61A1 ALA 313 H 0.07 0.22 0.14 -0.55 8.40 8.29 3k61A1 ALA 313 HA 0.09 0.12 0.42 -0.75 4.34 4.21 3k61A1 ALA 313 HB3 0.04 0.04 0.09 -0.04 1.41 1.54 3k61A1 ARG 314 H 0.00 0.05 -0.35 -0.55 8.46 7.61 3k61A1 ARG 314 HA -0.02 0.08 0.37 -0.75 4.34 4.02 3k61A1 ARG 314 HB2 -0.03 -0.07 -0.01 -0.04 1.90 1.74 3k61A1 ARG 314 HB3 -0.04 0.07 -0.00 -0.04 1.80 1.79 3k61A1 ARG 314 HG2 -0.01 0.06 0.01 -0.04 1.67 1.68 3k61A1 ARG 314 HG3 -0.00 -0.07 0.02 -0.04 1.67 1.57 3k61A1 ARG 314 HD2 -0.02 0.02 0.01 -0.04 3.22 3.19 3k61A1 ARG 314 HD3 -0.01 0.05 0.00 -0.04 3.22 3.22 3k61A1 LEU 315 H -0.13 0.42 -0.36 -0.55 8.37 7.76 3k61A1 LEU 315 HA -0.16 0.09 0.48 -0.75 4.35 4.02 3k61A1 LEU 315 HB2 -0.41 0.13 -0.10 -0.04 1.64 1.22 3k61A1 LEU 315 HB3 -0.94 0.06 -0.06 -0.04 1.64 0.66 3k61A1 LEU 315 HG -0.42 -0.06 -0.15 -0.04 1.64 0.97 3k61A1 LEU 315 HD13 -0.15 0.02 0.02 -0.04 0.93 0.77 3k61A1 LEU 315 HD23 -0.90 0.04 -0.04 -0.04 0.89 -0.04 3k61A1 ILE 316 H -0.00 0.25 -0.18 -0.55 8.25 7.77 3k61A1 ILE 316 HA 0.05 0.07 0.44 -0.75 4.18 3.99 3k61A1 ILE 316 HB 0.06 0.14 0.14 -0.04 1.89 2.18 3k61A1 ILE 316 HG12 0.19 0.04 -0.02 -0.04 1.49 1.66 3k61A1 ILE 316 HG13 0.27 0.00 -0.02 -0.04 1.21 1.42 3k61A1 ILE 316 HG23 0.05 -0.01 -0.16 -0.04 0.93 0.77 3k61A1 ILE 316 HD13 0.06 -0.01 -0.00 -0.04 0.88 0.88 3k61A1 ALA 317 H -0.01 0.40 -0.18 -0.55 8.40 8.06 3k61A1 ALA 317 HA -0.01 0.01 0.31 -0.75 4.34 3.90 3k61A1 ALA 317 HB3 -0.02 0.04 0.06 -0.04 1.41 1.45 3k61A1 ILE 318 H -0.06 0.34 -0.46 -0.55 8.25 7.52 3k61A1 ILE 318 HA -0.07 -0.01 0.37 -0.75 4.18 3.71 3k61A1 ILE 318 HB -0.09 0.13 0.15 -0.04 1.89 2.04 3k61A1 ILE 318 HG12 -0.06 -0.05 -0.05 -0.04 1.49 1.29 3k61A1 ILE 318 HG13 -0.06 -0.02 -0.01 -0.04 1.21 1.08 3k61A1 ILE 318 HG23 -0.08 -0.01 -0.27 -0.04 0.93 0.52 3k61A1 ILE 318 HD13 -0.06 -0.01 -0.03 -0.04 0.88 0.74 3k61A1 CYS 319 H -0.06 0.51 -0.09 -0.55 8.50 8.31 3k61A1 CYS 319 HA -0.08 0.02 0.40 -0.75 4.58 4.17 3k61A1 CYS 319 HB2 -0.01 0.06 0.12 -0.04 2.97 3.11 3k61A1 CYS 319 HB3 -0.03 -0.05 0.04 -0.04 2.97 2.89 3k61A1 VAL 320 H -0.02 0.43 -0.38 -0.55 8.24 7.72 3k61A1 VAL 320 HA 0.03 -0.01 0.65 -0.75 4.13 4.04 3k61A1 VAL 320 HB 0.02 -0.12 0.13 -0.04 2.12 2.11 3k61A1 VAL 320 HG13 0.01 0.04 -0.05 -0.04 0.97 0.93 3k61A1 VAL 320 HG23 0.00 0.03 -0.10 -0.04 0.95 0.84 3k61A1 ASP 321 H -0.06 0.32 -0.33 -0.55 8.40 7.79 3k61A1 ASP 321 HA -0.10 0.07 0.71 -0.75 4.63 4.56 3k61A1 ASP 321 HB2 -0.08 0.21 0.16 -0.04 2.71 2.97 3k61A1 ASP 321 HB3 -0.10 -0.00 0.18 -0.04 2.70 2.73 3k61A1 GLN 322 H -0.32 0.16 0.20 -0.55 8.47 7.95 3k61A1 GLN 322 HA -1.31 0.10 0.32 -0.75 4.36 2.72 3k61A1 GLN 322 HB2 -0.79 0.01 0.15 -0.04 2.15 1.48 3k61A1 GLN 322 HB3 -0.36 -0.02 0.10 -0.04 2.02 1.69 3k61A1 GLN 322 HG2 -0.30 0.04 -0.07 -0.04 2.40 2.02 3k61A1 GLN 322 HG3 -0.90 0.01 0.08 -0.04 2.39 1.54 3k61A1 GLN 322 HE21 0.03 0.00 0.01 -0.04 6.97 6.97 3k61A1 GLN 322 HE22 0.06 0.02 0.01 -0.04 7.69 7.74 3k61A1 ASN 323 H -0.20 -0.03 -0.22 -0.55 8.53 7.53 3k61A1 ASN 323 HA -0.01 0.23 0.86 -0.75 4.76 5.08 3k61A1 ASN 323 HB2 -0.15 0.01 -0.03 -0.04 2.88 2.68 3k61A1 ASN 323 HB3 -0.14 0.11 -0.03 -0.04 2.79 2.69 3k61A1 ASN 323 HD21 -0.18 0.01 0.01 -0.04 7.03 6.82 3k61A1 ASN 323 HD22 -0.17 0.02 0.02 -0.04 7.74 7.56 3k61A1 ALA 324 H -0.12 -0.03 -0.05 -0.55 8.40 7.65 3k61A1 ALA 324 HA -0.07 0.17 0.35 -0.75 4.34 4.04 3k61A1 ALA 324 HB3 -0.08 0.01 -0.02 -0.04 1.41 1.28 3k61A1 ASN 325 H -0.15 0.38 -0.32 -0.55 8.53 7.90 3k61A1 ASN 325 HA -0.13 -0.01 0.27 -0.75 4.76 4.14 3k61A1 ASN 325 HB2 -0.15 -0.04 0.06 -0.04 2.88 2.71 3k61A1 ASN 325 HB3 -0.14 0.21 -0.04 -0.04 2.79 2.78 3k61A1 ASN 325 HD21 -0.48 -0.00 -0.04 -0.04 7.03 6.46 3k61A1 ASN 325 HD22 -0.32 0.28 -0.04 -0.04 7.74 7.62 3k61A1 HIS 326 H -0.08 0.39 -0.52 -0.55 8.41 7.65 3k61A1 HIS 326 HA -0.10 -0.00 0.35 -0.75 4.63 4.13 3k61A1 HIS 326 HB2 -0.10 0.21 0.03 -0.04 3.26 3.37 3k61A1 HIS 326 HB3 -0.08 -0.04 0.02 -0.04 3.20 3.05 3k61A1 HIS 326 HD2 -0.14 0.13 0.14 -0.04 6.97 7.06 3k61A1 HIS 326 HE1 -0.05 -0.03 -0.02 -0.04 7.75 7.61 3k61A1 VAL 327 H -0.04 0.53 -0.27 -0.55 8.24 7.91 3k61A1 VAL 327 HA -0.05 0.07 0.57 -0.75 4.13 3.97 3k61A1 VAL 327 HB -0.06 0.14 0.13 -0.04 2.12 2.28 3k61A1 VAL 327 HG13 -0.05 -0.01 -0.17 -0.04 0.97 0.70 3k61A1 VAL 327 HG23 -0.04 0.00 0.06 -0.04 0.95 0.93 3k61A1 ILE 328 H -0.11 0.32 -0.14 -0.55 8.25 7.77 3k61A1 ILE 328 HA -0.19 0.03 0.36 -0.75 4.18 3.62 3k61A1 ILE 328 HB -0.16 0.16 0.11 -0.04 1.89 1.96 3k61A1 ILE 328 HG12 -0.11 0.07 -0.01 -0.04 1.49 1.40 3k61A1 ILE 328 HG13 -0.12 -0.02 -0.04 -0.04 1.21 0.98 3k61A1 ILE 328 HG23 -0.20 -0.01 -0.07 -0.04 0.93 0.60 3k61A1 ILE 328 HD13 -0.12 -0.02 -0.07 -0.04 0.88 0.64 3k61A1 GLN 329 H -0.15 0.44 -0.14 -0.55 8.47 8.07 3k61A1 GLN 329 HA -0.21 0.03 0.44 -0.75 4.36 3.86 3k61A1 GLN 329 HB2 -0.07 0.07 0.03 -0.04 2.15 2.14 3k61A1 GLN 329 HB3 -0.09 -0.01 -0.03 -0.04 2.02 1.84 3k61A1 GLN 329 HG2 -0.16 -0.03 -0.06 -0.04 2.40 2.12 3k61A1 GLN 329 HG3 -0.20 0.16 -0.11 -0.04 2.39 2.19 3k61A1 GLN 329 HE21 -0.21 -0.03 -0.11 -0.04 6.97 6.58 3k61A1 GLN 329 HE22 -0.36 0.01 -0.24 -0.04 7.69 7.06 3k61A1 LYS 330 H -0.10 0.46 -0.35 -0.55 8.42 7.87 3k61A1 LYS 330 HA -0.09 0.03 0.50 -0.75 4.32 4.01 3k61A1 LYS 330 HB2 -0.05 0.03 0.12 -0.04 1.87 1.93 3k61A1 LYS 330 HB3 -0.07 0.10 0.16 -0.04 1.79 1.94 3k61A1 LYS 330 HG2 -0.04 0.04 0.04 -0.04 1.46 1.46 3k61A1 LYS 330 HG3 -0.06 -0.03 -0.25 -0.04 1.46 1.09 3k61A1 LYS 330 HD2 -0.03 0.01 -0.03 -0.04 1.69 1.59 3k61A1 LYS 330 HD3 -0.05 -0.04 0.06 -0.04 1.68 1.60 3k61A1 LYS 330 HE2 -0.03 0.00 -0.02 -0.04 2.99 2.90 3k61A1 LYS 330 HE3 -0.03 -0.01 -0.05 -0.04 2.99 2.85 3k61A1 VAL 331 H -0.19 0.57 -0.13 -0.55 8.24 7.95 3k61A1 VAL 331 HA -0.16 0.01 0.34 -0.75 4.13 3.57 3k61A1 VAL 331 HB -0.36 0.13 0.15 -0.04 2.12 2.00 3k61A1 VAL 331 HG13 -0.46 -0.02 -0.21 -0.04 0.97 0.24 3k61A1 VAL 331 HG23 -0.10 0.04 -0.03 -0.04 0.95 0.82 3k61A1 VAL 332 H -0.53 0.48 -0.23 -0.55 8.24 7.41 3k61A1 VAL 332 HA -1.49 -0.01 0.27 -0.75 4.13 2.15 3k61A1 VAL 332 HB -0.41 0.11 0.08 -0.04 2.12 1.85 3k61A1 VAL 332 HG13 -0.27 -0.02 -0.21 -0.04 0.97 0.43 3k61A1 VAL 332 HG23 -1.10 0.02 -0.02 -0.04 0.95 -0.19 3k61A1 ALA 333 H -0.21 0.31 -0.42 -0.55 8.40 7.54 3k61A1 ALA 333 HA -0.05 0.01 0.42 -0.75 4.34 3.97 3k61A1 ALA 333 HB3 -0.06 -0.01 0.08 -0.04 1.41 1.37 3k61A1 VAL 334 H -0.08 0.45 -0.12 -0.55 8.24 7.95 3k61A1 VAL 334 HA 0.02 0.23 1.04 -0.75 4.13 4.67 3k61A1 VAL 334 HB 0.01 -0.02 0.10 -0.04 2.12 2.17 3k61A1 VAL 334 HG13 -0.01 -0.03 -0.15 -0.04 0.97 0.74 3k61A1 VAL 334 HG23 -0.02 0.07 -0.27 -0.04 0.95 0.68 3k61A1 ILE 335 H 0.03 0.59 0.02 -0.55 8.25 8.34 3k61A1 ILE 335 HA 0.11 0.16 0.94 -0.75 4.18 4.64 3k61A1 ILE 335 HB 0.23 0.05 -0.02 -0.04 1.89 2.11 3k61A1 ILE 335 HG12 -0.00 0.02 -0.11 -0.04 1.49 1.36 3k61A1 ILE 335 HG13 0.05 -0.08 -0.09 -0.04 1.21 1.06 3k61A1 ILE 335 HG23 0.22 -0.00 -0.07 -0.04 0.93 1.04 3k61A1 ILE 335 HD13 0.05 0.04 -0.19 -0.04 0.88 0.74 3k61A1 PRO 336 HA 0.13 0.13 0.46 -0.51 4.44 4.65 3k61A1 PRO 336 HB2 0.02 -0.12 0.02 -0.04 2.28 2.16 3k61A1 PRO 336 HB3 0.03 0.00 0.09 -0.04 2.02 2.09 3k61A1 PRO 336 HG2 0.05 -0.01 0.06 -0.04 2.03 2.09 3k61A1 PRO 336 HG3 0.06 0.11 0.04 -0.04 2.03 2.20 3k61A1 PRO 336 HD2 0.10 0.03 0.18 -0.04 3.68 3.96 3k61A1 PRO 336 HD3 0.09 0.30 0.21 -0.04 3.65 4.21 3k61A1 LEU 337 H -0.08 0.17 0.14 -0.55 8.37 8.06 3k61A1 LEU 337 HA -1.58 0.15 0.13 -0.75 4.35 2.30 3k61A1 LEU 337 HB2 -0.42 0.15 0.07 -0.04 1.64 1.41 3k61A1 LEU 337 HB3 -0.28 -0.06 0.09 -0.04 1.64 1.35 3k61A1 LEU 337 HG -0.47 -0.06 -0.33 -0.04 1.64 0.73 3k61A1 LEU 337 HD13 -1.33 -0.00 -0.08 -0.04 0.93 -0.53 3k61A1 LEU 337 HD23 -0.24 0.02 -0.16 -0.04 0.89 0.47 3k61A1 LYS 338 H -0.18 0.07 -0.26 -0.55 8.42 7.50 3k61A1 LYS 338 HA -0.17 0.03 0.28 -0.75 4.32 3.70 3k61A1 LYS 338 HB2 -0.08 -0.03 0.06 -0.04 1.87 1.78 3k61A1 LYS 338 HB3 -0.05 0.03 -0.00 -0.04 1.79 1.73 3k61A1 LYS 338 HG2 -0.03 -0.01 -0.02 -0.04 1.46 1.36 3k61A1 LYS 338 HG3 -0.02 0.05 -0.13 -0.04 1.46 1.32 3k61A1 LYS 338 HD2 -0.06 -0.01 0.12 -0.04 1.69 1.70 3k61A1 LYS 338 HD3 -0.05 -0.02 0.02 -0.04 1.68 1.59 3k61A1 LYS 338 HE2 -0.02 -0.00 -0.01 -0.04 2.99 2.92 3k61A1 LYS 338 HE3 -0.01 0.03 -0.01 -0.04 2.99 2.96 3k61A1 ASN 339 H -0.07 0.45 -0.34 -0.55 8.53 8.03 3k61A1 ASN 339 HA 0.09 0.06 0.45 -0.75 4.76 4.62 3k61A1 ASN 339 HB2 0.20 0.17 -0.00 -0.04 2.88 3.21 3k61A1 ASN 339 HB3 0.17 0.03 0.04 -0.04 2.79 2.99 3k61A1 ASN 339 HD21 0.04 -0.07 -0.01 -0.04 7.03 6.95 3k61A1 ASN 339 HD22 0.08 0.22 0.04 -0.04 7.74 8.04 3k61A1 TRP 340 H -0.34 0.41 -0.24 -0.55 7.97 7.26 3k61A1 TRP 340 HA -0.26 0.22 0.91 -0.75 4.62 4.73 3k61A1 TRP 340 HB2 -0.30 -0.10 0.12 -0.04 3.23 2.91 3k61A1 TRP 340 HB3 -0.13 0.07 -0.13 -0.04 3.23 3.00 3k61A1 TRP 340 HD1 -0.03 -0.05 -0.33 -0.04 7.22 6.77 3k61A1 TRP 340 HE1 -0.03 0.54 -0.26 -0.04 10.20 10.42 3k61A1 TRP 340 HE3 -0.15 -0.18 -0.02 -0.04 7.59 7.20 3k61A1 TRP 340 HZ2 -0.03 0.13 -0.01 -0.04 7.44 7.49 3k61A1 TRP 340 HZ3 -0.07 -0.05 -0.06 -0.04 7.13 6.92 3k61A1 TRP 340 HH2 -0.04 0.05 -0.04 -0.04 7.19 7.11 3k61A1 GLU 341 H -0.14 0.36 -0.21 -0.55 8.60 8.06 3k61A1 GLU 341 HA -0.29 0.06 0.44 -0.75 4.29 3.75 3k61A1 GLU 341 HB2 -0.16 0.15 0.09 -0.04 2.09 2.13 3k61A1 GLU 341 HB3 -0.02 0.00 -0.05 -0.04 1.99 1.88 3k61A1 GLU 341 HG2 -0.10 -0.06 0.03 -0.04 2.34 2.17 3k61A1 GLU 341 HG3 -0.25 0.02 -0.03 -0.04 2.34 2.05 3k61A1 PHE 342 H 0.22 0.22 -0.29 -0.55 8.34 7.94 3k61A1 PHE 342 HA 0.07 0.04 0.39 -0.75 4.62 4.36 3k61A1 PHE 342 HB2 0.07 0.00 0.04 -0.04 3.15 3.22 3k61A1 PHE 342 HB3 0.04 0.02 0.04 -0.04 3.06 3.12 3k61A1 PHE 342 HD2 0.04 -0.04 -0.16 -0.04 7.28 7.08 3k61A1 PHE 342 HE2 0.01 0.12 -0.07 -0.04 7.38 7.39 3k61A1 PHE 342 HZ 0.01 0.15 0.01 -0.04 7.32 7.46 3k61A1 ILE 343 H -0.52 0.38 -0.53 -0.55 8.25 7.03 3k61A1 ILE 343 HA -0.12 0.07 0.49 -0.75 4.18 3.86 3k61A1 ILE 343 HB 0.05 0.19 0.09 -0.04 1.89 2.18 3k61A1 ILE 343 HG12 -0.66 0.00 -0.05 -0.04 1.49 0.75 3k61A1 ILE 343 HG13 -1.31 -0.05 0.01 -0.04 1.21 -0.18 3k61A1 ILE 343 HG23 -0.08 -0.01 -0.10 -0.04 0.93 0.69 3k61A1 ILE 343 HD13 -0.21 0.01 -0.01 -0.04 0.88 0.63 3k61A1 VAL 344 H 0.06 0.31 -0.10 -0.55 8.24 7.96 3k61A1 VAL 344 HA 0.12 0.05 0.40 -0.75 4.13 3.94 3k61A1 VAL 344 HB -0.01 0.14 0.18 -0.04 2.12 2.38 3k61A1 VAL 344 HG13 0.02 -0.02 -0.14 -0.04 0.97 0.79 3k61A1 VAL 344 HG23 0.09 0.02 0.01 -0.04 0.95 1.03 3k61A1 ASP 345 H 0.08 0.47 -0.16 -0.55 8.40 8.24 3k61A1 ASP 345 HA 0.06 0.04 0.31 -0.75 4.63 4.28 3k61A1 ASP 345 HB2 0.13 0.05 0.04 -0.04 2.71 2.90 3k61A1 ASP 345 HB3 0.08 -0.02 -0.03 -0.04 2.70 2.68 3k61A1 PHE 346 H 0.27 0.43 -0.35 -0.55 8.34 8.14 3k61A1 PHE 346 HA 0.18 -0.01 0.45 -0.75 4.62 4.50 3k61A1 PHE 346 HB2 0.15 0.10 0.14 -0.04 3.15 3.50 3k61A1 PHE 346 HB3 0.06 0.09 0.16 -0.04 3.06 3.33 3k61A1 PHE 346 HD2 0.03 0.07 -0.18 -0.04 7.28 7.15 3k61A1 PHE 346 HE2 -0.18 0.01 -0.22 -0.04 7.38 6.95 3k61A1 PHE 346 HZ -0.42 -0.09 -0.20 -0.04 7.32 6.57 3k61A1 VAL 347 H 0.25 0.58 -0.20 -0.55 8.24 8.33 3k61A1 VAL 347 HA 0.18 -0.04 0.26 -0.75 4.13 3.78 3k61A1 VAL 347 HB 0.11 0.13 0.09 -0.04 2.12 2.41 3k61A1 VAL 347 HG13 0.06 -0.02 -0.17 -0.04 0.97 0.80 3k61A1 VAL 347 HG23 0.16 0.01 -0.05 -0.04 0.95 1.03 3k61A1 ALA 348 H 0.07 0.53 -0.20 -0.55 8.40 8.25 3k61A1 ALA 348 HA 0.01 0.03 0.48 -0.75 4.34 4.11 3k61A1 ALA 348 HB3 0.02 -0.00 -0.02 -0.04 1.41 1.36 3k61A1 THR 349 H -0.02 0.36 -0.57 -0.55 8.28 7.51 3k61A1 THR 349 HA -0.10 0.07 0.53 -0.75 4.39 4.14 3k61A1 THR 349 HB -0.33 0.16 0.20 -0.04 4.32 4.30 3k61A1 THR 349 HG23 -0.48 -0.10 -0.05 -0.04 1.22 0.54 3k61A1 PRO 350 HA -0.05 0.13 0.26 -0.51 4.44 4.27 3k61A1 PRO 350 HB2 -0.08 -0.06 0.10 -0.04 2.28 2.20 3k61A1 PRO 350 HB3 -0.05 0.06 0.07 -0.04 2.02 2.06 3k61A1 PRO 350 HG2 -0.06 0.01 0.11 -0.04 2.03 2.05 3k61A1 PRO 350 HG3 -0.04 0.11 0.13 -0.04 2.03 2.18 3k61A1 PRO 350 HD2 -0.12 0.02 0.22 -0.04 3.68 3.76 3k61A1 PRO 350 HD3 -0.07 0.29 0.33 -0.04 3.65 4.17 3k61A1 GLU 351 H -0.20 0.12 -0.16 -0.55 8.60 7.81 3k61A1 GLU 351 HA -0.05 0.09 0.39 -0.75 4.29 3.96 3k61A1 GLU 351 HB2 -0.09 0.02 0.06 -0.04 2.09 2.04 3k61A1 GLU 351 HB3 -0.22 0.00 0.03 -0.04 1.99 1.77 3k61A1 GLU 351 HG2 -0.03 0.00 -0.02 -0.04 2.34 2.25 3k61A1 GLU 351 HG3 0.01 -0.00 -0.17 -0.04 2.34 2.13 3k61A1 HIS 352 H -0.32 0.23 -0.20 -0.55 8.41 7.58 3k61A1 HIS 352 HA -0.07 -0.02 0.57 -0.75 4.63 4.36 3k61A1 HIS 352 HB2 -0.25 0.33 0.15 -0.04 3.26 3.46 3k61A1 HIS 352 HB3 -0.20 -0.08 -0.03 -0.04 3.20 2.84 3k61A1 HIS 352 HD2 -0.13 -0.05 -0.14 -0.04 6.97 6.60 3k61A1 HIS 352 HE1 -0.48 0.01 0.01 -0.04 7.75 7.25 3k61A1 LEU 353 H -0.00 0.66 -0.14 -0.55 8.37 8.34 3k61A1 LEU 353 HA 0.04 -0.01 0.37 -0.75 4.35 4.00 3k61A1 LEU 353 HB2 0.01 0.32 0.03 -0.04 1.64 1.95 3k61A1 LEU 353 HB3 -0.01 0.04 -0.01 -0.04 1.64 1.62 3k61A1 LEU 353 HG 0.01 -0.11 -0.21 -0.04 1.64 1.29 3k61A1 LEU 353 HD13 0.02 -0.02 -0.08 -0.04 0.93 0.80 3k61A1 LEU 353 HD23 -0.00 -0.02 -0.24 -0.04 0.89 0.59 3k61A1 ARG 354 H -0.00 0.52 -0.23 -0.55 8.46 8.19 3k61A1 ARG 354 HA 0.01 0.01 0.31 -0.75 4.34 3.92 3k61A1 ARG 354 HB2 -0.01 0.08 0.09 -0.04 1.90 2.02 3k61A1 ARG 354 HB3 0.00 0.08 0.08 -0.04 1.80 1.92 3k61A1 ARG 354 HG2 0.01 -0.02 -0.14 -0.04 1.67 1.48 3k61A1 ARG 354 HG3 0.00 -0.02 -0.00 -0.04 1.67 1.60 3k61A1 ARG 354 HD2 0.00 -0.03 -0.03 -0.04 3.22 3.12 3k61A1 ARG 354 HD3 -0.01 -0.00 -0.02 -0.04 3.22 3.15 3k61A1 GLN 355 H 0.04 0.39 -0.28 -0.55 8.47 8.08 3k61A1 GLN 355 HA 0.03 0.03 0.42 -0.75 4.36 4.09 3k61A1 GLN 355 HB2 0.07 0.11 0.17 -0.04 2.15 2.46 3k61A1 GLN 355 HB3 0.05 -0.07 -0.02 -0.04 2.02 1.94 3k61A1 GLN 355 HG2 0.04 -0.05 0.02 -0.04 2.40 2.36 3k61A1 GLN 355 HG3 0.04 0.20 0.10 -0.04 2.39 2.69 3k61A1 GLN 355 HE21 0.05 -0.06 -0.02 -0.04 6.97 6.90 3k61A1 GLN 355 HE22 0.04 0.00 -0.02 -0.04 7.69 7.67 3k61A1 ILE 356 H 0.05 0.65 -0.12 -0.55 8.25 8.28 3k61A1 ILE 356 HA 0.03 -0.01 0.34 -0.75 4.18 3.79 3k61A1 ILE 356 HB 0.05 0.13 0.09 -0.04 1.89 2.12 3k61A1 ILE 356 HG12 0.06 -0.07 -0.02 -0.04 1.49 1.42 3k61A1 ILE 356 HG13 0.08 -0.02 0.00 -0.04 1.21 1.23 3k61A1 ILE 356 HG23 0.02 -0.04 -0.20 -0.04 0.93 0.67 3k61A1 ILE 356 HD13 0.17 -0.00 -0.13 -0.04 0.88 0.88 3k61A1 CYS 357 H 0.02 0.78 -0.05 -0.55 8.50 8.71 3k61A1 CYS 357 HA 0.01 0.04 0.41 -0.75 4.58 4.28 3k61A1 CYS 357 HB2 0.02 0.25 0.04 -0.04 2.97 3.23 3k61A1 CYS 357 HB3 0.02 -0.11 0.03 -0.04 2.97 2.86 3k61A1 SER 358 H 0.03 0.32 -0.64 -0.55 8.46 7.63 3k61A1 SER 358 HA 0.05 0.01 0.76 -0.75 4.49 4.55 3k61A1 SER 358 HB2 0.03 -0.12 0.15 -0.04 3.95 3.96 3k61A1 SER 358 HB3 0.02 0.20 0.12 -0.04 3.93 4.23 3k61A1 ASP 359 H 0.02 0.39 -0.48 -0.55 8.40 7.78 3k61A1 ASP 359 HA -0.02 0.15 0.93 -0.75 4.63 4.93 3k61A1 ASP 359 HB2 -0.00 0.16 0.07 -0.04 2.71 2.90 3k61A1 ASP 359 HB3 -0.04 0.08 0.18 -0.04 2.70 2.88 3k61A1 LYS 360 H -0.55 0.19 0.18 -0.55 8.42 7.68 3k61A1 LYS 360 HA -1.19 0.10 0.39 -0.75 4.32 2.86 3k61A1 LYS 360 HB2 -1.32 0.04 0.14 -0.04 1.87 0.68 3k61A1 LYS 360 HB3 -0.83 -0.04 0.20 -0.04 1.79 1.08 3k61A1 LYS 360 HG2 -1.73 0.02 -0.21 -0.04 1.46 -0.51 3k61A1 LYS 360 HG3 -0.79 0.02 -0.01 -0.04 1.46 0.64 3k61A1 LYS 360 HD2 -0.57 -0.01 0.03 -0.04 1.69 1.10 3k61A1 LYS 360 HD3 -0.47 0.02 -0.00 -0.04 1.68 1.19 3k61A1 LYS 360 HE2 -0.29 0.02 0.02 -0.04 2.99 2.70 3k61A1 LYS 360 HE3 -0.37 -0.02 0.04 -0.04 2.99 2.61 3k61A1 TYR 361 H -0.31 0.09 -0.03 -0.55 8.29 7.49 3k61A1 TYR 361 HA -0.19 0.13 0.65 -0.75 4.56 4.40 3k61A1 TYR 361 HB2 -0.14 0.07 -0.13 -0.04 3.06 2.82 3k61A1 TYR 361 HB3 -0.17 0.09 -0.08 -0.04 2.98 2.77 3k61A1 TYR 361 HD2 -0.13 0.12 -0.01 -0.04 7.15 7.09 3k61A1 TYR 361 HE2 -0.08 0.02 0.02 -0.04 6.85 6.76 3k61A1 GLY 362 H -0.06 -0.06 -0.18 -0.55 8.43 7.59 3k61A1 GLY 362 HA2 -0.03 0.13 0.33 -0.51 4.01 3.93 3k61A1 GLY 362 HA3 -0.03 0.17 0.27 -0.51 4.01 3.91 3k61A1 CYS 363 H -0.11 0.49 -0.34 -0.55 8.50 7.99 3k61A1 CYS 363 HA -0.04 -0.01 0.37 -0.75 4.58 4.15 3k61A1 CYS 363 HB2 -0.12 0.16 0.03 -0.04 2.97 2.99 3k61A1 CYS 363 HB3 -0.04 -0.05 -0.11 -0.04 2.97 2.73 3k61A1 ARG 364 H -0.12 0.28 -0.30 -0.55 8.46 7.77 3k61A1 ARG 364 HA -0.10 -0.00 0.40 -0.75 4.34 3.88 3k61A1 ARG 364 HB2 -0.10 0.19 0.10 -0.04 1.90 2.05 3k61A1 ARG 364 HB3 -0.11 -0.04 0.03 -0.04 1.80 1.64 3k61A1 ARG 364 HG2 -0.15 0.20 0.21 -0.04 1.67 1.88 3k61A1 ARG 364 HG3 -0.07 -0.03 0.05 -0.04 1.67 1.58 3k61A1 ARG 364 HD2 -0.13 -0.08 -0.08 -0.04 3.22 2.89 3k61A1 ARG 364 HD3 -0.17 0.01 0.01 -0.04 3.22 3.03 3k61A1 VAL 365 H -0.09 0.42 -0.34 -0.55 8.24 7.68 3k61A1 VAL 365 HA -0.12 0.02 0.38 -0.75 4.13 3.65 3k61A1 VAL 365 HB -0.07 0.19 0.16 -0.04 2.12 2.36 3k61A1 VAL 365 HG13 -0.09 -0.03 -0.15 -0.04 0.97 0.66 3k61A1 VAL 365 HG23 -0.12 0.02 0.05 -0.04 0.95 0.86 3k61A1 VAL 366 H -0.05 0.45 -0.12 -0.55 8.24 7.97 3k61A1 VAL 366 HA -0.02 0.02 0.36 -0.75 4.13 3.73 3k61A1 VAL 366 HB -0.02 0.08 0.10 -0.04 2.12 2.23 3k61A1 VAL 366 HG13 -0.01 -0.01 -0.15 -0.04 0.97 0.75 3k61A1 VAL 366 HG23 0.00 0.03 -0.06 -0.04 0.95 0.88 3k61A1 GLN 367 H -0.07 0.75 -0.11 -0.55 8.47 8.50 3k61A1 GLN 367 HA -0.10 -0.02 0.39 -0.75 4.36 3.87 3k61A1 GLN 367 HB2 -0.08 -0.02 0.03 -0.04 2.15 2.04 3k61A1 GLN 367 HB3 -0.10 0.12 0.11 -0.04 2.02 2.11 3k61A1 GLN 367 HG2 -0.12 -0.01 -0.08 -0.04 2.40 2.14 3k61A1 GLN 367 HG3 -0.17 0.00 -0.32 -0.04 2.39 1.86 3k61A1 GLN 367 HE21 -0.11 0.00 0.00 -0.04 6.97 6.82 3k61A1 GLN 367 HE22 -0.08 0.01 -0.04 -0.04 7.69 7.54 3k61A1 THR 368 H -0.10 0.55 -0.23 -0.55 8.28 7.95 3k61A1 THR 368 HA -0.09 0.00 0.33 -0.75 4.39 3.88 3k61A1 THR 368 HB -0.10 -0.01 0.07 -0.04 4.32 4.24 3k61A1 THR 368 HG23 -0.14 0.04 0.09 -0.04 1.22 1.16 3k61A1 ILE 369 H -0.08 0.52 -0.16 -0.55 8.25 7.98 3k61A1 ILE 369 HA 0.01 0.03 0.45 -0.75 4.18 3.91 3k61A1 ILE 369 HB 0.00 0.13 0.13 -0.04 1.89 2.12 3k61A1 ILE 369 HG12 -0.08 -0.05 -0.03 -0.04 1.49 1.30 3k61A1 ILE 369 HG13 -0.13 0.10 0.02 -0.04 1.21 1.16 3k61A1 ILE 369 HG23 0.18 -0.02 -0.20 -0.04 0.93 0.85 3k61A1 ILE 369 HD13 0.01 -0.03 -0.15 -0.04 0.88 0.66 3k61A1 ILE 370 H -0.03 0.64 -0.17 -0.55 8.25 8.15 3k61A1 ILE 370 HA 0.01 -0.02 0.29 -0.75 4.18 3.70 3k61A1 ILE 370 HB -0.07 0.15 0.13 -0.04 1.89 2.07 3k61A1 ILE 370 HG12 -0.03 -0.06 -0.05 -0.04 1.49 1.31 3k61A1 ILE 370 HG13 -0.02 0.07 -0.00 -0.04 1.21 1.22 3k61A1 ILE 370 HG23 0.05 -0.03 -0.20 -0.04 0.93 0.71 3k61A1 ILE 370 HD13 -0.01 -0.03 -0.14 -0.04 0.88 0.66 3k61A1 GLU 371 H -0.05 0.46 -0.27 -0.55 8.60 8.20 3k61A1 GLU 371 HA 0.05 -0.04 0.29 -0.75 4.29 3.83 3k61A1 GLU 371 HB2 -0.04 0.14 0.09 -0.04 2.09 2.24 3k61A1 GLU 371 HB3 0.00 -0.08 -0.01 -0.04 1.99 1.87 3k61A1 GLU 371 HG2 -0.14 -0.09 -0.03 -0.04 2.34 2.04 3k61A1 GLU 371 HG3 -0.21 0.26 0.06 -0.04 2.34 2.41 3k61A1 LYS 372 H 0.03 0.53 -0.13 -0.55 8.42 8.30 3k61A1 LYS 372 HA 0.07 0.01 0.49 -0.75 4.32 4.14 3k61A1 LYS 372 HB2 0.05 0.02 0.08 -0.04 1.87 1.99 3k61A1 LYS 372 HB3 0.20 0.05 0.14 -0.04 1.79 2.14 3k61A1 LYS 372 HG2 0.41 0.10 0.03 -0.04 1.46 1.96 3k61A1 LYS 372 HG3 0.34 -0.11 -0.13 -0.04 1.46 1.52 3k61A1 LYS 372 HD2 0.19 -0.04 0.05 -0.04 1.69 1.84 3k61A1 LYS 372 HD3 0.12 -0.06 0.14 -0.04 1.68 1.83 3k61A1 LYS 372 HE2 0.05 -0.08 0.00 -0.04 2.99 2.92 3k61A1 LYS 372 HE3 0.05 0.26 -0.02 -0.04 2.99 3.24 3k61A1 LEU 373 H 0.09 0.48 -0.34 -0.55 8.37 8.05 3k61A1 LEU 373 HA 0.06 0.03 0.47 -0.75 4.35 4.15 3k61A1 LEU 373 HB2 0.04 0.09 0.05 -0.04 1.64 1.78 3k61A1 LEU 373 HB3 0.01 -0.10 0.13 -0.04 1.64 1.64 3k61A1 LEU 373 HG 0.18 0.20 -0.03 -0.04 1.64 1.95 3k61A1 LEU 373 HD13 0.03 -0.05 -0.23 -0.04 0.93 0.63 3k61A1 LEU 373 HD23 -0.04 -0.01 -0.05 -0.04 0.89 0.75 3k61A1 THR 374 H 0.05 0.36 -0.61 -0.55 8.28 7.54 3k61A1 THR 374 HA 0.05 0.05 0.63 -0.75 4.39 4.37 3k61A1 THR 374 HB 0.06 0.08 0.08 -0.04 4.32 4.51 3k61A1 THR 374 HG23 0.06 -0.04 -0.25 -0.04 1.22 0.95 3k61A1 ALA 375 H 0.05 0.17 0.10 -0.55 8.40 8.17 3k61A1 ALA 375 HA 0.03 0.14 0.59 -0.75 4.34 4.35 3k61A1 ALA 375 HB3 0.03 0.00 0.16 -0.04 1.41 1.56 3k61A1 ASP 376 H 0.04 0.54 -0.06 -0.55 8.40 8.37 3k61A1 ASP 376 HA 0.03 0.24 0.89 -0.75 4.63 5.03 3k61A1 ASP 376 HB2 0.03 -0.16 0.18 -0.04 2.71 2.73 3k61A1 ASP 376 HB3 0.04 0.03 -0.05 -0.04 2.70 2.69 3k61A1 SER 377 H 0.03 0.19 0.15 -0.55 8.46 8.29 3k61A1 SER 377 HA 0.02 0.10 0.34 -0.75 4.49 4.19 3k61A1 SER 377 HB2 0.02 0.04 0.12 -0.04 3.95 4.09 3k61A1 SER 377 HB3 0.02 0.02 0.15 -0.04 3.93 4.07 3k61A1 MET 378 H 0.03 0.02 -0.49 -0.55 8.47 7.48 3k61A1 MET 378 HA 0.02 0.13 0.53 -0.75 4.52 4.45 3k61A1 MET 378 HB2 0.03 -0.07 0.05 -0.04 2.15 2.12 3k61A1 MET 378 HB3 0.03 0.11 -0.02 -0.04 2.03 2.11 3k61A1 MET 378 HG2 0.02 0.02 0.02 -0.04 2.63 2.66 3k61A1 MET 378 HG3 0.03 0.05 0.10 -0.04 2.56 2.70 3k61A1 MET 378 HE3 0.02 0.01 0.06 -0.04 2.10 2.14 3k61A1 ASN 379 H 0.03 0.57 -0.26 -0.55 8.53 8.32 3k61A1 ASN 379 HA 0.03 0.21 0.94 -0.75 4.76 5.19 3k61A1 ASN 379 HB2 0.03 0.02 0.15 -0.04 2.88 3.04 3k61A1 ASN 379 HB3 0.03 -0.09 0.17 -0.04 2.79 2.85 3k61A1 ASN 379 HD21 0.06 0.31 0.12 -0.04 7.03 7.48 3k61A1 ASN 379 HD22 0.04 0.36 0.10 -0.04 7.74 8.20 3k61A1 VAL 380 H 0.02 0.30 -0.20 -0.55 8.24 7.81 3k61A1 VAL 380 HA 0.02 0.09 0.31 -0.75 4.13 3.79 3k61A1 VAL 380 HB 0.01 -0.02 0.08 -0.04 2.12 2.16 3k61A1 VAL 380 HG13 0.02 -0.00 0.02 -0.04 0.97 0.96 3k61A1 VAL 380 HG23 0.02 0.06 -0.02 -0.04 0.95 0.97 3k61A1 ASP 381 H 0.02 0.09 -0.52 -0.55 8.40 7.45 3k61A1 ASP 381 HA 0.01 0.12 0.57 -0.75 4.63 4.58 3k61A1 ASP 381 HB2 0.02 -0.03 0.09 -0.04 2.71 2.74 3k61A1 ASP 381 HB3 0.02 -0.00 0.02 -0.04 2.70 2.69 3k61A1 LEU 382 H 0.02 0.45 -0.33 -0.55 8.37 7.96 3k61A1 LEU 382 HA 0.01 -0.02 0.45 -0.75 4.35 4.04 3k61A1 LEU 382 HB2 0.01 0.10 0.07 -0.04 1.64 1.77 3k61A1 LEU 382 HB3 0.01 -0.11 -0.02 -0.04 1.64 1.48 3k61A1 LEU 382 HG 0.02 0.09 0.10 -0.04 1.64 1.81 3k61A1 LEU 382 HD13 0.01 0.00 -0.07 -0.04 0.93 0.84 3k61A1 LEU 382 HD23 0.02 -0.02 -0.02 -0.04 0.89 0.83 3k61A1 THR 383 H 0.00 0.07 0.20 -0.55 8.28 8.00 3k61A1 THR 383 HA 0.00 0.21 0.65 -0.75 4.39 4.50 3k61A1 THR 383 HB 0.00 -0.10 0.17 -0.04 4.32 4.36 3k61A1 THR 383 HG23 0.00 0.06 0.11 -0.04 1.22 1.35 3k61A1 SER 384 H 0.00 0.19 0.18 -0.55 8.46 8.29 3k61A1 SER 384 HA 0.00 0.17 0.37 -0.75 4.49 4.28 3k61A1 SER 384 HB2 0.00 0.04 0.06 -0.04 3.95 4.02 3k61A1 SER 384 HB3 0.00 0.10 0.13 -0.04 3.93 4.12 3k61A1 ALA 385 H -0.00 0.10 -0.04 -0.55 8.40 7.91 3k61A1 ALA 385 HA -0.01 0.11 0.49 -0.75 4.34 4.18 3k61A1 ALA 385 HB3 -0.01 0.03 0.06 -0.04 1.41 1.45 3k61A1 ALA 386 H -0.01 0.06 -0.41 -0.55 8.40 7.50 3k61A1 ALA 386 HA -0.03 0.04 0.48 -0.75 4.34 4.08 3k61A1 ALA 386 HB3 -0.01 0.04 0.09 -0.04 1.41 1.49 3k61A1 GLN 387 H -0.00 0.46 -0.16 -0.55 8.47 8.21 3k61A1 GLN 387 HA -0.00 0.08 0.48 -0.75 4.36 4.16 3k61A1 GLN 387 HB2 0.00 0.05 0.17 -0.04 2.15 2.33 3k61A1 GLN 387 HB3 0.01 -0.03 -0.01 -0.04 2.02 1.95 3k61A1 GLN 387 HG2 0.01 0.07 -0.11 -0.04 2.40 2.33 3k61A1 GLN 387 HG3 0.01 -0.02 -0.08 -0.04 2.39 2.25 3k61A1 GLN 387 HE21 0.02 -0.04 -0.11 -0.04 6.97 6.79 3k61A1 GLN 387 HE22 0.01 0.07 -0.04 -0.04 7.69 7.69 3k61A1 ASN 388 H -0.01 0.59 -0.11 -0.55 8.53 8.45 3k61A1 ASN 388 HA -0.00 0.02 0.48 -0.75 4.76 4.50 3k61A1 ASN 388 HB2 -0.01 0.02 0.13 -0.04 2.88 2.99 3k61A1 ASN 388 HB3 -0.01 0.12 0.18 -0.04 2.79 3.04 3k61A1 ASN 388 HD21 -0.01 -0.02 -0.06 -0.04 7.03 6.90 3k61A1 ASN 388 HD22 -0.01 0.03 -0.09 -0.04 7.74 7.62 3k61A1 LEU 389 H -0.03 0.49 -0.12 -0.55 8.37 8.16 3k61A1 LEU 389 HA -0.05 -0.00 0.47 -0.75 4.35 4.02 3k61A1 LEU 389 HB2 -0.05 0.03 0.14 -0.04 1.64 1.72 3k61A1 LEU 389 HB3 -0.07 0.12 0.12 -0.04 1.64 1.77 3k61A1 LEU 389 HG -0.14 0.00 -0.15 -0.04 1.64 1.31 3k61A1 LEU 389 HD13 -0.06 -0.00 0.03 -0.04 0.93 0.85 3k61A1 LEU 389 HD23 -0.12 -0.02 -0.05 -0.04 0.89 0.66 3k61A1 ARG 390 H -0.04 0.57 -0.17 -0.55 8.46 8.26 3k61A1 ARG 390 HA -0.08 -0.03 0.40 -0.75 4.34 3.88 3k61A1 ARG 390 HB2 -0.03 0.02 0.14 -0.04 1.90 1.99 3k61A1 ARG 390 HB3 -0.01 0.10 0.17 -0.04 1.80 2.01 3k61A1 ARG 390 HG2 -0.00 0.04 -0.05 -0.04 1.67 1.62 3k61A1 ARG 390 HG3 0.00 0.02 0.03 -0.04 1.67 1.68 3k61A1 ARG 390 HD2 0.03 0.05 -0.64 -0.04 3.22 2.62 3k61A1 ARG 390 HD3 0.02 0.01 -0.11 -0.04 3.22 3.10 3k61A1 GLU 391 H -0.01 0.53 -0.19 -0.55 8.60 8.39 3k61A1 GLU 391 HA 0.02 0.05 0.44 -0.75 4.29 4.04 3k61A1 GLU 391 HB2 0.01 0.12 0.15 -0.04 2.09 2.34 3k61A1 GLU 391 HB3 0.01 0.05 0.15 -0.04 1.99 2.16 3k61A1 GLU 391 HG2 0.03 -0.02 0.02 -0.04 2.34 2.32 3k61A1 GLU 391 HG3 0.04 -0.05 -0.07 -0.04 2.34 2.22 3k61A1 ARG 392 H -0.02 0.54 -0.05 -0.55 8.46 8.38 3k61A1 ARG 392 HA 0.00 -0.01 0.45 -0.75 4.34 4.03 3k61A1 ARG 392 HB2 -0.03 0.14 0.19 -0.04 1.90 2.15 3k61A1 ARG 392 HB3 -0.02 -0.04 -0.02 -0.04 1.80 1.68 3k61A1 ARG 392 HG2 -0.00 -0.04 0.04 -0.04 1.67 1.63 3k61A1 ARG 392 HG3 -0.01 0.03 0.07 -0.04 1.67 1.72 3k61A1 ARG 392 HD2 -0.02 0.02 -0.03 -0.04 3.22 3.15 3k61A1 ARG 392 HD3 -0.02 -0.02 -0.00 -0.04 3.22 3.14 3k61A1 ALA 393 H -0.05 0.53 -0.15 -0.55 8.40 8.17 3k61A1 ALA 393 HA -0.04 -0.02 0.42 -0.75 4.34 3.95 3k61A1 ALA 393 HB3 -0.11 0.03 0.08 -0.04 1.41 1.37 3k61A1 LEU 394 H -0.02 0.59 -0.12 -0.55 8.37 8.26 3k61A1 LEU 394 HA -0.05 0.00 0.41 -0.75 4.35 3.96 3k61A1 LEU 394 HB2 -0.01 0.22 0.17 -0.04 1.64 1.98 3k61A1 LEU 394 HB3 0.01 0.06 0.23 -0.04 1.64 1.89 3k61A1 LEU 394 HG -0.20 -0.11 -0.23 -0.04 1.64 1.07 3k61A1 LEU 394 HD13 -0.12 -0.00 -0.04 -0.04 0.93 0.73 3k61A1 LEU 394 HD23 0.07 0.02 0.03 -0.04 0.89 0.96 3k61A1 GLN 395 H 0.02 0.69 -0.05 -0.55 8.47 8.58 3k61A1 GLN 395 HA 0.08 -0.02 0.39 -0.75 4.36 4.05 3k61A1 GLN 395 HB2 0.04 0.12 0.18 -0.04 2.15 2.44 3k61A1 GLN 395 HB3 0.06 -0.06 -0.01 -0.04 2.02 1.97 3k61A1 GLN 395 HG2 0.18 -0.06 0.02 -0.04 2.40 2.49 3k61A1 GLN 395 HG3 0.12 0.09 0.06 -0.04 2.39 2.62 3k61A1 GLN 395 HE21 0.03 -0.04 -0.04 -0.04 6.97 6.88 3k61A1 GLN 395 HE22 0.07 0.00 -0.03 -0.04 7.69 7.69 3k61A1 ARG 396 H -0.00 0.58 -0.15 -0.55 8.46 8.33 3k61A1 ARG 396 HA 0.01 -0.01 0.41 -0.75 4.34 4.00 3k61A1 ARG 396 HB2 -0.00 0.08 0.09 -0.04 1.90 2.02 3k61A1 ARG 396 HB3 0.00 -0.05 0.02 -0.04 1.80 1.74 3k61A1 ARG 396 HG2 0.01 -0.09 0.02 -0.04 1.67 1.57 3k61A1 ARG 396 HG3 -0.00 0.54 0.13 -0.04 1.67 2.29 3k61A1 ARG 396 HD2 0.01 -0.03 -0.02 -0.04 3.22 3.13 3k61A1 ARG 396 HD3 -0.00 -0.04 -0.05 -0.04 3.22 3.09 3k61A1 LEU 397 H -0.02 0.58 -0.15 -0.55 8.37 8.23 3k61A1 LEU 397 HA -0.00 0.04 0.46 -0.75 4.35 4.09 3k61A1 LEU 397 HB2 0.00 0.01 0.06 -0.04 1.64 1.67 3k61A1 LEU 397 HB3 -0.04 0.12 0.11 -0.04 1.64 1.79 3k61A1 LEU 397 HG -0.03 -0.05 -0.26 -0.04 1.64 1.26 3k61A1 LEU 397 HD13 0.01 -0.01 -0.04 -0.04 0.93 0.85 3k61A1 LEU 397 HD23 0.01 0.00 -0.10 -0.04 0.89 0.76 3k61A1 MET 398 H -0.10 0.65 -0.12 -0.55 8.47 8.35 3k61A1 MET 398 HA -0.11 -0.00 0.42 -0.75 4.52 4.07 3k61A1 MET 398 HB2 -0.29 0.11 0.11 -0.04 2.15 2.04 3k61A1 MET 398 HB3 -0.33 -0.10 -0.00 -0.04 2.03 1.57 3k61A1 MET 398 HG2 -0.37 0.13 0.03 -0.04 2.63 2.38 3k61A1 MET 398 HG3 -1.39 -0.05 -0.03 -0.04 2.56 1.04 3k61A1 MET 398 HE3 -0.12 0.01 -0.09 -0.04 2.10 1.87 3k61A1 THR 399 H 0.01 0.61 -0.17 -0.55 8.28 8.18 3k61A1 THR 399 HA 0.05 -0.00 0.50 -0.75 4.39 4.19 3k61A1 THR 399 HB 0.01 0.11 0.10 -0.04 4.32 4.50 3k61A1 THR 399 HG23 0.02 -0.03 -0.01 -0.04 1.22 1.16 3k61A1 SER 400 H -0.00 0.40 -0.25 -0.55 8.46 8.06 3k61A1 SER 400 HA -0.00 0.01 0.41 -0.75 4.49 4.15 3k61A1 SER 400 HB2 -0.01 0.11 0.18 -0.04 3.95 4.20 3k61A1 SER 400 HB3 -0.01 -0.06 0.01 -0.04 3.93 3.83 3k61A1 VAL 401 H -0.01 0.45 -0.15 -0.55 8.24 7.98 3k61A1 VAL 401 HA 0.00 0.03 0.38 -0.75 4.13 3.79 3k61A1 VAL 401 HB -0.02 0.04 0.12 -0.04 2.12 2.21 3k61A1 VAL 401 HG13 0.00 -0.02 -0.23 -0.04 0.97 0.68 3k61A1 VAL 401 HG23 -0.01 0.06 -0.05 -0.04 0.95 0.90 3k61A1 THR 402 H 0.02 0.72 -0.11 -0.55 8.28 8.36 3k61A1 THR 402 HA 0.03 -0.01 0.35 -0.75 4.39 4.01 3k61A1 THR 402 HB 0.05 -0.06 -0.02 -0.04 4.32 4.25 3k61A1 THR 402 HG23 0.11 0.00 0.02 -0.04 1.22 1.31 3k61A1 ASN 403 H 0.01 0.55 -0.24 -0.55 8.53 8.30 3k61A1 ASN 403 HA 0.01 0.04 0.52 -0.75 4.76 4.57 3k61A1 ASN 403 HB2 0.00 0.12 0.11 -0.04 2.88 3.07 3k61A1 ASN 403 HB3 -0.00 -0.09 0.06 -0.04 2.79 2.72 3k61A1 ASN 403 HD21 0.01 -0.08 -0.03 -0.04 7.03 6.88 3k61A1 ASN 403 HD22 -0.00 -0.03 -0.05 -0.04 7.74 7.62 3k61A1 ARG 404 H 0.00 0.41 -0.50 -0.55 8.46 7.82 3k61A1 ARG 404 HA 0.00 0.14 0.89 -0.75 4.34 4.62 3k61A1 ARG 404 HB2 0.00 0.11 0.06 -0.04 1.90 2.03 3k61A1 ARG 404 HB3 -0.00 -0.15 0.15 -0.04 1.80 1.76 3k61A1 ARG 404 HG2 -0.01 -0.01 -0.09 -0.04 1.67 1.52 3k61A1 ARG 404 HG3 -0.01 0.16 -0.10 -0.04 1.67 1.69 3k61A1 ARG 404 HD2 -0.02 0.01 -0.01 -0.04 3.22 3.16 3k61A1 ARG 404 HD3 -0.01 0.00 -0.08 -0.04 3.22 3.10 3k61A1 CYS 405 H 0.01 0.47 -0.38 -0.55 8.50 8.05 3k61A1 CYS 405 HA 0.01 0.05 0.24 -0.75 4.58 4.12 3k61A1 CYS 405 HB2 0.01 0.14 0.18 -0.04 2.97 3.26 3k61A1 CYS 405 HB3 0.01 0.02 0.05 -0.04 2.97 3.01 3k61A1 GLN 406 H 0.00 0.19 -0.25 -0.55 8.47 7.86 3k61A1 GLN 406 HA 0.00 0.07 0.32 -0.75 4.36 4.00 3k61A1 GLN 406 HB2 0.00 0.10 0.08 -0.04 2.15 2.29 3k61A1 GLN 406 HB3 0.00 -0.04 0.05 -0.04 2.02 1.99 3k61A1 GLN 406 HG2 0.00 0.01 -0.05 -0.04 2.40 2.33 3k61A1 GLN 406 HG3 0.01 -0.02 -0.28 -0.04 2.39 2.05 3k61A1 GLN 406 HE21 0.01 -0.00 -0.04 -0.04 6.97 6.89 3k61A1 GLN 406 HE22 0.01 -0.03 -0.06 -0.04 7.69 7.56 3k61A1 GLU 407 H 0.00 0.14 -0.20 -0.55 8.60 8.00 3k61A1 GLU 407 HA 0.00 0.02 0.38 -0.75 4.29 3.93 3k61A1 GLU 407 HB2 0.00 -0.03 0.08 -0.04 2.09 2.10 3k61A1 GLU 407 HB3 0.00 0.16 0.12 -0.04 1.99 2.23 3k61A1 GLU 407 HG2 -0.00 0.01 -0.31 -0.04 2.34 1.99 3k61A1 GLU 407 HG3 -0.00 -0.05 -0.01 -0.04 2.34 2.25 3k61A1 LEU 408 H 0.00 0.58 -0.19 -0.55 8.37 8.22 3k61A1 LEU 408 HA -0.01 -0.02 0.33 -0.75 4.35 3.90 3k61A1 LEU 408 HB2 0.01 0.07 0.01 -0.04 1.64 1.69 3k61A1 LEU 408 HB3 0.01 -0.05 -0.07 -0.04 1.64 1.49 3k61A1 LEU 408 HG 0.00 0.30 -0.04 -0.04 1.64 1.86 3k61A1 LEU 408 HD13 0.01 0.02 -0.09 -0.04 0.93 0.82 3k61A1 LEU 408 HD23 0.00 -0.03 -0.13 -0.04 0.89 0.69 3k61A1 ALA 409 H 0.00 0.86 -0.02 -0.55 8.40 8.69 3k61A1 ALA 409 HA 0.00 -0.02 0.34 -0.75 4.34 3.91 3k61A1 ALA 409 HB3 0.01 -0.00 0.03 -0.04 1.41 1.40 3k61A1 THR 410 H 0.01 0.43 -0.40 -0.55 8.28 7.78 3k61A1 THR 410 HA 0.07 -0.03 0.63 -0.75 4.39 4.31 3k61A1 THR 410 HB 0.06 -0.12 0.13 -0.04 4.32 4.36 3k61A1 THR 410 HG23 0.02 -0.01 -0.02 -0.04 1.22 1.18 3k61A1 ASN 411 H -0.03 0.39 -0.43 -0.55 8.53 7.91 3k61A1 ASN 411 HA -0.14 0.09 0.60 -0.75 4.76 4.55 3k61A1 ASN 411 HB2 -0.06 0.22 0.11 -0.04 2.88 3.11 3k61A1 ASN 411 HB3 -0.07 0.03 0.17 -0.04 2.79 2.88 3k61A1 ASN 411 HD21 -0.14 0.07 0.11 -0.04 7.03 7.04 3k61A1 ASN 411 HD22 -0.11 0.07 0.10 -0.04 7.74 7.76 3k61A1 GLU 412 H -0.63 0.17 0.20 -0.55 8.60 7.79 3k61A1 GLU 412 HA -2.37 0.08 0.30 -0.75 4.29 1.55 3k61A1 GLU 412 HB2 -0.96 0.03 0.08 -0.04 2.09 1.20 3k61A1 GLU 412 HB3 -1.09 0.01 0.16 -0.04 1.99 1.03 3k61A1 GLU 412 HG2 -0.77 -0.06 0.13 -0.04 2.34 1.60 3k61A1 GLU 412 HG3 -2.14 0.04 -0.15 -0.04 2.34 0.05 3k61A1 TYR 413 H -0.36 0.01 -0.23 -0.55 8.29 7.16 3k61A1 TYR 413 HA -0.02 0.23 0.96 -0.75 4.56 4.98 3k61A1 TYR 413 HB2 -0.10 0.13 -0.14 -0.04 3.06 2.90 3k61A1 TYR 413 HB3 -0.11 0.04 -0.08 -0.04 2.98 2.79 3k61A1 TYR 413 HD2 -0.12 0.15 -0.26 -0.04 7.15 6.87 3k61A1 TYR 413 HE2 -0.11 0.05 0.01 -0.04 6.85 6.76 3k61A1 ALA 414 H -0.01 0.06 -0.00 -0.55 8.40 7.90 3k61A1 ALA 414 HA 0.07 0.05 0.37 -0.75 4.34 4.07 3k61A1 ALA 414 HB3 0.01 0.08 0.14 -0.04 1.41 1.60 3k61A1 ASN 415 H -0.05 0.35 -0.33 -0.55 8.53 7.96 3k61A1 ASN 415 HA -0.02 0.02 0.45 -0.75 4.76 4.46 3k61A1 ASN 415 HB2 -0.04 -0.01 0.01 -0.04 2.88 2.80 3k61A1 ASN 415 HB3 -0.04 0.20 -0.06 -0.04 2.79 2.85 3k61A1 ASN 415 HD21 -0.20 0.04 -0.07 -0.04 7.03 6.76 3k61A1 ASN 415 HD22 -0.22 0.29 -0.13 -0.04 7.74 7.63 3k61A1 TYR 416 H 0.18 0.37 -0.38 -0.55 8.29 7.90 3k61A1 TYR 416 HA 0.00 0.05 0.39 -0.75 4.56 4.25 3k61A1 TYR 416 HB2 -0.02 0.14 0.06 -0.04 3.06 3.20 3k61A1 TYR 416 HB3 -0.01 -0.02 -0.03 -0.04 2.98 2.87 3k61A1 TYR 416 HD2 -0.03 0.10 0.03 -0.04 7.15 7.21 3k61A1 TYR 416 HE2 -0.06 0.07 0.04 -0.04 6.85 6.86 3k61A1 ILE 417 H 0.10 0.28 -0.28 -0.55 8.25 7.80 3k61A1 ILE 417 HA 0.07 0.06 0.46 -0.75 4.18 4.02 3k61A1 ILE 417 HB 0.04 0.16 0.12 -0.04 1.89 2.17 3k61A1 ILE 417 HG12 -0.01 -0.01 -0.04 -0.04 1.49 1.40 3k61A1 ILE 417 HG13 0.04 -0.03 -0.01 -0.04 1.21 1.17 3k61A1 ILE 417 HG23 0.02 -0.01 -0.17 -0.04 0.93 0.73 3k61A1 ILE 417 HD13 0.00 0.01 0.01 -0.04 0.88 0.86 3k61A1 ILE 418 H 0.04 0.46 -0.14 -0.55 8.25 8.05 3k61A1 ILE 418 HA 0.03 0.01 0.29 -0.75 4.18 3.76 3k61A1 ILE 418 HB 0.01 0.12 0.05 -0.04 1.89 2.04 3k61A1 ILE 418 HG12 0.02 0.19 -0.15 -0.04 1.49 1.51 3k61A1 ILE 418 HG13 0.01 -0.03 -0.18 -0.04 1.21 0.97 3k61A1 ILE 418 HG23 0.01 -0.01 -0.13 -0.04 0.93 0.76 3k61A1 ILE 418 HD13 0.02 -0.01 -0.12 -0.04 0.88 0.72 3k61A1 GLN 419 H 0.02 0.58 -0.25 -0.55 8.47 8.27 3k61A1 GLN 419 HA 0.01 0.00 0.41 -0.75 4.36 4.03 3k61A1 GLN 419 HB2 0.02 0.09 0.08 -0.04 2.15 2.30 3k61A1 GLN 419 HB3 0.02 -0.03 -0.10 -0.04 2.02 1.87 3k61A1 GLN 419 HG2 0.01 -0.03 -0.17 -0.04 2.40 2.17 3k61A1 GLN 419 HG3 -0.05 0.21 -0.06 -0.04 2.39 2.45 3k61A1 GLN 419 HE21 -0.52 -0.02 -0.12 -0.04 6.97 6.27 3k61A1 GLN 419 HE22 -0.36 0.03 -0.37 -0.04 7.69 6.95 3k61A1 HIS 420 H 0.14 0.54 -0.25 -0.55 8.41 8.30 3k61A1 HIS 420 HA -0.01 -0.00 0.40 -0.75 4.63 4.26 3k61A1 HIS 420 HB2 0.02 0.02 0.09 -0.04 3.26 3.36 3k61A1 HIS 420 HB3 0.01 0.12 0.15 -0.04 3.20 3.43 3k61A1 HIS 420 HD2 0.00 -0.01 -0.03 -0.04 6.97 6.89 3k61A1 HIS 420 HE1 -0.00 -0.01 -0.17 -0.04 7.75 7.52 3k61A1 ILE 421 H 0.09 0.56 -0.19 -0.55 8.25 8.15 3k61A1 ILE 421 HA -0.04 -0.02 0.30 -0.75 4.18 3.67 3k61A1 ILE 421 HB 0.03 0.09 0.06 -0.04 1.89 2.03 3k61A1 ILE 421 HG12 0.07 -0.05 -0.06 -0.04 1.49 1.41 3k61A1 ILE 421 HG13 0.13 0.13 -0.01 -0.04 1.21 1.42 3k61A1 ILE 421 HG23 0.06 -0.02 -0.23 -0.04 0.93 0.69 3k61A1 ILE 421 HD13 0.02 -0.03 -0.14 -0.04 0.88 0.69 3k61A1 VAL 422 H -0.03 0.55 -0.17 -0.55 8.24 8.05 3k61A1 VAL 422 HA -0.03 -0.05 0.36 -0.75 4.13 3.66 3k61A1 VAL 422 HB -0.02 0.08 0.03 -0.04 2.12 2.17 3k61A1 VAL 422 HG13 0.02 -0.01 -0.34 -0.04 0.97 0.61 3k61A1 VAL 422 HG23 0.00 0.02 -0.02 -0.04 0.95 0.91 3k61A1 SER 423 H -0.19 0.47 -0.35 -0.55 8.46 7.85 3k61A1 SER 423 HA -1.11 0.06 0.36 -0.75 4.49 3.05 3k61A1 SER 423 HB2 -0.25 0.06 0.04 -0.04 3.95 3.77 3k61A1 SER 423 HB3 -0.32 -0.11 0.02 -0.04 3.93 3.48 3k61A1 ASN 424 H -0.25 0.40 -0.42 -0.55 8.53 7.70 3k61A1 ASN 424 HA -0.17 0.06 0.57 -0.75 4.76 4.47 3k61A1 ASN 424 HB2 -0.56 0.19 0.02 -0.04 2.88 2.49 3k61A1 ASN 424 HB3 -0.20 0.00 0.09 -0.04 2.79 2.64 3k61A1 ASN 424 HD21 0.05 -0.03 -0.07 -0.04 7.03 6.94 3k61A1 ASN 424 HD22 -0.11 0.09 -0.09 -0.04 7.74 7.58 3k61A1 ASP 425 H -0.04 0.24 0.21 -0.55 8.40 8.26 3k61A1 ASP 425 HA 0.00 0.14 0.40 -0.75 4.63 4.41 3k61A1 ASP 425 HB2 0.01 -0.04 0.14 -0.04 2.71 2.78 3k61A1 ASP 425 HB3 0.02 -0.02 0.07 -0.04 2.70 2.72 3k61A1 ASP 426 H -0.01 0.09 -0.30 -0.55 8.40 7.64 3k61A1 ASP 426 HA 0.03 0.11 0.43 -0.75 4.63 4.44 3k61A1 ASP 426 HB2 0.02 0.01 -0.04 -0.04 2.71 2.66 3k61A1 ASP 426 HB3 0.04 0.03 -0.04 -0.04 2.70 2.68 3k61A1 LEU 427 H 0.01 0.55 -0.56 -0.55 8.37 7.82 3k61A1 LEU 427 HA 0.16 0.13 0.82 -0.75 4.35 4.71 3k61A1 LEU 427 HB2 0.01 0.28 0.12 -0.04 1.64 2.01 3k61A1 LEU 427 HB3 0.14 -0.13 0.17 -0.04 1.64 1.78 3k61A1 LEU 427 HG 0.05 -0.12 -0.31 -0.04 1.64 1.21 3k61A1 LEU 427 HD13 0.06 0.02 -0.11 -0.04 0.93 0.86 3k61A1 LEU 427 HD23 0.05 0.04 -0.04 -0.04 0.89 0.89 3k61A1 ALA 428 H 0.03 0.38 -0.24 -0.55 8.40 8.03 3k61A1 ALA 428 HA 0.01 0.15 0.25 -0.75 4.34 4.00 3k61A1 ALA 428 HB3 0.01 0.04 0.15 -0.04 1.41 1.56 3k61A1 VAL 429 H -0.05 0.15 -0.20 -0.55 8.24 7.59 3k61A1 VAL 429 HA -0.11 0.06 0.38 -0.75 4.13 3.70 3k61A1 VAL 429 HB -0.14 0.01 0.08 -0.04 2.12 2.02 3k61A1 VAL 429 HG13 -0.58 0.02 -0.07 -0.04 0.97 0.30 3k61A1 VAL 429 HG23 -0.24 0.00 -0.00 -0.04 0.95 0.67 3k61A1 TYR 430 H 0.01 0.31 -0.25 -0.55 8.29 7.81 3k61A1 TYR 430 HA -0.00 0.04 0.60 -0.75 4.56 4.44 3k61A1 TYR 430 HB2 0.00 0.18 0.09 -0.04 3.06 3.29 3k61A1 TYR 430 HB3 0.00 -0.02 0.01 -0.04 2.98 2.93 3k61A1 TYR 430 HD2 0.01 0.01 -0.01 -0.04 7.15 7.12 3k61A1 TYR 430 HE2 0.01 0.02 -0.06 -0.04 6.85 6.78 3k61A1 ARG 431 H 0.07 0.56 -0.09 -0.55 8.46 8.46 3k61A1 ARG 431 HA 0.03 -0.01 0.36 -0.75 4.34 3.97 3k61A1 ARG 431 HB2 -0.00 0.18 0.05 -0.04 1.90 2.09 3k61A1 ARG 431 HB3 0.01 0.05 0.11 -0.04 1.80 1.93 3k61A1 ARG 431 HG2 0.01 -0.07 -0.21 -0.04 1.67 1.36 3k61A1 ARG 431 HG3 0.00 -0.15 -0.17 -0.04 1.67 1.31 3k61A1 ARG 431 HD2 0.06 -0.06 -0.24 -0.04 3.22 2.93 3k61A1 ARG 431 HD3 -0.01 0.52 0.04 -0.04 3.22 3.74 3k61A1 GLU 432 H -0.02 0.45 -0.28 -0.55 8.60 8.21 3k61A1 GLU 432 HA -0.02 0.02 0.42 -0.75 4.29 3.95 3k61A1 GLU 432 HB2 -0.05 0.11 0.13 -0.04 2.09 2.23 3k61A1 GLU 432 HB3 -0.03 -0.08 0.05 -0.04 1.99 1.89 3k61A1 GLU 432 HG2 -0.01 -0.04 0.03 -0.04 2.34 2.27 3k61A1 GLU 432 HG3 -0.02 0.36 0.10 -0.04 2.34 2.74 3k61A1 CYS 433 H -0.03 0.43 -0.12 -0.55 8.50 8.23 3k61A1 CYS 433 HA -0.02 -0.00 0.43 -0.75 4.58 4.24 3k61A1 CYS 433 HB2 -0.03 0.02 0.14 -0.04 2.97 3.05 3k61A1 CYS 433 HB3 0.04 0.09 0.21 -0.04 2.97 3.27 3k61A1 ILE 434 H 0.03 0.63 -0.21 -0.55 8.25 8.15 3k61A1 ILE 434 HA 0.01 0.01 0.32 -0.75 4.18 3.76 3k61A1 ILE 434 HB 0.02 0.19 0.12 -0.04 1.89 2.18 3k61A1 ILE 434 HG12 0.03 -0.06 -0.02 -0.04 1.49 1.40 3k61A1 ILE 434 HG13 0.06 0.03 0.03 -0.04 1.21 1.28 3k61A1 ILE 434 HG23 0.00 -0.02 -0.22 -0.04 0.93 0.65 3k61A1 ILE 434 HD13 0.04 -0.01 -0.11 -0.04 0.88 0.76 3k61A1 ILE 435 H -0.01 0.55 -0.18 -0.55 8.25 8.06 3k61A1 ILE 435 HA -0.05 -0.05 0.37 -0.75 4.18 3.70 3k61A1 ILE 435 HB -0.04 0.08 0.18 -0.04 1.89 2.06 3k61A1 ILE 435 HG12 -0.07 -0.09 -0.00 -0.04 1.49 1.29 3k61A1 ILE 435 HG13 -0.03 0.23 0.08 -0.04 1.21 1.46 3k61A1 ILE 435 HG23 -0.09 -0.03 -0.16 -0.04 0.93 0.61 3k61A1 ILE 435 HD13 -0.04 -0.01 -0.06 -0.04 0.88 0.73 3k61A1 GLU 436 H -0.03 0.67 -0.06 -0.55 8.60 8.64 3k61A1 GLU 436 HA -0.04 -0.03 0.42 -0.75 4.29 3.89 3k61A1 GLU 436 HB2 -0.02 0.10 0.18 -0.04 2.09 2.30 3k61A1 GLU 436 HB3 -0.02 -0.04 0.00 -0.04 1.99 1.89 3k61A1 GLU 436 HG2 -0.03 -0.08 0.03 -0.04 2.34 2.22 3k61A1 GLU 436 HG3 -0.03 0.09 0.10 -0.04 2.34 2.46 3k61A1 LYS 437 H -0.01 0.69 0.00 -0.55 8.42 8.55 3k61A1 LYS 437 HA -0.01 0.12 0.46 -0.75 4.32 4.14 3k61A1 LYS 437 HB2 0.00 0.05 -0.00 -0.04 1.87 1.88 3k61A1 LYS 437 HB3 -0.00 -0.04 0.09 -0.04 1.79 1.80 3k61A1 LYS 437 HG2 -0.01 -0.04 -0.07 -0.04 1.46 1.30 3k61A1 LYS 437 HG3 -0.01 0.09 0.11 -0.04 1.46 1.61 3k61A1 LYS 437 HD2 0.01 0.01 -0.03 -0.04 1.69 1.64 3k61A1 LYS 437 HD3 -0.00 -0.01 -0.01 -0.04 1.68 1.61 3k61A1 LYS 437 HE2 -0.01 -0.02 -0.01 -0.04 2.99 2.91 3k61A1 LYS 437 HE3 -0.01 -0.02 -0.00 -0.04 2.99 2.91 3k61A1 CYS 438 H -0.01 0.33 -0.19 -0.55 8.50 8.08 3k61A1 CYS 438 HA -0.01 0.20 1.05 -0.75 4.58 5.07 3k61A1 CYS 438 HB2 0.00 -0.05 -0.05 -0.04 2.97 2.83 3k61A1 CYS 438 HB3 -0.01 0.20 0.13 -0.04 2.97 3.25 3k61A1 LEU 439 H -0.03 0.36 0.17 -0.55 8.37 8.32 3k61A1 LEU 439 HA -0.03 0.06 0.34 -0.75 4.35 3.97 3k61A1 LEU 439 HB2 -0.08 0.08 0.11 -0.04 1.64 1.71 3k61A1 LEU 439 HB3 -0.07 -0.10 -0.05 -0.04 1.64 1.38 3k61A1 LEU 439 HG -0.03 0.12 -0.17 -0.04 1.64 1.52 3k61A1 LEU 439 HD13 -0.05 -0.01 -0.14 -0.04 0.93 0.69 3k61A1 LEU 439 HD23 -0.02 -0.01 -0.24 -0.04 0.89 0.58 3k61A1 MET 440 H -0.05 0.61 0.09 -0.55 8.47 8.58 3k61A1 MET 440 HA -0.07 -0.11 0.35 -0.75 4.52 3.94 3k61A1 MET 440 HB2 -0.06 0.15 0.17 -0.04 2.15 2.37 3k61A1 MET 440 HB3 -0.04 0.15 0.09 -0.04 2.03 2.19 3k61A1 MET 440 HG2 -0.05 -0.01 -0.01 -0.04 2.63 2.52 3k61A1 MET 440 HG3 -0.06 -0.03 -0.03 -0.04 2.56 2.40 3k61A1 MET 440 HE3 -0.09 0.01 -0.08 -0.04 2.10 1.91 3k61A1 ARG 441 H -0.05 0.07 0.19 -0.55 8.46 8.12 3k61A1 ARG 441 HA -0.07 -0.01 0.38 -0.75 4.34 3.88 3k61A1 ARG 441 HB2 -0.02 0.44 0.21 -0.04 1.90 2.49 3k61A1 ARG 441 HB3 -0.03 -0.04 0.16 -0.04 1.80 1.85 3k61A1 ARG 441 HG2 -0.08 -0.01 0.03 -0.04 1.67 1.56 3k61A1 ARG 441 HG3 -0.06 -0.09 -0.24 -0.04 1.67 1.24 3k61A1 ARG 441 HD2 -0.04 -0.02 -0.01 -0.04 3.22 3.11 3k61A1 ARG 441 HD3 -0.04 -0.03 -0.04 -0.04 3.22 3.06 3k61A1 ASN 442 H 0.01 0.56 -0.47 -0.55 8.53 8.08 3k61A1 ASN 442 HA 0.07 0.15 0.90 -0.75 4.76 5.14 3k61A1 ASN 442 HB2 0.00 0.22 0.00 -0.04 2.88 3.06 3k61A1 ASN 442 HB3 0.01 -0.16 0.13 -0.04 2.79 2.73 3k61A1 ASN 442 HD21 0.02 0.00 -0.09 -0.04 7.03 6.92 3k61A1 ASN 442 HD22 0.03 -0.10 0.01 -0.04 7.74 7.64 3k61A1 LEU 443 H 0.08 0.09 -0.04 -0.55 8.37 7.95 3k61A1 LEU 443 HA 0.00 0.10 0.23 -0.75 4.35 3.92 3k61A1 LEU 443 HB2 0.10 -0.04 0.02 -0.04 1.64 1.68 3k61A1 LEU 443 HB3 0.04 0.04 -0.06 -0.04 1.64 1.62 3k61A1 LEU 443 HG -0.04 -0.08 0.06 -0.04 1.64 1.55 3k61A1 LEU 443 HD13 -0.16 0.02 -0.01 -0.04 0.93 0.74 3k61A1 LEU 443 HD23 -0.11 0.01 -0.12 -0.04 0.89 0.64 3k61A1 LEU 444 H 0.10 0.13 -0.20 -0.55 8.37 7.85 3k61A1 LEU 444 HA -0.17 0.08 0.36 -0.75 4.35 3.87 3k61A1 LEU 444 HB2 -0.96 0.02 0.03 -0.04 1.64 0.69 3k61A1 LEU 444 HB3 -0.65 0.01 0.00 -0.04 1.64 0.96 3k61A1 LEU 444 HG -0.31 0.03 -0.28 -0.04 1.64 1.03 3k61A1 LEU 444 HD13 -0.24 -0.01 0.02 -0.04 0.93 0.66 3k61A1 LEU 444 HD23 -0.60 0.00 -0.07 -0.04 0.89 0.18 3k61A1 SER 445 H -0.06 0.14 -0.27 -0.55 8.46 7.72 3k61A1 SER 445 HA -0.10 0.07 0.35 -0.75 4.49 4.05 3k61A1 SER 445 HB2 -0.03 0.00 -0.00 -0.04 3.95 3.88 3k61A1 SER 445 HB3 -0.04 -0.01 0.04 -0.04 3.93 3.88 3k61A1 LEU 446 H -0.02 0.67 -0.09 -0.55 8.37 8.38 3k61A1 LEU 446 HA -0.01 -0.01 0.32 -0.75 4.35 3.90 3k61A1 LEU 446 HB2 -0.01 0.06 0.00 -0.04 1.64 1.65 3k61A1 LEU 446 HB3 -0.01 -0.05 -0.12 -0.04 1.64 1.42 3k61A1 LEU 446 HG -0.00 0.13 0.02 -0.04 1.64 1.75 3k61A1 LEU 446 HD13 -0.01 0.02 -0.13 -0.04 0.93 0.77 3k61A1 LEU 446 HD23 0.00 -0.02 -0.07 -0.04 0.89 0.76 3k61A1 SER 447 H -0.04 0.59 -0.28 -0.55 8.46 8.18 3k61A1 SER 447 HA -0.00 0.00 0.36 -0.75 4.49 4.09 3k61A1 SER 447 HB2 -0.08 0.15 0.08 -0.04 3.95 4.06 3k61A1 SER 447 HB3 -0.03 -0.11 0.07 -0.04 3.93 3.82 3k61A1 GLN 448 H -0.10 0.38 -0.63 -0.55 8.47 7.57 3k61A1 GLN 448 HA -0.15 -0.03 0.75 -0.75 4.36 4.18 3k61A1 GLN 448 HB2 -0.17 0.16 0.09 -0.04 2.15 2.18 3k61A1 GLN 448 HB3 -0.45 -0.10 0.17 -0.04 2.02 1.60 3k61A1 GLN 448 HG2 -1.05 -0.12 -0.04 -0.04 2.40 1.14 3k61A1 GLN 448 HG3 -0.33 0.18 -0.05 -0.04 2.39 2.16 3k61A1 GLN 448 HE21 -0.16 -0.07 -0.13 -0.04 6.97 6.57 3k61A1 GLN 448 HE22 -0.20 0.33 -0.24 -0.04 7.69 7.54 3k61A1 GLU 449 H 0.01 0.52 -0.36 -0.55 8.60 8.22 3k61A1 GLU 449 HA 0.04 0.13 0.81 -0.75 4.29 4.51 3k61A1 GLU 449 HB2 -0.03 -0.01 0.13 -0.04 2.09 2.14 3k61A1 GLU 449 HB3 -0.03 -0.11 0.11 -0.04 1.99 1.91 3k61A1 GLU 449 HG2 -0.00 0.15 -0.07 -0.04 2.34 2.38 3k61A1 GLU 449 HG3 -0.00 -0.04 0.04 -0.04 2.34 2.30 3k61A1 LYS 450 H -0.32 0.17 0.16 -0.55 8.42 7.87 3k61A1 LYS 450 HA -1.89 0.10 0.35 -0.75 4.32 2.13 3k61A1 LYS 450 HB2 -0.72 0.02 0.14 -0.04 1.87 1.26 3k61A1 LYS 450 HB3 -1.12 -0.03 0.14 -0.04 1.79 0.74 3k61A1 LYS 450 HG2 -1.01 0.03 -0.19 -0.04 1.46 0.24 3k61A1 LYS 450 HG3 -0.83 0.02 0.04 -0.04 1.46 0.65 3k61A1 LYS 450 HD2 -0.24 -0.01 0.03 -0.04 1.69 1.43 3k61A1 LYS 450 HD3 -0.73 -0.01 0.01 -0.04 1.68 0.91 3k61A1 LYS 450 HE2 -0.04 -0.01 0.01 -0.04 2.99 2.91 3k61A1 LYS 450 HE3 -0.14 0.02 -0.02 -0.04 2.99 2.81 3k61A1 PHE 451 H -0.34 0.04 -0.10 -0.55 8.34 7.39 3k61A1 PHE 451 HA -0.06 0.18 0.61 -0.75 4.62 4.60 3k61A1 PHE 451 HB2 -0.08 0.10 -0.14 -0.04 3.15 2.98 3k61A1 PHE 451 HB3 -0.10 0.12 -0.19 -0.04 3.06 2.84 3k61A1 PHE 451 HD2 -0.10 0.17 -0.02 -0.04 7.28 7.28 3k61A1 PHE 451 HE2 -0.08 0.02 0.03 -0.04 7.38 7.30 3k61A1 PHE 451 HZ -0.10 0.01 0.03 -0.04 7.32 7.22 3k61A1 ALA 452 H 0.02 -0.00 -0.05 -0.55 8.40 7.82 3k61A1 ALA 452 HA 0.03 0.21 0.27 -0.75 4.34 4.10 3k61A1 ALA 452 HB3 0.01 0.01 -0.02 -0.04 1.41 1.37 3k61A1 SER 453 H -0.10 0.33 -0.50 -0.55 8.46 7.64 3k61A1 SER 453 HA -0.03 -0.02 0.26 -0.75 4.49 3.94 3k61A1 SER 453 HB2 -0.07 -0.06 -0.01 -0.04 3.95 3.77 3k61A1 SER 453 HB3 -0.02 0.14 -0.00 -0.04 3.93 4.00 3k61A1 HIS 454 H -0.05 0.40 -0.33 -0.55 8.41 7.88 3k61A1 HIS 454 HA -0.03 0.04 0.47 -0.75 4.63 4.35 3k61A1 HIS 454 HB2 -0.13 0.15 0.06 -0.04 3.26 3.31 3k61A1 HIS 454 HB3 -0.10 -0.04 -0.00 -0.04 3.20 3.01 3k61A1 HIS 454 HD2 -0.15 0.18 0.17 -0.04 6.97 7.13 3k61A1 HIS 454 HE1 -0.18 -0.03 -0.00 -0.04 7.75 7.50 3k61A1 VAL 455 H 0.04 0.28 -0.26 -0.55 8.24 7.75 3k61A1 VAL 455 HA 0.03 0.04 0.40 -0.75 4.13 3.84 3k61A1 VAL 455 HB 0.01 0.14 0.10 -0.04 2.12 2.33 3k61A1 VAL 455 HG13 0.00 -0.02 -0.18 -0.04 0.97 0.73 3k61A1 VAL 455 HG23 0.00 0.01 0.04 -0.04 0.95 0.96 3k61A1 VAL 456 H 0.01 0.53 -0.19 -0.55 8.24 8.04 3k61A1 VAL 456 HA -0.01 -0.01 0.30 -0.75 4.13 3.66 3k61A1 VAL 456 HB 0.05 0.16 0.05 -0.04 2.12 2.34 3k61A1 VAL 456 HG13 0.15 -0.02 -0.15 -0.04 0.97 0.92 3k61A1 VAL 456 HG23 -0.00 0.04 -0.15 -0.04 0.95 0.79 3k61A1 GLU 457 H 0.06 0.48 -0.23 -0.55 8.60 8.36 3k61A1 GLU 457 HA 0.18 -0.01 0.43 -0.75 4.29 4.14 3k61A1 GLU 457 HB2 0.06 0.16 0.13 -0.04 2.09 2.40 3k61A1 GLU 457 HB3 0.07 -0.02 -0.04 -0.04 1.99 1.97 3k61A1 GLU 457 HG2 0.04 -0.05 -0.02 -0.04 2.34 2.27 3k61A1 GLU 457 HG3 0.01 0.20 0.03 -0.04 2.34 2.53 3k61A1 LYS 458 H 0.09 0.48 -0.20 -0.55 8.42 8.23 3k61A1 LYS 458 HA 0.20 0.01 0.34 -0.75 4.32 4.12 3k61A1 LYS 458 HB2 0.06 0.14 0.11 -0.04 1.87 2.15 3k61A1 LYS 458 HB3 0.09 -0.01 -0.10 -0.04 1.79 1.74 3k61A1 LYS 458 HG2 0.07 0.26 0.07 -0.04 1.46 1.82 3k61A1 LYS 458 HG3 0.05 -0.06 0.00 -0.04 1.46 1.40 3k61A1 LYS 458 HD2 0.17 0.01 -0.03 -0.04 1.69 1.80 3k61A1 LYS 458 HD3 0.13 -0.05 -0.06 -0.04 1.68 1.66 3k61A1 LYS 458 HE2 0.07 -0.00 -0.05 -0.04 2.99 2.96 3k61A1 LYS 458 HE3 0.06 -0.01 -0.08 -0.04 2.99 2.92 3k61A1 ALA 459 H 0.04 0.54 -0.21 -0.55 8.40 8.23 3k61A1 ALA 459 HA 0.02 0.03 0.37 -0.75 4.34 4.00 3k61A1 ALA 459 HB3 -0.11 0.01 0.03 -0.04 1.41 1.30 3k61A1 PHE 460 H 0.10 0.56 -0.15 -0.55 8.34 8.30 3k61A1 PHE 460 HA -0.05 -0.05 0.43 -0.75 4.62 4.19 3k61A1 PHE 460 HB2 -0.03 0.16 0.14 -0.04 3.15 3.38 3k61A1 PHE 460 HB3 -0.04 -0.01 -0.11 -0.04 3.06 2.86 3k61A1 PHE 460 HD2 -0.10 0.07 -0.07 -0.04 7.28 7.14 3k61A1 PHE 460 HE2 -0.20 -0.05 -0.15 -0.04 7.38 6.94 3k61A1 PHE 460 HZ -0.20 -0.02 -0.16 -0.04 7.32 6.90 3k61A1 LEU 461 H 0.12 0.46 -0.23 -0.55 8.37 8.17 3k61A1 LEU 461 HA -0.01 -0.01 0.27 -0.75 4.35 3.84 3k61A1 LEU 461 HB2 -0.02 0.08 0.10 -0.04 1.64 1.76 3k61A1 LEU 461 HB3 -0.38 -0.05 -0.01 -0.04 1.64 1.17 3k61A1 LEU 461 HG 0.05 0.05 -0.02 -0.04 1.64 1.67 3k61A1 LEU 461 HD13 0.06 -0.03 -0.13 -0.04 0.93 0.78 3k61A1 LEU 461 HD23 -0.02 -0.02 -0.03 -0.04 0.89 0.78 3k61A1 HIS 462 H 0.10 0.31 -0.33 -0.55 8.41 7.94 3k61A1 HIS 462 HA 0.04 0.16 0.89 -0.75 4.63 4.96 3k61A1 HIS 462 HB2 0.01 0.08 -0.08 -0.04 3.26 3.23 3k61A1 HIS 462 HB3 0.01 -0.06 0.05 -0.04 3.20 3.16 3k61A1 HIS 462 HD2 0.03 0.09 -0.02 -0.04 6.97 7.02 3k61A1 HIS 462 HE1 0.02 -0.07 0.01 -0.04 7.75 7.66 3k61A1 ALA 463 H 0.05 0.43 -0.07 -0.55 8.40 8.26 3k61A1 ALA 463 HA 0.02 0.00 0.44 -0.75 4.34 4.05 3k61A1 ALA 463 HB3 -0.05 -0.02 0.01 -0.04 1.41 1.30 3k61A1 PRO 464 HA 0.03 0.14 0.59 -0.51 4.44 4.68 3k61A1 PRO 464 HB2 0.00 -0.20 -0.01 -0.04 2.28 2.04 3k61A1 PRO 464 HB3 0.01 0.04 0.12 -0.04 2.02 2.16 3k61A1 PRO 464 HG2 -0.00 -0.01 0.09 -0.04 2.03 2.06 3k61A1 PRO 464 HG3 0.01 0.12 0.11 -0.04 2.03 2.23 3k61A1 PRO 464 HD2 -0.01 -0.01 0.21 -0.04 3.68 3.83 3k61A1 PRO 464 HD3 0.02 0.32 0.21 -0.04 3.65 4.15 3k61A1 LEU 465 H -0.02 0.18 0.10 -0.55 8.37 8.09 3k61A1 LEU 465 HA 0.01 0.15 0.23 -0.75 4.35 3.98 3k61A1 LEU 465 HB2 -0.24 -0.04 0.10 -0.04 1.64 1.42 3k61A1 LEU 465 HB3 -0.63 0.01 -0.06 -0.04 1.64 0.91 3k61A1 LEU 465 HG -0.48 0.05 -0.02 -0.04 1.64 1.15 3k61A1 LEU 465 HD13 -0.03 -0.01 0.01 -0.04 0.93 0.86 3k61A1 LEU 465 HD23 0.12 0.04 -0.03 -0.04 0.89 0.98 3k61A1 GLU 466 H -0.01 0.08 -0.25 -0.55 8.60 7.88 3k61A1 GLU 466 HA 0.07 0.09 0.35 -0.75 4.29 4.05 3k61A1 GLU 466 HB2 0.02 -0.02 0.05 -0.04 2.09 2.10 3k61A1 GLU 466 HB3 0.03 0.05 -0.02 -0.04 1.99 2.01 3k61A1 GLU 466 HG2 0.06 -0.04 0.01 -0.04 2.34 2.34 3k61A1 GLU 466 HG3 0.05 0.04 0.01 -0.04 2.34 2.39 3k61A1 LEU 467 H -0.01 0.17 -0.13 -0.55 8.37 7.86 3k61A1 LEU 467 HA -0.04 0.05 0.53 -0.75 4.35 4.15 3k61A1 LEU 467 HB2 -0.04 0.14 0.08 -0.04 1.64 1.79 3k61A1 LEU 467 HB3 -0.07 0.00 -0.02 -0.04 1.64 1.51 3k61A1 LEU 467 HG -0.02 -0.08 0.03 -0.04 1.64 1.53 3k61A1 LEU 467 HD13 -0.03 0.02 0.04 -0.04 0.93 0.91 3k61A1 LEU 467 HD23 -0.03 0.00 -0.03 -0.04 0.89 0.79 3k61A1 LEU 468 H -0.03 0.61 -0.27 -0.55 8.37 8.13 3k61A1 LEU 468 HA -0.16 0.03 0.30 -0.75 4.35 3.77 3k61A1 LEU 468 HB2 0.00 0.17 -0.14 -0.04 1.64 1.63 3k61A1 LEU 468 HB3 0.02 0.03 -0.02 -0.04 1.64 1.63 3k61A1 LEU 468 HG -0.38 -0.09 -0.27 -0.04 1.64 0.86 3k61A1 LEU 468 HD13 0.03 0.02 0.04 -0.04 0.93 0.98 3k61A1 LEU 468 HD23 0.22 0.02 -0.08 -0.04 0.89 1.01 3k61A1 ALA 469 H 0.05 0.54 -0.29 -0.55 8.40 8.15 3k61A1 ALA 469 HA 0.08 0.00 0.37 -0.75 4.34 4.04 3k61A1 ALA 469 HB3 0.30 0.04 0.08 -0.04 1.41 1.79 3k61A1 GLU 470 H -0.01 0.38 -0.22 -0.55 8.60 8.21 3k61A1 GLU 470 HA -0.00 0.02 0.48 -0.75 4.29 4.04 3k61A1 GLU 470 HB2 -0.06 0.13 0.16 -0.04 2.09 2.29 3k61A1 GLU 470 HB3 -0.05 -0.05 0.01 -0.04 1.99 1.85 3k61A1 GLU 470 HG2 0.00 -0.04 0.03 -0.04 2.34 2.29 3k61A1 GLU 470 HG3 0.00 0.23 0.11 -0.04 2.34 2.65 3k61A1 MET 471 H -0.16 0.68 -0.14 -0.55 8.47 8.31 3k61A1 MET 471 HA -0.19 -0.05 0.44 -0.75 4.52 3.97 3k61A1 MET 471 HB2 -0.36 0.20 0.14 -0.04 2.15 2.10 3k61A1 MET 471 HB3 -0.77 -0.06 -0.05 -0.04 2.03 1.11 3k61A1 MET 471 HG2 -0.32 -0.10 -0.06 -0.04 2.63 2.11 3k61A1 MET 471 HG3 -0.24 0.22 -0.06 -0.04 2.56 2.45 3k61A1 MET 471 HE3 -1.21 -0.03 -0.16 -0.04 2.10 0.67 3k61A1 MET 472 H -0.30 0.69 -0.09 -0.55 8.47 8.23 3k61A1 MET 472 HA -0.31 0.00 0.38 -0.75 4.52 3.84 3k61A1 MET 472 HB2 -0.87 0.09 0.15 -0.04 2.15 1.48 3k61A1 MET 472 HB3 -0.81 -0.06 -0.01 -0.04 2.03 1.12 3k61A1 MET 472 HG2 -0.60 0.13 0.05 -0.04 2.63 2.17 3k61A1 MET 472 HG3 -2.54 -0.03 -0.05 -0.04 2.56 -0.10 3k61A1 MET 472 HE3 -0.15 0.03 -0.02 -0.04 2.10 1.92 3k61A1 ASP 473 H -0.05 0.65 -0.14 -0.55 8.40 8.31 3k61A1 ASP 473 HA 0.21 -0.01 0.34 -0.75 4.63 4.41 3k61A1 ASP 473 HB2 0.04 0.09 0.14 -0.04 2.71 2.94 3k61A1 ASP 473 HB3 0.07 -0.04 -0.03 -0.04 2.70 2.67 3k61A1 GLU 474 H -0.06 0.51 -0.40 -0.55 8.60 8.10 3k61A1 GLU 474 HA -0.08 0.03 0.43 -0.75 4.29 3.92 3k61A1 GLU 474 HB2 -0.09 0.05 0.13 -0.04 2.09 2.13 3k61A1 GLU 474 HB3 -0.06 0.18 0.19 -0.04 1.99 2.26 3k61A1 GLU 474 HG2 0.11 -0.03 -0.26 -0.04 2.34 2.12 3k61A1 GLU 474 HG3 -0.25 0.01 0.05 -0.04 2.34 2.11 3k61A1 ILE 475 H -0.11 0.51 -0.12 -0.55 8.25 7.99 3k61A1 ILE 475 HA 0.05 -0.03 0.52 -0.75 4.18 3.96 3k61A1 ILE 475 HB -0.56 0.14 0.13 -0.04 1.89 1.56 3k61A1 ILE 475 HG12 0.04 0.26 0.04 -0.04 1.49 1.79 3k61A1 ILE 475 HG13 -0.00 -0.01 -0.06 -0.04 1.21 1.10 3k61A1 ILE 475 HG23 -0.28 -0.03 -0.16 -0.04 0.93 0.43 3k61A1 ILE 475 HD13 0.06 -0.03 -0.15 -0.04 0.88 0.71 3k61A1 PHE 476 H -0.14 0.65 -0.04 -0.55 8.34 8.25 3k61A1 PHE 476 HA 0.05 -0.01 0.39 -0.75 4.62 4.29 3k61A1 PHE 476 HB2 0.06 0.05 0.05 -0.04 3.15 3.27 3k61A1 PHE 476 HB3 0.07 -0.03 0.05 -0.04 3.06 3.10 3k61A1 PHE 476 HD2 0.03 -0.02 -0.12 -0.04 7.28 7.12 3k61A1 PHE 476 HE2 -0.09 -0.03 -0.05 -0.04 7.38 7.16 3k61A1 PHE 476 HZ 0.02 0.04 -0.01 -0.04 7.32 7.33 3k61A1 ASP 477 H 0.11 0.39 -0.25 -0.55 8.40 8.10 3k61A1 ASP 477 HA 0.10 0.10 0.70 -0.75 4.63 4.77 3k61A1 ASP 477 HB2 0.12 -0.02 -0.31 -0.04 2.71 2.46 3k61A1 ASP 477 HB3 0.08 0.04 0.02 -0.04 2.70 2.80 3k61A1 GLY 478 H 0.03 0.37 0.07 -0.55 8.43 8.35 3k61A1 GLY 478 HA2 -0.15 0.12 0.72 -0.51 4.01 4.19 3k61A1 GLY 478 HA3 -0.31 -0.02 0.46 -0.51 4.01 3.63 3k61A1 TYR 479 H 0.10 0.13 -0.06 -0.55 8.29 7.91 3k61A1 TYR 479 HA 0.00 0.19 0.94 -0.75 4.56 4.94 3k61A1 TYR 479 HB2 0.00 -0.11 -0.01 -0.04 3.06 2.91 3k61A1 TYR 479 HB3 0.00 0.07 -0.04 -0.04 2.98 2.97 3k61A1 TYR 479 HD2 -0.01 0.06 0.01 -0.04 7.15 7.16 3k61A1 TYR 479 HE2 -0.03 0.03 -0.08 -0.04 6.85 6.73 3k61A1 ILE 480 H 0.11 0.12 0.12 -0.55 8.25 8.05 3k61A1 ILE 480 HA 0.06 0.16 0.65 -0.75 4.18 4.29 3k61A1 ILE 480 HB 0.04 -0.05 0.13 -0.04 1.89 1.96 3k61A1 ILE 480 HG12 0.02 0.05 -0.04 -0.04 1.49 1.48 3k61A1 ILE 480 HG13 0.02 -0.05 -0.00 -0.04 1.21 1.14 3k61A1 ILE 480 HG23 0.02 0.06 -0.06 -0.04 0.93 0.90 3k61A1 ILE 480 HD13 0.01 -0.00 0.01 -0.04 0.88 0.85 3k61A1 PRO 481 HA 0.07 0.11 0.39 -0.51 4.44 4.50 3k61A1 PRO 481 HB2 0.05 0.03 -0.17 -0.04 2.28 2.15 3k61A1 PRO 481 HB3 0.06 0.06 -0.28 -0.04 2.02 1.82 3k61A1 PRO 481 HG2 0.05 0.04 0.03 -0.04 2.03 2.11 3k61A1 PRO 481 HG3 0.07 0.00 0.05 -0.04 2.03 2.10 3k61A1 PRO 481 HD2 0.04 0.07 0.16 -0.04 3.68 3.92 3k61A1 PRO 481 HD3 0.06 0.28 0.32 -0.04 3.65 4.27 3k61A1 HIS 482 H 0.14 0.56 0.18 -0.55 8.41 8.75 3k61A1 HIS 482 HA 0.01 0.16 0.46 -0.75 4.63 4.51 3k61A1 HIS 482 HB2 0.00 0.13 0.17 -0.04 3.26 3.52 3k61A1 HIS 482 HB3 0.00 -0.29 0.22 -0.04 3.20 3.08 3k61A1 HIS 482 HD2 -0.00 0.07 0.05 -0.04 6.97 7.04 3k61A1 HIS 482 HE1 -0.00 0.09 0.03 -0.04 7.75 7.83 3k61A1 PRO 483 HA -0.02 0.14 0.29 -0.51 4.44 4.34 3k61A1 PRO 483 HB2 -0.08 0.03 -0.02 -0.04 2.28 2.18 3k61A1 PRO 483 HB3 -0.08 0.06 0.11 -0.04 2.02 2.07 3k61A1 PRO 483 HG2 -0.50 -0.06 0.10 -0.04 2.03 1.54 3k61A1 PRO 483 HG3 -0.23 0.07 0.09 -0.04 2.03 1.91 3k61A1 PRO 483 HD2 -0.77 0.02 0.26 -0.04 3.68 3.14 3k61A1 PRO 483 HD3 -0.20 0.26 0.20 -0.04 3.65 3.88 3k61A1 ASP 484 H 0.42 -0.04 -0.25 -0.55 8.40 7.97 3k61A1 ASP 484 HA 0.09 0.25 0.78 -0.75 4.63 4.99 3k61A1 ASP 484 HB2 0.32 -0.07 0.06 -0.04 2.71 2.98 3k61A1 ASP 484 HB3 0.10 0.04 0.00 -0.04 2.70 2.81 3k61A1 THR 485 H 0.37 -0.07 -0.01 -0.55 8.28 8.02 3k61A1 THR 485 HA -0.00 0.22 0.53 -0.75 4.39 4.39 3k61A1 THR 485 HB -0.09 0.06 0.04 -0.04 4.32 4.28 3k61A1 THR 485 HG23 -0.24 0.01 -0.01 -0.04 1.22 0.93 3k61A1 GLY 486 H 0.13 0.36 -0.08 -0.55 8.43 8.30 3k61A1 GLY 486 HA2 0.06 0.12 0.20 -0.51 4.01 3.88 3k61A1 GLY 486 HA3 0.04 0.15 0.57 -0.51 4.01 4.26 3k61A1 LYS 487 H 0.04 -0.05 -0.18 -0.55 8.42 7.67 3k61A1 LYS 487 HA 0.03 0.10 0.54 -0.75 4.32 4.23 3k61A1 LYS 487 HB2 -0.00 -0.09 0.12 -0.04 1.87 1.85 3k61A1 LYS 487 HB3 0.01 0.06 -0.06 -0.04 1.79 1.76 3k61A1 LYS 487 HG2 -0.02 0.04 -0.02 -0.04 1.46 1.42 3k61A1 LYS 487 HG3 -0.05 0.01 -0.06 -0.04 1.46 1.32 3k61A1 LYS 487 HD2 -0.09 -0.03 -0.03 -0.04 1.69 1.50 3k61A1 LYS 487 HD3 -0.04 0.01 -0.08 -0.04 1.68 1.53 3k61A1 LYS 487 HE2 -0.10 0.03 -0.06 -0.04 2.99 2.82 3k61A1 LYS 487 HE3 -0.09 0.02 -0.04 -0.04 2.99 2.84 3k61A1 ASP 488 H 0.05 0.07 0.20 -0.55 8.40 8.18 3k61A1 ASP 488 HA 0.06 0.28 0.88 -0.75 4.63 5.10 3k61A1 ASP 488 HB2 0.08 -0.04 0.20 -0.04 2.71 2.91 3k61A1 ASP 488 HB3 0.07 0.17 0.04 -0.04 2.70 2.94 3k61A1 ALA 489 H 0.06 0.31 0.12 -0.55 8.40 8.34 3k61A1 ALA 489 HA -0.10 0.07 0.33 -0.75 4.34 3.88 3k61A1 ALA 489 HB3 -0.02 0.08 0.12 -0.04 1.41 1.55 3k61A1 LEU 490 H 0.04 0.16 -0.10 -0.55 8.37 7.92 3k61A1 LEU 490 HA -0.04 0.08 0.42 -0.75 4.35 4.06 3k61A1 LEU 490 HB2 0.06 0.11 0.04 -0.04 1.64 1.82 3k61A1 LEU 490 HB3 0.07 -0.01 0.00 -0.04 1.64 1.66 3k61A1 LEU 490 HG 0.04 0.00 -0.11 -0.04 1.64 1.53 3k61A1 LEU 490 HD13 -0.06 -0.00 -0.04 -0.04 0.93 0.79 3k61A1 LEU 490 HD23 0.27 0.02 -0.07 -0.04 0.89 1.07 3k61A1 ASP 491 H 0.05 0.03 -0.27 -0.55 8.40 7.66 3k61A1 ASP 491 HA 0.14 0.10 0.42 -0.75 4.63 4.53 3k61A1 ASP 491 HB2 0.05 -0.01 0.14 -0.04 2.71 2.85 3k61A1 ASP 491 HB3 0.07 0.05 -0.07 -0.04 2.70 2.71 3k61A1 ILE 492 H 0.01 0.49 -0.20 -0.55 8.25 8.01 3k61A1 ILE 492 HA 0.04 0.02 0.24 -0.75 4.18 3.72 3k61A1 ILE 492 HB -0.07 0.11 0.11 -0.04 1.89 2.00 3k61A1 ILE 492 HG12 -0.01 -0.04 -0.04 -0.04 1.49 1.36 3k61A1 ILE 492 HG13 -0.01 0.14 -0.05 -0.04 1.21 1.25 3k61A1 ILE 492 HG23 -0.07 -0.02 -0.16 -0.04 0.93 0.64 3k61A1 ILE 492 HD13 -0.05 -0.02 -0.11 -0.04 0.88 0.66 3k61A1 MET 493 H -0.04 0.50 -0.22 -0.55 8.47 8.16 3k61A1 MET 493 HA -0.06 -0.05 0.24 -0.75 4.52 3.90 3k61A1 MET 493 HB2 -0.08 0.05 0.09 -0.04 2.15 2.17 3k61A1 MET 493 HB3 -0.09 0.02 -0.08 -0.04 2.03 1.84 3k61A1 MET 493 HG2 -0.11 -0.03 -0.01 -0.04 2.63 2.44 3k61A1 MET 493 HG3 -0.12 0.03 0.04 -0.04 2.56 2.47 3k61A1 MET 493 HE3 -0.05 -0.01 -0.09 -0.04 2.10 1.91 3k61A1 MET 494 H -0.09 0.59 -0.17 -0.55 8.47 8.25 3k61A1 MET 494 HA -0.27 -0.02 0.33 -0.75 4.52 3.81 3k61A1 MET 494 HB2 -0.28 0.12 0.09 -0.04 2.15 2.04 3k61A1 MET 494 HB3 -0.79 -0.05 -0.05 -0.04 2.03 1.10 3k61A1 MET 494 HG2 -0.20 -0.06 0.00 -0.04 2.63 2.33 3k61A1 MET 494 HG3 -0.12 0.12 0.04 -0.04 2.56 2.56 3k61A1 MET 494 HE3 -0.03 -0.02 -0.10 -0.04 2.10 1.92 3k61A1 PHE 495 H -0.00 0.36 -0.46 -0.55 8.34 7.69 3k61A1 PHE 495 HA -0.40 0.16 0.81 -0.75 4.62 4.44 3k61A1 PHE 495 HB2 -0.16 0.08 0.02 -0.04 3.15 3.05 3k61A1 PHE 495 HB3 -0.32 -0.06 0.11 -0.04 3.06 2.75 3k61A1 PHE 495 HD2 -0.55 0.14 -0.01 -0.04 7.28 6.81 3k61A1 PHE 495 HE2 0.03 0.04 -0.16 -0.04 7.38 7.24 3k61A1 PHE 495 HZ 0.02 -0.03 -0.14 -0.04 7.32 7.13 3k61A1 HIS 496 H 0.00 0.29 -0.23 -0.55 8.41 7.93 3k61A1 HIS 496 HA -0.12 0.11 0.68 -0.75 4.63 4.54 3k61A1 HIS 496 HB2 -0.07 0.29 0.09 -0.04 3.26 3.54 3k61A1 HIS 496 HB3 -0.09 -0.12 0.16 -0.04 3.20 3.11 3k61A1 HIS 496 HD2 -0.07 0.05 0.05 -0.04 6.97 6.96 3k61A1 HIS 496 HE1 0.06 0.23 0.08 -0.04 7.75 8.07 3k61A1 GLN 497 H -0.90 0.16 0.19 -0.55 8.47 7.37 3k61A1 GLN 497 HA -0.29 0.11 0.31 -0.75 4.36 3.73 3k61A1 GLN 497 HB2 -0.51 0.03 0.08 -0.04 2.15 1.71 3k61A1 GLN 497 HB3 -0.46 0.03 0.16 -0.04 2.02 1.71 3k61A1 GLN 497 HG2 -1.28 -0.09 0.16 -0.04 2.40 1.15 3k61A1 GLN 497 HG3 -2.06 0.04 -0.09 -0.04 2.39 0.24 3k61A1 GLN 497 HE21 -0.24 0.00 0.04 -0.04 6.97 6.74 3k61A1 GLN 497 HE22 -0.47 0.00 0.06 -0.04 7.69 7.25 3k61A1 PHE 498 H -0.07 -0.03 -0.16 -0.55 8.34 7.54 3k61A1 PHE 498 HA 0.24 0.21 0.94 -0.75 4.62 5.26 3k61A1 PHE 498 HB2 0.16 0.07 -0.07 -0.04 3.15 3.26 3k61A1 PHE 498 HB3 0.02 0.06 -0.03 -0.04 3.06 3.07 3k61A1 PHE 498 HD2 0.09 0.15 -0.28 -0.04 7.28 7.20 3k61A1 PHE 498 HE2 -0.03 0.01 -0.03 -0.04 7.38 7.29 3k61A1 PHE 498 HZ -0.08 -0.00 -0.00 -0.04 7.32 7.19 3k61A1 GLY 499 H 0.53 -0.09 -0.05 -0.55 8.43 8.27 3k61A1 GLY 499 HA2 0.05 0.12 0.35 -0.51 4.01 4.01 3k61A1 GLY 499 HA3 0.01 -0.00 0.30 -0.51 4.01 3.81 3k61A1 ASN 500 H -0.06 0.42 -0.30 -0.55 8.53 8.04 3k61A1 ASN 500 HA -0.19 0.03 0.39 -0.75 4.76 4.24 3k61A1 ASN 500 HB2 -0.32 -0.06 0.09 -0.04 2.88 2.55 3k61A1 ASN 500 HB3 -0.27 0.19 -0.04 -0.04 2.79 2.63 3k61A1 ASN 500 HD21 -0.50 0.06 -0.05 -0.04 7.03 6.50 3k61A1 ASN 500 HD22 -0.24 0.47 -0.07 -0.04 7.74 7.86 3k61A1 TYR 501 H 0.02 0.47 -0.42 -0.55 8.29 7.80 3k61A1 TYR 501 HA -0.04 0.04 0.42 -0.75 4.56 4.22 3k61A1 TYR 501 HB2 -0.05 0.19 0.07 -0.04 3.06 3.24 3k61A1 TYR 501 HB3 -0.04 -0.04 0.00 -0.04 2.98 2.87 3k61A1 TYR 501 HD2 0.03 0.05 0.07 -0.04 7.15 7.26 3k61A1 TYR 501 HE2 0.06 0.06 0.05 -0.04 6.85 6.98 3k61A1 VAL 502 H 0.04 0.34 -0.18 -0.55 8.24 7.89 3k61A1 VAL 502 HA -0.02 0.07 0.54 -0.75 4.13 3.97 3k61A1 VAL 502 HB -0.03 0.15 0.15 -0.04 2.12 2.35 3k61A1 VAL 502 HG13 -0.00 -0.02 -0.15 -0.04 0.97 0.76 3k61A1 VAL 502 HG23 0.04 0.01 0.04 -0.04 0.95 1.00 3k61A1 VAL 503 H -0.11 0.46 -0.14 -0.55 8.24 7.90 3k61A1 VAL 503 HA -0.20 0.00 0.36 -0.75 4.13 3.54 3k61A1 VAL 503 HB -0.15 0.14 0.03 -0.04 2.12 2.10 3k61A1 VAL 503 HG13 -0.10 -0.01 -0.07 -0.04 0.97 0.74 3k61A1 VAL 503 HG23 -0.13 0.04 -0.12 -0.04 0.95 0.70 3k61A1 GLN 504 H -0.10 0.50 -0.22 -0.55 8.47 8.10 3k61A1 GLN 504 HA -0.06 0.00 0.40 -0.75 4.36 3.95 3k61A1 GLN 504 HB2 0.00 0.12 0.09 -0.04 2.15 2.32 3k61A1 GLN 504 HB3 -0.01 -0.04 -0.01 -0.04 2.02 1.92 3k61A1 GLN 504 HG2 -0.09 -0.05 0.03 -0.04 2.40 2.26 3k61A1 GLN 504 HG3 -0.14 0.47 0.15 -0.04 2.39 2.83 3k61A1 GLN 504 HE21 -0.25 -0.05 -0.08 -0.04 6.97 6.55 3k61A1 GLN 504 HE22 -0.37 0.06 -0.33 -0.04 7.69 7.00 3k61A1 CYS 505 H -0.05 0.44 -0.35 -0.55 8.50 7.98 3k61A1 CYS 505 HA -0.02 0.01 0.46 -0.75 4.58 4.27 3k61A1 CYS 505 HB2 0.00 0.05 0.14 -0.04 2.97 3.12 3k61A1 CYS 505 HB3 -0.10 0.13 0.21 -0.04 2.97 3.17 3k61A1 MET 506 H -0.29 0.61 -0.07 -0.55 8.47 8.18 3k61A1 MET 506 HA -0.33 0.02 0.40 -0.75 4.52 3.85 3k61A1 MET 506 HB2 -0.26 0.14 0.15 -0.04 2.15 2.14 3k61A1 MET 506 HB3 -0.27 -0.07 -0.04 -0.04 2.03 1.62 3k61A1 MET 506 HG2 -1.47 -0.04 -0.02 -0.04 2.63 1.06 3k61A1 MET 506 HG3 -0.96 0.18 0.02 -0.04 2.56 1.75 3k61A1 MET 506 HE3 -0.55 -0.01 -0.04 -0.04 2.10 1.46 3k61A1 LEU 507 H -0.07 0.59 -0.21 -0.55 8.37 8.13 3k61A1 LEU 507 HA 0.06 -0.01 0.38 -0.75 4.35 4.02 3k61A1 LEU 507 HB2 -0.00 0.00 0.07 -0.04 1.64 1.67 3k61A1 LEU 507 HB3 -0.01 0.14 0.13 -0.04 1.64 1.86 3k61A1 LEU 507 HG 0.03 -0.00 -0.23 -0.04 1.64 1.40 3k61A1 LEU 507 HD13 0.07 -0.02 -0.01 -0.04 0.93 0.92 3k61A1 LEU 507 HD23 0.00 0.02 -0.01 -0.04 0.89 0.86 3k61A1 THR 508 H -0.01 0.56 -0.17 -0.55 8.28 8.12 3k61A1 THR 508 HA 0.02 0.00 0.36 -0.75 4.39 4.02 3k61A1 THR 508 HB 0.00 0.11 0.14 -0.04 4.32 4.53 3k61A1 THR 508 HG23 0.01 -0.01 -0.11 -0.04 1.22 1.07 3k61A1 ILE 509 H 0.02 0.54 -0.22 -0.55 8.25 8.04 3k61A1 ILE 509 HA 0.05 0.04 0.42 -0.75 4.18 3.93 3k61A1 ILE 509 HB 0.10 0.12 0.13 -0.04 1.89 2.20 3k61A1 ILE 509 HG12 0.06 -0.01 -0.03 -0.04 1.49 1.46 3k61A1 ILE 509 HG13 0.02 0.12 0.03 -0.04 1.21 1.34 3k61A1 ILE 509 HG23 0.32 -0.01 -0.16 -0.04 0.93 1.04 3k61A1 ILE 509 HD13 0.08 -0.00 -0.26 -0.04 0.88 0.66 3k61A1 CYS 510 H 0.16 0.49 -0.18 -0.55 8.50 8.41 3k61A1 CYS 510 HA 0.42 -0.04 0.37 -0.75 4.58 4.57 3k61A1 CYS 510 HB2 0.19 0.12 0.14 -0.04 2.97 3.38 3k61A1 CYS 510 HB3 0.26 -0.04 0.02 -0.04 2.97 3.16 3k61A1 CYS 511 H 0.08 0.64 -0.09 -0.55 8.50 8.58 3k61A1 CYS 511 HA 0.04 0.01 0.47 -0.75 4.58 4.34 3k61A1 CYS 511 HB2 0.03 0.06 0.05 -0.04 2.97 3.07 3k61A1 CYS 511 HB3 0.02 0.01 -0.03 -0.04 2.97 2.93 3k61A1 ASP 512 H 0.01 0.61 -0.23 -0.55 8.40 8.24 3k61A1 ASP 512 HA -0.02 0.01 0.46 -0.75 4.63 4.33 3k61A1 ASP 512 HB2 -0.02 0.16 0.12 -0.04 2.71 2.92 3k61A1 ASP 512 HB3 -0.04 -0.08 -0.20 -0.04 2.70 2.34 3k61A1 ALA 513 H -0.10 0.56 -0.19 -0.55 8.40 8.12 3k61A1 ALA 513 HA -0.27 0.14 0.43 -0.75 4.34 3.89 3k61A1 ALA 513 HB3 -0.78 0.00 0.05 -0.04 1.41 0.65 3k61A1 VAL 514 H -0.03 0.62 -0.02 -0.55 8.24 8.25 3k61A1 VAL 514 HA -0.03 -0.03 0.36 -0.75 4.13 3.67 3k61A1 VAL 514 HB 0.01 0.11 0.08 -0.04 2.12 2.29 3k61A1 VAL 514 HG13 -0.00 -0.01 -0.05 -0.04 0.97 0.87 3k61A1 VAL 514 HG23 0.06 -0.00 -0.04 -0.04 0.95 0.93 3k61A1 SER 515 H -0.04 0.28 -0.57 -0.55 8.46 7.58 3k61A1 SER 515 HA -0.02 0.16 0.74 -0.75 4.49 4.61 3k61A1 SER 515 HB2 -0.01 -0.02 0.15 -0.04 3.95 4.02 3k61A1 SER 515 HB3 -0.01 0.08 0.08 -0.04 3.93 4.04 3k61A1 GLY 516 H -0.06 0.40 -0.33 -0.55 8.43 7.90 3k61A1 GLY 516 HA2 -0.05 0.00 0.32 -0.51 4.01 3.78 3k61A1 GLY 516 HA3 -0.03 0.09 0.53 -0.51 4.01 4.09 3k61A1 ARG 517 H -0.04 0.19 -0.27 -0.55 8.46 7.79 3k61A1 ARG 517 HA -0.02 0.03 0.43 -0.75 4.34 4.02 3k61A1 ARG 517 HB2 -0.03 0.00 0.11 -0.04 1.90 1.94 3k61A1 ARG 517 HB3 -0.02 -0.05 0.10 -0.04 1.80 1.79 3k61A1 ARG 517 HG2 -0.01 -0.02 0.00 -0.04 1.67 1.60 3k61A1 ARG 517 HG3 -0.01 0.07 -0.04 -0.04 1.67 1.65 3k61A1 ARG 517 HD2 -0.00 -0.04 0.00 -0.04 3.22 3.14 3k61A1 ARG 517 HD3 -0.00 -0.01 -0.01 -0.04 3.22 3.16 3k61A1 ARG 518 H -0.08 0.24 -0.56 -0.55 8.46 7.50 3k61A1 ARG 518 HA -0.05 0.09 0.78 -0.75 4.34 4.40 3k61A1 ARG 518 HB2 -0.07 0.02 -0.34 -0.04 1.90 1.47 3k61A1 ARG 518 HB3 -0.16 -0.07 -0.40 -0.04 1.80 1.13 3k61A1 ARG 518 HG2 -0.10 0.17 -0.21 -0.04 1.67 1.49 3k61A1 ARG 518 HG3 -0.04 -0.00 -0.00 -0.04 1.67 1.58 3k61A1 ARG 518 HD2 -0.07 0.00 -0.05 -0.04 3.22 3.06 3k61A1 ARG 518 HD3 -0.34 -0.07 -0.11 -0.04 3.22 2.65 3k61A1 GLN 519 H -0.03 0.13 0.10 -0.55 8.47 8.12 3k61A1 GLN 519 HA -0.03 -0.02 0.47 -0.75 4.36 4.03 3k61A1 GLN 519 HB2 0.00 0.03 0.17 -0.04 2.15 2.31 3k61A1 GLN 519 HB3 0.02 0.08 -0.01 -0.04 2.02 2.07 3k61A1 GLN 519 HG2 -0.00 0.04 0.08 -0.04 2.40 2.47 3k61A1 GLN 519 HG3 0.01 0.01 0.07 -0.04 2.39 2.44 3k61A1 GLN 519 HE21 0.01 -0.05 0.03 -0.04 6.97 6.92 3k61A1 GLN 519 HE22 0.01 0.03 0.03 -0.04 7.69 7.72 3k61A1 THR 520 H -0.02 0.03 0.27 -0.55 8.28 8.01 3k61A1 THR 520 HA 0.04 0.30 0.95 -0.75 4.39 4.93 3k61A1 THR 520 HB 0.14 -0.22 -0.01 -0.04 4.32 4.18 3k61A1 THR 520 HG23 -0.27 0.09 -0.07 -0.04 1.22 0.93 3k61A1 LYS 521 H 0.04 0.02 0.15 -0.55 8.42 8.08 3k61A1 LYS 521 HA 0.16 0.28 1.12 -0.75 4.32 5.13 3k61A1 LYS 521 HB2 0.05 -0.01 -0.16 -0.04 1.87 1.70 3k61A1 LYS 521 HB3 0.01 -0.05 -0.07 -0.04 1.79 1.63 3k61A1 LYS 521 HG2 0.01 -0.11 0.15 -0.04 1.46 1.48 3k61A1 LYS 521 HG3 0.03 0.04 0.00 -0.04 1.46 1.49 3k61A1 LYS 521 HD2 -0.02 -0.00 -0.01 -0.04 1.69 1.62 3k61A1 LYS 521 HD3 -0.00 0.05 0.00 -0.04 1.68 1.68 3k61A1 LYS 521 HE2 0.01 -0.02 -0.10 -0.04 2.99 2.85 3k61A1 LYS 521 HE3 -0.01 -0.02 -0.15 -0.04 2.99 2.78 3k61A1 GLU 522 H 0.22 0.70 0.23 -0.55 8.60 9.20 3k61A1 GLU 522 HA 0.09 0.00 0.48 -0.75 4.29 4.11 3k61A1 GLU 522 HB2 0.08 0.29 -0.04 -0.04 2.09 2.37 3k61A1 GLU 522 HB3 0.06 -0.02 -0.13 -0.04 1.99 1.86 3k61A1 GLU 522 HG2 0.06 -0.03 -0.18 -0.04 2.34 2.14 3k61A1 GLU 522 HG3 0.05 0.01 0.09 -0.04 2.34 2.45 3k61A1 GLY 523 H 0.08 0.19 0.17 -0.55 8.43 8.32 3k61A1 GLY 523 HA2 0.08 0.07 0.37 -0.51 4.01 4.02 3k61A1 GLY 523 HA3 0.13 0.12 0.59 -0.51 4.01 4.34 3k61A1 GLY 524 H 0.09 0.05 -0.09 -0.55 8.43 7.94 3k61A1 GLY 524 HA2 0.06 0.01 0.28 -0.51 4.01 3.86 3k61A1 GLY 524 HA3 0.08 0.12 0.34 -0.51 4.01 4.04 3k61A1 TYR 525 H 0.22 0.22 -0.85 -0.55 8.29 7.33 3k61A1 TYR 525 HA -0.00 0.20 0.97 -0.75 4.56 4.97 3k61A1 TYR 525 HB2 -0.03 0.07 -0.12 -0.04 3.06 2.95 3k61A1 TYR 525 HB3 -0.10 0.04 -0.05 -0.04 2.98 2.83 3k61A1 TYR 525 HD2 -0.31 -0.02 -0.24 -0.04 7.15 6.55 3k61A1 TYR 525 HE2 -0.12 -0.03 0.02 -0.04 6.85 6.68 3k61A1 ASP 526 H -0.80 0.21 0.14 -0.55 8.40 7.40 3k61A1 ASP 526 HA 0.02 0.12 0.74 -0.75 4.63 4.76 3k61A1 ASP 526 HB2 -0.17 0.05 0.08 -0.04 2.71 2.62 3k61A1 ASP 526 HB3 -0.33 0.03 0.20 -0.04 2.70 2.55 3k61A1 HIS 527 H 0.35 0.87 0.22 -0.55 8.41 9.30 3k61A1 HIS 527 HA 0.20 0.10 0.57 -0.75 4.63 4.74 3k61A1 HIS 527 HB2 0.29 0.28 0.18 -0.04 3.26 3.98 3k61A1 HIS 527 HB3 0.06 -0.11 0.21 -0.04 3.20 3.32 3k61A1 HIS 527 HD2 0.05 -0.02 -0.02 -0.04 6.97 6.93 3k61A1 HIS 527 HE1 0.15 0.18 0.05 -0.04 7.75 8.08 3k61A1 ALA 528 H 0.08 0.15 -0.53 -0.55 8.40 7.55 3k61A1 ALA 528 HA 0.22 0.11 0.29 -0.75 4.34 4.21 3k61A1 ALA 528 HB3 0.01 0.04 0.02 -0.04 1.41 1.44 3k61A1 ILE 529 H 0.01 0.16 -0.29 -0.55 8.25 7.58 3k61A1 ILE 529 HA -0.05 0.09 0.35 -0.75 4.18 3.82 3k61A1 ILE 529 HB -0.02 0.03 0.08 -0.04 1.89 1.93 3k61A1 ILE 529 HG12 -0.10 -0.01 -0.10 -0.04 1.49 1.24 3k61A1 ILE 529 HG13 -0.06 0.01 0.06 -0.04 1.21 1.19 3k61A1 ILE 529 HG23 -0.01 0.02 -0.04 -0.04 0.93 0.85 3k61A1 ILE 529 HD13 -0.03 0.01 -0.02 -0.04 0.88 0.80 3k61A1 SER 530 H -0.16 0.36 -0.26 -0.55 8.46 7.85 3k61A1 SER 530 HA -0.66 0.06 0.52 -0.75 4.49 3.65 3k61A1 SER 530 HB2 -0.63 0.17 0.15 -0.04 3.95 3.60 3k61A1 SER 530 HB3 -1.49 -0.01 0.03 -0.04 3.93 2.42 3k61A1 PHE 531 H -0.19 0.35 -0.06 -0.55 8.34 7.89 3k61A1 PHE 531 HA 0.03 0.03 0.46 -0.75 4.62 4.39 3k61A1 PHE 531 HB2 -0.03 0.10 0.13 -0.04 3.15 3.31 3k61A1 PHE 531 HB3 0.08 0.05 0.04 -0.04 3.06 3.18 3k61A1 PHE 531 HD2 0.19 -0.02 -0.11 -0.04 7.28 7.31 3k61A1 PHE 531 HE2 0.21 0.01 -0.07 -0.04 7.38 7.49 3k61A1 PHE 531 HZ 0.19 0.05 -0.05 -0.04 7.32 7.47 3k61A1 GLN 532 H -0.03 0.46 -0.20 -0.55 8.47 8.15 3k61A1 GLN 532 HA 0.03 0.06 0.43 -0.75 4.36 4.12 3k61A1 GLN 532 HB2 -0.06 0.07 0.13 -0.04 2.15 2.24 3k61A1 GLN 532 HB3 -0.04 -0.02 0.01 -0.04 2.02 1.93 3k61A1 GLN 532 HG2 -0.00 0.02 0.02 -0.04 2.40 2.39 3k61A1 GLN 532 HG3 0.02 0.11 0.04 -0.04 2.39 2.53 3k61A1 GLN 532 HE21 -0.02 -0.04 -0.06 -0.04 6.97 6.82 3k61A1 GLN 532 HE22 -0.01 0.06 -0.03 -0.04 7.69 7.67 3k61A1 ASP 533 H -0.24 0.47 -0.16 -0.55 8.40 7.93 3k61A1 ASP 533 HA -0.11 -0.00 0.46 -0.75 4.63 4.22 3k61A1 ASP 533 HB2 -0.33 0.19 0.27 -0.04 2.71 2.80 3k61A1 ASP 533 HB3 -0.60 0.10 0.17 -0.04 2.70 2.33 3k61A1 TRP 534 H -0.31 0.60 -0.11 -0.55 7.97 7.61 3k61A1 TRP 534 HA -0.22 -0.01 0.35 -0.75 4.62 3.98 3k61A1 TRP 534 HB2 0.10 0.10 0.10 -0.04 3.23 3.49 3k61A1 TRP 534 HB3 0.25 -0.05 0.03 -0.04 3.23 3.42 3k61A1 TRP 534 HD1 0.01 -0.03 -0.09 -0.04 7.22 7.07 3k61A1 TRP 534 HE1 0.07 -0.02 -0.02 -0.04 10.20 10.19 3k61A1 TRP 534 HE3 -0.17 0.03 -0.07 -0.04 7.59 7.34 3k61A1 TRP 534 HZ2 -0.04 -0.05 0.01 -0.04 7.44 7.31 3k61A1 TRP 534 HZ3 -1.29 0.04 -0.13 -0.04 7.13 5.71 3k61A1 TRP 534 HH2 -0.28 0.00 -0.11 -0.04 7.19 6.77 3k61A1 LEU 535 H 0.16 0.56 -0.22 -0.55 8.37 8.33 3k61A1 LEU 535 HA 0.17 0.00 0.47 -0.75 4.35 4.24 3k61A1 LEU 535 HB2 0.15 0.08 0.07 -0.04 1.64 1.90 3k61A1 LEU 535 HB3 0.07 0.09 0.15 -0.04 1.64 1.91 3k61A1 LEU 535 HG 0.04 -0.03 -0.20 -0.04 1.64 1.41 3k61A1 LEU 535 HD13 0.10 -0.03 -0.01 -0.04 0.93 0.96 3k61A1 LEU 535 HD23 0.04 0.02 -0.11 -0.04 0.89 0.80 3k61A1 LYS 536 H 0.02 0.65 -0.09 -0.55 8.42 8.44 3k61A1 LYS 536 HA 0.03 0.01 0.44 -0.75 4.32 4.05 3k61A1 LYS 536 HB2 -0.02 0.04 0.13 -0.04 1.87 1.98 3k61A1 LYS 536 HB3 -0.03 0.16 0.19 -0.04 1.79 2.07 3k61A1 LYS 536 HG2 -0.00 -0.03 -0.19 -0.04 1.46 1.19 3k61A1 LYS 536 HG3 0.00 -0.03 0.03 -0.04 1.46 1.42 3k61A1 LYS 536 HD2 -0.03 0.01 -0.01 -0.04 1.69 1.62 3k61A1 LYS 536 HD3 -0.03 0.01 -0.01 -0.04 1.68 1.60 3k61A1 LYS 536 HE2 -0.00 -0.01 -0.03 -0.04 2.99 2.90 3k61A1 LYS 536 HE3 -0.01 -0.00 -0.01 -0.04 2.99 2.92 3k61A1 LYS 537 H -0.06 0.48 -0.18 -0.55 8.42 8.11 3k61A1 LYS 537 HA -0.07 0.01 0.45 -0.75 4.32 3.97 3k61A1 LYS 537 HB2 -0.50 0.16 0.17 -0.04 1.87 1.65 3k61A1 LYS 537 HB3 -0.50 -0.05 -0.01 -0.04 1.79 1.19 3k61A1 LYS 537 HG2 -0.22 -0.03 0.03 -0.04 1.46 1.20 3k61A1 LYS 537 HG3 -0.17 0.04 0.05 -0.04 1.46 1.33 3k61A1 LYS 537 HD2 -0.21 0.01 -0.11 -0.04 1.69 1.34 3k61A1 LYS 537 HD3 -1.34 -0.01 -0.01 -0.04 1.68 0.27 3k61A1 LYS 537 HE2 -0.07 -0.03 -0.06 -0.04 2.99 2.80 3k61A1 LYS 537 HE3 -0.24 0.01 -0.01 -0.04 2.99 2.71 3k61A1 LEU 538 H 0.05 0.52 -0.14 -0.55 8.37 8.26 3k61A1 LEU 538 HA 0.12 -0.03 0.37 -0.75 4.35 4.06 3k61A1 LEU 538 HB2 0.14 0.14 0.16 -0.04 1.64 2.04 3k61A1 LEU 538 HB3 0.10 -0.05 0.01 -0.04 1.64 1.65 3k61A1 LEU 538 HG 0.36 0.11 0.06 -0.04 1.64 2.14 3k61A1 LEU 538 HD13 0.17 -0.02 -0.14 -0.04 0.93 0.89 3k61A1 LEU 538 HD23 0.17 -0.03 -0.03 -0.04 0.89 0.97 3k61A1 HIS 539 H 0.15 0.68 -0.15 -0.55 8.41 8.55 3k61A1 HIS 539 HA 0.02 0.01 0.44 -0.75 4.63 4.34 3k61A1 HIS 539 HB2 0.02 0.05 0.08 -0.04 3.26 3.37 3k61A1 HIS 539 HB3 0.01 0.07 0.16 -0.04 3.20 3.39 3k61A1 HIS 539 HD2 0.01 0.01 -0.01 -0.04 6.97 6.94 3k61A1 HIS 539 HE1 0.00 -0.02 -0.05 -0.04 7.75 7.64 3k61A1 SER 540 H 0.10 0.69 -0.08 -0.55 8.46 8.63 3k61A1 SER 540 HA 0.01 -0.00 0.49 -0.75 4.49 4.23 3k61A1 SER 540 HB2 0.06 0.01 0.13 -0.04 3.95 4.12 3k61A1 SER 540 HB3 0.03 0.12 0.20 -0.04 3.93 4.24 3k61A1 ARG 541 H 0.02 0.58 -0.15 -0.55 8.46 8.36 3k61A1 ARG 541 HA 0.02 0.00 0.41 -0.75 4.34 4.02 3k61A1 ARG 541 HB2 0.06 0.01 0.08 -0.04 1.90 2.01 3k61A1 ARG 541 HB3 0.05 0.10 0.12 -0.04 1.80 2.03 3k61A1 ARG 541 HG2 0.06 -0.05 -0.10 -0.04 1.67 1.53 3k61A1 ARG 541 HG3 0.03 0.01 -0.30 -0.04 1.67 1.37 3k61A1 ARG 541 HD2 0.08 -0.05 -0.07 -0.04 3.22 3.13 3k61A1 ARG 541 HD3 0.05 -0.01 0.05 -0.04 3.22 3.27 3k61A1 VAL 542 H -0.03 0.67 -0.09 -0.55 8.24 8.25 3k61A1 VAL 542 HA -0.03 -0.03 0.32 -0.75 4.13 3.64 3k61A1 VAL 542 HB -0.08 0.10 0.11 -0.04 2.12 2.21 3k61A1 VAL 542 HG13 -0.06 -0.01 -0.19 -0.04 0.97 0.67 3k61A1 VAL 542 HG23 -0.03 0.01 -0.02 -0.04 0.95 0.87 3k61A1 THR 543 H -0.19 0.66 -0.19 -0.55 8.28 8.01 3k61A1 THR 543 HA -0.14 -0.01 0.47 -0.75 4.39 3.96 3k61A1 THR 543 HB -0.13 0.12 0.19 -0.04 4.32 4.46 3k61A1 THR 543 HG23 -0.05 -0.03 -0.09 -0.04 1.22 1.01 3k61A1 LYS 544 H -0.03 0.57 -0.09 -0.55 8.42 8.32 3k61A1 LYS 544 HA 0.01 0.02 0.39 -0.75 4.32 3.98 3k61A1 LYS 544 HB2 0.02 0.07 0.14 -0.04 1.87 2.06 3k61A1 LYS 544 HB3 0.03 -0.08 0.09 -0.04 1.79 1.79 3k61A1 LYS 544 HG2 0.01 -0.07 0.04 -0.04 1.46 1.40 3k61A1 LYS 544 HG3 0.00 0.34 0.14 -0.04 1.46 1.90 3k61A1 LYS 544 HD2 0.02 -0.04 0.02 -0.04 1.69 1.65 3k61A1 LYS 544 HD3 0.02 -0.04 0.01 -0.04 1.68 1.63 3k61A1 LYS 544 HE2 0.02 0.06 -0.16 -0.04 2.99 2.87 3k61A1 LYS 544 HE3 0.03 -0.02 -0.04 -0.04 2.99 2.92 3k61A1 GLU 545 H 0.01 0.49 -0.32 -0.55 8.60 8.23 3k61A1 GLU 545 HA 0.09 0.10 0.76 -0.75 4.29 4.48 3k61A1 GLU 545 HB2 0.08 0.22 0.06 -0.04 2.09 2.40 3k61A1 GLU 545 HB3 0.20 -0.13 0.15 -0.04 1.99 2.17 3k61A1 GLU 545 HG2 0.08 0.03 -0.12 -0.04 2.34 2.29 3k61A1 GLU 545 HG3 0.16 -0.04 -0.02 -0.04 2.34 2.39 3k61A1 ARG 546 H -0.03 0.44 -0.38 -0.55 8.46 7.93 3k61A1 ARG 546 HA -0.03 0.05 0.25 -0.75 4.34 3.86 3k61A1 ARG 546 HB2 -0.13 -0.07 0.06 -0.04 1.90 1.71 3k61A1 ARG 546 HB3 -0.11 0.21 0.20 -0.04 1.80 2.06 3k61A1 ARG 546 HG2 -0.27 0.06 0.09 -0.04 1.67 1.50 3k61A1 ARG 546 HG3 -0.64 -0.07 -0.12 -0.04 1.67 0.80 3k61A1 ARG 546 HD2 -0.19 -0.05 -0.01 -0.04 3.22 2.92 3k61A1 ARG 546 HD3 -0.13 0.06 0.07 -0.04 3.22 3.18 3k61A1 HIS 547 H -0.04 0.16 -0.20 -0.55 8.41 7.78 3k61A1 HIS 547 HA 0.03 0.09 0.42 -0.75 4.63 4.41 3k61A1 HIS 547 HB2 0.02 -0.01 0.08 -0.04 3.26 3.32 3k61A1 HIS 547 HB3 0.02 0.02 -0.02 -0.04 3.20 3.18 3k61A1 HIS 547 HD2 0.00 0.01 -0.01 -0.04 6.97 6.93 3k61A1 HIS 547 HE1 0.01 0.02 0.01 -0.04 7.75 7.75 3k61A1 ARG 548 H 0.17 0.14 -0.10 -0.55 8.46 8.13 3k61A1 ARG 548 HA 0.15 0.07 0.53 -0.75 4.34 4.34 3k61A1 ARG 548 HB2 0.15 0.03 0.13 -0.04 1.90 2.17 3k61A1 ARG 548 HB3 0.15 0.02 -0.01 -0.04 1.80 1.92 3k61A1 ARG 548 HG2 0.02 0.01 0.05 -0.04 1.67 1.70 3k61A1 ARG 548 HG3 0.04 -0.03 0.01 -0.04 1.67 1.65 3k61A1 ARG 548 HD2 -0.25 0.01 0.00 -0.04 3.22 2.94 3k61A1 ARG 548 HD3 -0.10 -0.01 0.00 -0.04 3.22 3.08 3k61A1 LEU 549 H 0.20 0.55 -0.21 -0.55 8.37 8.37 3k61A1 LEU 549 HA 0.32 -0.00 0.35 -0.75 4.35 4.26 3k61A1 LEU 549 HB2 0.05 0.14 0.05 -0.04 1.64 1.84 3k61A1 LEU 549 HB3 0.01 -0.10 0.01 -0.04 1.64 1.51 3k61A1 LEU 549 HG 0.16 0.05 -0.01 -0.04 1.64 1.80 3k61A1 LEU 549 HD13 -0.04 0.02 -0.12 -0.04 0.93 0.75 3k61A1 LEU 549 HD23 -0.43 -0.03 -0.04 -0.04 0.89 0.35 3k61A1 SER 550 H 0.09 0.50 -0.23 -0.55 8.46 8.27 3k61A1 SER 550 HA 0.04 0.01 0.38 -0.75 4.49 4.16 3k61A1 SER 550 HB2 0.01 -0.07 0.09 -0.04 3.95 3.93 3k61A1 SER 550 HB3 -0.00 0.02 0.08 -0.04 3.93 3.98 3k61A1 ARG 551 H 0.06 0.33 -0.47 -0.55 8.46 7.84 3k61A1 ARG 551 HA -0.16 0.04 0.55 -0.75 4.34 4.01 3k61A1 ARG 551 HB2 -0.45 0.20 0.10 -0.04 1.90 1.70 3k61A1 ARG 551 HB3 -0.62 -0.09 0.08 -0.04 1.80 1.12 3k61A1 ARG 551 HG2 -0.12 -0.06 0.05 -0.04 1.67 1.50 3k61A1 ARG 551 HG3 -0.03 0.14 0.09 -0.04 1.67 1.83 3k61A1 ARG 551 HD2 -0.04 -0.05 0.02 -0.04 3.22 3.11 3k61A1 ARG 551 HD3 0.03 0.02 0.10 -0.04 3.22 3.33 3k61A1 PHE 552 H 0.14 0.45 -0.30 -0.55 8.34 8.08 3k61A1 PHE 552 HA -0.00 0.17 0.88 -0.75 4.62 4.91 3k61A1 PHE 552 HB2 -0.03 -0.03 0.14 -0.04 3.15 3.19 3k61A1 PHE 552 HB3 -0.04 -0.11 0.10 -0.04 3.06 2.98 3k61A1 PHE 552 HD2 0.10 0.04 0.05 -0.04 7.28 7.44 3k61A1 PHE 552 HE2 0.10 0.01 0.00 -0.04 7.38 7.45 3k61A1 PHE 552 HZ 0.02 -0.03 -0.01 -0.04 7.32 7.27 3k61A1 SER 553 H 0.09 0.20 0.17 -0.55 8.46 8.37 3k61A1 SER 553 HA 0.03 0.12 0.51 -0.75 4.49 4.39 3k61A1 SER 553 HB2 0.03 -0.03 0.13 -0.04 3.95 4.05 3k61A1 SER 553 HB3 0.03 0.04 0.02 -0.04 3.93 3.97 3k61A1 SER 554 H 0.00 0.11 -0.10 -0.55 8.46 7.93 3k61A1 SER 554 HA -0.08 0.08 0.42 -0.75 4.49 4.15 3k61A1 SER 554 HB2 -0.22 0.07 -0.01 -0.04 3.95 3.75 3k61A1 SER 554 HB3 -0.26 0.01 0.04 -0.04 3.93 3.69 3k61A1 GLY 555 H 0.02 0.07 -0.20 -0.55 8.43 7.78 3k61A1 GLY 555 HA2 -0.09 -0.02 0.44 -0.51 4.01 3.84 3k61A1 GLY 555 HA3 0.03 0.45 0.38 -0.51 4.01 4.36 3k61A1 LYS 556 H 0.03 0.62 -0.09 -0.55 8.42 8.42 3k61A1 LYS 556 HA 0.00 0.00 0.39 -0.75 4.32 3.96 3k61A1 LYS 556 HB2 0.01 0.07 0.14 -0.04 1.87 2.05 3k61A1 LYS 556 HB3 0.01 -0.06 -0.02 -0.04 1.79 1.67 3k61A1 LYS 556 HG2 0.00 -0.07 0.05 -0.04 1.46 1.40 3k61A1 LYS 556 HG3 0.01 0.12 0.06 -0.04 1.46 1.61 3k61A1 LYS 556 HD2 0.01 -0.05 -0.12 -0.04 1.69 1.48 3k61A1 LYS 556 HD3 0.00 -0.07 -0.02 -0.04 1.68 1.55 3k61A1 LYS 556 HE2 -0.01 -0.09 0.00 -0.04 2.99 2.86 3k61A1 LYS 556 HE3 -0.01 0.50 0.04 -0.04 2.99 3.48 3k61A1 LYS 557 H -0.01 0.48 -0.26 -0.55 8.42 8.08 3k61A1 LYS 557 HA 0.00 0.02 0.51 -0.75 4.32 4.10 3k61A1 LYS 557 HB2 -0.03 0.13 0.21 -0.04 1.87 2.14 3k61A1 LYS 557 HB3 -0.00 -0.05 0.01 -0.04 1.79 1.71 3k61A1 LYS 557 HG2 0.02 -0.04 0.02 -0.04 1.46 1.41 3k61A1 LYS 557 HG3 0.01 0.05 0.05 -0.04 1.46 1.53 3k61A1 LYS 557 HD2 0.03 -0.06 -0.09 -0.04 1.69 1.54 3k61A1 LYS 557 HD3 -0.01 -0.04 -0.15 -0.04 1.68 1.43 3k61A1 LYS 557 HE2 0.02 0.01 -0.03 -0.04 2.99 2.96 3k61A1 LYS 557 HE3 0.04 -0.00 -0.03 -0.04 2.99 2.96 3k61A1 MET 558 H -0.04 0.54 -0.11 -0.55 8.47 8.32 3k61A1 MET 558 HA -0.02 0.01 0.41 -0.75 4.52 4.18 3k61A1 MET 558 HB2 -0.06 0.14 0.15 -0.04 2.15 2.34 3k61A1 MET 558 HB3 -0.04 -0.05 -0.03 -0.04 2.03 1.88 3k61A1 MET 558 HG2 -0.05 -0.05 -0.00 -0.04 2.63 2.48 3k61A1 MET 558 HG3 -0.08 0.21 0.05 -0.04 2.56 2.70 3k61A1 MET 558 HE3 -0.17 0.00 -0.06 -0.04 2.10 1.83 3k61A1 ILE 559 H -0.02 0.59 -0.10 -0.55 8.25 8.18 3k61A1 ILE 559 HA -0.02 0.01 0.41 -0.75 4.18 3.84 3k61A1 ILE 559 HB -0.01 0.09 0.14 -0.04 1.89 2.07 3k61A1 ILE 559 HG12 -0.04 -0.03 -0.01 -0.04 1.49 1.37 3k61A1 ILE 559 HG13 -0.03 0.09 0.03 -0.04 1.21 1.25 3k61A1 ILE 559 HG23 -0.02 -0.01 -0.15 -0.04 0.93 0.71 3k61A1 ILE 559 HD13 -0.02 -0.01 -0.11 -0.04 0.88 0.69 3k61A1 GLU 560 H -0.00 0.54 -0.25 -0.55 8.60 8.34 3k61A1 GLU 560 HA 0.01 -0.01 0.39 -0.75 4.29 3.92 3k61A1 GLU 560 HB2 0.00 -0.01 0.10 -0.04 2.09 2.15 3k61A1 GLU 560 HB3 0.00 0.15 0.19 -0.04 1.99 2.30 3k61A1 GLU 560 HG2 0.01 0.01 -0.27 -0.04 2.34 2.05 3k61A1 GLU 560 HG3 0.01 -0.06 0.01 -0.04 2.34 2.26 3k61A1 THR 561 H 0.01 0.57 -0.14 -0.55 8.28 8.17 3k61A1 THR 561 HA 0.01 0.01 0.41 -0.75 4.39 4.07 3k61A1 THR 561 HB 0.01 0.11 0.17 -0.04 4.32 4.57 3k61A1 THR 561 HG23 0.02 -0.02 -0.20 -0.04 1.22 0.98 3k61A1 LEU 562 H 0.03 0.55 -0.21 -0.55 8.37 8.18 3k61A1 LEU 562 HA 0.06 0.02 0.41 -0.75 4.35 4.08 3k61A1 LEU 562 HB2 0.05 0.17 0.15 -0.04 1.64 1.96 3k61A1 LEU 562 HB3 0.14 -0.06 -0.01 -0.04 1.64 1.67 3k61A1 LEU 562 HG 0.06 0.02 -0.00 -0.04 1.64 1.67 3k61A1 LEU 562 HD13 0.04 -0.01 -0.07 -0.04 0.93 0.85 3k61A1 LEU 562 HD23 0.17 -0.02 -0.02 -0.04 0.89 0.99 3k61A1 ALA 563 H 0.03 0.45 -0.19 -0.55 8.40 8.15 3k61A1 ALA 563 HA 0.03 -0.00 0.49 -0.75 4.34 4.11 3k61A1 ALA 563 HB3 0.01 0.01 0.09 -0.04 1.41 1.48 3k61A1 ASN 564 H 0.02 0.61 -0.15 -0.55 8.53 8.47 3k61A1 ASN 564 HA 0.01 0.00 0.42 -0.75 4.76 4.44 3k61A1 ASN 564 HB2 0.01 0.13 0.10 -0.04 2.88 3.09 3k61A1 ASN 564 HB3 0.01 -0.04 0.05 -0.04 2.79 2.77 3k61A1 ASN 564 HD21 0.01 -0.07 -0.03 -0.04 7.03 6.89 3k61A1 ASN 564 HD22 0.01 -0.01 -0.03 -0.04 7.74 7.67 3k61A1 LEU 565 H 0.02 0.21 -0.61 -0.55 8.37 7.44 3k61A1 LEU 565 HA 0.01 0.12 0.54 -0.75 4.35 4.26 3k61A1 LEU 565 HB2 0.02 0.03 0.06 -0.04 1.64 1.70 3k61A1 LEU 565 HB3 0.02 0.12 0.12 -0.04 1.64 1.86 3k61A1 LEU 565 HG -0.00 -0.00 -0.26 -0.04 1.64 1.34 3k61A1 LEU 565 HD13 0.00 -0.00 -0.00 -0.04 0.93 0.89 3k61A1 LEU 565 HD23 0.01 -0.03 -0.05 -0.04 0.89 0.78 3k61A1 ARG 566 H 0.01 0.33 -0.08 -0.55 8.46 8.17 3k61A1 ARG 566 HA -0.01 -0.02 0.31 -0.75 4.34 3.86 3k61A1 ARG 566 HB2 0.01 0.05 0.07 -0.04 1.90 1.98 3k61A1 ARG 566 HB3 0.00 -0.08 0.04 -0.04 1.80 1.72 3k61A1 ARG 566 HG2 0.01 -0.07 0.07 -0.04 1.67 1.65 3k61A1 ARG 566 HG3 0.03 0.27 0.25 -0.04 1.67 2.17 3k61A1 ARG 566 HD2 0.02 0.00 0.05 -0.04 3.22 3.26 3k61A1 ARG 566 HD3 0.03 -0.07 0.01 -0.04 3.22 3.16 3k61A1 SER 567 H 0.00 0.21 -0.46 -0.55 8.46 7.67 3k61A1 SER 567 HA -0.00 0.07 0.45 -0.75 4.49 4.26 3k61A1 SER 567 HB2 0.00 -0.02 0.03 -0.04 3.95 3.93 3k61A1 SER 567 HB3 0.00 -0.06 0.01 -0.04 3.93 3.84