============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 46 rings ring int. center anis. iso. TYR 20 0.840 55.138 -44.925 -25.446 -99.200 -91.000 TRP 24 1.040 65.724 -43.734 -23.677 -99.200 -91.000 TRP6 24 1.020 67.669 -42.479 -24.113 -99.200 -91.000 TRP 28 1.040 72.173 -56.723 -18.063 -99.200 -91.000 TRP6 28 1.020 70.593 -58.447 -18.427 -99.200 -91.000 HIS 29 0.900 75.749 -57.843 -17.423 -99.200 -91.000 PHE 38 1.000 55.796 -48.108 -18.075 -99.200 -91.000 TRP 46 1.040 57.034 -49.680 -13.411 -99.200 -91.000 TRP6 46 1.020 56.709 -49.786 -11.079 -99.200 -91.000 PHE 47 1.000 51.023 -51.903 -8.386 -99.200 -91.000 TYR 53 0.840 56.019 -58.768 -18.786 -99.200 -91.000 HIS 60 0.900 53.957 -68.429 -26.851 -99.200 -91.000 PHE 66 1.000 59.864 -58.527 -15.838 -99.200 -91.000 TRP 77 1.040 64.275 -46.599 -15.744 -99.200 -91.000 TRP6 77 1.020 66.571 -46.972 -16.129 -99.200 -91.000 HIS 81 0.900 64.158 -61.460 -24.188 -99.200 -91.000 TYR 82 0.840 66.452 -52.617 -29.489 -99.200 -91.000 HIS 83 0.900 62.036 -58.613 -29.740 -99.200 -91.000 HIS 85 0.900 63.674 -56.385 -38.533 -99.200 -91.000 TYR 89 0.840 52.594 -46.799 -36.946 -99.200 -91.000 PHE 91 1.000 58.890 -56.155 -41.061 -99.200 -91.000 HIS 100 0.900 55.931 -69.008 -46.938 -99.200 -91.000 HIS 115 0.900 51.306 -68.196 -23.626 -99.200 -91.000 HIS 117 0.900 42.151 -63.624 -26.048 -99.200 -91.000 PHE 121 1.000 42.496 -75.464 -16.954 -99.200 -91.000 HIS 131 0.900 47.681 -56.062 -25.202 -99.200 -91.000 PHE 134 1.000 46.803 -57.766 -31.016 -99.200 -91.000 HIS 158 0.900 37.101 -65.686 -15.272 -99.200 -91.000 TYR 164 0.840 38.939 -61.286 -8.395 -99.200 -91.000 TYR 178 0.840 44.531 -50.288 -33.426 -99.200 -91.000 PHE 193 1.000 39.246 -63.314 -19.293 -99.200 -91.000 TYR 196 0.840 36.922 -56.424 -19.681 -99.200 -91.000 TRP 198 1.040 33.790 -62.742 -27.519 -99.200 -91.000 TRP6 198 1.020 31.999 -62.975 -25.987 -99.200 -91.000 TRP 202 1.040 36.972 -53.749 -33.401 -99.200 -91.000 TRP6 202 1.020 35.039 -53.716 -34.758 -99.200 -91.000 PHE 204 1.000 44.892 -61.528 -34.790 -99.200 -91.000 TRP 209 1.040 42.150 -53.005 -43.766 -99.200 -91.000 TRP6 209 1.020 43.267 -50.940 -43.600 -99.200 -91.000 TYR 224 0.840 50.655 -48.337 -41.476 -99.200 -91.000 PHE 228 1.000 37.700 -48.138 -38.345 -99.200 -91.000 TYR 229 0.840 43.394 -45.181 -45.656 -99.200 -91.000 PHE 238 1.000 34.121 -43.530 -26.436 -99.200 -91.000 TRP 275 1.040 37.099 -56.223 -38.286 -99.200 -91.000 TRP6 275 1.020 37.797 -55.636 -40.460 -99.200 -91.000 TYR 276 0.840 30.858 -61.961 -38.566 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3my0A1 MET 0 HA 0.03 -0.04 0.27 -0.75 4.52 4.03 3my0A1 GLN 195 H 0.03 0.18 0.14 -0.55 8.47 8.27 3my0A1 GLN 195 HA -0.05 0.18 0.68 -0.75 4.36 4.42 3my0A1 GLN 195 HB2 0.03 0.13 0.13 -0.04 2.15 2.40 3my0A1 GLN 195 HB3 -0.06 -0.16 0.24 -0.04 2.02 2.00 3my0A1 GLN 195 HG2 -0.04 0.21 0.13 -0.04 2.40 2.66 3my0A1 GLN 195 HG3 0.05 0.00 0.08 -0.04 2.39 2.48 3my0A1 GLN 195 HE21 0.27 0.04 -0.02 -0.04 6.97 7.22 3my0A1 GLN 195 HE22 0.19 0.07 0.00 -0.04 7.69 7.91 3my0A1 ARG 196 H 0.01 0.12 -0.21 -0.55 8.46 7.82 3my0A1 ARG 196 HA -0.02 0.10 0.30 -0.75 4.34 3.97 3my0A1 THR 197 H 0.01 0.19 -0.18 -0.55 8.28 7.75 3my0A1 THR 197 HA -0.01 0.14 0.33 -0.75 4.39 4.10 3my0A1 THR 197 HB 0.05 0.03 0.05 -0.04 4.32 4.41 3my0A1 THR 197 HG23 0.02 0.01 -0.02 -0.04 1.22 1.19 3my0A1 VAL 198 H -0.04 0.15 -0.31 -0.55 8.24 7.49 3my0A1 VAL 198 HA -0.15 0.08 0.54 -0.75 4.13 3.85 3my0A1 VAL 198 HB -0.23 0.05 0.01 -0.04 2.12 1.92 3my0A1 VAL 198 HG13 -1.03 0.00 -0.24 -0.04 0.97 -0.34 3my0A1 VAL 198 HG23 0.03 0.03 -0.01 -0.04 0.95 0.96 3my0A1 ALA 199 H -0.10 0.37 -0.35 -0.55 8.40 7.78 3my0A1 ALA 199 HA 0.04 0.07 0.52 -0.75 4.34 4.22 3my0A1 ALA 199 HB3 -0.09 0.04 -0.02 -0.04 1.41 1.30 3my0A1 ARG 200 H -0.05 0.05 -0.48 -0.55 8.46 7.43 3my0A1 ARG 200 HA -0.07 0.11 0.46 -0.75 4.34 4.08 3my0A1 GLN 201 H 0.03 0.28 -0.15 -0.55 8.47 8.08 3my0A1 GLN 201 HA 0.09 0.11 0.53 -0.75 4.36 4.33 3my0A1 GLN 201 HB2 0.21 0.04 0.07 -0.04 2.15 2.43 3my0A1 GLN 201 HB3 0.24 -0.09 0.04 -0.04 2.02 2.17 3my0A1 GLN 201 HG2 0.18 -0.03 -0.00 -0.04 2.40 2.51 3my0A1 GLN 201 HG3 0.14 0.01 -0.02 -0.04 2.39 2.48 3my0A1 GLN 201 HE21 0.21 -0.01 -0.03 -0.04 6.97 7.10 3my0A1 GLN 201 HE22 0.18 -0.01 -0.02 -0.04 7.69 7.80 3my0A1 VAL 202 H 0.00 0.14 -0.39 -0.55 8.24 7.45 3my0A1 VAL 202 HA 0.08 0.11 0.39 -0.75 4.13 3.96 3my0A1 VAL 202 HB 0.10 0.03 -0.04 -0.04 2.12 2.16 3my0A1 VAL 202 HG13 -0.03 -0.05 -0.42 -0.04 0.97 0.44 3my0A1 VAL 202 HG23 -0.26 0.08 -0.08 -0.04 0.95 0.65 3my0A1 ALA 203 H 0.06 0.54 0.36 -0.55 8.40 8.82 3my0A1 ALA 203 HA 0.04 0.15 0.82 -0.75 4.34 4.59 3my0A1 ALA 203 HB3 0.05 0.00 0.09 -0.04 1.41 1.51 3my0A1 LEU 204 H -0.03 0.20 0.12 -0.55 8.37 8.12 3my0A1 LEU 204 HA 0.02 0.08 0.66 -0.75 4.35 4.35 3my0A1 LEU 204 HB2 -0.28 0.02 0.08 -0.04 1.64 1.42 3my0A1 LEU 204 HB3 -0.34 -0.02 -0.09 -0.04 1.64 1.14 3my0A1 LEU 204 HG -0.19 0.07 -0.10 -0.04 1.64 1.38 3my0A1 LEU 204 HD13 -0.80 -0.00 -0.07 -0.04 0.93 0.02 3my0A1 LEU 204 HD23 -0.48 -0.01 -0.20 -0.04 0.89 0.17 3my0A1 VAL 205 H 0.19 0.57 0.39 -0.55 8.24 8.84 3my0A1 VAL 205 HA 0.13 0.20 0.92 -0.75 4.13 4.64 3my0A1 VAL 205 HB 0.02 0.03 0.04 -0.04 2.12 2.18 3my0A1 VAL 205 HG13 0.03 -0.01 -0.13 -0.04 0.97 0.82 3my0A1 VAL 205 HG23 0.03 0.01 -0.17 -0.04 0.95 0.78 3my0A1 GLU 206 H 0.15 0.38 0.32 -0.55 8.60 8.90 3my0A1 GLU 206 HA -0.15 0.18 0.86 -0.75 4.29 4.43 3my0A1 GLU 206 HB2 -0.04 0.05 -0.21 -0.04 2.09 1.85 3my0A1 GLU 206 HB3 -0.08 -0.09 0.05 -0.04 1.99 1.83 3my0A1 GLU 206 HG2 -0.17 0.08 -0.24 -0.04 2.34 1.97 3my0A1 GLU 206 HG3 -0.09 0.04 0.03 -0.04 2.34 2.28 3my0A1 CYS 207 H -0.79 0.22 0.14 -0.55 8.50 7.53 3my0A1 CYS 207 HA -1.39 0.09 0.94 -0.75 4.58 3.46 3my0A1 CYS 207 HB2 -2.15 0.00 0.09 -0.04 2.97 0.87 3my0A1 CYS 207 HB3 -0.72 0.01 0.20 -0.04 2.97 2.42 3my0A1 VAL 208 H -0.29 0.41 0.37 -0.55 8.24 8.19 3my0A1 VAL 208 HA -0.11 0.20 0.76 -0.75 4.13 4.22 3my0A1 VAL 208 HB 0.04 0.02 0.11 -0.04 2.12 2.25 3my0A1 VAL 208 HG13 0.03 0.01 -0.15 -0.04 0.97 0.82 3my0A1 VAL 208 HG23 0.09 -0.01 -0.21 -0.04 0.95 0.78 3my0A1 GLY 209 H -0.17 0.32 0.15 -0.55 8.43 8.19 3my0A1 GLY 209 HA2 -0.00 0.13 0.57 -0.51 4.01 4.19 3my0A1 GLY 209 HA3 0.06 -0.01 0.33 -0.51 4.01 3.88 3my0A1 LYS 210 H -0.01 0.31 0.20 -0.55 8.42 8.37 3my0A1 LYS 210 HA -0.15 0.20 0.82 -0.75 4.32 4.44 3my0A1 GLY 211 H -0.42 0.71 0.35 -0.55 8.43 8.52 3my0A1 GLY 211 HA2 -0.19 0.13 0.52 -0.51 4.01 3.97 3my0A1 GLY 211 HA3 -0.48 -0.02 0.33 -0.51 4.01 3.33 3my0A1 ARG 212 H -0.12 0.19 0.16 -0.55 8.46 8.14 3my0A1 ARG 212 HA -0.06 0.14 0.49 -0.75 4.34 4.15 3my0A1 TYR 213 H -0.19 0.04 -0.21 -0.55 8.29 7.38 3my0A1 TYR 213 HA 0.06 0.10 0.50 -0.75 4.56 4.46 3my0A1 TYR 213 HB2 -0.06 0.02 -0.04 -0.04 3.06 2.95 3my0A1 TYR 213 HB3 0.01 0.01 -0.00 -0.04 2.98 2.96 3my0A1 TYR 213 HD2 -0.09 0.00 -0.37 -0.04 7.15 6.66 3my0A1 TYR 213 HE2 -0.05 0.00 -0.34 -0.04 6.85 6.42 3my0A1 GLY 214 H -0.47 0.28 -0.46 -0.55 8.43 7.24 3my0A1 GLY 214 HA2 -0.05 0.01 0.25 -0.51 4.01 3.72 3my0A1 GLY 214 HA3 0.01 0.26 0.85 -0.51 4.01 4.62 3my0A1 GLU 215 H 0.05 0.72 0.28 -0.55 8.60 9.11 3my0A1 GLU 215 HA 0.02 0.10 0.78 -0.75 4.29 4.45 3my0A1 GLU 215 HB2 0.25 -0.04 0.07 -0.04 2.09 2.33 3my0A1 GLU 215 HB3 0.20 0.09 0.10 -0.04 1.99 2.33 3my0A1 GLU 215 HG2 0.01 0.02 0.10 -0.04 2.34 2.43 3my0A1 GLU 215 HG3 0.04 -0.10 -0.44 -0.04 2.34 1.81 3my0A1 VAL 216 H 0.09 0.42 0.18 -0.55 8.24 8.38 3my0A1 VAL 216 HA 0.12 0.24 0.96 -0.75 4.13 4.70 3my0A1 VAL 216 HB 0.07 -0.04 0.02 -0.04 2.12 2.13 3my0A1 VAL 216 HG13 0.08 -0.01 -0.20 -0.04 0.97 0.80 3my0A1 VAL 216 HG23 0.04 -0.01 -0.21 -0.04 0.95 0.73 3my0A1 TRP 217 H 0.21 0.53 0.26 -0.55 7.97 8.42 3my0A1 TRP 217 HA -0.05 0.09 1.17 -0.75 4.62 5.08 3my0A1 TRP 217 HB2 -0.22 0.06 0.09 -0.04 3.23 3.12 3my0A1 TRP 217 HB3 -0.14 0.05 -0.08 -0.04 3.23 3.01 3my0A1 TRP 217 HD1 -0.13 -0.04 -0.36 -0.04 7.22 6.65 3my0A1 TRP 217 HE1 -0.06 0.01 -0.08 -0.04 10.20 10.02 3my0A1 TRP 217 HE3 -0.07 -0.04 -0.31 -0.04 7.59 7.13 3my0A1 TRP 217 HZ2 -0.02 0.01 -0.05 -0.04 7.44 7.34 3my0A1 TRP 217 HZ3 -0.03 0.12 -0.38 -0.04 7.13 6.80 3my0A1 TRP 217 HH2 -0.01 0.04 -0.08 -0.04 7.19 7.09 3my0A1 ARG 218 H -0.02 0.81 0.45 -0.55 8.46 9.14 3my0A1 ARG 218 HA -0.30 0.20 0.97 -0.75 4.34 4.45 3my0A1 ARG 218 HB2 -0.27 -0.00 0.13 -0.04 1.90 1.72 3my0A1 ARG 218 HB3 -0.17 -0.10 0.19 -0.04 1.80 1.67 3my0A1 ARG 218 HG2 -0.47 0.05 -0.10 -0.04 1.67 1.12 3my0A1 ARG 218 HG3 -1.88 -0.00 0.03 -0.04 1.67 -0.22 3my0A1 ARG 218 HD2 -0.51 -0.02 -0.06 -0.04 3.22 2.59 3my0A1 ARG 218 HD3 -0.19 0.01 -0.03 -0.04 3.22 2.97 3my0A1 GLY 219 H -0.15 0.84 0.41 -0.55 8.43 8.98 3my0A1 GLY 219 HA2 0.00 0.14 1.07 -0.51 4.01 4.71 3my0A1 GLY 219 HA3 -0.04 0.01 0.18 -0.51 4.01 3.65 3my0A1 LEU 220 H 0.03 0.74 0.33 -0.55 8.37 8.92 3my0A1 LEU 220 HA 0.04 0.29 0.89 -0.75 4.35 4.82 3my0A1 LEU 220 HB2 0.03 0.02 0.08 -0.04 1.64 1.73 3my0A1 LEU 220 HB3 0.05 -0.06 -0.03 -0.04 1.64 1.56 3my0A1 LEU 220 HG 0.00 -0.01 -0.15 -0.04 1.64 1.45 3my0A1 LEU 220 HD13 0.02 -0.01 -0.06 -0.04 0.93 0.84 3my0A1 LEU 220 HD23 0.02 0.07 -0.27 -0.04 0.89 0.68 3my0A1 TRP 221 H 0.16 0.79 0.07 -0.55 7.97 8.44 3my0A1 TRP 221 HA -0.20 0.10 0.66 -0.75 4.62 4.43 3my0A1 TRP 221 HB2 -0.13 0.02 -0.21 -0.04 3.23 2.87 3my0A1 TRP 221 HB3 -0.12 0.02 -0.05 -0.04 3.23 3.04 3my0A1 TRP 221 HD1 -0.66 -0.01 -0.09 -0.04 7.22 6.41 3my0A1 TRP 221 HE1 -0.08 -0.02 -0.06 -0.04 10.20 10.00 3my0A1 TRP 221 HE3 -0.05 -0.00 -0.15 -0.04 7.59 7.35 3my0A1 TRP 221 HZ2 0.05 0.01 -0.05 -0.04 7.44 7.41 3my0A1 TRP 221 HZ3 0.01 -0.00 -0.10 -0.04 7.13 7.00 3my0A1 TRP 221 HH2 0.01 0.04 -0.05 -0.04 7.19 7.15 3my0A1 HIS 222 H -0.02 0.20 0.02 -0.55 8.41 8.06 3my0A1 HIS 222 HA -0.08 0.03 0.33 -0.75 4.63 4.16 3my0A1 HIS 222 HB2 -0.54 0.10 0.09 -0.04 3.26 2.87 3my0A1 HIS 222 HB3 -0.24 0.01 0.15 -0.04 3.20 3.08 3my0A1 HIS 222 HD2 0.00 0.02 0.04 -0.04 6.97 7.00 3my0A1 HIS 222 HE1 0.28 0.01 -0.06 -0.04 7.75 7.94 3my0A1 GLY 223 H 0.02 0.07 -0.21 -0.55 8.43 7.77 3my0A1 GLY 223 HA2 0.00 -0.02 0.30 -0.51 4.01 3.79 3my0A1 GLY 223 HA3 -0.02 0.11 0.40 -0.51 4.01 3.99 3my0A1 GLU 224 H -0.07 0.49 -0.47 -0.55 8.60 8.01 3my0A1 GLU 224 HA -0.01 0.07 0.55 -0.75 4.29 4.15 3my0A1 GLU 224 HB2 -0.09 0.16 0.07 -0.04 2.09 2.19 3my0A1 GLU 224 HB3 0.03 0.04 -0.04 -0.04 1.99 1.97 3my0A1 GLU 224 HG2 -0.04 -0.04 0.07 -0.04 2.34 2.29 3my0A1 GLU 224 HG3 -0.08 0.02 0.04 -0.04 2.34 2.28 3my0A1 SER 225 H 0.03 0.11 0.21 -0.55 8.46 8.27 3my0A1 SER 225 HA -0.01 0.29 0.83 -0.75 4.49 4.86 3my0A1 SER 225 HB2 0.09 -0.05 0.17 -0.04 3.95 4.12 3my0A1 SER 225 HB3 -0.12 -0.01 -0.01 -0.04 3.93 3.76 3my0A1 VAL 226 H -0.01 0.82 0.41 -0.55 8.24 8.90 3my0A1 VAL 226 HA 0.13 0.11 0.90 -0.75 4.13 4.52 3my0A1 VAL 226 HB 0.01 0.12 0.02 -0.04 2.12 2.23 3my0A1 VAL 226 HG13 0.32 -0.01 -0.30 -0.04 0.97 0.94 3my0A1 VAL 226 HG23 -0.00 -0.00 -0.30 -0.04 0.95 0.60 3my0A1 ALA 227 H 0.09 0.65 0.03 -0.55 8.40 8.62 3my0A1 ALA 227 HA 0.11 0.25 1.01 -0.75 4.34 4.96 3my0A1 ALA 227 HB3 0.14 -0.03 0.02 -0.04 1.41 1.51 3my0A1 VAL 228 H 0.01 0.66 0.26 -0.55 8.24 8.63 3my0A1 VAL 228 HA -0.11 0.28 1.02 -0.75 4.13 4.57 3my0A1 VAL 228 HB -0.30 -0.07 0.09 -0.04 2.12 1.80 3my0A1 VAL 228 HG13 -1.04 -0.00 -0.25 -0.04 0.97 -0.36 3my0A1 VAL 228 HG23 -0.20 0.01 -0.31 -0.04 0.95 0.41 3my0A1 LYS 229 H 0.01 0.68 0.25 -0.55 8.42 8.81 3my0A1 LYS 229 HA -0.01 0.21 1.00 -0.75 4.32 4.76 3my0A1 LYS 229 HB2 -0.01 -0.04 0.06 -0.04 1.87 1.84 3my0A1 LYS 229 HB3 0.09 -0.03 0.22 -0.04 1.79 2.04 3my0A1 LYS 229 HG2 -0.59 0.02 -0.37 -0.04 1.46 0.47 3my0A1 LYS 229 HG3 -0.14 0.03 -0.18 -0.04 1.46 1.13 3my0A1 LYS 229 HD2 -0.17 -0.02 -0.09 -0.04 1.69 1.37 3my0A1 LYS 229 HD3 -0.37 -0.02 -0.08 -0.04 1.68 1.16 3my0A1 LYS 229 HE2 -0.94 0.07 -0.18 -0.04 2.99 1.90 3my0A1 LYS 229 HE3 -0.38 -0.03 -0.24 -0.04 2.99 2.30 3my0A1 ILE 230 H -0.02 0.55 0.34 -0.55 8.25 8.56 3my0A1 ILE 230 HA 0.10 0.22 0.89 -0.75 4.18 4.63 3my0A1 ILE 230 HB 0.01 -0.07 0.18 -0.04 1.89 1.97 3my0A1 ILE 230 HG12 -1.02 0.00 -0.13 -0.04 1.49 0.30 3my0A1 ILE 230 HG13 -0.51 0.03 -0.13 -0.04 1.21 0.56 3my0A1 ILE 230 HG23 0.18 0.02 -0.10 -0.04 0.93 0.99 3my0A1 ILE 230 HD13 -0.47 -0.01 -0.07 -0.04 0.88 0.29 3my0A1 PHE 231 H 0.47 0.54 0.32 -0.55 8.34 9.11 3my0A1 PHE 231 HA 0.17 0.17 0.52 -0.75 4.62 4.72 3my0A1 PHE 231 HB2 0.06 -0.02 0.13 -0.04 3.15 3.28 3my0A1 PHE 231 HB3 0.13 0.05 -0.05 -0.04 3.06 3.14 3my0A1 PHE 231 HD2 0.25 0.15 0.00 -0.04 7.28 7.64 3my0A1 PHE 231 HE2 0.28 -0.03 -0.10 -0.04 7.38 7.49 3my0A1 PHE 231 HZ 0.20 -0.04 -0.11 -0.04 7.32 7.34 3my0A1 SER 232 H 0.18 0.43 0.12 -0.55 8.46 8.64 3my0A1 SER 232 HA 0.08 0.17 0.70 -0.75 4.49 4.69 3my0A1 SER 232 HB2 0.05 -0.10 0.10 -0.04 3.95 3.95 3my0A1 SER 232 HB3 0.03 0.06 -0.04 -0.04 3.93 3.94 3my0A1 SER 233 H 0.05 0.21 0.17 -0.55 8.46 8.34 3my0A1 SER 233 HA 0.03 0.10 0.41 -0.75 4.49 4.28 3my0A1 SER 233 HB2 0.02 0.04 0.01 -0.04 3.95 3.98 3my0A1 SER 233 HB3 0.01 0.08 0.12 -0.04 3.93 4.10 3my0A1 ARG 234 H 0.06 0.10 -0.17 -0.55 8.46 7.89 3my0A1 ARG 234 HA 0.05 0.13 0.45 -0.75 4.34 4.21 3my0A1 ASP 235 H 0.14 0.47 -0.60 -0.55 8.40 7.86 3my0A1 ASP 235 HA 0.16 0.15 0.87 -0.75 4.63 5.06 3my0A1 ASP 235 HB2 0.19 0.05 -0.09 -0.04 2.71 2.83 3my0A1 ASP 235 HB3 0.38 0.09 0.13 -0.04 2.70 3.25 3my0A1 GLU 236 H 0.10 0.40 -0.08 -0.55 8.60 8.48 3my0A1 GLU 236 HA 0.09 0.05 0.39 -0.75 4.29 4.06 3my0A1 GLU 236 HB2 0.04 0.04 0.11 -0.04 2.09 2.24 3my0A1 GLU 236 HB3 0.03 -0.01 0.01 -0.04 1.99 1.98 3my0A1 GLU 236 HG2 -0.06 -0.04 0.01 -0.04 2.34 2.21 3my0A1 GLU 236 HG3 0.03 0.10 0.15 -0.04 2.34 2.58 3my0A1 GLN 237 H 0.11 0.16 -0.26 -0.55 8.47 7.94 3my0A1 GLN 237 HA 0.17 0.09 0.44 -0.75 4.36 4.31 3my0A1 GLN 237 HB2 0.09 0.01 0.05 -0.04 2.15 2.26 3my0A1 GLN 237 HB3 0.10 -0.01 0.04 -0.04 2.02 2.10 3my0A1 GLN 237 HG2 0.03 -0.01 -0.04 -0.04 2.40 2.33 3my0A1 GLN 237 HG3 0.04 0.04 0.01 -0.04 2.39 2.44 3my0A1 GLN 237 HE21 0.00 0.09 -0.04 -0.04 6.97 6.98 3my0A1 GLN 237 HE22 0.01 -0.02 -0.02 -0.04 7.69 7.62 3my0A1 SER 238 H 0.17 0.29 -0.25 -0.55 8.46 8.13 3my0A1 SER 238 HA 0.10 0.24 0.65 -0.75 4.49 4.73 3my0A1 SER 238 HB2 0.37 0.22 0.15 -0.04 3.95 4.65 3my0A1 SER 238 HB3 0.33 -0.09 -0.01 -0.04 3.93 4.12 3my0A1 TRP 239 H -0.03 0.33 -0.10 -0.55 7.97 7.63 3my0A1 TRP 239 HA -0.70 0.02 0.46 -0.75 4.62 3.64 3my0A1 TRP 239 HB2 -1.71 -0.01 0.05 -0.04 3.23 1.52 3my0A1 TRP 239 HB3 -0.37 0.21 0.15 -0.04 3.23 3.18 3my0A1 TRP 239 HD1 -0.18 -0.00 -0.27 -0.04 7.22 6.73 3my0A1 TRP 239 HE1 0.11 0.27 0.04 -0.04 10.20 10.58 3my0A1 TRP 239 HE3 0.05 0.09 -0.12 -0.04 7.59 7.58 3my0A1 TRP 239 HZ2 0.05 -0.04 -0.28 -0.04 7.44 7.13 3my0A1 TRP 239 HZ3 0.19 0.00 -0.07 -0.04 7.13 7.22 3my0A1 TRP 239 HH2 0.08 0.01 -0.09 -0.04 7.19 7.14 3my0A1 PHE 240 H 0.33 0.36 -0.22 -0.55 8.34 8.26 3my0A1 PHE 240 HA -0.55 0.05 0.38 -0.75 4.62 3.74 3my0A1 PHE 240 HB2 0.22 0.04 0.10 -0.04 3.15 3.47 3my0A1 PHE 240 HB3 0.03 0.08 0.17 -0.04 3.06 3.29 3my0A1 PHE 240 HD2 0.03 -0.00 -0.03 -0.04 7.28 7.23 3my0A1 PHE 240 HE2 0.00 0.01 -0.03 -0.04 7.38 7.32 3my0A1 PHE 240 HZ -0.01 0.02 -0.03 -0.04 7.32 7.26 3my0A1 ARG 241 H 0.05 0.50 -0.08 -0.55 8.46 8.37 3my0A1 ARG 241 HA -0.23 0.01 0.34 -0.75 4.34 3.70 3my0A1 ARG 241 HB2 0.02 0.02 0.23 -0.04 1.90 2.13 3my0A1 ARG 241 HB3 -0.05 0.07 0.19 -0.04 1.80 1.97 3my0A1 ARG 241 HG2 -0.05 0.11 -0.03 -0.04 1.67 1.66 3my0A1 ARG 241 HG3 -0.12 0.02 -0.12 -0.04 1.67 1.41 3my0A1 ARG 241 HD2 -0.14 -0.07 0.04 -0.04 3.22 3.01 3my0A1 ARG 241 HD3 -0.03 -0.10 0.04 -0.04 3.22 3.09 3my0A1 GLU 242 H -0.16 0.47 -0.30 -0.55 8.60 8.06 3my0A1 GLU 242 HA -0.22 0.04 0.30 -0.75 4.29 3.67 3my0A1 GLU 242 HB2 0.01 0.13 0.04 -0.04 2.09 2.23 3my0A1 GLU 242 HB3 -0.04 0.07 0.02 -0.04 1.99 2.01 3my0A1 GLU 242 HG2 0.32 0.07 -0.05 -0.04 2.34 2.64 3my0A1 GLU 242 HG3 -0.08 -0.05 -0.00 -0.04 2.34 2.17 3my0A1 THR 243 H -0.52 0.55 -0.22 -0.55 8.28 7.54 3my0A1 THR 243 HA -0.34 -0.01 0.45 -0.75 4.39 3.74 3my0A1 THR 243 HB -0.92 0.10 0.16 -0.04 4.32 3.62 3my0A1 THR 243 HG23 -0.38 -0.02 -0.11 -0.04 1.22 0.66 3my0A1 GLU 244 H -0.54 0.69 -0.09 -0.55 8.60 8.11 3my0A1 GLU 244 HA -0.35 0.00 0.34 -0.75 4.29 3.53 3my0A1 GLU 244 HB2 -0.39 0.10 0.15 -0.04 2.09 1.90 3my0A1 GLU 244 HB3 -0.29 -0.03 -0.05 -0.04 1.99 1.58 3my0A1 GLU 244 HG2 -1.19 0.06 -0.06 -0.04 2.34 1.11 3my0A1 GLU 244 HG3 -0.50 -0.04 -0.03 -0.04 2.34 1.73 3my0A1 ILE 245 H -0.30 0.58 -0.11 -0.55 8.25 7.87 3my0A1 ILE 245 HA -0.21 0.00 0.25 -0.75 4.18 3.47 3my0A1 ILE 245 HB -0.37 0.03 0.11 -0.04 1.89 1.62 3my0A1 ILE 245 HG12 -0.19 -0.05 -0.04 -0.04 1.49 1.16 3my0A1 ILE 245 HG13 -0.22 0.16 0.06 -0.04 1.21 1.17 3my0A1 ILE 245 HG23 -0.32 -0.01 -0.19 -0.04 0.93 0.37 3my0A1 ILE 245 HD13 -0.19 0.01 -0.09 -0.04 0.88 0.57 3my0A1 TYR 246 H -0.32 0.47 -0.19 -0.55 8.29 7.70 3my0A1 TYR 246 HA -0.32 0.07 0.46 -0.75 4.56 4.02 3my0A1 TYR 246 HB2 -0.89 0.17 0.14 -0.04 3.06 2.43 3my0A1 TYR 246 HB3 -1.88 -0.05 -0.06 -0.04 2.98 0.95 3my0A1 TYR 246 HD2 -0.22 0.06 -0.00 -0.04 7.15 6.95 3my0A1 TYR 246 HE2 0.04 -0.03 -0.04 -0.04 6.85 6.78 3my0A1 ASN 247 H -0.28 0.44 -0.26 -0.55 8.53 7.88 3my0A1 ASN 247 HA -0.09 0.07 0.71 -0.75 4.76 4.70 3my0A1 ASN 247 HB2 -0.17 0.15 0.11 -0.04 2.88 2.93 3my0A1 ASN 247 HB3 -0.07 -0.08 0.04 -0.04 2.79 2.64 3my0A1 ASN 247 HD21 -0.01 -0.13 -0.01 -0.04 7.03 6.83 3my0A1 ASN 247 HD22 -0.16 0.04 -0.07 -0.04 7.74 7.51 3my0A1 THR 248 H -0.15 0.21 -0.32 -0.55 8.28 7.48 3my0A1 THR 248 HA -0.07 0.09 0.66 -0.75 4.39 4.32 3my0A1 THR 248 HB -0.14 0.16 0.04 -0.04 4.32 4.35 3my0A1 THR 248 HG23 -0.08 -0.04 -0.17 -0.04 1.22 0.89 3my0A1 VAL 249 H -0.10 0.50 0.12 -0.55 8.24 8.20 3my0A1 VAL 249 HA -0.06 0.10 0.83 -0.75 4.13 4.25 3my0A1 VAL 249 HB -0.12 0.08 0.09 -0.04 2.12 2.13 3my0A1 VAL 249 HG13 -0.08 0.00 -0.14 -0.04 0.97 0.71 3my0A1 VAL 249 HG23 -0.12 -0.03 -0.09 -0.04 0.95 0.68 3my0A1 LEU 250 H -0.02 0.22 0.14 -0.55 8.37 8.17 3my0A1 LEU 250 HA 0.03 -0.01 0.66 -0.75 4.35 4.29 3my0A1 LEU 250 HB2 0.01 0.30 0.22 -0.04 1.64 2.13 3my0A1 LEU 250 HB3 0.04 -0.05 0.07 -0.04 1.64 1.66 3my0A1 LEU 250 HG 0.01 -0.00 0.02 -0.04 1.64 1.62 3my0A1 LEU 250 HD13 0.02 0.01 0.07 -0.04 0.93 0.98 3my0A1 LEU 250 HD23 0.03 -0.02 -0.01 -0.04 0.89 0.85 3my0A1 LEU 251 H 0.08 0.12 0.21 -0.55 8.37 8.23 3my0A1 LEU 251 HA 0.15 0.25 0.62 -0.75 4.35 4.61 3my0A1 LEU 251 HB2 -0.00 0.09 -0.19 -0.04 1.64 1.50 3my0A1 LEU 251 HB3 0.11 -0.04 -0.09 -0.04 1.64 1.58 3my0A1 LEU 251 HG 0.12 -0.06 -0.05 -0.04 1.64 1.61 3my0A1 LEU 251 HD13 -0.04 0.02 -0.10 -0.04 0.93 0.76 3my0A1 LEU 251 HD23 -0.15 -0.02 -0.12 -0.04 0.89 0.56 3my0A1 ARG 252 H 0.12 -0.00 0.06 -0.55 8.46 8.09 3my0A1 ARG 252 HA 0.14 0.00 0.32 -0.75 4.34 4.06 3my0A1 ARG 252 HB2 0.10 0.00 0.13 -0.04 1.90 2.10 3my0A1 ARG 252 HB3 0.08 0.01 0.00 -0.04 1.80 1.86 3my0A1 ARG 252 HG2 0.11 -0.01 0.05 -0.04 1.67 1.77 3my0A1 ARG 252 HG3 0.10 0.01 0.03 -0.04 1.67 1.76 3my0A1 ARG 252 HD2 0.08 -0.02 -0.07 -0.04 3.22 3.17 3my0A1 ARG 252 HD3 0.06 0.00 -0.08 -0.04 3.22 3.16 3my0A1 HIS 253 H 0.13 0.28 0.17 -0.55 8.41 8.44 3my0A1 HIS 253 HA -0.10 0.04 0.53 -0.75 4.63 4.35 3my0A1 HIS 253 HB2 -0.48 0.35 -0.30 -0.04 3.26 2.79 3my0A1 HIS 253 HB3 -0.13 -0.05 -0.08 -0.04 3.20 2.89 3my0A1 HIS 253 HD2 -0.56 0.11 0.03 -0.04 6.97 6.50 3my0A1 HIS 253 HE1 -0.05 -0.00 -0.13 -0.04 7.75 7.52 3my0A1 ASP 254 H -0.50 0.19 0.12 -0.55 8.40 7.66 3my0A1 ASP 254 HA -0.02 0.05 0.38 -0.75 4.63 4.28 3my0A1 ASP 254 HB2 -0.28 -0.01 0.11 -0.04 2.71 2.49 3my0A1 ASP 254 HB3 -0.08 0.03 -0.02 -0.04 2.70 2.59 3my0A1 ASN 255 H 0.43 0.05 -0.39 -0.55 8.53 8.06 3my0A1 ASN 255 HA 0.08 0.31 0.77 -0.75 4.76 5.17 3my0A1 ASN 255 HB2 0.27 -0.02 0.00 -0.04 2.88 3.10 3my0A1 ASN 255 HB3 0.12 0.00 0.21 -0.04 2.79 3.09 3my0A1 ASN 255 HD21 0.02 -0.11 -0.04 -0.04 7.03 6.85 3my0A1 ASN 255 HD22 0.04 0.69 0.07 -0.04 7.74 8.49 3my0A1 ILE 256 H 0.17 0.63 -0.34 -0.55 8.25 8.16 3my0A1 ILE 256 HA 0.15 0.06 0.71 -0.75 4.18 4.34 3my0A1 ILE 256 HB 0.18 0.02 0.00 -0.04 1.89 2.05 3my0A1 ILE 256 HG12 0.14 -0.03 0.06 -0.04 1.49 1.61 3my0A1 ILE 256 HG13 0.10 -0.08 -0.41 -0.04 1.21 0.78 3my0A1 ILE 256 HG23 0.19 0.03 -0.16 -0.04 0.93 0.95 3my0A1 ILE 256 HD13 0.23 0.03 -0.09 -0.04 0.88 1.01 3my0A1 LEU 257 H 0.18 0.77 0.09 -0.55 8.37 8.86 3my0A1 LEU 257 HA 0.20 -0.05 0.26 -0.75 4.35 4.02 3my0A1 LEU 257 HB2 0.16 0.01 -0.11 -0.04 1.64 1.66 3my0A1 LEU 257 HB3 0.22 -0.05 0.10 -0.04 1.64 1.87 3my0A1 LEU 257 HG 0.07 0.14 -0.22 -0.04 1.64 1.59 3my0A1 LEU 257 HD13 0.20 0.02 -0.05 -0.04 0.93 1.06 3my0A1 LEU 257 HD23 0.11 -0.03 -0.05 -0.04 0.89 0.88 3my0A1 GLY 258 H 0.11 0.04 0.20 -0.55 8.43 8.22 3my0A1 GLY 258 HA2 -0.04 0.10 0.48 -0.51 4.01 4.04 3my0A1 GLY 258 HA3 -0.53 -0.01 0.35 -0.51 4.01 3.31 3my0A1 PHE 259 H -0.04 0.19 0.22 -0.55 8.34 8.16 3my0A1 PHE 259 HA -0.45 0.09 0.79 -0.75 4.62 4.30 3my0A1 PHE 259 HB2 -1.43 0.03 0.05 -0.04 3.15 1.76 3my0A1 PHE 259 HB3 -0.29 0.03 0.14 -0.04 3.06 2.90 3my0A1 PHE 259 HD2 -0.40 0.00 -0.10 -0.04 7.28 6.74 3my0A1 PHE 259 HE2 -0.08 0.01 -0.19 -0.04 7.38 7.07 3my0A1 PHE 259 HZ -0.07 -0.07 -0.22 -0.04 7.32 6.91 3my0A1 ILE 260 H -0.76 0.49 0.39 -0.55 8.25 7.81 3my0A1 ILE 260 HA -0.32 0.20 0.96 -0.75 4.18 4.27 3my0A1 ILE 260 HB -0.39 0.03 -0.17 -0.04 1.89 1.32 3my0A1 ILE 260 HG12 0.04 0.06 -0.19 -0.04 1.49 1.36 3my0A1 ILE 260 HG13 -0.18 -0.11 -0.44 -0.04 1.21 0.44 3my0A1 ILE 260 HG23 -0.56 -0.01 -0.20 -0.04 0.93 0.12 3my0A1 ILE 260 HD13 0.20 0.01 -0.26 -0.04 0.88 0.79 3my0A1 ALA 261 H -0.84 0.49 0.37 -0.55 8.40 7.87 3my0A1 ALA 261 HA -0.50 0.14 0.59 -0.75 4.34 3.82 3my0A1 ALA 261 HB3 -0.26 0.04 -0.09 -0.04 1.41 1.05 3my0A1 SER 262 H 0.06 0.26 0.19 -0.55 8.46 8.43 3my0A1 SER 262 HA 0.29 0.20 0.79 -0.75 4.49 5.01 3my0A1 SER 262 HB2 0.31 0.03 0.03 -0.04 3.95 4.28 3my0A1 SER 262 HB3 0.18 -0.02 0.10 -0.04 3.93 4.15 3my0A1 ASP 263 H 0.47 0.56 0.29 -0.55 8.40 9.18 3my0A1 ASP 263 HA 0.17 0.15 0.92 -0.75 4.63 5.12 3my0A1 MET 264 H 0.06 0.20 0.09 -0.55 8.47 8.27 3my0A1 MET 264 HA -0.22 0.20 0.94 -0.75 4.52 4.68 3my0A1 MET 264 HB2 0.01 -0.04 0.10 -0.04 2.15 2.18 3my0A1 MET 264 HB3 -0.03 -0.01 0.24 -0.04 2.03 2.19 3my0A1 MET 264 HG2 -0.15 0.10 -0.05 -0.04 2.63 2.49 3my0A1 MET 264 HG3 -0.29 -0.02 0.01 -0.04 2.56 2.22 3my0A1 MET 264 HE3 -0.05 -0.01 -0.02 -0.04 2.10 1.98 3my0A1 THR 265 H -0.42 0.24 -0.11 -0.55 8.28 7.44 3my0A1 THR 265 HA -0.29 0.18 0.50 -0.75 4.39 4.04 3my0A1 THR 265 HB -0.63 0.05 -0.01 -0.04 4.32 3.70 3my0A1 THR 265 HG23 -0.62 -0.00 -0.18 -0.04 1.22 0.37 3my0A1 SER 270 HA -0.03 -0.07 0.51 -0.75 4.49 4.15 3my0A1 SER 270 HB2 -0.04 -0.00 -0.23 -0.04 3.95 3.63 3my0A1 SER 270 HB3 -0.03 -0.02 0.06 -0.04 3.93 3.91 3my0A1 THR 271 H -0.03 0.28 -0.34 -0.55 8.28 7.64 3my0A1 THR 271 HA -0.08 0.09 0.54 -0.75 4.39 4.18 3my0A1 THR 271 HB -0.05 0.00 0.10 -0.04 4.32 4.33 3my0A1 THR 271 HG23 -0.10 -0.04 -0.20 -0.04 1.22 0.83 3my0A1 GLN 272 H -0.15 0.32 0.04 -0.55 8.47 8.14 3my0A1 GLN 272 HA -0.03 0.10 0.78 -0.75 4.36 4.45 3my0A1 GLN 272 HB2 -0.05 -0.04 -0.36 -0.04 2.15 1.66 3my0A1 GLN 272 HB3 -0.01 -0.05 -0.15 -0.04 2.02 1.77 3my0A1 GLN 272 HG2 0.17 -0.00 0.00 -0.04 2.40 2.53 3my0A1 GLN 272 HG3 0.05 0.21 0.01 -0.04 2.39 2.61 3my0A1 GLN 272 HE21 0.04 0.00 -0.06 -0.04 6.97 6.91 3my0A1 GLN 272 HE22 0.01 -0.02 -0.17 -0.04 7.69 7.46 3my0A1 LEU 273 H -0.02 0.24 0.18 -0.55 8.37 8.22 3my0A1 LEU 273 HA -0.47 0.23 0.90 -0.75 4.35 4.26 3my0A1 LEU 273 HB2 -0.46 -0.07 0.16 -0.04 1.64 1.23 3my0A1 LEU 273 HB3 -2.37 0.06 0.04 -0.04 1.64 -0.67 3my0A1 LEU 273 HG -0.73 -0.01 0.00 -0.04 1.64 0.86 3my0A1 LEU 273 HD13 -0.92 0.01 -0.12 -0.04 0.93 -0.14 3my0A1 LEU 273 HD23 -0.17 -0.03 -0.08 -0.04 0.89 0.57 3my0A1 TRP 274 H 0.26 0.71 0.44 -0.55 7.97 8.83 3my0A1 TRP 274 HA 0.22 0.31 1.06 -0.75 4.62 5.46 3my0A1 TRP 274 HB2 0.07 -0.05 0.09 -0.04 3.23 3.31 3my0A1 TRP 274 HB3 0.07 0.01 -0.16 -0.04 3.23 3.11 3my0A1 TRP 274 HD1 -0.01 -0.03 -0.78 -0.04 7.22 6.36 3my0A1 TRP 274 HE1 -0.09 -0.00 -0.16 -0.04 10.20 9.91 3my0A1 TRP 274 HE3 -0.07 -0.05 -0.12 -0.04 7.59 7.31 3my0A1 TRP 274 HZ2 -0.18 -0.01 -0.08 -0.04 7.44 7.13 3my0A1 TRP 274 HZ3 -0.11 0.15 -0.05 -0.04 7.13 7.08 3my0A1 TRP 274 HH2 -0.15 0.06 -0.07 -0.04 7.19 7.00 3my0A1 LEU 275 H 0.41 0.60 0.30 -0.55 8.37 9.13 3my0A1 LEU 275 HA 0.35 0.20 0.92 -0.75 4.35 5.07 3my0A1 LEU 275 HB2 0.61 0.00 0.06 -0.04 1.64 2.27 3my0A1 LEU 275 HB3 0.49 -0.06 0.22 -0.04 1.64 2.25 3my0A1 LEU 275 HG 0.19 0.09 -0.23 -0.04 1.64 1.65 3my0A1 LEU 275 HD13 0.32 0.02 -0.02 -0.04 0.93 1.21 3my0A1 LEU 275 HD23 0.32 -0.03 -0.06 -0.04 0.89 1.08 3my0A1 ILE 276 H -0.00 0.70 0.27 -0.55 8.25 8.66 3my0A1 ILE 276 HA -0.05 0.35 1.10 -0.75 4.18 4.82 3my0A1 ILE 276 HB -0.24 -0.11 0.07 -0.04 1.89 1.57 3my0A1 ILE 276 HG12 -0.05 0.05 -0.16 -0.04 1.49 1.29 3my0A1 ILE 276 HG13 0.10 -0.13 -0.39 -0.04 1.21 0.74 3my0A1 ILE 276 HG23 -0.26 0.02 -0.16 -0.04 0.93 0.49 3my0A1 ILE 276 HD13 0.06 0.01 -0.26 -0.04 0.88 0.64 3my0A1 THR 277 H -0.05 0.68 0.39 -0.55 8.28 8.76 3my0A1 THR 277 HA -0.20 0.04 0.95 -0.75 4.39 4.42 3my0A1 THR 277 HB -0.06 0.26 0.20 -0.04 4.32 4.68 3my0A1 THR 277 HG23 -0.00 -0.04 -0.29 -0.04 1.22 0.85 3my0A1 HIS 278 H -0.19 0.42 0.18 -0.55 8.41 8.27 3my0A1 HIS 278 HA -0.01 0.11 0.63 -0.75 4.63 4.62 3my0A1 HIS 278 HB2 -0.06 -0.08 0.10 -0.04 3.26 3.18 3my0A1 HIS 278 HB3 -0.20 0.06 0.07 -0.04 3.20 3.08 3my0A1 HIS 278 HD2 0.07 0.02 -0.08 -0.04 6.97 6.93 3my0A1 HIS 278 HE1 0.07 0.02 0.02 -0.04 7.75 7.81 3my0A1 TYR 279 H 0.05 0.31 0.22 -0.55 8.29 8.32 3my0A1 TYR 279 HA -0.11 0.13 0.80 -0.75 4.56 4.63 3my0A1 TYR 279 HB2 -0.02 -0.11 -0.55 -0.04 3.06 2.34 3my0A1 TYR 279 HB3 -0.04 0.08 -0.18 -0.04 2.98 2.80 3my0A1 TYR 279 HD2 -0.01 -0.01 -0.17 -0.04 7.15 6.92 3my0A1 TYR 279 HE2 0.01 -0.01 -0.12 -0.04 6.85 6.69 3my0A1 HIS 280 H -0.54 0.22 0.02 -0.55 8.41 7.56 3my0A1 HIS 280 HA -0.23 0.11 0.88 -0.75 4.63 4.64 3my0A1 HIS 280 HB2 -0.17 -0.01 0.02 -0.04 3.26 3.06 3my0A1 HIS 280 HB3 -0.18 0.21 -0.05 -0.04 3.20 3.14 3my0A1 HIS 280 HD2 -0.08 -0.07 0.03 -0.04 6.97 6.80 3my0A1 HIS 280 HE1 0.09 -0.02 -0.14 -0.04 7.75 7.64 3my0A1 GLU 281 H -0.14 0.17 0.10 -0.55 8.60 8.18 3my0A1 GLU 281 HA -0.18 0.06 0.16 -0.75 4.29 3.57 3my0A1 GLU 281 HB2 0.01 -0.02 0.10 -0.04 2.09 2.13 3my0A1 GLU 281 HB3 0.14 0.07 -0.04 -0.04 1.99 2.11 3my0A1 GLU 281 HG2 0.28 0.01 0.00 -0.04 2.34 2.58 3my0A1 GLU 281 HG3 0.10 -0.02 0.04 -0.04 2.34 2.42 3my0A1 HIS 282 H -0.06 0.09 -0.16 -0.55 8.41 7.73 3my0A1 HIS 282 HA 0.06 0.06 0.40 -0.75 4.63 4.40 3my0A1 HIS 282 HB2 -0.09 0.21 -0.02 -0.04 3.26 3.33 3my0A1 HIS 282 HB3 0.14 -0.02 0.01 -0.04 3.20 3.29 3my0A1 HIS 282 HD2 -0.34 -0.00 -0.10 -0.04 6.97 6.48 3my0A1 HIS 282 HE1 0.07 -0.01 -0.03 -0.04 7.75 7.74 3my0A1 GLY 283 H -0.03 0.33 -0.42 -0.55 8.43 7.76 3my0A1 GLY 283 HA2 -0.03 0.02 0.30 -0.51 4.01 3.79 3my0A1 GLY 283 HA3 0.04 0.06 0.54 -0.51 4.01 4.13 3my0A1 SER 284 H 0.04 0.07 0.20 -0.55 8.46 8.22 3my0A1 SER 284 HA 0.00 0.16 0.61 -0.75 4.49 4.51 3my0A1 SER 284 HB2 0.03 0.10 0.33 -0.04 3.95 4.36 3my0A1 SER 284 HB3 -0.00 0.14 0.16 -0.04 3.93 4.18 3my0A1 LEU 285 H 0.00 0.88 0.37 -0.55 8.37 9.08 3my0A1 LEU 285 HA 0.07 0.06 0.44 -0.75 4.35 4.18 3my0A1 LEU 285 HB2 -0.01 0.03 0.02 -0.04 1.64 1.65 3my0A1 LEU 285 HB3 0.03 0.02 0.17 -0.04 1.64 1.81 3my0A1 LEU 285 HG 0.08 0.01 -0.15 -0.04 1.64 1.54 3my0A1 LEU 285 HD13 0.07 -0.00 -0.06 -0.04 0.93 0.90 3my0A1 LEU 285 HD23 0.01 -0.01 -0.08 -0.04 0.89 0.77 3my0A1 TYR 286 H 0.14 0.25 -0.22 -0.55 8.29 7.92 3my0A1 TYR 286 HA -0.13 0.12 0.38 -0.75 4.56 4.18 3my0A1 TYR 286 HB2 -0.01 -0.12 -0.17 -0.04 3.06 2.72 3my0A1 TYR 286 HB3 -0.04 -0.06 -0.02 -0.04 2.98 2.82 3my0A1 TYR 286 HD2 0.04 -0.03 -0.14 -0.04 7.15 6.97 3my0A1 TYR 286 HE2 0.13 0.03 -0.06 -0.04 6.85 6.91 3my0A1 ASP 287 H 0.13 -0.00 -0.28 -0.55 8.40 7.70 3my0A1 ASP 287 HA -0.07 0.05 0.42 -0.75 4.63 4.28 3my0A1 ASP 287 HB2 0.08 0.18 0.17 -0.04 2.71 3.09 3my0A1 ASP 287 HB3 0.04 0.09 0.05 -0.04 2.70 2.84 3my0A1 PHE 288 H 0.14 0.49 -0.18 -0.55 8.34 8.25 3my0A1 PHE 288 HA -0.11 0.03 0.38 -0.75 4.62 4.17 3my0A1 PHE 288 HB2 -0.01 0.10 0.00 -0.04 3.15 3.20 3my0A1 PHE 288 HB3 -0.04 0.00 0.09 -0.04 3.06 3.07 3my0A1 PHE 288 HD2 -0.11 0.03 -0.10 -0.04 7.28 7.06 3my0A1 PHE 288 HE2 -0.18 -0.02 -0.09 -0.04 7.38 7.06 3my0A1 PHE 288 HZ -0.01 -0.02 -0.05 -0.04 7.32 7.19 3my0A1 LEU 289 H -0.00 0.58 -0.13 -0.55 8.37 8.27 3my0A1 LEU 289 HA -0.15 0.13 0.39 -0.75 4.35 3.96 3my0A1 LEU 289 HB2 -0.18 0.00 0.06 -0.04 1.64 1.48 3my0A1 LEU 289 HB3 0.05 0.03 0.03 -0.04 1.64 1.72 3my0A1 LEU 289 HG 0.13 0.04 0.05 -0.04 1.64 1.82 3my0A1 LEU 289 HD13 0.12 -0.02 -0.22 -0.04 0.93 0.76 3my0A1 LEU 289 HD23 0.08 0.00 -0.07 -0.04 0.89 0.86 3my0A1 GLN 290 H -0.36 0.23 -0.55 -0.55 8.47 7.25 3my0A1 GLN 290 HA -0.35 -0.02 0.46 -0.75 4.36 3.69 3my0A1 GLN 290 HB2 -0.46 0.09 0.19 -0.04 2.15 1.93 3my0A1 GLN 290 HB3 -0.22 0.04 0.12 -0.04 2.02 1.92 3my0A1 GLN 290 HG2 -0.16 -0.07 -0.00 -0.04 2.40 2.13 3my0A1 GLN 290 HG3 -0.18 -0.00 0.03 -0.04 2.39 2.20 3my0A1 GLN 290 HE21 -0.07 -0.03 -0.04 -0.04 6.97 6.79 3my0A1 GLN 290 HE22 -0.07 0.00 0.01 -0.04 7.69 7.59 3my0A1 ARG 291 H -0.23 0.29 -0.07 -0.55 8.46 7.89 3my0A1 ARG 291 HA -0.14 0.05 0.46 -0.75 4.34 3.95 3my0A1 ARG 291 HB2 -0.21 0.10 0.17 -0.04 1.90 1.92 3my0A1 ARG 291 HB3 -0.20 -0.05 -0.11 -0.04 1.80 1.39 3my0A1 ARG 291 HG2 -0.10 -0.04 0.02 -0.04 1.67 1.51 3my0A1 ARG 291 HG3 -0.11 -0.02 0.01 -0.04 1.67 1.51 3my0A1 ARG 291 HD2 -0.07 -0.06 -0.00 -0.04 3.22 3.04 3my0A1 ARG 291 HD3 -0.08 0.02 0.00 -0.04 3.22 3.12 3my0A1 GLN 292 H -0.39 0.57 0.09 -0.55 8.47 8.19 3my0A1 GLN 292 HA -0.27 0.04 0.76 -0.75 4.36 4.14 3my0A1 GLN 292 HB2 -0.89 -0.07 0.07 -0.04 2.15 1.22 3my0A1 GLN 292 HB3 -0.96 0.01 -0.08 -0.04 2.02 0.94 3my0A1 GLN 292 HG2 -0.50 -0.09 -0.01 -0.04 2.40 1.75 3my0A1 GLN 292 HG3 -0.27 0.18 0.14 -0.04 2.39 2.40 3my0A1 GLN 292 HE21 -0.12 -0.05 0.03 -0.04 6.97 6.79 3my0A1 GLN 292 HE22 -0.13 0.01 0.09 -0.04 7.69 7.62 3my0A1 THR 293 H -0.16 0.05 0.20 -0.55 8.28 7.81 3my0A1 THR 293 HA -0.11 0.36 0.87 -0.75 4.39 4.75 3my0A1 THR 293 HB -0.07 0.03 0.05 -0.04 4.32 4.29 3my0A1 THR 293 HG23 -0.09 0.03 -0.10 -0.04 1.22 1.01 3my0A1 LEU 294 H -0.06 0.68 0.32 -0.55 8.37 8.76 3my0A1 LEU 294 HA 0.00 0.12 1.03 -0.75 4.35 4.74 3my0A1 LEU 294 HB2 -0.01 0.00 -0.00 -0.04 1.64 1.59 3my0A1 LEU 294 HB3 0.04 -0.10 -0.07 -0.04 1.64 1.47 3my0A1 LEU 294 HG -0.03 0.16 -0.23 -0.04 1.64 1.50 3my0A1 LEU 294 HD13 0.04 0.02 -0.11 -0.04 0.93 0.83 3my0A1 LEU 294 HD23 0.14 0.01 -0.30 -0.04 0.89 0.70 3my0A1 GLU 295 H 0.02 0.16 0.18 -0.55 8.60 8.40 3my0A1 GLU 295 HA 0.00 0.19 0.73 -0.75 4.29 4.46 3my0A1 GLU 295 HB2 0.02 0.09 0.19 -0.04 2.09 2.34 3my0A1 GLU 295 HB3 0.05 -0.18 0.11 -0.04 1.99 1.93 3my0A1 GLU 295 HG2 0.01 0.10 0.19 -0.04 2.34 2.60 3my0A1 GLU 295 HG3 0.01 0.05 0.09 -0.04 2.34 2.45 3my0A1 PRO 296 HA 0.00 0.12 0.39 -0.51 4.44 4.45 3my0A1 PRO 296 HB2 0.04 -0.03 0.10 -0.04 2.28 2.35 3my0A1 PRO 296 HB3 0.01 0.03 0.07 -0.04 2.02 2.09 3my0A1 PRO 296 HG2 0.01 0.00 0.16 -0.04 2.03 2.16 3my0A1 PRO 296 HG3 -0.00 0.21 0.16 -0.04 2.03 2.35 3my0A1 PRO 296 HD2 0.02 0.03 0.29 -0.04 3.68 3.97 3my0A1 PRO 296 HD3 -0.00 0.32 0.36 -0.04 3.65 4.30 3my0A1 HIS 297 H 0.13 0.12 -0.16 -0.55 8.41 7.95 3my0A1 HIS 297 HA 0.00 0.10 0.42 -0.75 4.63 4.40 3my0A1 HIS 297 HB2 0.00 -0.01 0.11 -0.04 3.26 3.32 3my0A1 HIS 297 HB3 0.01 0.02 -0.00 -0.04 3.20 3.18 3my0A1 HIS 297 HD2 0.01 0.01 -0.08 -0.04 6.97 6.86 3my0A1 HIS 297 HE1 0.00 0.02 0.02 -0.04 7.75 7.75 3my0A1 LEU 298 H 0.10 0.16 -0.26 -0.55 8.37 7.83 3my0A1 LEU 298 HA 0.07 0.09 0.47 -0.75 4.35 4.23 3my0A1 LEU 298 HB2 0.09 -0.04 0.11 -0.04 1.64 1.77 3my0A1 LEU 298 HB3 0.07 0.07 0.17 -0.04 1.64 1.91 3my0A1 LEU 298 HG 0.15 0.04 -0.17 -0.04 1.64 1.62 3my0A1 LEU 298 HD13 0.08 -0.03 0.08 -0.04 0.93 1.01 3my0A1 LEU 298 HD23 0.21 0.01 0.02 -0.04 0.89 1.09 3my0A1 ALA 299 H 0.03 0.50 -0.11 -0.55 8.40 8.27 3my0A1 ALA 299 HA 0.02 0.04 0.40 -0.75 4.34 4.04 3my0A1 ALA 299 HB3 -0.01 0.04 -0.00 -0.04 1.41 1.40 3my0A1 LEU 300 H -0.03 0.50 -0.23 -0.55 8.37 8.06 3my0A1 LEU 300 HA -0.02 0.02 0.44 -0.75 4.35 4.03 3my0A1 ARG 301 H -0.04 0.37 -0.17 -0.55 8.46 8.07 3my0A1 ARG 301 HA -0.03 0.01 0.47 -0.75 4.34 4.03 3my0A1 ARG 301 HB2 -0.02 0.07 0.20 -0.04 1.90 2.11 3my0A1 ARG 301 HB3 0.01 0.11 0.25 -0.04 1.80 2.13 3my0A1 ARG 301 HG2 -0.01 0.02 -0.02 -0.04 1.67 1.62 3my0A1 ARG 301 HG3 0.00 -0.07 0.05 -0.04 1.67 1.61 3my0A1 ARG 301 HD2 0.07 -0.10 0.00 -0.04 3.22 3.15 3my0A1 ARG 301 HD3 0.03 0.03 0.06 -0.04 3.22 3.29 3my0A1 LEU 302 H 0.00 0.62 -0.04 -0.55 8.37 8.40 3my0A1 LEU 302 HA -0.02 -0.05 0.48 -0.75 4.35 4.02 3my0A1 LEU 302 HB2 0.02 0.13 0.09 -0.04 1.64 1.84 3my0A1 LEU 302 HB3 -0.00 -0.09 -0.05 -0.04 1.64 1.46 3my0A1 LEU 302 HG -0.00 0.11 0.05 -0.04 1.64 1.75 3my0A1 LEU 302 HD13 0.14 -0.00 -0.12 -0.04 0.93 0.91 3my0A1 LEU 302 HD23 -0.18 -0.04 -0.17 -0.04 0.89 0.47 3my0A1 ALA 303 H 0.01 0.53 -0.19 -0.55 8.40 8.20 3my0A1 ALA 303 HA 0.04 -0.02 0.35 -0.75 4.34 3.96 3my0A1 ALA 303 HB3 0.03 0.02 0.08 -0.04 1.41 1.50 3my0A1 VAL 304 H 0.02 0.75 -0.13 -0.55 8.24 8.33 3my0A1 VAL 304 HA 0.06 0.01 0.36 -0.75 4.13 3.80 3my0A1 VAL 304 HB 0.00 0.09 0.05 -0.04 2.12 2.23 3my0A1 VAL 304 HG13 -0.00 0.03 0.05 -0.04 0.97 1.02 3my0A1 VAL 304 HG23 0.01 -0.01 -0.05 -0.04 0.95 0.86 3my0A1 SER 305 H 0.03 0.53 -0.13 -0.55 8.46 8.35 3my0A1 SER 305 HA 0.05 0.02 0.41 -0.75 4.49 4.22 3my0A1 SER 305 HB2 0.02 0.06 0.12 -0.04 3.95 4.11 3my0A1 SER 305 HB3 0.01 0.08 0.19 -0.04 3.93 4.17 3my0A1 ALA 306 H 0.10 0.63 -0.09 -0.55 8.40 8.49 3my0A1 ALA 306 HA 0.17 -0.01 0.48 -0.75 4.34 4.22 3my0A1 ALA 306 HB3 0.24 0.03 0.07 -0.04 1.41 1.71 3my0A1 ALA 307 H 0.23 0.58 -0.22 -0.55 8.40 8.44 3my0A1 ALA 307 HA -0.15 -0.07 0.38 -0.75 4.34 3.75 3my0A1 ALA 307 HB3 0.01 0.05 0.06 -0.04 1.41 1.49 3my0A1 CYS 308 H 0.06 0.41 -0.29 -0.55 8.50 8.13 3my0A1 CYS 308 HA 0.01 -0.00 0.57 -0.75 4.58 4.40 3my0A1 CYS 308 HB2 0.09 0.14 0.21 -0.04 2.97 3.38 3my0A1 CYS 308 HB3 0.16 -0.07 0.01 -0.04 2.97 3.03 3my0A1 GLY 309 H 0.08 0.55 -0.01 -0.55 8.43 8.50 3my0A1 GLY 309 HA2 -0.04 -0.02 0.41 -0.51 4.01 3.86 3my0A1 GLY 309 HA3 0.09 0.13 0.41 -0.51 4.01 4.13 3my0A1 LEU 310 H -0.01 0.54 -0.05 -0.55 8.37 8.29 3my0A1 LEU 310 HA -0.11 0.03 0.39 -0.75 4.35 3.90 3my0A1 LEU 310 HB2 -0.23 0.06 0.08 -0.04 1.64 1.51 3my0A1 LEU 310 HB3 -0.41 0.04 0.06 -0.04 1.64 1.29 3my0A1 LEU 310 HG -0.91 -0.05 -0.04 -0.04 1.64 0.59 3my0A1 LEU 310 HD13 -0.22 -0.02 0.05 -0.04 0.93 0.70 3my0A1 LEU 310 HD23 -0.60 -0.01 -0.10 -0.04 0.89 0.14 3my0A1 ALA 311 H -0.15 0.59 -0.19 -0.55 8.40 8.10 3my0A1 ALA 311 HA -0.15 -0.15 0.44 -0.75 4.34 3.73 3my0A1 ALA 311 HB3 -0.07 0.04 0.01 -0.04 1.41 1.35 3my0A1 HIS 312 H -0.03 0.50 -0.25 -0.55 8.41 8.08 3my0A1 HIS 312 HA -0.11 0.01 0.39 -0.75 4.63 4.16 3my0A1 HIS 312 HB2 -0.48 -0.03 0.10 -0.04 3.26 2.81 3my0A1 HIS 312 HB3 -0.36 0.14 0.13 -0.04 3.20 3.07 3my0A1 HIS 312 HD2 -0.05 -0.08 0.01 -0.04 6.97 6.80 3my0A1 HIS 312 HE1 0.02 0.17 -0.11 -0.04 7.75 7.78 3my0A1 LEU 313 H -0.03 0.38 -0.11 -0.55 8.37 8.06 3my0A1 LEU 313 HA -0.10 0.06 0.52 -0.75 4.35 4.08 3my0A1 LEU 313 HB2 0.03 0.04 0.22 -0.04 1.64 1.89 3my0A1 LEU 313 HB3 0.14 0.08 -0.03 -0.04 1.64 1.79 3my0A1 LEU 313 HG 0.08 0.13 0.00 -0.04 1.64 1.82 3my0A1 LEU 313 HD13 0.21 -0.05 -0.11 -0.04 0.93 0.93 3my0A1 LEU 313 HD23 0.02 -0.00 -0.08 -0.04 0.89 0.79 3my0A1 HIS 314 H 0.06 0.42 -0.08 -0.55 8.41 8.26 3my0A1 HIS 314 HA 0.04 0.08 0.34 -0.75 4.63 4.33 3my0A1 HIS 314 HB2 -0.06 0.04 0.21 -0.04 3.26 3.42 3my0A1 HIS 314 HB3 -0.04 -0.14 0.04 -0.04 3.20 3.02 3my0A1 HIS 314 HD2 -0.02 0.24 0.12 -0.04 6.97 7.26 3my0A1 HIS 314 HE1 -0.08 0.12 0.13 -0.04 7.75 7.88 3my0A1 VAL 315 H -0.02 0.51 -0.17 -0.55 8.24 8.00 3my0A1 VAL 315 HA -0.02 -0.09 0.44 -0.75 4.13 3.71 3my0A1 VAL 315 HB -0.02 -0.07 0.09 -0.04 2.12 2.08 3my0A1 VAL 315 HG13 -0.09 0.03 -0.07 -0.04 0.97 0.80 3my0A1 VAL 315 HG23 -0.06 0.02 -0.04 -0.04 0.95 0.82 3my0A1 GLU 316 H -0.13 -0.00 0.22 -0.55 8.60 8.15 3my0A1 GLU 316 HA -0.24 0.31 0.46 -0.75 4.29 4.06 3my0A1 GLU 316 HB2 -0.19 -0.06 0.20 -0.04 2.09 2.00 3my0A1 GLU 316 HB3 -0.25 -0.09 0.19 -0.04 1.99 1.80 3my0A1 GLU 316 HG2 -1.10 -0.11 -0.28 -0.04 2.34 0.81 3my0A1 GLU 316 HG3 -0.34 0.42 0.03 -0.04 2.34 2.40 3my0A1 ILE 317 H -0.28 0.49 0.27 -0.55 8.25 8.18 3my0A1 ILE 317 HA -0.43 0.10 0.96 -0.75 4.18 4.05 3my0A1 ILE 317 HB -0.13 -0.01 0.23 -0.04 1.89 1.94 3my0A1 ILE 317 HG12 -0.10 -0.07 -0.00 -0.04 1.49 1.28 3my0A1 ILE 317 HG13 -0.16 0.13 -0.18 -0.04 1.21 0.96 3my0A1 ILE 317 HG23 -0.05 0.02 -0.13 -0.04 0.93 0.73 3my0A1 ILE 317 HD13 0.03 0.01 -0.01 -0.04 0.88 0.87 3my0A1 PHE 318 H -0.43 0.12 0.10 -0.55 8.34 7.58 3my0A1 PHE 318 HA -0.03 0.11 0.60 -0.75 4.62 4.55 3my0A1 PHE 318 HB2 -0.01 0.01 0.02 -0.04 3.15 3.13 3my0A1 PHE 318 HB3 -0.03 -0.06 0.11 -0.04 3.06 3.04 3my0A1 PHE 318 HD2 -0.03 -0.01 0.01 -0.04 7.28 7.21 3my0A1 PHE 318 HE2 -0.04 -0.05 0.02 -0.04 7.38 7.28 3my0A1 PHE 318 HZ -0.02 -0.01 0.02 -0.04 7.32 7.27 3my0A1 GLY 319 H 0.13 0.07 0.11 -0.55 8.43 8.19 3my0A1 GLY 319 HA2 0.05 -0.02 0.37 -0.51 4.01 3.90 3my0A1 GLY 319 HA3 0.06 0.18 0.62 -0.51 4.01 4.36 3my0A1 THR 320 H 0.03 0.11 0.14 -0.55 8.28 8.01 3my0A1 THR 320 HA 0.01 0.06 0.44 -0.75 4.39 4.15 3my0A1 THR 320 HB 0.02 0.00 0.05 -0.04 4.32 4.35 3my0A1 THR 320 HG23 0.01 0.02 0.01 -0.04 1.22 1.22 3my0A1 GLN 321 H 0.02 0.00 -0.38 -0.55 8.47 7.57 3my0A1 GLN 321 HA 0.02 0.21 0.83 -0.75 4.36 4.66 3my0A1 GLN 321 HB2 0.02 -0.06 0.06 -0.04 2.15 2.13 3my0A1 GLN 321 HB3 0.03 0.05 0.21 -0.04 2.02 2.26 3my0A1 GLN 321 HG2 0.02 -0.10 -0.08 -0.04 2.40 2.20 3my0A1 GLN 321 HG3 0.02 -0.02 0.01 -0.04 2.39 2.36 3my0A1 GLN 321 HE21 0.02 0.01 -0.02 -0.04 6.97 6.94 3my0A1 GLN 321 HE22 0.02 -0.07 -0.06 -0.04 7.69 7.54 3my0A1 GLY 322 H 0.00 0.40 -0.41 -0.55 8.43 7.87 3my0A1 GLY 322 HA2 -0.03 0.04 0.42 -0.51 4.01 3.93 3my0A1 GLY 322 HA3 -0.03 0.14 0.09 -0.51 4.01 3.69 3my0A1 LYS 323 H -0.12 0.65 0.40 -0.55 8.42 8.80 3my0A1 LYS 323 HA -0.08 0.00 0.58 -0.75 4.32 4.08 3my0A1 LYS 323 HB2 -0.13 0.13 0.04 -0.04 1.87 1.86 3my0A1 LYS 323 HB3 -0.07 0.15 0.09 -0.04 1.79 1.91 3my0A1 LYS 323 HG2 -0.09 0.16 -0.10 -0.04 1.46 1.39 3my0A1 LYS 323 HG3 -0.12 -0.28 -0.05 -0.04 1.46 0.97 3my0A1 LYS 323 HD2 -0.31 -0.06 0.03 -0.04 1.69 1.31 3my0A1 LYS 323 HD3 -0.23 -0.04 -0.01 -0.04 1.68 1.36 3my0A1 LYS 323 HE2 -0.24 -0.09 -0.04 -0.04 2.99 2.58 3my0A1 LYS 323 HE3 -0.84 -0.07 -0.03 -0.04 2.99 2.01 3my0A1 PRO 324 HA -0.17 -0.03 0.75 -0.51 4.44 4.48 3my0A1 PRO 324 HB2 -0.19 0.07 -0.01 -0.04 2.28 2.10 3my0A1 PRO 324 HB3 -0.15 -0.10 0.02 -0.04 2.02 1.75 3my0A1 PRO 324 HG2 -0.13 0.08 -0.07 -0.04 2.03 1.88 3my0A1 PRO 324 HG3 -0.11 -0.00 -0.01 -0.04 2.03 1.87 3my0A1 PRO 324 HD2 -0.10 0.13 0.19 -0.04 3.68 3.86 3my0A1 PRO 324 HD3 -0.09 0.09 0.13 -0.04 3.65 3.73 3my0A1 ALA 325 H -0.24 0.22 0.34 -0.55 8.40 8.18 3my0A1 ALA 325 HA -0.08 0.28 0.31 -0.75 4.34 4.10 3my0A1 ALA 325 HB3 -0.13 -0.04 0.14 -0.04 1.41 1.34 3my0A1 ILE 326 H 0.07 0.88 0.26 -0.55 8.25 8.92 3my0A1 ILE 326 HA 0.09 0.23 0.99 -0.75 4.18 4.74 3my0A1 ILE 326 HB 0.01 -0.01 0.05 -0.04 1.89 1.90 3my0A1 ILE 326 HG12 -0.09 -0.09 -0.21 -0.04 1.49 1.06 3my0A1 ILE 326 HG13 -0.09 0.16 -0.47 -0.04 1.21 0.78 3my0A1 ILE 326 HG23 -0.03 -0.04 -0.21 -0.04 0.93 0.60 3my0A1 ILE 326 HD13 -0.11 -0.02 -0.08 -0.04 0.88 0.64 3my0A1 ALA 327 H 0.16 0.69 0.29 -0.55 8.40 8.99 3my0A1 ALA 327 HA 0.05 0.11 0.81 -0.75 4.34 4.55 3my0A1 ALA 327 HB3 -0.25 0.00 -0.10 -0.04 1.41 1.02 3my0A1 HIS 328 H 0.27 0.10 0.10 -0.55 8.41 8.33 3my0A1 HIS 328 HA 0.06 0.16 0.28 -0.75 4.63 4.38 3my0A1 HIS 328 HB2 0.18 0.08 0.07 -0.04 3.26 3.56 3my0A1 HIS 328 HB3 0.22 -0.16 0.09 -0.04 3.20 3.31 3my0A1 HIS 328 HD2 0.15 -0.01 -0.11 -0.04 6.97 6.96 3my0A1 HIS 328 HE1 0.02 0.01 -0.00 -0.04 7.75 7.74 3my0A1 ARG 329 H 0.25 0.06 0.01 -0.55 8.46 8.23 3my0A1 ARG 329 HA 0.18 0.01 0.24 -0.75 4.34 4.02 3my0A1 ARG 329 HB2 0.01 0.36 -0.17 -0.04 1.90 2.06 3my0A1 ARG 329 HB3 0.07 -0.05 0.07 -0.04 1.80 1.85 3my0A1 ARG 329 HG2 0.06 -0.09 -0.12 -0.04 1.67 1.48 3my0A1 ARG 329 HG3 -0.10 0.06 -0.45 -0.04 1.67 1.15 3my0A1 ARG 329 HD2 -0.03 -0.08 -0.03 -0.04 3.22 3.04 3my0A1 ARG 329 HD3 -0.89 -0.05 -0.07 -0.04 3.22 2.17 3my0A1 ASP 330 H 0.66 0.11 -0.68 -0.55 8.40 7.94 3my0A1 ASP 330 HA 0.18 0.10 0.37 -0.75 4.63 4.52 3my0A1 ASP 330 HB2 0.15 0.09 -0.19 -0.04 2.71 2.72 3my0A1 ASP 330 HB3 0.24 0.06 0.06 -0.04 2.70 3.01 3my0A1 PHE 331 H 0.28 0.10 -0.05 -0.55 8.34 8.11 3my0A1 PHE 331 HA -0.43 0.12 0.54 -0.75 4.62 4.10 3my0A1 PHE 331 HB2 -0.08 -0.11 0.10 -0.04 3.15 3.02 3my0A1 PHE 331 HB3 0.08 0.07 0.11 -0.04 3.06 3.27 3my0A1 PHE 331 HD2 -0.09 0.01 -0.26 -0.04 7.28 6.89 3my0A1 PHE 331 HE2 -0.02 0.01 -0.07 -0.04 7.38 7.26 3my0A1 PHE 331 HZ 0.11 -0.00 -0.09 -0.04 7.32 7.29 3my0A1 LYS 332 H -0.72 0.32 0.23 -0.55 8.42 7.70 3my0A1 LYS 332 HA -0.56 0.21 0.42 -0.75 4.32 3.64 3my0A1 LYS 332 HB2 -1.17 -0.05 0.10 -0.04 1.87 0.71 3my0A1 LYS 332 HB3 -1.15 0.19 -0.21 -0.04 1.79 0.59 3my0A1 LYS 332 HG2 -0.30 0.20 -0.11 -0.04 1.46 1.21 3my0A1 LYS 332 HG3 -0.28 -0.32 -0.19 -0.04 1.46 0.62 3my0A1 LYS 332 HD2 -0.20 0.01 -0.06 -0.04 1.69 1.41 3my0A1 LYS 332 HD3 -0.19 0.03 -0.12 -0.04 1.68 1.36 3my0A1 LYS 332 HE2 -0.08 0.08 -0.09 -0.04 2.99 2.87 3my0A1 LYS 332 HE3 -0.11 -0.09 -0.10 -0.04 2.99 2.65 3my0A1 SER 333 H -0.03 0.26 0.12 -0.55 8.46 8.26 3my0A1 SER 333 HA -0.11 0.14 0.32 -0.75 4.49 4.08 3my0A1 SER 333 HB2 0.16 -0.06 -0.09 -0.04 3.95 3.91 3my0A1 SER 333 HB3 0.16 0.13 0.04 -0.04 3.93 4.23 3my0A1 ARG 334 H -0.10 0.12 -0.21 -0.55 8.46 7.71 3my0A1 ARG 334 HA -0.02 0.00 0.58 -0.75 4.34 4.15 3my0A1 ARG 334 HB2 -0.14 -0.01 0.04 -0.04 1.90 1.75 3my0A1 ARG 334 HB3 -0.13 0.05 -0.09 -0.04 1.80 1.60 3my0A1 ARG 334 HG2 -0.17 -0.01 0.07 -0.04 1.67 1.53 3my0A1 ARG 334 HG3 -0.44 0.01 0.01 -0.04 1.67 1.21 3my0A1 ARG 334 HD2 -0.10 -0.01 -0.03 -0.04 3.22 3.04 3my0A1 ARG 334 HD3 -0.13 0.02 0.00 -0.04 3.22 3.06 3my0A1 ASN 335 H -0.23 0.35 -0.39 -0.55 8.53 7.71 3my0A1 ASN 335 HA -0.09 0.14 0.73 -0.75 4.76 4.78 3my0A1 ASN 335 HB2 -0.27 -0.03 0.17 -0.04 2.88 2.70 3my0A1 ASN 335 HB3 -0.04 0.16 0.19 -0.04 2.79 3.06 3my0A1 ASN 335 HD21 0.02 -0.12 -0.01 -0.04 7.03 6.87 3my0A1 ASN 335 HD22 0.02 0.61 0.16 -0.04 7.74 8.49 3my0A1 VAL 336 H -0.13 0.29 -0.35 -0.55 8.24 7.49 3my0A1 VAL 336 HA -0.07 0.15 0.73 -0.75 4.13 4.19 3my0A1 VAL 336 HB -0.13 -0.04 0.14 -0.04 2.12 2.05 3my0A1 VAL 336 HG13 -0.03 0.02 -0.17 -0.04 0.97 0.75 3my0A1 VAL 336 HG23 -0.37 0.03 -0.15 -0.04 0.95 0.42 3my0A1 LEU 337 H -0.03 0.58 0.17 -0.55 8.37 8.54 3my0A1 LEU 337 HA -0.03 0.12 0.72 -0.75 4.35 4.40 3my0A1 LEU 337 HB2 -0.03 0.05 -0.02 -0.04 1.64 1.60 3my0A1 LEU 337 HB3 -0.04 0.04 -0.11 -0.04 1.64 1.49 3my0A1 LEU 337 HG 0.01 -0.07 -0.31 -0.04 1.64 1.23 3my0A1 LEU 337 HD13 0.13 0.01 -0.14 -0.04 0.93 0.89 3my0A1 LEU 337 HD23 0.02 -0.01 -0.24 -0.04 0.89 0.63 3my0A1 VAL 338 H -0.09 0.67 0.10 -0.55 8.24 8.37 3my0A1 VAL 338 HA -0.22 0.17 0.78 -0.75 4.13 4.11 3my0A1 VAL 338 HB -0.22 0.04 -0.06 -0.04 2.12 1.84 3my0A1 VAL 338 HG13 -0.61 0.03 -0.21 -0.04 0.97 0.14 3my0A1 VAL 338 HG23 -0.26 -0.01 -0.29 -0.04 0.95 0.35 3my0A1 LYS 339 H -0.26 0.70 0.12 -0.55 8.42 8.43 3my0A1 LYS 339 HA -0.32 0.06 0.52 -0.75 4.32 3.83 3my0A1 LYS 339 HB2 -0.19 0.03 0.04 -0.04 1.87 1.71 3my0A1 LYS 339 HB3 -0.16 -0.14 0.10 -0.04 1.79 1.55 3my0A1 LYS 339 HG2 -0.60 -0.03 -0.06 -0.04 1.46 0.72 3my0A1 LYS 339 HG3 -0.63 -0.05 -0.22 -0.04 1.46 0.51 3my0A1 LYS 339 HD2 -0.17 0.08 -0.24 -0.04 1.69 1.31 3my0A1 LYS 339 HD3 -0.14 0.04 -0.28 -0.04 1.68 1.26 3my0A1 LYS 339 HE2 -0.06 -0.15 -0.03 -0.04 2.99 2.71 3my0A1 LYS 339 HE3 0.00 -0.02 -0.01 -0.04 2.99 2.91 3my0A1 SER 340 H -0.12 0.16 0.17 -0.55 8.46 8.13 3my0A1 SER 340 HA -0.32 0.10 0.45 -0.75 4.49 3.97 3my0A1 SER 340 HB2 -0.06 -0.02 0.13 -0.04 3.95 3.96 3my0A1 SER 340 HB3 -0.06 0.07 0.03 -0.04 3.93 3.92 3my0A1 ASN 341 H -0.09 0.05 -0.19 -0.55 8.53 7.76 3my0A1 ASN 341 HA -0.03 0.19 0.57 -0.75 4.76 4.74 3my0A1 ASN 341 HB2 -0.02 0.06 0.12 -0.04 2.88 3.00 3my0A1 ASN 341 HB3 -0.03 0.00 0.05 -0.04 2.79 2.77 3my0A1 ASN 341 HD21 -0.04 0.04 -0.02 -0.04 7.03 6.96 3my0A1 ASN 341 HD22 -0.03 0.02 -0.00 -0.04 7.74 7.69 3my0A1 LEU 342 H -0.12 0.41 -0.80 -0.55 8.37 7.32 3my0A1 LEU 342 HA -0.18 0.08 0.18 -0.75 4.35 3.68 3my0A1 LEU 342 HB2 0.00 0.10 -0.15 -0.04 1.64 1.55 3my0A1 LEU 342 HB3 -0.03 -0.04 0.11 -0.04 1.64 1.64 3my0A1 LEU 342 HG 0.05 0.04 -0.17 -0.04 1.64 1.52 3my0A1 LEU 342 HD13 0.14 -0.01 -0.03 -0.04 0.93 0.99 3my0A1 LEU 342 HD23 0.09 0.04 -0.02 -0.04 0.89 0.96 3my0A1 GLN 343 H -0.11 -0.06 -0.44 -0.55 8.47 7.31 3my0A1 GLN 343 HA -0.06 0.22 0.74 -0.75 4.36 4.51 3my0A1 GLN 343 HB2 -0.07 -0.09 -0.08 -0.04 2.15 1.88 3my0A1 GLN 343 HB3 -0.03 0.05 0.04 -0.04 2.02 2.03 3my0A1 GLN 343 HG2 -0.03 0.13 -0.15 -0.04 2.40 2.31 3my0A1 GLN 343 HG3 -0.04 -0.01 -0.19 -0.04 2.39 2.11 3my0A1 GLN 343 HE21 -0.01 -0.02 -0.02 -0.04 6.97 6.88 3my0A1 GLN 343 HE22 -0.01 0.05 -0.03 -0.04 7.69 7.66 3my0A1 CYS 344 H -0.03 0.11 0.09 -0.55 8.50 8.12 3my0A1 CYS 344 HA -0.10 0.29 0.73 -0.75 4.58 4.74 3my0A1 CYS 344 HB2 0.03 -0.07 -0.06 -0.04 2.97 2.82 3my0A1 CYS 344 HB3 0.00 -0.01 -0.01 -0.04 2.97 2.91 3my0A1 CYS 345 H -0.07 0.43 0.18 -0.55 8.50 8.49 3my0A1 CYS 345 HA 0.06 0.21 0.12 -0.75 4.58 4.21 3my0A1 CYS 345 HB2 0.08 -0.05 -0.59 -0.04 2.97 2.37 3my0A1 CYS 345 HB3 -0.01 0.22 -0.04 -0.04 2.97 3.09 3my0A1 ILE 346 H 0.12 0.65 0.15 -0.55 8.25 8.62 3my0A1 ILE 346 HA 0.06 0.06 0.52 -0.75 4.18 4.07 3my0A1 ILE 346 HB 0.18 0.01 0.15 -0.04 1.89 2.19 3my0A1 ILE 346 HG12 0.28 -0.04 0.04 -0.04 1.49 1.73 3my0A1 ILE 346 HG13 0.17 0.11 0.18 -0.04 1.21 1.63 3my0A1 ILE 346 HG23 0.23 0.02 -0.02 -0.04 0.93 1.12 3my0A1 ILE 346 HD13 0.24 0.01 -0.13 -0.04 0.88 0.96 3my0A1 ALA 347 H 0.08 0.73 0.36 -0.55 8.40 9.01 3my0A1 ALA 347 HA 0.17 0.15 0.81 -0.75 4.34 4.72 3my0A1 ALA 347 HB3 0.08 -0.03 0.00 -0.04 1.41 1.42 3my0A1 ASP 348 H 0.14 0.11 0.10 -0.55 8.40 8.20 3my0A1 ASP 348 HA 0.10 -0.03 0.37 -0.75 4.63 4.31 3my0A1 ASP 348 HB2 0.03 -0.02 -0.11 -0.04 2.71 2.57 3my0A1 ASP 348 HB3 0.15 0.23 0.06 -0.04 2.70 3.09 3my0A1 LEU 349 H -0.01 0.13 0.05 -0.55 8.37 8.00 3my0A1 LEU 349 HA -0.34 0.23 0.60 -0.75 4.35 4.08 3my0A1 LEU 349 HB2 -0.31 -0.01 0.05 -0.04 1.64 1.33 3my0A1 LEU 349 HB3 -0.27 0.05 0.10 -0.04 1.64 1.48 3my0A1 LEU 349 HG -0.19 0.04 -0.12 -0.04 1.64 1.33 3my0A1 LEU 349 HD13 -0.04 0.00 -0.41 -0.04 0.93 0.44 3my0A1 LEU 349 HD23 -0.48 0.03 -0.10 -0.04 0.89 0.30 3my0A1 GLY 350 H -0.01 0.07 -0.48 -0.55 8.43 7.46 3my0A1 GLY 350 HA2 -0.01 0.11 0.25 -0.51 4.01 3.85 3my0A1 GLY 350 HA3 0.08 -0.04 0.26 -0.51 4.01 3.80 3my0A1 LEU 351 H -0.08 0.11 -0.36 -0.55 8.37 7.49 3my0A1 LEU 351 HA -0.02 0.14 0.80 -0.75 4.35 4.52 3my0A1 LEU 351 HB2 0.00 -0.04 -0.11 -0.04 1.64 1.45 3my0A1 LEU 351 HB3 -0.00 0.03 -0.02 -0.04 1.64 1.61 3my0A1 LEU 351 HG 0.05 -0.13 -0.29 -0.04 1.64 1.24 3my0A1 LEU 351 HD13 0.07 -0.01 -0.43 -0.04 0.93 0.53 3my0A1 LEU 351 HD23 0.03 0.05 -0.12 -0.04 0.89 0.80 3my0A1 ALA 352 H -0.13 0.33 -0.20 -0.55 8.40 7.85 3my0A1 ALA 352 HA -0.10 0.22 0.30 -0.75 4.34 4.01 3my0A1 ALA 352 HB3 -0.15 -0.04 0.05 -0.04 1.41 1.24 3my0A1 VAL 353 H -0.06 0.39 0.32 -0.55 8.24 8.34 3my0A1 VAL 353 HA -0.10 0.28 0.94 -0.75 4.13 4.49 3my0A1 VAL 353 HB -0.14 0.04 0.04 -0.04 2.12 2.01 3my0A1 VAL 353 HG13 -0.36 0.02 -0.11 -0.04 0.97 0.49 3my0A1 VAL 353 HG23 -0.24 -0.03 -0.04 -0.04 0.95 0.60 3my0A1 MET 354 H -0.09 0.49 0.30 -0.55 8.47 8.62 3my0A1 MET 354 HA -0.11 0.40 1.10 -0.75 4.52 5.15 3my0A1 MET 354 HB2 -0.14 -0.07 0.01 -0.04 2.15 1.92 3my0A1 MET 354 HB3 -0.17 0.00 0.05 -0.04 2.03 1.87 3my0A1 MET 354 HG2 -0.08 0.10 -0.22 -0.04 2.63 2.40 3my0A1 MET 354 HG3 -0.09 -0.08 -0.41 -0.04 2.56 1.93 3my0A1 MET 354 HE3 -0.11 -0.01 -0.10 -0.04 2.10 1.84 3my0A1 HIS 355 H -0.40 0.56 0.28 -0.55 8.41 8.31 3my0A1 HIS 355 HA -0.39 0.10 0.80 -0.75 4.63 4.39 3my0A1 HIS 355 HB2 -0.75 0.02 -0.29 -0.04 3.26 2.21 3my0A1 HIS 355 HB3 -1.69 -0.01 -0.07 -0.04 3.20 1.39 3my0A1 HIS 355 HD2 -0.22 0.08 0.06 -0.04 6.97 6.83 3my0A1 HIS 355 HE1 -0.05 -0.06 -0.06 -0.04 7.75 7.53 3my0A1 SER 356 H -0.52 0.32 0.27 -0.55 8.46 7.98 3my0A1 SER 356 HA -0.28 0.13 0.91 -0.75 4.49 4.50 3my0A1 SER 356 HB2 -0.19 0.06 0.18 -0.04 3.95 3.96 3my0A1 SER 356 HB3 -0.13 -0.21 0.14 -0.04 3.93 3.69 3my0A1 GLN 357 H -0.09 0.16 0.14 -0.55 8.47 8.13 3my0A1 GLN 357 HA -0.15 0.14 0.62 -0.75 4.36 4.21 3my0A1 GLY 358 H -0.07 -0.02 -0.09 -0.55 8.43 7.70 3my0A1 GLY 358 HA2 -0.05 0.07 0.35 -0.51 4.01 3.88 3my0A1 GLY 358 HA3 -0.05 -0.00 0.28 -0.51 4.01 3.73 3my0A1 SER 359 H -0.09 0.04 -0.12 -0.55 8.46 7.75 3my0A1 SER 359 HA 0.02 0.16 0.80 -0.75 4.49 4.71 3my0A1 SER 359 HB2 0.02 -0.06 0.12 -0.04 3.95 3.99 3my0A1 SER 359 HB3 0.14 0.04 -0.03 -0.04 3.93 4.03 3my0A1 ASP 360 H 0.06 0.21 0.04 -0.55 8.40 8.15 3my0A1 ASP 360 HA 0.26 0.15 0.74 -0.75 4.63 5.03 3my0A1 ASP 360 HB2 0.09 -0.00 0.19 -0.04 2.71 2.95 3my0A1 ASP 360 HB3 0.12 -0.02 0.14 -0.04 2.70 2.90 3my0A1 TYR 361 H 0.12 0.54 0.04 -0.55 8.29 8.44 3my0A1 TYR 361 HA 0.05 0.08 0.39 -0.75 4.56 4.32 3my0A1 TYR 361 HB2 0.02 0.03 0.10 -0.04 3.06 3.17 3my0A1 TYR 361 HB3 0.02 -0.05 -0.15 -0.04 2.98 2.76 3my0A1 TYR 361 HD2 0.01 -0.01 -0.10 -0.04 7.15 7.01 3my0A1 TYR 361 HE2 -0.01 0.01 -0.07 -0.04 6.85 6.74 3my0A1 LEU 362 H -0.03 0.15 0.08 -0.55 8.37 8.02 3my0A1 LEU 362 HA -0.24 0.13 0.63 -0.75 4.35 4.12 3my0A1 ASP 363 H -0.43 0.48 0.35 -0.55 8.40 8.25 3my0A1 ASP 363 HA -0.16 0.06 0.64 -0.75 4.63 4.41 3my0A1 ASP 363 HB2 -0.16 -0.01 0.08 -0.04 2.71 2.57 3my0A1 ASP 363 HB3 -0.17 -0.04 0.20 -0.04 2.70 2.65 3my0A1 ILE 364 H 0.04 0.27 0.29 -0.55 8.25 8.30 3my0A1 ILE 364 HA -0.06 0.13 0.87 -0.75 4.18 4.36 3my0A1 ILE 364 HB 0.03 -0.01 0.13 -0.04 1.89 2.00 3my0A1 ILE 364 HG12 -0.07 0.00 -0.06 -0.04 1.49 1.32 3my0A1 ILE 364 HG13 -0.06 -0.11 -0.57 -0.04 1.21 0.43 3my0A1 ILE 364 HG23 -0.02 0.11 -0.01 -0.04 0.93 0.98 3my0A1 ILE 364 HD13 0.06 0.03 0.03 -0.04 0.88 0.96 3my0A1 GLY 365 H -0.03 0.20 0.13 -0.55 8.43 8.18 3my0A1 GLY 365 HA2 0.05 0.12 0.65 -0.51 4.01 4.31 3my0A1 GLY 365 HA3 0.03 -0.00 0.40 -0.51 4.01 3.92 3my0A1 ASN 366 H 0.07 0.09 0.14 -0.55 8.53 8.27 3my0A1 ASN 366 HA 0.03 0.28 0.78 -0.75 4.76 5.10 3my0A1 ASN 366 HB2 0.03 -0.05 0.06 -0.04 2.88 2.88 3my0A1 ASN 366 HB3 0.02 0.00 0.14 -0.04 2.79 2.92 3my0A1 ASN 366 HD21 0.03 0.02 -0.02 -0.04 7.03 7.01 3my0A1 ASN 366 HD22 0.01 -0.04 -0.00 -0.04 7.74 7.67 3my0A1 ASN 367 H 0.04 0.04 -0.14 -0.55 8.53 7.93 3my0A1 ASN 367 HA 0.05 -0.01 0.34 -0.75 4.76 4.39 3my0A1 ASN 367 HB2 0.05 0.01 0.08 -0.04 2.88 2.98 3my0A1 ASN 367 HB3 0.04 0.15 0.02 -0.04 2.79 2.96 3my0A1 ASN 367 HD21 0.11 -0.14 -0.12 -0.04 7.03 6.83 3my0A1 ASN 367 HD22 0.07 0.31 -0.12 -0.04 7.74 7.96 3my0A1 PRO 368 HA 0.02 0.16 0.63 -0.51 4.44 4.75 3my0A1 PRO 368 HB2 0.03 -0.02 -0.06 -0.04 2.28 2.19 3my0A1 PRO 368 HB3 0.02 0.03 0.11 -0.04 2.02 2.14 3my0A1 PRO 368 HG2 0.03 0.00 0.10 -0.04 2.03 2.12 3my0A1 PRO 368 HG3 0.02 0.09 0.11 -0.04 2.03 2.21 3my0A1 PRO 368 HD2 0.05 -0.03 0.23 -0.04 3.68 3.89 3my0A1 PRO 368 HD3 0.04 0.15 0.24 -0.04 3.65 4.04 3my0A1 ARG 369 H 0.05 -0.03 -0.11 -0.55 8.46 7.82 3my0A1 ARG 369 HA 0.05 -0.00 0.41 -0.75 4.34 4.04 3my0A1 ARG 369 HB2 0.08 -0.02 0.06 -0.04 1.90 1.99 3my0A1 ARG 369 HB3 0.08 -0.08 0.02 -0.04 1.80 1.77 3my0A1 ARG 369 HG2 0.07 0.01 -0.44 -0.04 1.67 1.27 3my0A1 ARG 369 HG3 0.08 0.16 -0.10 -0.04 1.67 1.78 3my0A1 ARG 369 HD2 0.11 -0.03 -0.06 -0.04 3.22 3.19 3my0A1 ARG 369 HD3 0.11 -0.07 -0.09 -0.04 3.22 3.13 3my0A1 VAL 370 H 0.06 0.07 0.15 -0.55 8.24 7.98 3my0A1 VAL 370 HA 0.06 0.22 0.79 -0.75 4.13 4.46 3my0A1 VAL 370 HB 0.08 -0.05 0.12 -0.04 2.12 2.22 3my0A1 VAL 370 HG13 0.01 0.05 -0.09 -0.04 0.97 0.90 3my0A1 VAL 370 HG23 0.06 0.02 -0.04 -0.04 0.95 0.95 3my0A1 GLY 371 H 0.11 0.10 0.09 -0.55 8.43 8.19 3my0A1 GLY 371 HA2 0.13 0.05 0.46 -0.51 4.01 4.14 3my0A1 GLY 371 HA3 0.15 0.07 0.30 -0.51 4.01 4.02 3my0A1 THR 372 H 0.13 0.08 0.10 -0.55 8.28 8.05 3my0A1 THR 372 HA 0.13 0.06 0.46 -0.75 4.39 4.29 3my0A1 THR 372 HB 0.21 -0.01 0.03 -0.04 4.32 4.51 3my0A1 THR 372 HG23 0.19 -0.04 -0.02 -0.04 1.22 1.32 3my0A1 LYS 373 H 0.14 0.14 0.15 -0.55 8.42 8.30 3my0A1 LYS 373 HA 0.14 0.10 0.20 -0.75 4.32 4.01 3my0A1 LYS 373 HB2 0.09 0.06 0.07 -0.04 1.87 2.05 3my0A1 LYS 373 HB3 0.07 0.02 -0.10 -0.04 1.79 1.74 3my0A1 LYS 373 HG2 0.23 -0.09 -0.01 -0.04 1.46 1.54 3my0A1 LYS 373 HG3 0.16 0.08 0.05 -0.04 1.46 1.71 3my0A1 LYS 373 HD2 0.10 -0.07 0.04 -0.04 1.69 1.73 3my0A1 LYS 373 HD3 0.09 0.34 0.02 -0.04 1.68 2.09 3my0A1 LYS 373 HE2 0.08 0.02 -0.00 -0.04 2.99 3.04 3my0A1 LYS 373 HE3 0.13 -0.20 0.06 -0.04 2.99 2.94 3my0A1 ARG 374 H 0.16 0.04 -0.17 -0.55 8.46 7.93 3my0A1 ARG 374 HA -0.02 0.10 0.23 -0.75 4.34 3.89 3my0A1 ARG 374 HB2 0.10 0.01 0.07 -0.04 1.90 2.04 3my0A1 ARG 374 HB3 0.17 -0.08 -0.04 -0.04 1.80 1.80 3my0A1 ARG 374 HG2 -0.14 -0.01 -0.06 -0.04 1.67 1.42 3my0A1 ARG 374 HG3 0.03 0.07 0.01 -0.04 1.67 1.74 3my0A1 ARG 374 HD2 0.03 -0.14 -0.02 -0.04 3.22 3.05 3my0A1 ARG 374 HD3 0.02 0.17 -0.01 -0.04 3.22 3.36 3my0A1 TYR 375 H 0.35 0.23 -0.72 -0.55 8.29 7.60 3my0A1 TYR 375 HA 0.32 0.19 0.60 -0.75 4.56 4.91 3my0A1 TYR 375 HB2 0.18 -0.01 -0.05 -0.04 3.06 3.14 3my0A1 TYR 375 HB3 0.28 0.02 0.11 -0.04 2.98 3.34 3my0A1 TYR 375 HD2 0.18 -0.01 -0.03 -0.04 7.15 7.26 3my0A1 TYR 375 HE2 0.13 0.00 -0.03 -0.04 6.85 6.91 3my0A1 MET 376 H 0.14 0.47 -0.21 -0.55 8.47 8.33 3my0A1 MET 376 HA 0.12 -0.06 0.36 -0.75 4.52 4.19 3my0A1 MET 376 HB2 -0.03 0.10 0.07 -0.04 2.15 2.24 3my0A1 MET 376 HB3 -0.01 -0.08 -0.07 -0.04 2.03 1.84 3my0A1 MET 376 HG2 0.15 -0.09 -0.15 -0.04 2.63 2.49 3my0A1 MET 376 HG3 0.15 0.19 -0.23 -0.04 2.56 2.63 3my0A1 MET 376 HE3 0.19 -0.01 -0.08 -0.04 2.10 2.15 3my0A1 ALA 377 H -0.14 0.01 0.20 -0.55 8.40 7.92 3my0A1 ALA 377 HA -1.97 0.26 0.43 -0.75 4.34 2.30 3my0A1 ALA 377 HB3 -0.38 -0.00 0.16 -0.04 1.41 1.14 3my0A1 PRO 378 HA -0.35 0.09 0.38 -0.51 4.44 4.05 3my0A1 PRO 378 HB2 -0.24 0.01 0.04 -0.04 2.28 2.05 3my0A1 PRO 378 HB3 -0.23 0.13 0.03 -0.04 2.02 1.91 3my0A1 PRO 378 HG2 -0.37 0.12 0.08 -0.04 2.03 1.82 3my0A1 PRO 378 HG3 -0.52 0.19 0.06 -0.04 2.03 1.72 3my0A1 PRO 378 HD2 -1.01 0.09 0.20 -0.04 3.68 2.92 3my0A1 PRO 378 HD3 -2.76 0.22 0.19 -0.04 3.65 1.26 3my0A1 GLU 379 H -0.25 0.23 -0.14 -0.55 8.60 7.89 3my0A1 GLU 379 HA -0.09 0.09 0.37 -0.75 4.29 3.91 3my0A1 GLU 379 HB2 -0.05 -0.04 -0.05 -0.04 2.09 1.91 3my0A1 GLU 379 HB3 -0.08 0.14 0.06 -0.04 1.99 2.07 3my0A1 GLU 379 HG2 -0.06 -0.03 -0.19 -0.04 2.34 2.02 3my0A1 GLU 379 HG3 -0.01 -0.01 -0.07 -0.04 2.34 2.21 3my0A1 VAL 380 H -0.14 0.24 -0.46 -0.55 8.24 7.33 3my0A1 VAL 380 HA 0.03 0.08 0.69 -0.75 4.13 4.18 3my0A1 VAL 380 HB -0.02 0.14 0.04 -0.04 2.12 2.24 3my0A1 VAL 380 HG13 0.15 0.01 -0.09 -0.04 0.97 0.99 3my0A1 VAL 380 HG23 0.03 -0.02 -0.01 -0.04 0.95 0.92 3my0A1 LEU 381 H -0.14 0.45 -0.11 -0.55 8.37 8.02 3my0A1 LEU 381 HA -0.09 0.05 0.46 -0.75 4.35 4.03 3my0A1 LEU 381 HB2 -0.30 0.09 0.04 -0.04 1.64 1.43 3my0A1 LEU 381 HB3 -0.66 -0.08 0.01 -0.04 1.64 0.87 3my0A1 LEU 381 HG -0.26 -0.02 -0.14 -0.04 1.64 1.18 3my0A1 LEU 381 HD13 -0.33 0.03 -0.28 -0.04 0.93 0.32 3my0A1 LEU 381 HD23 -0.56 -0.01 -0.07 -0.04 0.89 0.21 3my0A1 ASP 382 H -0.08 0.59 -0.05 -0.55 8.40 8.31 3my0A1 ASP 382 HA -0.01 0.09 0.54 -0.75 4.63 4.50 3my0A1 GLU 383 H 0.07 0.16 -0.73 -0.55 8.60 7.55 3my0A1 GLU 383 HA 0.05 0.03 0.29 -0.75 4.29 3.90 3my0A1 GLU 383 HB2 0.06 0.17 -0.10 -0.04 2.09 2.17 3my0A1 GLU 383 HB3 0.02 -0.05 0.26 -0.04 1.99 2.18 3my0A1 GLU 383 HG2 0.02 -0.04 0.08 -0.04 2.34 2.36 3my0A1 GLU 383 HG3 0.08 0.10 -0.04 -0.04 2.34 2.45 3my0A1 GLN 384 H -0.01 0.15 -0.16 -0.55 8.47 7.90 3my0A1 GLN 384 HA -0.01 0.18 0.60 -0.75 4.36 4.38 3my0A1 ILE 385 H -0.01 0.20 -0.13 -0.55 8.25 7.75 3my0A1 ILE 385 HA -0.03 -0.01 0.40 -0.75 4.18 3.79 3my0A1 ILE 385 HB -0.04 -0.05 -0.19 -0.04 1.89 1.57 3my0A1 ILE 385 HG12 -0.22 0.00 -0.53 -0.04 1.49 0.70 3my0A1 ILE 385 HG13 -0.13 -0.07 -0.10 -0.04 1.21 0.86 3my0A1 ILE 385 HG23 -0.01 0.00 -0.08 -0.04 0.93 0.80 3my0A1 ILE 385 HD13 -0.18 -0.01 -0.20 -0.04 0.88 0.45 3my0A1 ARG 386 H -0.05 0.10 0.12 -0.55 8.46 8.07 3my0A1 ARG 386 HA -0.03 0.18 0.71 -0.75 4.34 4.45 3my0A1 ARG 386 HB2 -0.01 -0.01 0.18 -0.04 1.90 2.02 3my0A1 ARG 386 HB3 -0.03 -0.10 0.07 -0.04 1.80 1.69 3my0A1 ARG 386 HG2 -0.00 -0.01 0.01 -0.04 1.67 1.62 3my0A1 ARG 386 HG3 -0.01 0.13 -0.03 -0.04 1.67 1.72 3my0A1 ARG 386 HD2 0.01 -0.04 -0.00 -0.04 3.22 3.15 3my0A1 ARG 386 HD3 0.01 0.04 -0.00 -0.04 3.22 3.22 3my0A1 THR 387 H -0.02 0.31 0.10 -0.55 8.28 8.12 3my0A1 THR 387 HA -0.15 0.08 0.17 -0.75 4.39 3.74 3my0A1 THR 387 HB 0.14 0.04 0.10 -0.04 4.32 4.56 3my0A1 THR 387 HG23 0.05 0.05 -0.04 -0.04 1.22 1.23 3my0A1 ASP 388 H -0.01 0.04 -0.52 -0.55 8.40 7.36 3my0A1 ASP 388 HA 0.06 0.24 0.83 -0.75 4.63 5.00 3my0A1 ASP 388 HB2 0.03 0.00 0.17 -0.04 2.71 2.87 3my0A1 ASP 388 HB3 0.04 0.05 0.01 -0.04 2.70 2.76 3my0A1 CYS 389 H -0.08 0.47 -0.19 -0.55 8.50 8.15 3my0A1 CYS 389 HA -0.07 0.16 0.85 -0.75 4.58 4.77 3my0A1 CYS 389 HB2 -0.04 0.05 -0.04 -0.04 2.97 2.90 3my0A1 CYS 389 HB3 -0.10 0.09 0.16 -0.04 2.97 3.08 3my0A1 PHE 390 H -0.10 0.21 0.05 -0.55 8.34 7.95 3my0A1 PHE 390 HA 0.02 0.15 0.33 -0.75 4.62 4.36 3my0A1 PHE 390 HB2 -0.47 0.07 -0.03 -0.04 3.15 2.68 3my0A1 PHE 390 HB3 -0.45 -0.02 0.03 -0.04 3.06 2.58 3my0A1 PHE 390 HD2 -0.10 -0.01 -0.21 -0.04 7.28 6.92 3my0A1 PHE 390 HE2 -0.12 0.14 -0.19 -0.04 7.38 7.17 3my0A1 PHE 390 HZ -0.14 0.04 -0.64 -0.04 7.32 6.54 3my0A1 GLU 391 H -0.25 0.11 -0.09 -0.55 8.60 7.83 3my0A1 GLU 391 HA -0.80 0.09 0.33 -0.75 4.29 3.16 3my0A1 SER 392 H -0.38 0.13 -0.40 -0.55 8.46 7.27 3my0A1 SER 392 HA 0.23 0.03 0.35 -0.75 4.49 4.34 3my0A1 SER 392 HB2 -0.46 0.29 0.06 -0.04 3.95 3.79 3my0A1 SER 392 HB3 -0.18 -0.06 -0.04 -0.04 3.93 3.60 3my0A1 TYR 393 H -0.39 0.38 -0.24 -0.55 8.29 7.49 3my0A1 TYR 393 HA -0.08 0.02 0.40 -0.75 4.56 4.14 3my0A1 TYR 393 HB2 -0.45 0.16 0.07 -0.04 3.06 2.80 3my0A1 TYR 393 HB3 -0.17 -0.06 -0.02 -0.04 2.98 2.68 3my0A1 TYR 393 HD2 -0.08 -0.05 -0.03 -0.04 7.15 6.96 3my0A1 TYR 393 HE2 -0.01 0.03 -0.11 -0.04 6.85 6.72 3my0A1 LYS 394 H -0.61 0.40 -0.16 -0.55 8.42 7.49 3my0A1 LYS 394 HA -0.42 -0.01 0.61 -0.75 4.32 3.74 3my0A1 LYS 394 HB2 -0.82 0.17 0.19 -0.04 1.87 1.36 3my0A1 LYS 394 HB3 -0.49 -0.04 0.02 -0.04 1.79 1.23 3my0A1 LYS 394 HG2 -1.50 -0.01 0.04 -0.04 1.46 -0.04 3my0A1 LYS 394 HG3 -1.16 0.05 -0.05 -0.04 1.46 0.26 3my0A1 LYS 394 HD2 -0.35 -0.09 0.02 -0.04 1.69 1.23 3my0A1 LYS 394 HD3 -0.28 0.15 0.00 -0.04 1.68 1.51 3my0A1 LYS 394 HE2 -0.42 -0.04 -0.10 -0.04 2.99 2.39 3my0A1 LYS 394 HE3 -0.52 0.01 0.02 -0.04 2.99 2.46 3my0A1 TRP 395 H -0.22 0.48 -0.16 -0.55 7.97 7.53 3my0A1 TRP 395 HA 0.07 0.08 0.44 -0.75 4.62 4.46 3my0A1 TRP 395 HB2 -0.02 0.08 0.14 -0.04 3.23 3.39 3my0A1 TRP 395 HB3 0.05 0.02 0.10 -0.04 3.23 3.36 3my0A1 TRP 395 HD1 0.04 0.01 -0.05 -0.04 7.22 7.18 3my0A1 TRP 395 HE1 0.02 0.02 -0.06 -0.04 10.20 10.14 3my0A1 TRP 395 HE3 -0.06 -0.02 -0.13 -0.04 7.59 7.34 3my0A1 TRP 395 HZ2 0.00 0.04 -0.02 -0.04 7.44 7.42 3my0A1 TRP 395 HZ3 -0.05 -0.04 -0.11 -0.04 7.13 6.89 3my0A1 TRP 395 HH2 -0.01 -0.00 -0.05 -0.04 7.19 7.08 3my0A1 THR 396 H 0.16 0.30 -0.33 -0.55 8.28 7.86 3my0A1 THR 396 HA 0.25 0.10 0.71 -0.75 4.39 4.70 3my0A1 THR 396 HB 0.15 -0.07 0.12 -0.04 4.32 4.48 3my0A1 THR 396 HG23 0.08 0.07 0.02 -0.04 1.22 1.35 3my0A1 ASP 397 H 0.18 0.39 -0.10 -0.55 8.40 8.32 3my0A1 ASP 397 HA 0.24 -0.05 0.58 -0.75 4.63 4.65 3my0A1 ASP 397 HB2 0.26 0.29 0.30 -0.04 2.71 3.52 3my0A1 ASP 397 HB3 0.08 -0.01 0.04 -0.04 2.70 2.77 3my0A1 ILE 398 H 0.25 0.41 -0.18 -0.55 8.25 8.18 3my0A1 ILE 398 HA 0.08 -0.04 0.33 -0.75 4.18 3.81 3my0A1 ILE 398 HB 0.31 0.17 0.18 -0.04 1.89 2.50 3my0A1 ILE 398 HG12 0.24 0.23 0.10 -0.04 1.49 2.02 3my0A1 ILE 398 HG13 0.26 0.16 0.04 -0.04 1.21 1.63 3my0A1 ILE 398 HG23 0.12 0.04 -0.06 -0.04 0.93 0.99 3my0A1 ILE 398 HD13 -0.05 -0.08 -0.10 -0.04 0.88 0.61 3my0A1 TRP 399 H 0.49 0.40 -0.05 -0.55 7.97 8.26 3my0A1 TRP 399 HA 0.37 0.25 0.49 -0.75 4.62 4.97 3my0A1 TRP 399 HB2 0.20 0.09 0.22 -0.04 3.23 3.71 3my0A1 TRP 399 HB3 0.21 -0.01 0.24 -0.04 3.23 3.63 3my0A1 TRP 399 HD1 0.20 0.15 -0.20 -0.04 7.22 7.32 3my0A1 TRP 399 HE1 0.03 0.07 -0.30 -0.04 10.20 9.96 3my0A1 TRP 399 HE3 0.21 0.15 0.07 -0.04 7.59 7.98 3my0A1 TRP 399 HZ2 -0.08 0.03 -0.03 -0.04 7.44 7.32 3my0A1 TRP 399 HZ3 0.10 0.21 -0.10 -0.04 7.13 7.31 3my0A1 TRP 399 HH2 -0.09 0.12 0.00 -0.04 7.19 7.18 3my0A1 ALA 400 H 0.59 0.45 -0.16 -0.55 8.40 8.73 3my0A1 ALA 400 HA 0.51 0.02 0.35 -0.75 4.34 4.47 3my0A1 ALA 400 HB3 0.51 0.09 0.15 -0.04 1.41 2.11 3my0A1 PHE 401 H 0.34 0.46 -0.37 -0.55 8.34 8.22 3my0A1 PHE 401 HA 0.26 -0.07 0.42 -0.75 4.62 4.48 3my0A1 PHE 401 HB2 -0.36 0.01 0.07 -0.04 3.15 2.83 3my0A1 PHE 401 HB3 -0.05 0.20 0.16 -0.04 3.06 3.32 3my0A1 PHE 401 HD2 -0.38 0.03 -0.20 -0.04 7.28 6.69 3my0A1 PHE 401 HE2 -0.02 -0.02 -0.23 -0.04 7.38 7.06 3my0A1 PHE 401 HZ -0.01 0.12 -0.03 -0.04 7.32 7.37 3my0A1 GLY 402 H 0.27 0.68 0.02 -0.55 8.43 8.86 3my0A1 GLY 402 HA2 -0.04 -0.05 0.46 -0.51 4.01 3.86 3my0A1 GLY 402 HA3 -0.06 0.15 0.34 -0.51 4.01 3.94 3my0A1 LEU 403 H 0.29 0.46 -0.26 -0.55 8.37 8.31 3my0A1 LEU 403 HA 0.28 0.02 0.43 -0.75 4.35 4.32 3my0A1 LEU 403 HB2 0.24 0.16 0.11 -0.04 1.64 2.11 3my0A1 LEU 403 HB3 -0.07 -0.10 0.03 -0.04 1.64 1.46 3my0A1 LEU 403 HG -0.28 0.13 -0.08 -0.04 1.64 1.36 3my0A1 LEU 403 HD13 -0.07 -0.02 -0.03 -0.04 0.93 0.77 3my0A1 LEU 403 HD23 -0.90 -0.03 -0.06 -0.04 0.89 -0.13 3my0A1 VAL 404 H 0.24 0.49 -0.19 -0.55 8.24 8.22 3my0A1 VAL 404 HA 0.24 -0.03 0.53 -0.75 4.13 4.11 3my0A1 VAL 404 HB 0.05 0.18 0.12 -0.04 2.12 2.43 3my0A1 VAL 404 HG13 -0.00 -0.02 -0.18 -0.04 0.97 0.73 3my0A1 VAL 404 HG23 0.17 0.01 -0.09 -0.04 0.95 0.99 3my0A1 LEU 405 H -0.07 0.58 -0.13 -0.55 8.37 8.20 3my0A1 LEU 405 HA -0.08 -0.01 0.42 -0.75 4.35 3.92 3my0A1 LEU 405 HB2 -0.05 0.21 0.18 -0.04 1.64 1.94 3my0A1 LEU 405 HB3 -0.04 -0.05 -0.05 -0.04 1.64 1.45 3my0A1 LEU 405 HG -0.31 0.11 -0.05 -0.04 1.64 1.35 3my0A1 LEU 405 HD13 0.05 -0.01 -0.10 -0.04 0.93 0.83 3my0A1 LEU 405 HD23 -0.05 -0.02 -0.03 -0.04 0.89 0.75 3my0A1 TRP 406 H 0.32 0.57 -0.10 -0.55 7.97 8.21 3my0A1 TRP 406 HA 0.02 -0.02 0.40 -0.75 4.62 4.26 3my0A1 TRP 406 HB2 0.30 0.06 0.11 -0.04 3.23 3.66 3my0A1 TRP 406 HB3 0.08 0.20 0.15 -0.04 3.23 3.62 3my0A1 TRP 406 HD1 0.18 -0.01 -0.09 -0.04 7.22 7.26 3my0A1 TRP 406 HE1 0.02 0.56 -0.00 -0.04 10.20 10.74 3my0A1 TRP 406 HE3 -0.06 0.07 -0.17 -0.04 7.59 7.39 3my0A1 TRP 406 HZ2 0.09 -0.03 -0.01 -0.04 7.44 7.45 3my0A1 TRP 406 HZ3 -0.16 0.19 -0.46 -0.04 7.13 6.65 3my0A1 TRP 406 HH2 0.13 0.00 -0.12 -0.04 7.19 7.17 3my0A1 GLU 407 H 0.35 0.40 -0.26 -0.55 8.60 8.55 3my0A1 GLU 407 HA -0.12 0.06 0.37 -0.75 4.29 3.84 3my0A1 GLU 407 HB2 0.20 0.14 0.12 -0.04 2.09 2.51 3my0A1 GLU 407 HB3 0.27 -0.04 -0.02 -0.04 1.99 2.16 3my0A1 GLU 407 HG2 0.37 0.06 0.08 -0.04 2.34 2.81 3my0A1 GLU 407 HG3 0.42 0.28 0.13 -0.04 2.34 3.13 3my0A1 ILE 408 H 0.02 0.43 -0.24 -0.55 8.25 7.92 3my0A1 ILE 408 HA 0.00 0.03 0.49 -0.75 4.18 3.95 3my0A1 ILE 408 HB -0.03 0.15 0.19 -0.04 1.89 2.16 3my0A1 ILE 408 HG12 0.04 -0.06 -0.03 -0.04 1.49 1.39 3my0A1 ILE 408 HG13 0.02 0.17 0.02 -0.04 1.21 1.38 3my0A1 ILE 408 HG23 -0.00 -0.01 -0.08 -0.04 0.93 0.80 3my0A1 ILE 408 HD13 -0.03 -0.03 -0.12 -0.04 0.88 0.66 3my0A1 ALA 409 H -0.11 0.74 0.03 -0.55 8.40 8.52 3my0A1 ALA 409 HA -0.11 -0.05 0.31 -0.75 4.34 3.74 3my0A1 ALA 409 HB3 -0.16 -0.00 0.07 -0.04 1.41 1.28 3my0A1 ARG 410 H -0.51 0.71 -0.06 -0.55 8.46 8.05 3my0A1 ARG 410 HA -0.38 -0.06 0.37 -0.75 4.34 3.51 3my0A1 ARG 410 HB2 -1.25 -0.04 0.09 -0.04 1.90 0.66 3my0A1 ARG 410 HB3 -0.64 0.13 0.06 -0.04 1.80 1.31 3my0A1 ARG 410 HG2 -0.35 0.11 -0.31 -0.04 1.67 1.07 3my0A1 ARG 410 HG3 -0.39 -0.12 0.05 -0.04 1.67 1.17 3my0A1 ARG 410 HD2 -0.89 -0.06 -0.02 -0.04 3.22 2.21 3my0A1 ARG 410 HD3 -0.64 -0.05 0.03 -0.04 3.22 2.52 3my0A1 ARG 411 H -0.18 0.30 -0.64 -0.55 8.46 7.38 3my0A1 ARG 411 HA -0.12 0.18 0.59 -0.75 4.34 4.23 3my0A1 ARG 411 HB2 -0.06 0.10 0.11 -0.04 1.90 2.01 3my0A1 ARG 411 HB3 -0.05 -0.06 0.08 -0.04 1.80 1.73 3my0A1 ARG 411 HG2 -0.06 0.02 0.17 -0.04 1.67 1.76 3my0A1 ARG 411 HG3 -0.09 -0.13 0.27 -0.04 1.67 1.68 3my0A1 ARG 411 HD2 -0.08 0.12 -0.07 -0.04 3.22 3.15 3my0A1 ARG 411 HD3 0.04 -0.15 -0.04 -0.04 3.22 3.04 3my0A1 THR 412 H -0.12 0.54 -0.26 -0.55 8.28 7.90 3my0A1 THR 412 HA -0.05 0.08 0.88 -0.75 4.39 4.55 3my0A1 THR 412 HB -0.07 0.16 0.15 -0.04 4.32 4.51 3my0A1 THR 412 HG23 -0.03 -0.03 -0.20 -0.04 1.22 0.91 3my0A1 ILE 413 H -0.03 0.58 0.32 -0.55 8.25 8.56 3my0A1 ILE 413 HA -0.04 0.26 0.43 -0.75 4.18 4.07 3my0A1 ILE 413 HB -0.02 -0.10 0.18 -0.04 1.89 1.91 3my0A1 ILE 413 HG12 -0.04 0.07 -0.14 -0.04 1.49 1.33 3my0A1 ILE 413 HG13 -0.04 0.06 -0.09 -0.04 1.21 1.10 3my0A1 ILE 413 HG23 -0.03 -0.04 -0.18 -0.04 0.93 0.64 3my0A1 ILE 413 HD13 -0.03 -0.03 -0.12 -0.04 0.88 0.65 3my0A1 VAL 414 H -0.04 0.83 0.39 -0.55 8.24 8.87 3my0A1 VAL 414 HA -0.02 0.01 0.55 -0.75 4.13 3.92 3my0A1 VAL 414 HB -0.03 0.08 -0.08 -0.04 2.12 2.04 3my0A1 VAL 414 HG13 -0.03 0.05 -0.01 -0.04 0.97 0.93 3my0A1 VAL 414 HG23 -0.02 -0.02 0.03 -0.04 0.95 0.90 3my0A1 ASN 415 H -0.01 0.15 0.14 -0.55 8.53 8.26 3my0A1 ASN 415 HA -0.01 0.02 0.33 -0.75 4.76 4.34 3my0A1 ASN 415 HB2 -0.02 0.18 0.19 -0.04 2.88 3.20 3my0A1 ASN 415 HB3 -0.01 0.01 0.25 -0.04 2.79 3.00 3my0A1 ASN 415 HD21 -0.01 0.04 -0.00 -0.04 7.03 7.01 3my0A1 ASN 415 HD22 -0.01 0.06 -0.08 -0.04 7.74 7.66 3my0A1 GLY 416 H -0.02 0.04 -0.27 -0.55 8.43 7.63 3my0A1 GLY 416 HA2 -0.02 -0.01 0.18 -0.51 4.01 3.64 3my0A1 GLY 416 HA3 -0.02 0.05 0.41 -0.51 4.01 3.94 3my0A1 ILE 417 H -0.03 0.49 -0.48 -0.55 8.25 7.69 3my0A1 ILE 417 HA -0.03 0.14 0.81 -0.75 4.18 4.34 3my0A1 VAL 418 H -0.04 0.31 0.09 -0.55 8.24 8.05 3my0A1 VAL 418 HA -0.07 0.21 0.51 -0.75 4.13 4.02 3my0A1 VAL 418 HB -0.06 -0.03 -0.25 -0.04 2.12 1.74 3my0A1 VAL 418 HG13 -0.05 -0.04 -0.18 -0.04 0.97 0.66 3my0A1 VAL 418 HG23 -0.08 0.08 -0.20 -0.04 0.95 0.70 3my0A1 GLU 419 H -0.11 0.37 0.18 -0.55 8.60 8.50 3my0A1 GLU 419 HA -0.07 -0.01 0.67 -0.75 4.29 4.13 3my0A1 GLU 419 HB2 -0.18 0.16 0.04 -0.04 2.09 2.08 3my0A1 GLU 419 HB3 -0.11 -0.03 0.11 -0.04 1.99 1.91 3my0A1 GLU 419 HG2 -0.07 -0.10 -0.06 -0.04 2.34 2.07 3my0A1 GLU 419 HG3 -0.12 0.09 0.09 -0.04 2.34 2.36 3my0A1 ASP 420 H -0.08 0.01 0.13 -0.55 8.40 7.91 3my0A1 ASP 420 HA -0.07 0.15 0.63 -0.75 4.63 4.58 3my0A1 ASP 420 HB2 -0.06 0.10 -0.04 -0.04 2.71 2.67 3my0A1 ASP 420 HB3 -0.05 0.02 0.13 -0.04 2.70 2.75 3my0A1 TYR 421 H 0.01 0.16 0.13 -0.55 8.29 8.04 3my0A1 TYR 421 HA -0.18 0.08 0.34 -0.75 4.56 4.04 3my0A1 TYR 421 HB2 -0.17 0.29 0.02 -0.04 3.06 3.16 3my0A1 TYR 421 HB3 -0.17 -0.07 0.10 -0.04 2.98 2.80 3my0A1 TYR 421 HD2 -0.14 0.04 -0.21 -0.04 7.15 6.79 3my0A1 TYR 421 HE2 0.02 -0.07 -0.14 -0.04 6.85 6.61 3my0A1 ARG 422 H -0.81 0.27 0.19 -0.55 8.46 7.56 3my0A1 ARG 422 HA -0.39 0.13 0.56 -0.75 4.34 3.88 3my0A1 ARG 422 HB2 -0.80 -0.04 0.02 -0.04 1.90 1.04 3my0A1 ARG 422 HB3 -1.03 0.00 0.05 -0.04 1.80 0.78 3my0A1 ARG 422 HG2 -0.47 0.12 -0.55 -0.04 1.67 0.73 3my0A1 ARG 422 HG3 -1.18 -0.09 -0.09 -0.04 1.67 0.28 3my0A1 ARG 422 HD2 -0.27 -0.05 0.05 -0.04 3.22 2.92 3my0A1 ARG 422 HD3 -0.19 0.19 0.18 -0.04 3.22 3.36 3my0A1 PRO 423 HA 0.12 0.10 0.60 -0.51 4.44 4.75 3my0A1 PRO 423 HB2 0.17 0.14 0.02 -0.04 2.28 2.57 3my0A1 PRO 423 HB3 0.35 -0.06 0.08 -0.04 2.02 2.35 3my0A1 PRO 423 HG2 0.17 0.06 -0.04 -0.04 2.03 2.19 3my0A1 PRO 423 HG3 0.21 0.03 0.04 -0.04 2.03 2.26 3my0A1 PRO 423 HD2 0.02 0.08 0.19 -0.04 3.68 3.93 3my0A1 PRO 423 HD3 0.09 0.14 0.11 -0.04 3.65 3.95 3my0A1 PRO 424 HA -0.95 0.01 0.53 -0.51 4.44 3.53 3my0A1 PRO 424 HB2 -0.31 0.09 -0.01 -0.04 2.28 2.01 3my0A1 PRO 424 HB3 -0.76 0.04 0.10 -0.04 2.02 1.37 3my0A1 PRO 424 HG2 -0.29 -0.01 0.02 -0.04 2.03 1.71 3my0A1 PRO 424 HG3 0.04 0.17 0.08 -0.04 2.03 2.27 3my0A1 PRO 424 HD2 0.05 0.03 0.18 -0.04 3.68 3.91 3my0A1 PRO 424 HD3 0.24 0.14 0.19 -0.04 3.65 4.19 3my0A1 PHE 425 H -0.95 0.11 0.15 -0.55 8.34 7.09 3my0A1 PHE 425 HA -0.31 -0.03 0.27 -0.75 4.62 3.79 3my0A1 PHE 425 HB2 -0.17 0.25 0.03 -0.04 3.15 3.22 3my0A1 PHE 425 HB3 -0.17 -0.08 0.11 -0.04 3.06 2.88 3my0A1 PHE 425 HD2 -0.26 0.03 -0.23 -0.04 7.28 6.78 3my0A1 PHE 425 HE2 -0.24 0.09 -0.25 -0.04 7.38 6.94 3my0A1 PHE 425 HZ -0.23 0.09 -0.04 -0.04 7.32 7.10 3my0A1 TYR 426 H 0.16 0.33 -0.30 -0.55 8.29 7.93 3my0A1 TYR 426 HA 0.03 0.14 0.30 -0.75 4.56 4.28 3my0A1 TYR 426 HB2 0.04 -0.03 0.08 -0.04 3.06 3.11 3my0A1 TYR 426 HB3 0.03 0.25 0.07 -0.04 2.98 3.30 3my0A1 TYR 426 HD2 0.08 0.07 -0.08 -0.04 7.15 7.18 3my0A1 TYR 426 HE2 0.24 -0.01 -0.05 -0.04 6.85 6.98 3my0A1 ASP 427 H -0.51 -0.01 -0.43 -0.55 8.40 6.89 3my0A1 ASP 427 HA -0.22 0.17 0.53 -0.75 4.63 4.35 3my0A1 ASP 427 HB2 -0.24 0.02 0.09 -0.04 2.71 2.54 3my0A1 ASP 427 HB3 -0.73 -0.00 0.00 -0.04 2.70 1.93 3my0A1 VAL 428 H -0.06 0.43 -0.26 -0.55 8.24 7.80 3my0A1 VAL 428 HA -0.05 0.19 0.91 -0.75 4.13 4.43 3my0A1 VAL 429 H -0.00 0.35 0.10 -0.55 8.24 8.14 3my0A1 VAL 429 HA -0.02 0.12 0.81 -0.75 4.13 4.29 3my0A1 VAL 429 HB -0.04 -0.13 0.01 -0.04 2.12 1.92 3my0A1 VAL 429 HG13 -0.11 0.01 -0.29 -0.04 0.97 0.54 3my0A1 VAL 429 HG23 0.01 0.11 -0.16 -0.04 0.95 0.88 3my0A1 PRO 430 HA 0.04 0.15 0.41 -0.51 4.44 4.52 3my0A1 PRO 430 HB2 0.03 -0.10 0.01 -0.04 2.28 2.18 3my0A1 PRO 430 HB3 0.02 0.06 0.07 -0.04 2.02 2.13 3my0A1 PRO 430 HG2 0.01 -0.05 -0.16 -0.04 2.03 1.79 3my0A1 PRO 430 HG3 0.01 0.03 0.01 -0.04 2.03 2.05 3my0A1 PRO 430 HD2 -0.01 0.05 0.17 -0.04 3.68 3.84 3my0A1 PRO 430 HD3 -0.00 0.18 0.11 -0.04 3.65 3.89 3my0A1 ASN 431 H 0.05 0.07 0.09 -0.55 8.53 8.19 3my0A1 ASN 431 HA 0.08 0.14 0.32 -0.75 4.76 4.54 3my0A1 ASN 431 HB2 0.06 0.02 -0.01 -0.04 2.88 2.90 3my0A1 ASN 431 HB3 0.06 0.05 0.11 -0.04 2.79 2.97 3my0A1 ASN 431 HD21 0.03 0.01 0.04 -0.04 7.03 7.07 3my0A1 ASN 431 HD22 0.04 0.05 0.06 -0.04 7.74 7.85 3my0A1 ASP 432 H 0.04 0.05 -0.13 -0.55 8.40 7.82 3my0A1 ASP 432 HA 0.06 0.20 0.80 -0.75 4.63 4.93 3my0A1 ASP 432 HB2 0.04 -0.05 0.09 -0.04 2.71 2.75 3my0A1 ASP 432 HB3 0.04 -0.02 0.14 -0.04 2.70 2.82 3my0A1 PRO 433 HA 0.01 -0.07 0.20 -0.51 4.44 4.07 3my0A1 PRO 433 HB2 -0.03 0.05 -0.12 -0.04 2.28 2.13 3my0A1 PRO 433 HB3 -0.02 0.10 -0.05 -0.04 2.02 2.01 3my0A1 PRO 433 HG2 0.03 -0.16 -0.02 -0.04 2.03 1.84 3my0A1 PRO 433 HG3 0.02 0.13 -0.04 -0.04 2.03 2.09 3my0A1 PRO 433 HD2 0.07 0.02 0.12 -0.04 3.68 3.84 3my0A1 PRO 433 HD3 0.05 0.47 -0.27 -0.04 3.65 3.86 3my0A1 SER 434 H 0.02 0.08 0.19 -0.55 8.46 8.20 3my0A1 SER 434 HA 0.07 0.15 0.61 -0.75 4.49 4.56 3my0A1 SER 434 HB2 0.06 -0.06 0.17 -0.04 3.95 4.08 3my0A1 SER 434 HB3 0.04 0.15 0.18 -0.04 3.93 4.25 3my0A1 PHE 435 H 0.20 0.20 0.18 -0.55 8.34 8.37 3my0A1 PHE 435 HA -0.02 0.15 0.48 -0.75 4.62 4.47 3my0A1 PHE 435 HB2 -0.00 0.04 0.18 -0.04 3.15 3.32 3my0A1 PHE 435 HB3 -0.01 -0.03 0.12 -0.04 3.06 3.10 3my0A1 PHE 435 HD2 -0.01 -0.03 -0.03 -0.04 7.28 7.16 3my0A1 PHE 435 HE2 -0.02 0.08 -0.03 -0.04 7.38 7.37 3my0A1 PHE 435 HZ -0.03 0.18 0.17 -0.04 7.32 7.61 3my0A1 GLU 436 H 0.12 0.05 -0.16 -0.55 8.60 8.06 3my0A1 GLU 436 HA -0.01 0.12 0.22 -0.75 4.29 3.87 3my0A1 GLU 436 HB2 0.03 0.08 0.05 -0.04 2.09 2.21 3my0A1 GLU 436 HB3 0.07 -0.00 0.09 -0.04 1.99 2.11 3my0A1 GLU 436 HG2 0.02 -0.12 0.01 -0.04 2.34 2.20 3my0A1 GLU 436 HG3 -0.00 0.07 -0.24 -0.04 2.34 2.13 3my0A1 ASP 437 H -0.02 -0.01 -0.29 -0.55 8.40 7.53 3my0A1 ASP 437 HA -0.06 0.08 0.47 -0.75 4.63 4.37 3my0A1 ASP 437 HB2 -0.04 0.11 0.06 -0.04 2.71 2.79 3my0A1 ASP 437 HB3 -0.06 0.10 0.00 -0.04 2.70 2.70 3my0A1 MET 438 H -0.15 0.43 -0.29 -0.55 8.47 7.91 3my0A1 MET 438 HA -0.29 0.06 0.43 -0.75 4.52 3.97 3my0A1 MET 438 HB2 -0.30 0.05 0.09 -0.04 2.15 1.95 3my0A1 MET 438 HB3 -0.31 0.06 -0.06 -0.04 2.03 1.68 3my0A1 MET 438 HG2 -0.12 0.03 -0.16 -0.04 2.63 2.34 3my0A1 MET 438 HG3 -0.12 0.04 -0.33 -0.04 2.56 2.11 3my0A1 MET 438 HE3 -0.57 0.04 -0.05 -0.04 2.10 1.48 3my0A1 LYS 439 H -0.34 0.78 0.05 -0.55 8.42 8.35 3my0A1 LYS 439 HA -0.32 0.01 0.38 -0.75 4.32 3.64 3my0A1 LYS 439 HB2 -0.41 0.05 0.05 -0.04 1.87 1.52 3my0A1 LYS 439 HB3 -0.17 0.01 0.13 -0.04 1.79 1.72 3my0A1 LYS 440 H -0.14 0.52 -0.29 -0.55 8.42 7.96 3my0A1 LYS 440 HA -0.08 -0.04 0.38 -0.75 4.32 3.82 3my0A1 LYS 440 HB2 -0.06 -0.02 0.11 -0.04 1.87 1.85 3my0A1 LYS 440 HB3 -0.09 0.17 0.16 -0.04 1.79 1.99 3my0A1 LYS 440 HG2 -0.06 0.04 -0.27 -0.04 1.46 1.13 3my0A1 LYS 440 HG3 -0.05 -0.06 0.01 -0.04 1.46 1.32 3my0A1 LYS 440 HD2 -0.04 -0.04 -0.00 -0.04 1.69 1.57 3my0A1 LYS 440 HD3 -0.05 0.01 0.01 -0.04 1.68 1.62 3my0A1 LYS 440 HE2 -0.03 -0.03 -0.01 -0.04 2.99 2.88 3my0A1 LYS 440 HE3 -0.04 0.06 -0.02 -0.04 2.99 2.95 3my0A1 VAL 441 H -0.17 0.39 -0.16 -0.55 8.24 7.76 3my0A1 VAL 441 HA -0.10 0.03 0.45 -0.75 4.13 3.76 3my0A1 VAL 441 HB -0.29 0.06 0.16 -0.04 2.12 2.00 3my0A1 VAL 441 HG13 -0.22 -0.00 -0.21 -0.04 0.97 0.49 3my0A1 VAL 441 HG23 -0.11 0.01 -0.01 -0.04 0.95 0.80 3my0A1 VAL 442 H -0.24 0.76 0.02 -0.55 8.24 8.22 3my0A1 VAL 442 HA -0.08 0.22 0.45 -0.75 4.13 3.96 3my0A1 VAL 442 HB -0.27 0.02 0.01 -0.04 2.12 1.84 3my0A1 VAL 442 HG13 -0.20 0.01 -0.11 -0.04 0.97 0.62 3my0A1 VAL 442 HG23 -0.40 0.02 -0.04 -0.04 0.95 0.49 3my0A1 CYS 443 H -0.15 0.48 -0.03 -0.55 8.50 8.25 3my0A1 CYS 443 HA -0.09 0.17 0.84 -0.75 4.58 4.74 3my0A1 CYS 443 HB2 -0.11 0.09 0.15 -0.04 2.97 3.05 3my0A1 CYS 443 HB3 -0.09 -0.04 0.00 -0.04 2.97 2.80 3my0A1 VAL 444 H -0.09 0.33 0.15 -0.55 8.24 8.09 3my0A1 VAL 444 HA -0.04 0.05 0.49 -0.75 4.13 3.87 3my0A1 VAL 444 HB -0.06 0.09 0.29 -0.04 2.12 2.40 3my0A1 VAL 444 HG13 -0.03 -0.01 -0.13 -0.04 0.97 0.76 3my0A1 VAL 444 HG23 -0.04 -0.02 0.01 -0.04 0.95 0.85 3my0A1 ASP 445 H -0.06 0.67 0.09 -0.55 8.40 8.56 3my0A1 ASP 445 HA -0.02 0.04 0.47 -0.75 4.63 4.37 3my0A1 ASP 445 HB2 -0.05 0.14 0.20 -0.04 2.71 2.96 3my0A1 ASP 445 HB3 -0.03 -0.06 0.10 -0.04 2.70 2.67 3my0A1 GLN 446 H -0.03 0.00 -0.88 -0.55 8.47 7.02 3my0A1 GLN 446 HA 0.01 0.24 0.17 -0.75 4.36 4.02 3my0A1 GLN 446 HB2 0.00 0.03 -0.29 -0.04 2.15 1.85 3my0A1 GLN 446 HB3 0.02 -0.01 0.11 -0.04 2.02 2.11 3my0A1 GLN 446 HG2 0.04 -0.11 0.05 -0.04 2.40 2.34 3my0A1 GLN 446 HG3 0.06 0.02 0.09 -0.04 2.39 2.52 3my0A1 GLN 446 HE21 -0.02 -0.13 0.12 -0.04 6.97 6.90 3my0A1 GLN 446 HE22 0.01 0.19 0.14 -0.04 7.69 7.98 3my0A1 GLN 447 H -0.00 0.48 -0.11 -0.55 8.47 8.29 3my0A1 GLN 447 HA 0.02 0.07 0.52 -0.75 4.36 4.21 3my0A1 GLN 447 HB2 -0.00 0.16 0.01 -0.04 2.15 2.28 3my0A1 GLN 447 HB3 0.10 -0.10 -0.22 -0.04 2.02 1.77 3my0A1 GLN 447 HG2 -0.02 -0.05 -0.04 -0.04 2.40 2.25 3my0A1 GLN 447 HG3 -0.01 0.08 -0.05 -0.04 2.39 2.36 3my0A1 GLN 447 HE21 -0.03 -0.04 -0.02 -0.04 6.97 6.84 3my0A1 GLN 447 HE22 -0.02 0.00 -0.02 -0.04 7.69 7.61 3my0A1 THR 448 H -0.05 0.21 0.17 -0.55 8.28 8.06 3my0A1 THR 448 HA -0.35 0.15 0.58 -0.75 4.39 4.02 3my0A1 THR 448 HB -0.67 0.02 0.03 -0.04 4.32 3.66 3my0A1 THR 448 HG23 -0.04 0.03 -0.14 -0.04 1.22 1.02 3my0A1 PRO 449 HA -0.78 -0.07 0.40 -0.51 4.44 3.48 3my0A1 PRO 449 HB2 -1.29 0.08 -0.09 -0.04 2.28 0.94 3my0A1 PRO 449 HB3 -2.20 -0.04 0.08 -0.04 2.02 -0.18 3my0A1 PRO 449 HG2 -1.46 0.06 0.05 -0.04 2.03 0.64 3my0A1 PRO 449 HG3 -1.93 -0.08 0.08 -0.04 2.03 0.06 3my0A1 PRO 449 HD2 -2.66 0.13 0.10 -0.04 3.68 1.22 3my0A1 PRO 449 HD3 -1.63 0.17 0.12 -0.04 3.65 2.27 3my0A1 THR 450 H -0.16 0.02 0.14 -0.55 8.28 7.73 3my0A1 THR 450 HA 0.05 0.08 0.39 -0.75 4.39 4.15 3my0A1 THR 450 HB 0.18 -0.03 0.01 -0.04 4.32 4.44 3my0A1 THR 450 HG23 0.07 0.02 -0.09 -0.04 1.22 1.18 3my0A1 ILE 451 H 0.15 0.14 0.14 -0.55 8.25 8.14 3my0A1 ILE 451 HA 0.30 0.14 0.62 -0.75 4.18 4.49 3my0A1 PRO 452 HA 0.05 0.01 0.29 -0.51 4.44 4.28 3my0A1 PRO 452 HB2 -0.01 -0.06 -0.01 -0.04 2.28 2.16 3my0A1 PRO 452 HB3 -0.03 0.07 -0.01 -0.04 2.02 2.01 3my0A1 PRO 452 HG2 -0.10 0.06 -0.01 -0.04 2.03 1.94 3my0A1 PRO 452 HG3 -0.11 0.10 0.04 -0.04 2.03 2.01 3my0A1 PRO 452 HD2 0.07 0.04 0.17 -0.04 3.68 3.92 3my0A1 PRO 452 HD3 0.16 0.35 0.24 -0.04 3.65 4.36 3my0A1 ASN 453 H 0.04 0.16 0.13 -0.55 8.53 8.31 3my0A1 ASN 453 HA 0.03 0.13 0.44 -0.75 4.76 4.61 3my0A1 ARG 454 H 0.01 0.03 -1.09 -0.55 8.46 6.85 3my0A1 ARG 454 HA -0.00 0.13 0.61 -0.75 4.34 4.33 3my0A1 LEU 455 H 0.00 0.48 -0.00 -0.55 8.37 8.31 3my0A1 LEU 455 HA -0.02 0.13 0.52 -0.75 4.35 4.23 3my0A1 ALA 456 H -0.00 0.07 -0.20 -0.55 8.40 7.73 3my0A1 ALA 456 HA -0.01 0.18 0.73 -0.75 4.34 4.48 3my0A1 ALA 456 HB3 0.00 0.02 0.04 -0.04 1.41 1.43 3my0A1 ALA 457 H -0.01 0.16 -0.47 -0.55 8.40 7.53 3my0A1 ALA 457 HA -0.00 0.17 0.63 -0.75 4.34 4.38 3my0A1 ALA 457 HB3 -0.00 0.02 0.08 -0.04 1.41 1.47 3my0A1 ASP 458 H -0.01 0.38 -0.65 -0.55 8.40 7.57 3my0A1 ASP 458 HA -0.01 0.15 0.57 -0.75 4.63 4.59 3my0A1 PRO 459 HA -0.00 0.22 0.82 -0.51 4.44 4.97 3my0A1 PRO 459 HB2 0.00 0.09 0.04 -0.04 2.28 2.36 3my0A1 PRO 459 HB3 -0.00 0.08 0.10 -0.04 2.02 2.15 3my0A1 PRO 459 HG2 0.00 -0.06 0.19 -0.04 2.03 2.12 3my0A1 PRO 459 HG3 0.00 0.10 0.10 -0.04 2.03 2.19 3my0A1 PRO 459 HD2 -0.00 0.11 0.25 -0.04 3.68 4.00 3my0A1 PRO 459 HD3 -0.00 0.20 0.09 -0.04 3.65 3.90 3my0A1 VAL 460 H -0.00 0.17 0.15 -0.55 8.24 8.00 3my0A1 VAL 460 HA -0.01 0.20 0.47 -0.75 4.13 4.04 3my0A1 VAL 460 HB -0.00 -0.02 0.02 -0.04 2.12 2.07 3my0A1 VAL 460 HG13 -0.02 0.04 0.07 -0.04 0.97 1.02 3my0A1 VAL 460 HG23 0.01 0.01 0.08 -0.04 0.95 1.01 3my0A1 LEU 461 H -0.01 0.03 -0.31 -0.55 8.37 7.53 3my0A1 LEU 461 HA -0.02 0.16 0.90 -0.75 4.35 4.63 3my0A1 SER 462 H -0.01 0.14 -0.46 -0.55 8.46 7.59 3my0A1 SER 462 HA -0.02 0.36 0.79 -0.75 4.49 4.87 3my0A1 SER 462 HB2 -0.01 -0.03 0.13 -0.04 3.95 4.00 3my0A1 SER 462 HB3 -0.01 0.48 0.18 -0.04 3.93 4.54 3my0A1 GLY 463 H -0.02 0.21 -0.12 -0.55 8.43 7.96 3my0A1 GLY 463 HA2 -0.02 0.08 0.42 -0.51 4.01 3.98 3my0A1 GLY 463 HA3 -0.02 0.14 0.25 -0.51 4.01 3.87 3my0A1 LEU 464 H -0.03 0.15 -0.28 -0.55 8.37 7.66 3my0A1 LEU 464 HA -0.05 0.05 0.24 -0.75 4.35 3.84 3my0A1 LEU 464 HB2 -0.04 0.07 0.01 -0.04 1.64 1.64 3my0A1 LEU 464 HB3 -0.05 0.03 -0.11 -0.04 1.64 1.47 3my0A1 LEU 464 HG -0.03 0.10 0.07 -0.04 1.64 1.74 3my0A1 LEU 464 HD13 -0.04 0.01 -0.06 -0.04 0.93 0.80 3my0A1 LEU 464 HD23 -0.01 -0.01 -0.04 -0.04 0.89 0.78 3my0A1 ALA 465 H -0.04 0.25 -0.57 -0.55 8.40 7.49 3my0A1 ALA 465 HA -0.08 0.04 0.37 -0.75 4.34 3.92 3my0A1 ALA 465 HB3 -0.02 0.07 -0.01 -0.04 1.41 1.41 3my0A1 GLN 466 H -0.05 0.31 -0.21 -0.55 8.47 7.98 3my0A1 GLN 466 HA -0.06 0.03 0.43 -0.75 4.36 4.00 3my0A1 GLN 466 HB2 -0.02 0.02 0.10 -0.04 2.15 2.21 3my0A1 GLN 466 HB3 -0.04 0.09 0.13 -0.04 2.02 2.16 3my0A1 GLN 466 HG2 -0.00 -0.01 -0.02 -0.04 2.40 2.33 3my0A1 GLN 466 HG3 -0.02 -0.01 -0.14 -0.04 2.39 2.18 3my0A1 GLN 466 HE21 0.09 0.01 -0.01 -0.04 6.97 7.01 3my0A1 GLN 466 HE22 0.05 -0.00 -0.03 -0.04 7.69 7.67 3my0A1 MET 467 H -0.09 0.66 -0.11 -0.55 8.47 8.37 3my0A1 MET 467 HA -0.12 0.02 0.43 -0.75 4.52 4.09 3my0A1 MET 467 HB2 -0.07 0.08 0.04 -0.04 2.15 2.15 3my0A1 MET 467 HB3 -0.08 -0.01 -0.14 -0.04 2.03 1.76 3my0A1 MET 467 HG2 -0.05 -0.04 -0.02 -0.04 2.63 2.47 3my0A1 MET 467 HG3 -0.04 -0.01 -0.06 -0.04 2.56 2.41 3my0A1 MET 467 HE3 0.03 -0.00 -0.10 -0.04 2.10 1.99 3my0A1 MET 468 H -0.26 0.61 -0.19 -0.55 8.47 8.08 3my0A1 MET 468 HA -0.75 -0.01 0.54 -0.75 4.52 3.55 3my0A1 MET 468 HB2 -0.34 0.13 0.19 -0.04 2.15 2.09 3my0A1 MET 468 HB3 -0.95 0.02 -0.06 -0.04 2.03 1.00 3my0A1 MET 468 HG2 -0.72 0.05 0.04 -0.04 2.63 1.96 3my0A1 MET 468 HG3 -0.27 -0.06 0.03 -0.04 2.56 2.22 3my0A1 MET 468 HE3 -0.06 0.04 -0.24 -0.04 2.10 1.80 3my0A1 ARG 469 H -0.38 0.49 -0.14 -0.55 8.46 7.88 3my0A1 ARG 469 HA -0.31 0.04 0.36 -0.75 4.34 3.67 3my0A1 ARG 469 HB2 -0.16 0.20 0.16 -0.04 1.90 2.06 3my0A1 ARG 469 HB3 -0.10 -0.05 -0.00 -0.04 1.80 1.60 3my0A1 ARG 469 HG2 0.01 -0.03 0.03 -0.04 1.67 1.64 3my0A1 ARG 469 HG3 -0.11 0.16 0.09 -0.04 1.67 1.76 3my0A1 ARG 469 HD2 -0.02 -0.03 -0.07 -0.04 3.22 3.06 3my0A1 ARG 469 HD3 0.02 -0.01 0.01 -0.04 3.22 3.19 3my0A1 GLU 470 H -0.40 0.30 -0.52 -0.55 8.60 7.44 3my0A1 GLU 470 HA -1.28 0.08 0.37 -0.75 4.29 2.71 3my0A1 GLU 470 HB2 -0.14 0.06 0.09 -0.04 2.09 2.06 3my0A1 GLU 470 HB3 0.01 -0.07 0.14 -0.04 1.99 2.03 3my0A1 GLU 470 HG2 0.24 -0.02 -0.05 -0.04 2.34 2.47 3my0A1 GLU 470 HG3 -0.07 0.28 0.04 -0.04 2.34 2.54 3my0A1 CYS 471 H -0.55 0.43 -0.31 -0.55 8.50 7.53 3my0A1 CYS 471 HA -0.02 0.06 0.82 -0.75 4.58 4.68 3my0A1 CYS 471 HB2 -0.69 0.16 0.16 -0.04 2.97 2.56 3my0A1 CYS 471 HB3 0.00 0.02 0.08 -0.04 2.97 3.03 3my0A1 TRP 472 H -0.35 0.34 -0.27 -0.55 7.97 7.13 3my0A1 TRP 472 HA 0.03 0.15 0.68 -0.75 4.62 4.73 3my0A1 TRP 472 HB2 -0.24 0.07 0.06 -0.04 3.23 3.08 3my0A1 TRP 472 HB3 -0.26 -0.02 0.12 -0.04 3.23 3.03 3my0A1 TRP 472 HD1 -0.81 0.10 -0.40 -0.04 7.22 6.07 3my0A1 TRP 472 HE1 -0.51 -0.10 -0.12 -0.04 10.20 9.43 3my0A1 TRP 472 HE3 -0.21 0.00 -0.10 -0.04 7.59 7.24 3my0A1 TRP 472 HZ2 -0.24 0.01 -0.38 -0.04 7.44 6.80 3my0A1 TRP 472 HZ3 -0.16 0.10 -0.14 -0.04 7.13 6.90 3my0A1 TRP 472 HH2 -0.16 -0.04 -0.11 -0.04 7.19 6.84 3my0A1 TYR 473 H -0.04 0.07 -0.36 -0.55 8.29 7.41 3my0A1 TYR 473 HA 0.16 0.11 0.53 -0.75 4.56 4.60 3my0A1 TYR 473 HB2 0.05 0.01 -0.14 -0.04 3.06 2.94 3my0A1 TYR 473 HB3 0.03 -0.10 -0.04 -0.04 2.98 2.83 3my0A1 TYR 473 HD2 0.04 0.09 -0.12 -0.04 7.15 7.12 3my0A1 TYR 473 HE2 0.01 -0.02 -0.03 -0.04 6.85 6.76 3my0A1 PRO 474 HA 0.11 0.07 0.37 -0.51 4.44 4.49 3my0A1 PRO 474 HB2 0.05 -0.07 0.03 -0.04 2.28 2.24 3my0A1 PRO 474 HB3 0.04 0.04 0.09 -0.04 2.02 2.15 3my0A1 PRO 474 HG2 0.10 0.00 0.10 -0.04 2.03 2.19 3my0A1 PRO 474 HG3 0.16 0.16 0.11 -0.04 2.03 2.41 3my0A1 PRO 474 HD2 0.20 -0.01 0.21 -0.04 3.68 4.03 3my0A1 PRO 474 HD3 0.31 0.28 0.29 -0.04 3.65 4.49 3my0A1 ASN 475 H 0.04 0.10 -0.20 -0.55 8.53 7.93 3my0A1 ASN 475 HA -0.07 0.14 0.68 -0.75 4.76 4.76 3my0A1 ASN 475 HB2 -0.06 0.04 0.06 -0.04 2.88 2.89 3my0A1 ASN 475 HB3 -0.07 -0.00 0.11 -0.04 2.79 2.78 3my0A1 ASN 475 HD21 -0.15 0.01 -0.09 -0.04 7.03 6.77 3my0A1 ASN 475 HD22 -0.12 0.05 -0.05 -0.04 7.74 7.57 3my0A1 PRO 476 HA -0.15 0.21 0.20 -0.51 4.44 4.20 3my0A1 PRO 476 HB2 -0.46 -0.04 0.01 -0.04 2.28 1.74 3my0A1 PRO 476 HB3 0.02 0.01 0.06 -0.04 2.02 2.07 3my0A1 PRO 476 HG2 -0.04 -0.04 0.08 -0.04 2.03 1.99 3my0A1 PRO 476 HG3 -0.05 0.07 0.10 -0.04 2.03 2.11 3my0A1 PRO 476 HD2 -0.16 0.01 0.18 -0.04 3.68 3.67 3my0A1 PRO 476 HD3 -0.08 0.42 0.43 -0.04 3.65 4.38 3my0A1 SER 477 H -0.62 0.07 -0.28 -0.55 8.46 7.10 3my0A1 SER 477 HA -1.66 0.10 0.43 -0.75 4.49 2.60 3my0A1 SER 477 HB2 -0.28 0.04 0.03 -0.04 3.95 3.69 3my0A1 SER 477 HB3 -0.77 -0.05 0.04 -0.04 3.93 3.12 3my0A1 ALA 478 H -0.25 0.45 -0.30 -0.55 8.40 7.76 3my0A1 ALA 478 HA -0.08 0.05 0.55 -0.75 4.34 4.10 3my0A1 ALA 478 HB3 -0.10 -0.00 0.05 -0.04 1.41 1.31 3my0A1 ARG 479 H -0.17 0.23 -0.40 -0.55 8.46 7.57 3my0A1 ARG 479 HA 0.17 0.23 0.51 -0.75 4.34 4.49 3my0A1 ARG 479 HB2 0.04 0.03 0.13 -0.04 1.90 2.06 3my0A1 ARG 479 HB3 0.13 0.00 0.17 -0.04 1.80 2.06 3my0A1 ARG 479 HG2 0.16 -0.11 -0.26 -0.04 1.67 1.42 3my0A1 ARG 479 HG3 0.10 -0.07 -0.11 -0.04 1.67 1.55 3my0A1 ARG 479 HD2 0.19 -0.08 0.12 -0.04 3.22 3.41 3my0A1 ARG 479 HD3 0.34 0.12 0.08 -0.04 3.22 3.71 3my0A1 LEU 480 H 0.05 0.37 0.20 -0.55 8.37 8.45 3my0A1 LEU 480 HA 0.07 0.02 0.55 -0.75 4.35 4.24 3my0A1 LEU 480 HB2 -0.01 0.02 -0.00 -0.04 1.64 1.60 3my0A1 LEU 480 HB3 -0.00 -0.05 -0.00 -0.04 1.64 1.55 3my0A1 LEU 480 HG 0.01 0.09 0.04 -0.04 1.64 1.74 3my0A1 LEU 480 HD13 -0.04 -0.00 -0.08 -0.04 0.93 0.77 3my0A1 LEU 480 HD23 0.03 -0.01 -0.01 -0.04 0.89 0.85 3my0A1 THR 481 H 0.07 0.04 0.17 -0.55 8.28 8.01 3my0A1 THR 481 HA 0.13 0.24 0.70 -0.75 4.39 4.71 3my0A1 THR 481 HB 0.07 -0.03 0.15 -0.04 4.32 4.47 3my0A1 THR 481 HG23 0.15 0.06 0.03 -0.04 1.22 1.42 3my0A1 ALA 482 H 0.01 0.22 0.12 -0.55 8.40 8.21 3my0A1 ALA 482 HA -0.30 0.12 0.39 -0.75 4.34 3.80 3my0A1 ALA 482 HB3 -0.33 0.04 0.00 -0.04 1.41 1.08 3my0A1 LEU 483 H -0.03 0.10 -0.10 -0.55 8.37 7.78 3my0A1 LEU 483 HA -0.04 0.13 0.43 -0.75 4.35 4.11 3my0A1 LEU 483 HB2 -0.00 0.05 0.10 -0.04 1.64 1.75 3my0A1 LEU 483 HB3 0.01 -0.04 0.04 -0.04 1.64 1.60 3my0A1 LEU 483 HG 0.01 -0.00 -0.13 -0.04 1.64 1.47 3my0A1 LEU 483 HD13 -0.00 0.00 0.04 -0.04 0.93 0.93 3my0A1 LEU 483 HD23 0.01 0.02 -0.01 -0.04 0.89 0.88 3my0A1 ARG 484 H -0.01 0.05 -0.28 -0.55 8.46 7.66 3my0A1 ARG 484 HA -0.01 0.06 0.38 -0.75 4.34 4.02 3my0A1 ARG 484 HB2 0.02 -0.03 0.10 -0.04 1.90 1.95 3my0A1 ARG 484 HB3 0.00 0.07 0.11 -0.04 1.80 1.95 3my0A1 ARG 484 HG2 0.02 0.04 -0.00 -0.04 1.67 1.68 3my0A1 ARG 484 HG3 -0.00 0.00 -0.06 -0.04 1.67 1.57 3my0A1 ARG 484 HD2 0.01 -0.02 0.03 -0.04 3.22 3.20 3my0A1 ARG 484 HD3 0.02 0.01 0.02 -0.04 3.22 3.23 3my0A1 ILE 485 H -0.08 0.40 -0.27 -0.55 8.25 7.74 3my0A1 ILE 485 HA -0.05 0.04 0.43 -0.75 4.18 3.85 3my0A1 ILE 485 HB -0.27 0.06 0.13 -0.04 1.89 1.77 3my0A1 ILE 485 HG12 -0.08 -0.00 -0.06 -0.04 1.49 1.30 3my0A1 ILE 485 HG13 -0.10 0.05 -0.08 -0.04 1.21 1.04 3my0A1 ILE 485 HG23 -0.12 -0.00 -0.19 -0.04 0.93 0.58 3my0A1 ILE 485 HD13 -0.26 -0.01 -0.16 -0.04 0.88 0.41 3my0A1 LYS 486 H -0.11 0.70 -0.00 -0.55 8.42 8.45 3my0A1 LYS 486 HA -0.03 0.01 0.41 -0.75 4.32 3.95 3my0A1 LYS 486 HB2 -0.06 0.04 -0.01 -0.04 1.87 1.80 3my0A1 LYS 486 HB3 -0.05 0.11 0.23 -0.04 1.79 2.03 3my0A1 LYS 486 HG2 -0.01 0.00 -0.17 -0.04 1.46 1.24 3my0A1 LYS 486 HG3 -0.00 -0.04 -0.12 -0.04 1.46 1.26 3my0A1 LYS 486 HD2 0.00 -0.01 -0.03 -0.04 1.69 1.62 3my0A1 LYS 486 HD3 -0.01 -0.03 -0.00 -0.04 1.68 1.59 3my0A1 LYS 486 HE2 0.01 -0.02 -0.03 -0.04 2.99 2.92 3my0A1 LYS 486 HE3 0.01 -0.01 -0.06 -0.04 2.99 2.89 3my0A1 LYS 487 H -0.02 0.59 -0.19 -0.55 8.42 8.25 3my0A1 LYS 487 HA -0.00 -0.01 0.24 -0.75 4.32 3.80 3my0A1 LYS 487 HB2 -0.01 0.07 0.13 -0.04 1.87 2.02 3my0A1 LYS 487 HB3 -0.00 -0.03 -0.02 -0.04 1.79 1.69 3my0A1 LYS 487 HG2 0.00 -0.03 0.00 -0.04 1.46 1.39 3my0A1 LYS 487 HG3 -0.00 0.13 0.05 -0.04 1.46 1.60 3my0A1 LYS 487 HD2 0.00 -0.04 -0.10 -0.04 1.69 1.51 3my0A1 LYS 487 HD3 0.01 -0.01 -0.03 -0.04 1.68 1.61 3my0A1 LYS 487 HE2 0.01 0.00 -0.03 -0.04 2.99 2.93 3my0A1 LYS 487 HE3 0.01 -0.01 -0.05 -0.04 2.99 2.89 3my0A1 THR 488 H -0.01 0.57 -0.12 -0.55 8.28 8.17 3my0A1 THR 488 HA -0.01 -0.02 0.37 -0.75 4.39 3.98 3my0A1 THR 488 HB -0.01 0.10 0.14 -0.04 4.32 4.50 3my0A1 THR 488 HG23 -0.01 -0.02 -0.09 -0.04 1.22 1.06 3my0A1 LEU 489 H -0.01 0.56 -0.32 -0.55 8.37 8.06 3my0A1 LEU 489 HA -0.00 -0.02 0.21 -0.75 4.35 3.77 3my0A1 LEU 489 HB2 0.01 0.22 0.19 -0.04 1.64 2.01 3my0A1 LEU 489 HB3 0.01 -0.06 -0.06 -0.04 1.64 1.49 3my0A1 LEU 489 HG 0.03 0.12 -0.06 -0.04 1.64 1.69 3my0A1 LEU 489 HD13 0.10 -0.04 -0.30 -0.04 0.93 0.64 3my0A1 LEU 489 HD23 0.02 -0.02 -0.07 -0.04 0.89 0.77 3my0A1 GLN 490 H -0.00 0.47 -0.00 -0.55 8.47 8.39 3my0A1 GLN 490 HA -0.01 0.17 0.56 -0.75 4.36 4.33 3my0A1 GLN 490 HB2 -0.00 0.02 0.02 -0.04 2.15 2.14 3my0A1 GLN 490 HB3 -0.00 -0.00 0.06 -0.04 2.02 2.03 3my0A1 GLN 490 HG2 -0.00 0.00 -0.00 -0.04 2.40 2.36 3my0A1 GLN 490 HG3 0.00 0.08 0.07 -0.04 2.39 2.50 3my0A1 GLN 490 HE21 0.01 -0.04 -0.04 -0.04 6.97 6.86 3my0A1 GLN 490 HE22 0.01 -0.00 -0.03 -0.04 7.69 7.62 3my0A1 LYS 491 H -0.00 0.73 -0.13 -0.55 8.42 8.46 3my0A1 LYS 491 HA -0.00 -0.03 0.40 -0.75 4.32 3.93 3my0A1 LYS 491 HB2 -0.00 0.09 0.19 -0.04 1.87 2.11 3my0A1 LYS 491 HB3 -0.00 -0.08 0.03 -0.04 1.79 1.70 3my0A1 LYS 491 HG2 0.00 -0.07 0.04 -0.04 1.46 1.39 3my0A1 LYS 491 HG3 0.00 0.19 -0.03 -0.04 1.46 1.58 3my0A1 LYS 491 HD2 0.00 -0.01 -0.02 -0.04 1.69 1.62 3my0A1 LYS 491 HD3 0.00 -0.05 -0.03 -0.04 1.68 1.57 3my0A1 LYS 491 HE2 0.00 -0.04 -0.06 -0.04 2.99 2.85 3my0A1 LYS 491 HE3 0.00 -0.04 -0.25 -0.04 2.99 2.66 3my0A1 ILE 492 H -0.01 0.51 -0.42 -0.55 8.25 7.78 3my0A1 ILE 492 HA -0.01 0.07 0.68 -0.75 4.18 4.16 3my0A1 ILE 492 HB -0.01 -0.03 0.03 -0.04 1.89 1.84 3my0A1 ILE 492 HG12 -0.01 -0.06 0.16 -0.04 1.49 1.54 3my0A1 ILE 492 HG13 -0.01 -0.00 0.10 -0.04 1.21 1.26 3my0A1 ILE 492 HG23 -0.01 0.03 0.05 -0.04 0.93 0.96 3my0A1 ILE 492 HD13 -0.01 -0.02 0.03 -0.04 0.88 0.85 3my0A1 SER 493 H -0.01 0.88 -0.71 -0.55 8.46 8.07 3my0A1 SER 493 HA -0.01 0.08 0.21 -0.75 4.49 4.02 3my0A1 SER 493 HB2 -0.03 0.21 0.18 -0.04 3.95 4.27 3my0A1 SER 493 HB3 -0.03 -0.09 0.09 -0.04 3.93 3.87