============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 34 rings ring int. center anis. iso. PHE 12 1.000 -13.936 11.124 15.775 -99.200 -91.000 PHE 15 1.000 -9.224 9.259 6.924 -99.200 -91.000 TYR 25 0.840 -8.670 7.385 -2.061 -99.200 -91.000 HIS 28 0.900 -12.445 -0.135 7.013 -99.200 -91.000 PHE 30 1.000 -9.508 1.743 10.798 -99.200 -91.000 HIS 32 0.900 -19.807 5.891 9.846 -99.200 -91.000 HIS 35 0.900 -20.006 10.066 8.095 -99.200 -91.000 TYR 45 0.840 -16.132 10.687 37.456 -99.200 -91.000 PHE 48 1.000 -12.554 7.566 29.693 -99.200 -91.000 PHE 59 1.000 -20.230 15.536 35.045 -99.200 -91.000 PHE 67 1.000 -17.567 17.253 30.848 -99.200 -91.000 PHE 68 1.000 -22.792 15.471 24.676 -99.200 -91.000 PHE 72 1.000 -16.993 6.099 18.382 -99.200 -91.000 TRP 73 1.040 -20.907 -2.369 18.938 -99.200 -91.000 TRP6 73 1.020 -22.419 -0.892 19.978 -99.200 -91.000 PHE 86 1.000 -3.234 10.369 6.458 -99.200 -91.000 TYR 87 0.840 -3.296 2.698 9.302 -99.200 -91.000 TYR 93 0.840 -14.989 19.235 16.983 -99.200 -91.000 PHE 110 1.000 -4.489 -2.366 31.455 -99.200 -91.000 TYR 122 0.840 -5.794 29.902 15.164 -99.200 -91.000 PHE 125 1.000 -19.795 34.159 9.700 -99.200 -91.000 PHE 130 1.000 -17.712 33.003 13.934 -99.200 -91.000 TYR 132 0.840 -14.269 26.871 15.683 -99.200 -91.000 TYR 142 0.840 -0.753 2.770 22.440 -99.200 -91.000 PHE 146 1.000 -5.632 -1.177 20.374 -99.200 -91.000 HIS 148 0.900 -0.555 -2.234 11.558 -99.200 -91.000 HIS 152 0.900 -1.150 -8.674 12.376 -99.200 -91.000 TYR 157 0.840 -13.403 -15.443 22.053 -99.200 -91.000 PHE 166 1.000 -8.113 2.091 22.783 -99.200 -91.000 PHE 188 1.000 -12.965 3.391 20.659 -99.200 -91.000 HIS 195 0.900 -26.631 -2.666 7.316 -99.200 -91.000 HIS 199 0.900 -22.681 6.830 16.484 -99.200 -91.000 HIS 200 0.900 -26.488 2.010 20.935 -99.200 -91.000 TYR 202 0.840 -25.283 5.067 25.828 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3kysA1 SER 195 HA 0.02 -0.12 0.19 -0.75 4.49 3.83 3kysA1 SER 195 HB2 0.02 -0.04 0.04 -0.04 3.95 3.94 3kysA1 SER 195 HB3 0.01 0.01 0.06 -0.04 3.93 3.98 3kysA1 ILE 196 H -0.18 0.04 0.05 -0.55 8.25 7.60 3kysA1 ILE 196 HA -0.90 -0.06 0.33 -0.75 4.18 2.79 3kysA1 ILE 196 HB -0.17 -0.09 0.21 -0.04 1.89 1.80 3kysA1 ILE 196 HG12 -0.07 0.37 -0.43 -0.04 1.49 1.32 3kysA1 ILE 196 HG13 -0.04 0.09 -0.05 -0.04 1.21 1.17 3kysA1 ILE 196 HG23 -0.22 -0.03 -0.03 -0.04 0.93 0.61 3kysA1 ILE 196 HD13 -0.03 -0.06 -0.16 -0.04 0.88 0.60 3kysA1 GLY 197 H -0.75 0.10 -0.02 -0.55 8.43 7.22 3kysA1 GLY 197 HA2 -0.04 -0.10 0.39 -0.51 4.01 3.74 3kysA1 GLY 197 HA3 -0.05 0.26 1.14 -0.51 4.01 4.85 3kysA1 THR 198 H 0.06 0.20 0.28 -0.55 8.28 8.28 3kysA1 THR 198 HA 0.11 0.25 0.84 -0.75 4.39 4.84 3kysA1 THR 198 HB 0.06 -0.18 0.23 -0.04 4.32 4.38 3kysA1 THR 198 HG23 0.11 0.03 -0.10 -0.04 1.22 1.22 3kysA1 THR 199 H 0.05 0.13 0.15 -0.55 8.28 8.06 3kysA1 THR 199 HA 0.04 0.20 0.50 -0.75 4.39 4.37 3kysA1 THR 199 HB 0.04 -0.04 0.08 -0.04 4.32 4.35 3kysA1 THR 199 HG23 0.04 0.00 0.03 -0.04 1.22 1.25 3kysA1 LYS 200 H 0.03 0.04 -0.20 -0.55 8.42 7.74 3kysA1 LYS 200 HA 0.04 0.07 0.64 -0.75 4.32 4.31 3kysA1 LYS 200 HB2 0.01 0.01 0.08 -0.04 1.87 1.93 3kysA1 LYS 200 HB3 -0.01 0.01 0.02 -0.04 1.79 1.77 3kysA1 LYS 200 HG2 0.03 -0.02 0.02 -0.04 1.46 1.45 3kysA1 LYS 200 HG3 0.02 -0.01 -0.03 -0.04 1.46 1.40 3kysA1 LYS 200 HD2 -0.00 0.04 -0.01 -0.04 1.69 1.68 3kysA1 LYS 200 HD3 -0.00 -0.04 -0.01 -0.04 1.68 1.59 3kysA1 LYS 200 HE2 0.02 -0.00 -0.02 -0.04 2.99 2.94 3kysA1 LYS 200 HE3 0.01 0.02 -0.01 -0.04 2.99 2.96 3kysA1 LEU 201 H 0.02 0.30 -0.41 -0.55 8.37 7.74 3kysA1 LEU 201 HA 0.02 0.17 0.46 -0.75 4.35 4.26 3kysA1 LEU 201 HB2 -0.08 0.03 -0.49 -0.04 1.64 1.06 3kysA1 LEU 201 HB3 -0.07 0.03 -0.12 -0.04 1.64 1.44 3kysA1 LEU 201 HG -0.24 -0.09 -0.15 -0.04 1.64 1.11 3kysA1 LEU 201 HD13 -0.32 -0.00 -0.29 -0.04 0.93 0.28 3kysA1 LEU 201 HD23 -0.13 -0.00 -0.08 -0.04 0.89 0.64 3kysA1 ARG 202 H 0.09 0.24 0.28 -0.55 8.46 8.52 3kysA1 ARG 202 HA 0.02 0.32 1.13 -0.75 4.34 5.06 3kysA1 ARG 202 HB2 0.06 -0.11 0.13 -0.04 1.90 1.94 3kysA1 ARG 202 HB3 0.03 0.09 -0.12 -0.04 1.80 1.76 3kysA1 ARG 202 HG2 0.02 0.17 -0.11 -0.04 1.67 1.71 3kysA1 ARG 202 HG3 0.03 0.15 -0.32 -0.04 1.67 1.49 3kysA1 ARG 202 HD2 0.03 -0.07 -0.08 -0.04 3.22 3.06 3kysA1 ARG 202 HD3 0.03 -0.02 -0.09 -0.04 3.22 3.09 3kysA1 LEU 203 H 0.02 0.71 0.30 -0.55 8.37 8.85 3kysA1 LEU 203 HA 0.14 0.02 0.76 -0.75 4.35 4.52 3kysA1 LEU 203 HB2 0.14 -0.08 0.01 -0.04 1.64 1.67 3kysA1 LEU 203 HB3 -0.03 0.06 0.16 -0.04 1.64 1.79 3kysA1 LEU 203 HG 0.02 0.03 -0.46 -0.04 1.64 1.20 3kysA1 LEU 203 HD13 0.05 -0.00 -0.11 -0.04 0.93 0.83 3kysA1 LEU 203 HD23 0.01 -0.03 -0.17 -0.04 0.89 0.66 3kysA1 VAL 204 H -0.07 0.66 0.47 -0.55 8.24 8.75 3kysA1 VAL 204 HA -0.01 0.14 0.66 -0.75 4.13 4.17 3kysA1 VAL 204 HB -0.03 0.03 -0.02 -0.04 2.12 2.06 3kysA1 VAL 204 HG13 -0.03 -0.02 -0.18 -0.04 0.97 0.69 3kysA1 VAL 204 HG23 0.01 0.00 -0.13 -0.04 0.95 0.80 3kysA1 GLU 205 H -0.09 0.24 0.32 -0.55 8.60 8.52 3kysA1 GLU 205 HA 0.04 0.44 0.54 -0.75 4.29 4.55 3kysA1 GLU 205 HB2 -0.13 0.17 0.21 -0.04 2.09 2.30 3kysA1 GLU 205 HB3 -0.08 -0.04 -0.15 -0.04 1.99 1.67 3kysA1 GLU 205 HG2 -0.06 -0.08 -0.14 -0.04 2.34 2.02 3kysA1 GLU 205 HG3 -0.03 -0.04 -0.55 -0.04 2.34 1.68 3kysA1 PHE 206 H 0.25 0.59 0.34 -0.55 8.34 8.96 3kysA1 PHE 206 HA 0.02 0.23 0.95 -0.75 4.62 5.07 3kysA1 PHE 206 HB2 0.02 0.03 -0.10 -0.04 3.15 3.06 3kysA1 PHE 206 HB3 0.08 -0.07 -0.00 -0.04 3.06 3.03 3kysA1 PHE 206 HD2 0.06 -0.04 -0.26 -0.04 7.28 6.99 3kysA1 PHE 206 HE2 -0.00 -0.02 -0.19 -0.04 7.38 7.12 3kysA1 PHE 206 HZ 0.05 -0.01 -0.15 -0.04 7.32 7.16 3kysA1 SER 207 H -0.92 0.39 0.27 -0.55 8.46 7.65 3kysA1 SER 207 HA 0.08 0.20 0.95 -0.75 4.49 4.97 3kysA1 SER 207 HB2 0.17 0.05 -0.38 -0.04 3.95 3.74 3kysA1 SER 207 HB3 0.09 -0.10 0.02 -0.04 3.93 3.90 3kysA1 ALA 208 H 0.07 0.54 0.38 -0.55 8.40 8.84 3kysA1 ALA 208 HA -0.18 0.33 1.08 -0.75 4.34 4.81 3kysA1 ALA 208 HB3 0.04 -0.02 0.08 -0.04 1.41 1.47 3kysA1 PHE 209 H -0.42 0.61 0.41 -0.55 8.34 8.39 3kysA1 PHE 209 HA -0.24 0.15 1.17 -0.75 4.62 4.95 3kysA1 PHE 209 HB2 -0.11 0.05 -0.05 -0.04 3.15 3.00 3kysA1 PHE 209 HB3 -0.08 -0.05 -0.34 -0.04 3.06 2.56 3kysA1 PHE 209 HD2 -0.01 -0.01 -0.41 -0.04 7.28 6.81 3kysA1 PHE 209 HE2 0.22 -0.00 -0.23 -0.04 7.38 7.33 3kysA1 PHE 209 HZ 0.27 -0.02 -0.19 -0.04 7.32 7.34 3kysA1 LEU 210 H -0.09 0.62 0.37 -0.55 8.37 8.73 3kysA1 LEU 210 HA -0.14 0.27 0.96 -0.75 4.35 4.68 3kysA1 LEU 210 HB2 -0.15 -0.02 -0.04 -0.04 1.64 1.39 3kysA1 LEU 210 HB3 -0.15 -0.06 0.07 -0.04 1.64 1.46 3kysA1 LEU 210 HG -0.97 -0.02 -0.09 -0.04 1.64 0.52 3kysA1 LEU 210 HD13 -0.08 -0.00 -0.18 -0.04 0.93 0.63 3kysA1 LEU 210 HD23 -0.48 0.04 -0.24 -0.04 0.89 0.17 3kysA1 GLU 211 H 0.13 0.59 0.30 -0.55 8.60 9.07 3kysA1 GLU 211 HA -0.17 0.39 1.20 -0.75 4.29 4.97 3kysA1 GLU 211 HB2 0.28 -0.04 0.19 -0.04 2.09 2.47 3kysA1 GLU 211 HB3 0.04 0.02 0.00 -0.04 1.99 2.02 3kysA1 GLU 211 HG2 0.00 0.02 -0.01 -0.04 2.34 2.31 3kysA1 GLU 211 HG3 0.19 -0.07 -0.10 -0.04 2.34 2.33 3kysA1 GLN 212 H -0.28 0.61 0.40 -0.55 8.47 8.65 3kysA1 GLN 212 HA -0.03 0.55 0.98 -0.75 4.36 5.11 3kysA1 GLN 212 HB2 -0.10 -0.09 0.02 -0.04 2.15 1.94 3kysA1 GLN 212 HB3 -0.04 0.03 -0.09 -0.04 2.02 1.87 3kysA1 GLN 212 HG2 -0.09 0.13 -0.39 -0.04 2.40 2.00 3kysA1 GLN 212 HG3 -0.11 -0.03 -0.44 -0.04 2.39 1.76 3kysA1 GLN 212 HE21 -0.05 0.37 0.10 -0.04 6.97 7.35 3kysA1 GLN 212 HE22 -0.09 -0.05 -0.11 -0.04 7.69 7.39 3kysA1 GLN 213 H 0.01 0.50 0.16 -0.55 8.47 8.59 3kysA1 GLN 213 HA 0.03 0.28 1.07 -0.75 4.36 4.98 3kysA1 GLN 213 HB2 0.11 -0.04 0.00 -0.04 2.15 2.19 3kysA1 GLN 213 HB3 0.05 -0.07 0.23 -0.04 2.02 2.19 3kysA1 GLN 213 HG2 0.05 -0.13 -0.08 -0.04 2.40 2.19 3kysA1 GLN 213 HG3 0.07 0.44 0.20 -0.04 2.39 3.07 3kysA1 GLN 213 HE21 0.04 -0.05 -0.06 -0.04 6.97 6.85 3kysA1 GLN 213 HE22 0.05 0.10 -0.05 -0.04 7.69 7.75 3kysA1 ARG 214 H -0.00 0.17 -0.07 -0.55 8.46 8.01 3kysA1 ARG 214 HA 0.01 0.08 0.42 -0.75 4.34 4.09 3kysA1 ARG 214 HB2 -0.01 0.01 0.06 -0.04 1.90 1.92 3kysA1 ARG 214 HB3 0.00 -0.05 0.07 -0.04 1.80 1.78 3kysA1 ARG 214 HG2 0.00 0.05 0.02 -0.04 1.67 1.70 3kysA1 ARG 214 HG3 -0.00 -0.01 -0.00 -0.04 1.67 1.62 3kysA1 ARG 214 HD2 0.01 -0.05 -0.20 -0.04 3.22 2.94 3kysA1 ARG 214 HD3 0.00 -0.00 -0.11 -0.04 3.22 3.07 3kysA1 ASP 215 H 0.02 0.25 -0.12 -0.55 8.40 8.00 3kysA1 ASP 215 HA 0.02 0.20 0.46 -0.75 4.63 4.55 3kysA1 ASP 215 HB2 0.01 0.03 0.17 -0.04 2.71 2.89 3kysA1 ASP 215 HB3 0.01 0.20 -0.02 -0.04 2.70 2.85 3kysA1 PRO 216 HA 0.02 0.15 0.41 -0.51 4.44 4.51 3kysA1 PRO 216 HB2 0.01 0.02 0.00 -0.04 2.28 2.27 3kysA1 PRO 216 HB3 0.01 0.04 0.13 -0.04 2.02 2.16 3kysA1 PRO 216 HG2 0.01 0.04 0.08 -0.04 2.03 2.11 3kysA1 PRO 216 HG3 0.01 0.06 0.07 -0.04 2.03 2.13 3kysA1 PRO 216 HD2 0.01 0.09 0.19 -0.04 3.68 3.93 3kysA1 PRO 216 HD3 0.01 0.17 0.21 -0.04 3.65 4.00 3kysA1 ASP 217 H 0.02 -0.02 -0.53 -0.55 8.40 7.32 3kysA1 ASP 217 HA 0.01 0.24 0.88 -0.75 4.63 5.01 3kysA1 ASP 217 HB2 0.01 -0.03 -0.03 -0.04 2.71 2.62 3kysA1 ASP 217 HB3 0.01 0.01 0.07 -0.04 2.70 2.75 3kysA1 SER 218 H 0.03 0.36 -0.10 -0.55 8.46 8.20 3kysA1 SER 218 HA 0.04 0.21 0.97 -0.75 4.49 4.96 3kysA1 SER 218 HB2 0.02 -0.18 0.10 -0.04 3.95 3.85 3kysA1 SER 218 HB3 0.01 0.05 -0.01 -0.04 3.93 3.94 3kysA1 TYR 219 H 0.11 0.27 0.21 -0.55 8.29 8.33 3kysA1 TYR 219 HA -0.01 0.25 0.92 -0.75 4.56 4.96 3kysA1 TYR 219 HB2 -0.02 0.06 -0.11 -0.04 3.06 2.95 3kysA1 TYR 219 HB3 -0.02 -0.02 0.03 -0.04 2.98 2.92 3kysA1 TYR 219 HD2 -0.02 0.01 -0.14 -0.04 7.15 6.95 3kysA1 TYR 219 HE2 -0.04 -0.02 -0.12 -0.04 6.85 6.63 3kysA1 ASN 220 H -0.65 0.44 0.32 -0.55 8.53 8.10 3kysA1 ASN 220 HA -0.23 0.15 0.99 -0.75 4.76 4.92 3kysA1 ASN 220 HB2 -0.14 -0.01 -0.07 -0.04 2.88 2.61 3kysA1 ASN 220 HB3 -0.18 -0.05 0.07 -0.04 2.79 2.59 3kysA1 ASN 220 HD21 -0.07 0.00 -0.01 -0.04 7.03 6.91 3kysA1 ASN 220 HD22 -0.08 -0.03 -0.04 -0.04 7.74 7.56 3kysA1 LYS 221 H -0.18 0.24 0.18 -0.55 8.42 8.10 3kysA1 LYS 221 HA -0.19 0.34 1.06 -0.75 4.32 4.78 3kysA1 LYS 221 HB2 -0.13 -0.03 -0.08 -0.04 1.87 1.59 3kysA1 LYS 221 HB3 -0.08 -0.01 0.07 -0.04 1.79 1.73 3kysA1 LYS 221 HG2 -0.14 0.04 -0.19 -0.04 1.46 1.13 3kysA1 LYS 221 HG3 -0.24 -0.01 -0.10 -0.04 1.46 1.07 3kysA1 LYS 221 HD2 -0.12 -0.00 -0.10 -0.04 1.69 1.43 3kysA1 LYS 221 HD3 -0.17 -0.02 -0.20 -0.04 1.68 1.24 3kysA1 LYS 221 HE2 -0.40 -0.01 -0.14 -0.04 2.99 2.40 3kysA1 LYS 221 HE3 -1.24 -0.01 -0.18 -0.04 2.99 1.52 3kysA1 HIS 222 H -0.05 0.68 0.30 -0.55 8.41 8.79 3kysA1 HIS 222 HA -0.14 0.17 1.00 -0.75 4.63 4.90 3kysA1 HIS 222 HB2 -0.17 0.01 -0.02 -0.04 3.26 3.03 3kysA1 HIS 222 HB3 -0.30 -0.03 0.11 -0.04 3.20 2.93 3kysA1 HIS 222 HD2 -0.10 -0.05 0.07 -0.04 6.97 6.84 3kysA1 HIS 222 HE1 -0.08 0.27 -0.26 -0.04 7.75 7.63 3kysA1 LEU 223 H -0.37 0.18 0.14 -0.55 8.37 7.78 3kysA1 LEU 223 HA -0.19 0.19 1.00 -0.75 4.35 4.59 3kysA1 LEU 223 HB2 -0.16 -0.04 0.12 -0.04 1.64 1.52 3kysA1 LEU 223 HB3 -0.02 0.06 -0.06 -0.04 1.64 1.58 3kysA1 LEU 223 HG -0.15 -0.02 -0.10 -0.04 1.64 1.33 3kysA1 LEU 223 HD13 -0.33 0.00 -0.06 -0.04 0.93 0.49 3kysA1 LEU 223 HD23 -0.00 0.01 -0.16 -0.04 0.89 0.69 3kysA1 PHE 224 H -0.11 0.61 0.40 -0.55 8.34 8.69 3kysA1 PHE 224 HA -0.09 0.31 0.78 -0.75 4.62 4.86 3kysA1 PHE 224 HB2 -0.04 -0.04 0.08 -0.04 3.15 3.11 3kysA1 PHE 224 HB3 -0.02 -0.06 -0.02 -0.04 3.06 2.92 3kysA1 PHE 224 HD2 0.02 0.06 -0.18 -0.04 7.28 7.14 3kysA1 PHE 224 HE2 0.09 0.04 -0.19 -0.04 7.38 7.28 3kysA1 PHE 224 HZ 0.18 -0.01 -0.13 -0.04 7.32 7.32 3kysA1 VAL 225 H 0.15 0.31 0.28 -0.55 8.24 8.43 3kysA1 VAL 225 HA 0.10 0.15 0.54 -0.75 4.13 4.16 3kysA1 VAL 225 HB -0.20 0.04 0.01 -0.04 2.12 1.93 3kysA1 VAL 225 HG13 0.03 0.00 -0.26 -0.04 0.97 0.70 3kysA1 VAL 225 HG23 -0.16 -0.01 -0.22 -0.04 0.95 0.51 3kysA1 HIS 226 H -0.12 0.30 0.07 -0.55 8.41 8.11 3kysA1 HIS 226 HA 0.17 0.23 0.62 -0.75 4.63 4.90 3kysA1 HIS 226 HB2 -0.53 0.07 -0.02 -0.04 3.26 2.74 3kysA1 HIS 226 HB3 -0.15 0.04 -0.04 -0.04 3.20 3.01 3kysA1 HIS 226 HD2 -0.06 -0.03 -0.31 -0.04 6.97 6.53 3kysA1 HIS 226 HE1 -0.02 0.02 -0.06 -0.04 7.75 7.65 3kysA1 ILE 227 H 0.37 0.72 0.28 -0.55 8.25 9.07 3kysA1 ILE 227 HA 0.05 0.14 0.88 -0.75 4.18 4.49 3kysA1 ILE 227 HB 0.20 -0.07 0.01 -0.04 1.89 1.99 3kysA1 ILE 227 HG12 -0.71 0.04 -0.13 -0.04 1.49 0.65 3kysA1 ILE 227 HG13 0.04 -0.06 -0.56 -0.04 1.21 0.58 3kysA1 ILE 227 HG23 0.02 0.02 -0.28 -0.04 0.93 0.65 3kysA1 ILE 227 HD13 -0.08 -0.00 -0.18 -0.04 0.88 0.57 3kysA1 GLY 228 H 0.25 0.10 0.06 -0.55 8.43 8.28 3kysA1 GLY 228 HA2 0.11 -0.00 0.36 -0.51 4.01 3.97 3kysA1 GLY 228 HA3 0.07 0.36 0.67 -0.51 4.01 4.60 3kysA1 HIS 229 H 0.24 0.16 0.01 -0.55 8.41 8.28 3kysA1 HIS 229 HA 0.04 0.26 0.56 -0.75 4.63 4.74 3kysA1 HIS 229 HB2 0.19 -0.02 -0.10 -0.04 3.26 3.28 3kysA1 HIS 229 HB3 0.02 0.01 -0.01 -0.04 3.20 3.18 3kysA1 HIS 229 HD2 0.21 -0.24 -1.13 -0.04 6.97 5.77 3kysA1 HIS 229 HE1 -0.04 -0.04 -0.09 -0.04 7.75 7.54 3kysA1 LEU 239 HA 0.01 -0.08 0.33 -0.75 4.35 3.85 3kysA1 LEU 239 HB2 0.07 -0.04 0.11 -0.04 1.64 1.74 3kysA1 LEU 239 HB3 0.08 0.04 0.00 -0.04 1.64 1.72 3kysA1 LEU 239 HG 0.06 -0.00 0.08 -0.04 1.64 1.74 3kysA1 LEU 239 HD13 0.17 -0.02 -0.04 -0.04 0.93 1.00 3kysA1 LEU 239 HD23 0.01 0.04 0.12 -0.04 0.89 1.02 3kysA1 GLU 240 H 0.03 0.06 0.17 -0.55 8.60 8.32 3kysA1 GLU 240 HA 0.08 0.04 0.59 -0.75 4.29 4.25 3kysA1 GLU 240 HB2 0.29 -0.01 0.10 -0.04 2.09 2.42 3kysA1 GLU 240 HB3 0.22 0.04 0.09 -0.04 1.99 2.30 3kysA1 GLU 240 HG2 0.07 0.00 0.09 -0.04 2.34 2.46 3kysA1 GLU 240 HG3 0.07 0.01 0.10 -0.04 2.34 2.47 3kysA1 SER 241 H 0.07 0.10 0.23 -0.55 8.46 8.31 3kysA1 SER 241 HA 0.08 0.25 1.06 -0.75 4.49 5.12 3kysA1 SER 241 HB2 -0.00 0.08 0.08 -0.04 3.95 4.07 3kysA1 SER 241 HB3 0.02 0.06 0.02 -0.04 3.93 3.99 3kysA1 VAL 242 H -0.04 0.66 0.26 -0.55 8.24 8.58 3kysA1 VAL 242 HA -0.11 0.12 0.82 -0.75 4.13 4.21 3kysA1 VAL 242 HB -0.14 -0.01 -0.13 -0.04 2.12 1.81 3kysA1 VAL 242 HG13 -0.19 -0.00 -0.25 -0.04 0.97 0.49 3kysA1 VAL 242 HG23 -0.39 0.01 -0.30 -0.04 0.95 0.22 3kysA1 ASP 243 H -0.12 0.17 0.10 -0.55 8.40 7.99 3kysA1 ASP 243 HA -0.16 0.40 0.65 -0.75 4.63 4.76 3kysA1 ASP 243 HB2 -0.09 0.07 0.11 -0.04 2.71 2.76 3kysA1 ASP 243 HB3 -0.12 0.00 0.17 -0.04 2.70 2.71 3kysA1 ILE 244 H -0.38 0.55 0.32 -0.55 8.25 8.19 3kysA1 ILE 244 HA -0.44 0.12 0.18 -0.75 4.18 3.28 3kysA1 ILE 244 HB -1.24 -0.03 -0.14 -0.04 1.89 0.44 3kysA1 ILE 244 HG12 -1.91 0.09 -0.19 -0.04 1.49 -0.57 3kysA1 ILE 244 HG13 -0.64 0.17 -0.02 -0.04 1.21 0.68 3kysA1 ILE 244 HG23 -0.73 0.02 -0.08 -0.04 0.93 0.10 3kysA1 ILE 244 HD13 -0.35 -0.11 -0.05 -0.04 0.88 0.33 3kysA1 ARG 245 H -0.36 0.06 -0.25 -0.55 8.46 7.36 3kysA1 ARG 245 HA -0.30 0.05 0.34 -0.75 4.34 3.67 3kysA1 ARG 245 HB2 -0.10 0.04 -0.04 -0.04 1.90 1.76 3kysA1 ARG 245 HB3 -0.01 0.07 0.05 -0.04 1.80 1.87 3kysA1 ARG 245 HG2 -0.01 0.04 0.05 -0.04 1.67 1.71 3kysA1 ARG 245 HG3 -0.11 -0.09 0.07 -0.04 1.67 1.50 3kysA1 ARG 245 HD2 -0.00 0.08 0.00 -0.04 3.22 3.26 3kysA1 ARG 245 HD3 0.05 0.07 0.02 -0.04 3.22 3.32 3kysA1 GLN 246 H -0.20 0.55 -0.45 -0.55 8.47 7.82 3kysA1 GLN 246 HA -0.07 0.06 0.40 -0.75 4.36 4.00 3kysA1 GLN 246 HB2 -0.13 0.12 0.01 -0.04 2.15 2.11 3kysA1 GLN 246 HB3 -0.09 0.01 0.10 -0.04 2.02 2.01 3kysA1 GLN 246 HG2 -0.11 -0.14 0.02 -0.04 2.40 2.14 3kysA1 GLN 246 HG3 -0.10 -0.03 0.05 -0.04 2.39 2.26 3kysA1 GLN 246 HE21 -0.04 0.03 -0.02 -0.04 6.97 6.89 3kysA1 GLN 246 HE22 -0.06 -0.08 -0.02 -0.04 7.69 7.49 3kysA1 ILE 247 H -0.20 0.39 -0.42 -0.55 8.25 7.47 3kysA1 ILE 247 HA -0.01 0.21 0.84 -0.75 4.18 4.46 3kysA1 ILE 247 HB -0.14 0.02 -0.07 -0.04 1.89 1.67 3kysA1 ILE 247 HG12 0.01 -0.01 -0.14 -0.04 1.49 1.31 3kysA1 ILE 247 HG13 0.02 0.04 -0.04 -0.04 1.21 1.19 3kysA1 ILE 247 HG23 0.18 -0.01 -0.22 -0.04 0.93 0.83 3kysA1 ILE 247 HD13 -0.09 0.06 -0.39 -0.04 0.88 0.42 3kysA1 TYR 248 H -0.13 0.19 0.06 -0.55 8.29 7.87 3kysA1 TYR 248 HA 0.07 0.01 0.26 -0.75 4.56 4.14 3kysA1 TYR 248 HB2 -0.01 0.06 0.09 -0.04 3.06 3.16 3kysA1 TYR 248 HB3 0.01 0.04 -0.06 -0.04 2.98 2.93 3kysA1 TYR 248 HD2 -0.03 0.03 -0.04 -0.04 7.15 7.07 3kysA1 TYR 248 HE2 -0.10 0.01 -0.18 -0.04 6.85 6.53 3kysA1 ASP 249 H 0.10 0.11 -0.44 -0.55 8.40 7.62 3kysA1 ASP 249 HA 0.07 0.14 0.41 -0.75 4.63 4.49 3kysA1 ASP 249 HB2 0.03 0.02 0.03 -0.04 2.71 2.75 3kysA1 ASP 249 HB3 0.05 -0.05 0.01 -0.04 2.70 2.66 3kysA1 LYS 250 H 0.04 0.58 -0.24 -0.55 8.42 8.24 3kysA1 LYS 250 HA -0.19 0.04 0.46 -0.75 4.32 3.88 3kysA1 LYS 250 HB2 -0.14 0.21 0.11 -0.04 1.87 2.01 3kysA1 LYS 250 HB3 -0.64 -0.04 0.04 -0.04 1.79 1.11 3kysA1 LYS 250 HG2 -0.10 -0.06 -0.06 -0.04 1.46 1.21 3kysA1 LYS 250 HG3 -0.08 -0.01 0.05 -0.04 1.46 1.38 3kysA1 LYS 250 HD2 -0.15 -0.03 0.04 -0.04 1.69 1.51 3kysA1 LYS 250 HD3 -0.24 -0.01 0.04 -0.04 1.68 1.42 3kysA1 LYS 250 HE2 -0.06 -0.09 0.02 -0.04 2.99 2.82 3kysA1 LYS 250 HE3 -0.06 0.11 0.12 -0.04 2.99 3.11 3kysA1 PHE 251 H 0.12 0.38 -0.48 -0.55 8.34 7.80 3kysA1 PHE 251 HA -0.01 0.10 0.70 -0.75 4.62 4.64 3kysA1 PHE 251 HB2 0.05 -0.03 -0.06 -0.04 3.15 3.08 3kysA1 PHE 251 HB3 0.02 -0.06 -0.00 -0.04 3.06 2.98 3kysA1 PHE 251 HD2 -0.01 0.03 -0.20 -0.04 7.28 7.05 3kysA1 PHE 251 HE2 -0.06 -0.03 -0.27 -0.04 7.38 6.98 3kysA1 PHE 251 HZ -0.07 -0.01 -0.15 -0.04 7.32 7.06 3kysA1 PRO 252 HA 0.04 0.15 0.48 -0.51 4.44 4.60 3kysA1 PRO 252 HB2 0.05 -0.06 -0.03 -0.04 2.28 2.20 3kysA1 PRO 252 HB3 0.03 -0.04 0.11 -0.04 2.02 2.07 3kysA1 PRO 252 HG2 0.06 0.01 -0.03 -0.04 2.03 2.02 3kysA1 PRO 252 HG3 0.03 -0.05 -0.03 -0.04 2.03 1.94 3kysA1 PRO 252 HD2 0.23 0.01 0.08 -0.04 3.68 3.97 3kysA1 PRO 252 HD3 0.11 0.15 -0.07 -0.04 3.65 3.80 3kysA1 GLU 253 H 0.02 0.04 0.22 -0.55 8.60 8.33 3kysA1 GLU 253 HA -0.02 0.07 0.95 -0.75 4.29 4.54 3kysA1 GLU 253 HB2 -0.01 0.00 0.05 -0.04 2.09 2.09 3kysA1 GLU 253 HB3 -0.04 -0.05 0.12 -0.04 1.99 1.97 3kysA1 GLU 253 HG2 0.04 0.36 -0.19 -0.04 2.34 2.51 3kysA1 GLU 253 HG3 0.01 -0.03 -0.04 -0.04 2.34 2.24 3kysA1 LYS 254 H 0.00 -0.01 0.04 -0.55 8.42 7.89 3kysA1 LYS 254 HA -0.02 0.20 0.64 -0.75 4.32 4.38 3kysA1 LYS 254 HB2 -0.00 0.05 0.12 -0.04 1.87 2.00 3kysA1 LYS 254 HB3 -0.01 -0.13 0.23 -0.04 1.79 1.84 3kysA1 LYS 254 HG2 -0.01 0.06 0.01 -0.04 1.46 1.48 3kysA1 LYS 254 HG3 -0.00 -0.07 0.02 -0.04 1.46 1.37 3kysA1 LYS 254 HD2 -0.01 0.04 0.02 -0.04 1.69 1.70 3kysA1 LYS 254 HD3 -0.00 0.02 0.04 -0.04 1.68 1.70 3kysA1 LYS 254 HE2 -0.01 -0.04 0.06 -0.04 2.99 2.96 3kysA1 LYS 254 HE3 -0.01 0.01 0.03 -0.04 2.99 2.98 3kysA1 LYS 255 H -0.01 0.14 0.11 -0.55 8.42 8.10 3kysA1 LYS 255 HA -0.01 0.03 0.41 -0.75 4.32 4.00 3kysA1 LYS 255 HB2 -0.01 0.01 0.11 -0.04 1.87 1.95 3kysA1 LYS 255 HB3 -0.00 0.01 0.13 -0.04 1.79 1.89 3kysA1 LYS 255 HG2 -0.00 0.04 -0.22 -0.04 1.46 1.23 3kysA1 LYS 255 HG3 -0.01 -0.02 0.01 -0.04 1.46 1.40 3kysA1 LYS 255 HD2 -0.00 0.03 -0.03 -0.04 1.69 1.64 3kysA1 LYS 255 HD3 -0.01 -0.00 0.00 -0.04 1.68 1.63 3kysA1 LYS 255 HE2 -0.00 0.02 -0.01 -0.04 2.99 2.95 3kysA1 LYS 255 HE3 -0.00 -0.03 0.01 -0.04 2.99 2.92 3kysA1 GLY 256 H -0.00 0.13 0.18 -0.55 8.43 8.19 3kysA1 GLY 256 HA2 0.01 0.02 0.28 -0.51 4.01 3.81 3kysA1 GLY 256 HA3 0.01 0.12 0.46 -0.51 4.01 4.09 3kysA1 GLY 257 H 0.00 0.31 -0.25 -0.55 8.43 7.95 3kysA1 GLY 257 HA2 0.03 0.14 0.28 -0.51 4.01 3.95 3kysA1 GLY 257 HA3 0.01 0.09 0.06 -0.51 4.01 3.66 3kysA1 LEU 258 H 0.06 0.40 0.08 -0.55 8.37 8.38 3kysA1 LEU 258 HA 0.13 0.07 0.33 -0.75 4.35 4.12 3kysA1 LEU 258 HB2 -0.02 0.04 0.04 -0.04 1.64 1.66 3kysA1 LEU 258 HB3 0.14 0.11 0.06 -0.04 1.64 1.91 3kysA1 LEU 258 HG 0.26 -0.04 -0.34 -0.04 1.64 1.48 3kysA1 LEU 258 HD13 0.18 -0.01 -0.05 -0.04 0.93 1.00 3kysA1 LEU 258 HD23 -0.17 0.02 -0.14 -0.04 0.89 0.56 3kysA1 LYS 259 H -0.08 0.23 -0.15 -0.55 8.42 7.87 3kysA1 LYS 259 HA -0.20 0.04 0.34 -0.75 4.32 3.74 3kysA1 LYS 259 HB2 -0.74 0.05 0.08 -0.04 1.87 1.22 3kysA1 LYS 259 HB3 -0.27 0.05 0.02 -0.04 1.79 1.54 3kysA1 LYS 259 HG2 -0.28 0.01 -0.13 -0.04 1.46 1.03 3kysA1 LYS 259 HG3 -1.06 -0.06 -0.00 -0.04 1.46 0.30 3kysA1 LYS 259 HD2 -0.54 0.03 -0.01 -0.04 1.69 1.12 3kysA1 LYS 259 HD3 -0.25 0.05 -0.04 -0.04 1.68 1.41 3kysA1 LYS 259 HE2 -0.22 -0.06 -0.02 -0.04 2.99 2.64 3kysA1 LYS 259 HE3 -0.13 0.03 -0.02 -0.04 2.99 2.82 3kysA1 GLU 260 H -0.05 0.10 -0.34 -0.55 8.60 7.78 3kysA1 GLU 260 HA -0.03 0.06 0.36 -0.75 4.29 3.93 3kysA1 GLU 260 HB2 -0.02 0.03 0.08 -0.04 2.09 2.13 3kysA1 GLU 260 HB3 0.01 0.08 0.04 -0.04 1.99 2.07 3kysA1 GLU 260 HG2 -0.00 0.05 -0.17 -0.04 2.34 2.18 3kysA1 GLU 260 HG3 -0.02 0.03 0.01 -0.04 2.34 2.32 3kysA1 LEU 261 H 0.06 0.65 -0.20 -0.55 8.37 8.33 3kysA1 LEU 261 HA 0.10 -0.03 0.32 -0.75 4.35 3.99 3kysA1 LEU 261 HB2 0.19 0.11 0.05 -0.04 1.64 1.95 3kysA1 LEU 261 HB3 0.52 0.01 -0.12 -0.04 1.64 2.01 3kysA1 LEU 261 HG 0.15 -0.05 -0.07 -0.04 1.64 1.63 3kysA1 LEU 261 HD13 0.06 -0.02 -0.06 -0.04 0.93 0.86 3kysA1 LEU 261 HD23 0.07 0.03 -0.19 -0.04 0.89 0.76 3kysA1 PHE 262 H 0.08 0.73 -0.13 -0.55 8.34 8.46 3kysA1 PHE 262 HA -1.28 0.04 0.15 -0.75 4.62 2.77 3kysA1 PHE 262 HB2 -0.54 -0.02 0.01 -0.04 3.15 2.56 3kysA1 PHE 262 HB3 -0.13 0.00 0.02 -0.04 3.06 2.91 3kysA1 PHE 262 HD2 -0.73 0.02 -0.14 -0.04 7.28 6.39 3kysA1 PHE 262 HE2 -0.15 0.09 -0.03 -0.04 7.38 7.24 3kysA1 PHE 262 HZ -0.13 -0.15 -0.05 -0.04 7.32 6.94 3kysA1 GLY 263 H -0.00 0.42 -0.35 -0.55 8.43 7.95 3kysA1 GLY 263 HA2 -0.13 -0.08 0.40 -0.51 4.01 3.69 3kysA1 GLY 263 HA3 -0.04 -0.03 0.29 -0.51 4.01 3.71 3kysA1 LYS 264 H -0.06 0.37 -0.21 -0.55 8.42 7.98 3kysA1 LYS 264 HA -0.06 0.02 0.63 -0.75 4.32 4.16 3kysA1 LYS 264 HB2 -0.02 -0.06 0.06 -0.04 1.87 1.81 3kysA1 LYS 264 HB3 0.01 -0.03 0.22 -0.04 1.79 1.95 3kysA1 LYS 264 HG2 -0.01 0.02 -0.27 -0.04 1.46 1.16 3kysA1 LYS 264 HG3 -0.01 -0.05 -0.02 -0.04 1.46 1.33 3kysA1 LYS 264 HD2 0.01 -0.03 -0.02 -0.04 1.69 1.60 3kysA1 LYS 264 HD3 0.03 -0.04 0.04 -0.04 1.68 1.66 3kysA1 LYS 264 HE2 0.00 -0.07 -0.05 -0.04 2.99 2.83 3kysA1 LYS 264 HE3 -0.00 -0.01 -0.06 -0.04 2.99 2.88 3kysA1 GLY 265 H 0.05 0.29 0.15 -0.55 8.43 8.37 3kysA1 GLY 265 HA2 0.03 -0.05 0.23 -0.51 4.01 3.70 3kysA1 GLY 265 HA3 0.16 -0.04 0.31 -0.51 4.01 3.93 3kysA1 PRO 266 HA -0.03 0.03 0.52 -0.51 4.44 4.46 3kysA1 PRO 266 HB2 0.06 -0.05 0.08 -0.04 2.28 2.33 3kysA1 PRO 266 HB3 0.02 -0.01 0.11 -0.04 2.02 2.10 3kysA1 PRO 266 HG2 0.02 0.11 0.11 -0.04 2.03 2.22 3kysA1 PRO 266 HG3 0.01 0.02 0.11 -0.04 2.03 2.13 3kysA1 PRO 266 HD2 0.06 0.21 0.22 -0.04 3.68 4.13 3kysA1 PRO 266 HD3 0.02 0.07 0.20 -0.04 3.65 3.90 3kysA1 GLN 267 H -0.12 0.14 0.25 -0.55 8.47 8.19 3kysA1 GLN 267 HA -0.35 0.17 0.42 -0.75 4.36 3.85 3kysA1 GLN 267 HB2 -0.14 -0.06 0.15 -0.04 2.15 2.05 3kysA1 GLN 267 HB3 -0.17 -0.02 0.13 -0.04 2.02 1.93 3kysA1 GLN 267 HG2 -1.28 0.22 0.06 -0.04 2.40 1.37 3kysA1 GLN 267 HG3 -0.39 0.07 0.13 -0.04 2.39 2.16 3kysA1 GLN 267 HE21 -0.12 -0.15 0.01 -0.04 6.97 6.68 3kysA1 GLN 267 HE22 -0.37 0.23 0.03 -0.04 7.69 7.55 3kysA1 ASN 268 H 0.01 0.03 -0.19 -0.55 8.53 7.83 3kysA1 ASN 268 HA -0.06 0.25 0.67 -0.75 4.76 4.86 3kysA1 ASN 268 HB2 0.01 0.08 0.16 -0.04 2.88 3.09 3kysA1 ASN 268 HB3 -0.00 -0.04 0.09 -0.04 2.79 2.79 3kysA1 ASN 268 HD21 0.05 -0.09 0.01 -0.04 7.03 6.97 3kysA1 ASN 268 HD22 0.06 0.08 0.04 -0.04 7.74 7.87 3kysA1 ALA 269 H 0.16 0.33 -0.59 -0.55 8.40 7.75 3kysA1 ALA 269 HA 0.23 0.13 0.72 -0.75 4.34 4.66 3kysA1 ALA 269 HB3 -0.01 0.02 -0.06 -0.04 1.41 1.33 3kysA1 PHE 270 H 0.10 0.31 -0.29 -0.55 8.34 7.90 3kysA1 PHE 270 HA 0.07 0.23 1.01 -0.75 4.62 5.18 3kysA1 PHE 270 HB2 0.15 0.23 0.18 -0.04 3.15 3.67 3kysA1 PHE 270 HB3 0.03 -0.09 -0.01 -0.04 3.06 2.95 3kysA1 PHE 270 HD2 0.04 0.01 -0.07 -0.04 7.28 7.22 3kysA1 PHE 270 HE2 0.02 -0.00 -0.25 -0.04 7.38 7.10 3kysA1 PHE 270 HZ 0.03 -0.07 -0.43 -0.04 7.32 6.81 3kysA1 PHE 271 H 0.17 0.49 0.41 -0.55 8.34 8.87 3kysA1 PHE 271 HA 0.05 0.08 1.13 -0.75 4.62 5.13 3kysA1 PHE 271 HB2 -0.04 -0.01 0.08 -0.04 3.15 3.14 3kysA1 PHE 271 HB3 -0.01 0.04 0.00 -0.04 3.06 3.06 3kysA1 PHE 271 HD2 -0.01 0.10 -0.22 -0.04 7.28 7.11 3kysA1 PHE 271 HE2 0.01 0.01 -0.11 -0.04 7.38 7.25 3kysA1 PHE 271 HZ 0.03 0.26 -0.04 -0.04 7.32 7.53 3kysA1 LEU 272 H 0.15 0.86 0.36 -0.55 8.37 9.20 3kysA1 LEU 272 HA 0.01 0.22 1.03 -0.75 4.35 4.86 3kysA1 LEU 272 HB2 -0.01 -0.07 -0.07 -0.04 1.64 1.44 3kysA1 LEU 272 HB3 0.11 -0.06 0.02 -0.04 1.64 1.67 3kysA1 LEU 272 HG -0.03 -0.04 -0.08 -0.04 1.64 1.45 3kysA1 LEU 272 HD13 -0.14 -0.02 -0.17 -0.04 0.93 0.56 3kysA1 LEU 272 HD23 -0.01 0.06 -0.15 -0.04 0.89 0.74 3kysA1 VAL 273 H -0.07 0.81 0.37 -0.55 8.24 8.79 3kysA1 VAL 273 HA -0.09 0.27 1.17 -0.75 4.13 4.72 3kysA1 VAL 273 HB -0.39 -0.02 0.04 -0.04 2.12 1.72 3kysA1 VAL 273 HG13 -1.08 -0.00 -0.26 -0.04 0.97 -0.41 3kysA1 VAL 273 HG23 -0.15 -0.02 -0.19 -0.04 0.95 0.54 3kysA1 LYS 274 H -0.05 0.57 0.29 -0.55 8.42 8.67 3kysA1 LYS 274 HA -0.31 0.22 1.02 -0.75 4.32 4.50 3kysA1 LYS 274 HB2 -0.06 0.00 0.01 -0.04 1.87 1.78 3kysA1 LYS 274 HB3 0.09 -0.07 0.18 -0.04 1.79 1.94 3kysA1 LYS 274 HG2 -0.41 -0.03 -0.11 -0.04 1.46 0.87 3kysA1 LYS 274 HG3 -1.31 -0.06 -0.34 -0.04 1.46 -0.29 3kysA1 LYS 274 HD2 -0.49 0.18 -0.17 -0.04 1.69 1.17 3kysA1 LYS 274 HD3 -0.29 -0.03 -0.13 -0.04 1.68 1.18 3kysA1 LYS 274 HE2 -1.29 -0.02 -0.24 -0.04 2.99 1.40 3kysA1 LYS 274 HE3 -0.38 0.04 -0.38 -0.04 2.99 2.24 3kysA1 PHE 275 H -0.33 0.86 0.37 -0.55 8.34 8.68 3kysA1 PHE 275 HA 0.08 0.19 0.95 -0.75 4.62 5.08 3kysA1 PHE 275 HB2 -0.29 0.07 0.14 -0.04 3.15 3.02 3kysA1 PHE 275 HB3 0.21 -0.02 -0.08 -0.04 3.06 3.12 3kysA1 PHE 275 HD2 -0.36 0.09 -0.07 -0.04 7.28 6.90 3kysA1 PHE 275 HE2 -0.19 0.00 -0.20 -0.04 7.38 6.95 3kysA1 PHE 275 HZ -0.31 -0.01 -0.21 -0.04 7.32 6.75 3kysA1 TRP 276 H 0.62 0.79 0.23 -0.55 7.97 9.06 3kysA1 TRP 276 HA 0.21 0.20 0.71 -0.75 4.62 4.99 3kysA1 TRP 276 HB2 0.13 -0.11 0.16 -0.04 3.23 3.37 3kysA1 TRP 276 HB3 0.13 -0.01 -0.05 -0.04 3.23 3.26 3kysA1 TRP 276 HD1 0.11 0.14 -0.26 -0.04 7.22 7.17 3kysA1 TRP 276 HE1 0.10 -0.00 -0.09 -0.04 10.20 10.17 3kysA1 TRP 276 HE3 0.09 -0.00 -0.51 -0.04 7.59 7.14 3kysA1 TRP 276 HZ2 0.11 0.00 -0.10 -0.04 7.44 7.42 3kysA1 TRP 276 HZ3 0.28 -0.06 -0.18 -0.04 7.13 7.12 3kysA1 TRP 276 HH2 0.34 -0.01 -0.10 -0.04 7.19 7.38 3kysA1 ALA 277 H 0.29 0.70 0.17 -0.55 8.40 9.02 3kysA1 ALA 277 HA 0.25 0.19 0.53 -0.75 4.34 4.55 3kysA1 ALA 277 HB3 0.17 -0.01 0.00 -0.04 1.41 1.53 3kysA1 ASP 278 H 0.22 0.84 0.46 -0.55 8.40 9.37 3kysA1 ASP 278 HA 0.20 0.06 0.85 -0.75 4.63 4.99 3kysA1 ASP 278 HB2 0.17 -0.13 0.16 -0.04 2.71 2.87 3kysA1 ASP 278 HB3 0.08 0.27 0.41 -0.04 2.70 3.42 3kysA1 LEU 279 H 0.17 0.22 0.12 -0.55 8.37 8.33 3kysA1 LEU 279 HA 0.35 0.22 0.82 -0.75 4.35 4.99 3kysA1 LEU 279 HB2 0.08 0.00 0.04 -0.04 1.64 1.72 3kysA1 LEU 279 HB3 0.05 0.05 0.12 -0.04 1.64 1.81 3kysA1 LEU 279 HG 0.08 0.03 -0.03 -0.04 1.64 1.68 3kysA1 LEU 279 HD13 0.10 0.01 -0.40 -0.04 0.93 0.60 3kysA1 LEU 279 HD23 -0.11 0.00 -0.06 -0.04 0.89 0.68 3kysA1 ASN 280 H 0.12 0.04 -0.15 -0.55 8.53 8.00 3kysA1 ASN 280 HA -0.03 0.11 0.54 -0.75 4.76 4.62 3kysA1 ASN 280 HB2 0.02 0.03 0.07 -0.04 2.88 2.96 3kysA1 ASN 280 HB3 0.05 -0.02 0.13 -0.04 2.79 2.90 3kysA1 ASN 280 HD21 -0.05 -0.04 -0.11 -0.04 7.03 6.79 3kysA1 ASN 280 HD22 -0.04 0.03 -0.07 -0.04 7.74 7.61 3kysA1 CYS 281 H -0.10 0.52 0.21 -0.55 8.50 8.57 3kysA1 CYS 281 HA -0.30 0.05 0.55 -0.75 4.58 4.13 3kysA1 CYS 281 HB2 -0.33 -0.01 -0.12 -0.04 2.97 2.47 3kysA1 CYS 281 HB3 -1.19 0.06 -0.37 -0.04 2.97 1.42 3kysA1 ASN 282 H -0.11 0.14 0.05 -0.55 8.53 8.06 3kysA1 ASN 282 HA -0.04 0.17 0.86 -0.75 4.76 5.00 3kysA1 ASN 282 HB2 -0.03 0.03 -0.04 -0.04 2.88 2.80 3kysA1 ASN 282 HB3 -0.04 0.02 0.02 -0.04 2.79 2.74 3kysA1 ASN 282 HD21 -0.03 -0.01 -0.04 -0.04 7.03 6.91 3kysA1 ASN 282 HD22 -0.02 0.02 -0.10 -0.04 7.74 7.60 3kysA1 ILE 283 H 0.00 0.22 0.04 -0.55 8.25 7.97 3kysA1 ILE 283 HA 0.03 0.09 0.47 -0.75 4.18 4.02 3kysA1 ILE 283 HB 0.12 0.03 -0.07 -0.04 1.89 1.92 3kysA1 ILE 283 HG12 0.03 -0.05 0.15 -0.04 1.49 1.58 3kysA1 ILE 283 HG13 0.05 0.01 0.02 -0.04 1.21 1.25 3kysA1 ILE 283 HG23 0.18 0.02 -0.13 -0.04 0.93 0.95 3kysA1 ILE 283 HD13 -0.00 0.01 0.08 -0.04 0.88 0.92 3kysA1 GLN 284 H -0.00 0.23 0.05 -0.55 8.47 8.21 3kysA1 GLN 284 HA 0.01 0.03 0.54 -0.75 4.36 4.18 3kysA1 GLN 284 HB2 -0.01 -0.00 -0.01 -0.04 2.15 2.09 3kysA1 GLN 284 HB3 -0.01 -0.01 0.04 -0.04 2.02 2.00 3kysA1 GLN 284 HG2 -0.00 -0.04 -0.02 -0.04 2.40 2.29 3kysA1 GLN 284 HG3 0.00 0.12 -0.13 -0.04 2.39 2.34 3kysA1 GLN 284 HE21 0.00 -0.00 0.03 -0.04 6.97 6.96 3kysA1 GLN 284 HE22 0.01 0.07 -0.01 -0.04 7.69 7.71 3kysA1 ASP 285 H 0.01 0.10 0.12 -0.55 8.40 8.08 3kysA1 ASP 285 HA 0.03 0.08 0.13 -0.75 4.63 4.11 3kysA1 ASP 285 HB2 0.01 0.01 0.11 -0.04 2.71 2.80 3kysA1 ASP 285 HB3 0.01 -0.00 0.10 -0.04 2.70 2.76 3kysA1 ALA 287 HA 0.02 0.05 0.19 -0.75 4.34 3.84 3kysA1 ALA 287 HB3 0.01 0.01 -0.22 -0.04 1.41 1.16 3kysA1 GLY 288 H 0.03 0.26 0.04 -0.55 8.43 8.21 3kysA1 GLY 288 HA2 0.06 0.14 0.74 -0.51 4.01 4.44 3kysA1 GLY 288 HA3 0.05 -0.01 0.34 -0.51 4.01 3.88 3kysA1 ALA 289 H 0.09 0.22 0.18 -0.55 8.40 8.34 3kysA1 ALA 289 HA 0.01 0.45 1.11 -0.75 4.34 5.15 3kysA1 ALA 289 HB3 0.01 -0.00 -0.06 -0.04 1.41 1.32 3kysA1 PHE 290 H 0.07 0.60 0.30 -0.55 8.34 8.76 3kysA1 PHE 290 HA 0.08 0.16 0.89 -0.75 4.62 5.00 3kysA1 PHE 290 HB2 0.08 0.05 -0.09 -0.04 3.15 3.14 3kysA1 PHE 290 HB3 0.11 -0.07 0.12 -0.04 3.06 3.18 3kysA1 PHE 290 HD2 0.24 -0.03 -0.07 -0.04 7.28 7.38 3kysA1 PHE 290 HE2 0.16 -0.07 -0.12 -0.04 7.38 7.31 3kysA1 PHE 290 HZ 0.07 0.21 -0.25 -0.04 7.32 7.31 3kysA1 TYR 291 H -0.03 0.19 0.10 -0.55 8.29 8.01 3kysA1 TYR 291 HA -0.23 0.34 1.05 -0.75 4.56 4.96 3kysA1 TYR 291 HB2 -0.24 -0.03 0.19 -0.04 3.06 2.94 3kysA1 TYR 291 HB3 -0.21 0.00 0.05 -0.04 2.98 2.78 3kysA1 TYR 291 HD2 -0.01 0.01 -0.03 -0.04 7.15 7.08 3kysA1 TYR 291 HE2 0.08 0.04 -0.09 -0.04 6.85 6.83 3kysA1 GLY 292 H -0.82 0.53 0.34 -0.55 8.43 7.93 3kysA1 GLY 292 HA2 -0.52 0.19 0.90 -0.51 4.01 4.07 3kysA1 GLY 292 HA3 -0.71 -0.00 0.07 -0.51 4.01 2.86 3kysA1 VAL 293 H -0.17 0.70 0.21 -0.55 8.24 8.43 3kysA1 VAL 293 HA -0.28 0.28 1.13 -0.75 4.13 4.50 3kysA1 VAL 293 HB -0.09 0.01 0.04 -0.04 2.12 2.04 3kysA1 VAL 293 HG13 -0.29 0.00 -0.17 -0.04 0.97 0.47 3kysA1 VAL 293 HG23 -0.12 -0.03 -0.18 -0.04 0.95 0.57 3kysA1 THR 294 H -0.06 0.60 0.31 -0.55 8.28 8.58 3kysA1 THR 294 HA 0.04 0.27 1.04 -0.75 4.39 4.99 3kysA1 THR 294 HB 0.14 -0.01 0.03 -0.04 4.32 4.45 3kysA1 THR 294 HG23 0.03 0.03 -0.09 -0.04 1.22 1.15 3kysA1 SER 295 H -0.02 0.60 0.34 -0.55 8.46 8.84 3kysA1 SER 295 HA -0.10 0.32 0.80 -0.75 4.49 4.76 3kysA1 SER 295 HB2 -0.20 0.03 0.08 -0.04 3.95 3.82 3kysA1 SER 295 HB3 -0.01 -0.02 -0.05 -0.04 3.93 3.81 3kysA1 GLN 296 H -0.29 0.60 0.42 -0.55 8.47 8.65 3kysA1 GLN 296 HA -0.12 0.28 1.07 -0.75 4.36 4.84 3kysA1 GLN 296 HB2 -0.05 0.00 -0.10 -0.04 2.15 1.95 3kysA1 GLN 296 HB3 -0.09 -0.07 0.09 -0.04 2.02 1.91 3kysA1 GLN 296 HG2 -0.01 -0.00 -0.26 -0.04 2.40 2.09 3kysA1 GLN 296 HG3 0.02 0.05 -0.06 -0.04 2.39 2.36 3kysA1 GLN 296 HE21 -0.02 -0.01 -0.10 -0.04 6.97 6.80 3kysA1 GLN 296 HE22 -0.01 0.03 -0.14 -0.04 7.69 7.53 3kysA1 TYR 297 H 0.13 0.70 0.44 -0.55 8.29 9.01 3kysA1 TYR 297 HA 0.05 0.47 1.14 -0.75 4.56 5.47 3kysA1 TYR 297 HB2 0.03 -0.08 0.00 -0.04 3.06 2.97 3kysA1 TYR 297 HB3 -0.01 -0.01 0.02 -0.04 2.98 2.94 3kysA1 TYR 297 HD2 0.03 0.05 -0.20 -0.04 7.15 6.99 3kysA1 TYR 297 HE2 0.04 0.00 -0.17 -0.04 6.85 6.68 3kysA1 GLU 298 H 0.18 0.34 0.38 -0.55 8.60 8.95 3kysA1 GLU 298 HA 0.36 0.11 0.68 -0.75 4.29 4.68 3kysA1 GLU 298 HB2 0.09 0.09 0.14 -0.04 2.09 2.36 3kysA1 GLU 298 HB3 0.10 -0.01 0.10 -0.04 1.99 2.13 3kysA1 GLU 298 HG2 0.07 -0.03 -0.08 -0.04 2.34 2.26 3kysA1 GLU 298 HG3 0.06 -0.00 -0.09 -0.04 2.34 2.27 3kysA1 SER 299 H 0.27 0.61 0.35 -0.55 8.46 9.14 3kysA1 SER 299 HA 0.13 0.20 0.67 -0.75 4.49 4.73 3kysA1 SER 299 HB2 0.09 0.17 -0.19 -0.04 3.95 3.99 3kysA1 SER 299 HB3 0.30 0.01 -0.02 -0.04 3.93 4.19 3kysA1 SER 300 H 0.13 0.25 0.20 -0.55 8.46 8.49 3kysA1 SER 300 HA 0.21 0.16 0.83 -0.75 4.49 4.95 3kysA1 SER 300 HB2 0.13 -0.00 0.16 -0.04 3.95 4.20 3kysA1 SER 300 HB3 0.09 0.04 0.10 -0.04 3.93 4.12 3kysA1 GLU 301 H 0.20 0.07 -0.12 -0.55 8.60 8.21 3kysA1 GLU 301 HA 0.08 0.22 0.89 -0.75 4.29 4.73 3kysA1 GLU 301 HB2 0.03 0.01 -0.01 -0.04 2.09 2.08 3kysA1 GLU 301 HB3 -0.02 0.01 -0.04 -0.04 1.99 1.90 3kysA1 GLU 301 HG2 0.08 -0.07 -0.27 -0.04 2.34 2.04 3kysA1 GLU 301 HG3 0.03 0.01 -0.04 -0.04 2.34 2.29 3kysA1 ASN 302 H -0.31 0.20 0.09 -0.55 8.53 7.97 3kysA1 ASN 302 HA -0.64 0.13 0.89 -0.75 4.76 4.39 3kysA1 ASN 302 HB2 -1.46 0.04 -0.01 -0.04 2.88 1.40 3kysA1 ASN 302 HB3 -0.32 0.00 0.16 -0.04 2.79 2.59 3kysA1 ASN 302 HD21 0.03 0.03 -0.04 -0.04 7.03 7.00 3kysA1 ASN 302 HD22 0.02 0.01 -0.04 -0.04 7.74 7.70 3kysA1 MET 303 H 0.18 0.26 0.11 -0.55 8.47 8.47 3kysA1 MET 303 HA 0.02 0.19 0.91 -0.75 4.52 4.88 3kysA1 MET 303 HB2 -0.04 0.03 -0.18 -0.04 2.15 1.92 3kysA1 MET 303 HB3 -0.02 -0.07 -0.00 -0.04 2.03 1.90 3kysA1 MET 303 HG2 -0.03 0.06 -0.26 -0.04 2.63 2.37 3kysA1 MET 303 HG3 -0.02 -0.14 -0.74 -0.04 2.56 1.62 3kysA1 MET 303 HE3 -0.14 0.05 -0.12 -0.04 2.10 1.85 3kysA1 THR 304 H 0.05 0.11 0.17 -0.55 8.28 8.06 3kysA1 THR 304 HA 0.05 0.25 0.96 -0.75 4.39 4.90 3kysA1 THR 304 HB 0.04 -0.14 0.23 -0.04 4.32 4.40 3kysA1 THR 304 HG23 -0.17 0.02 -0.13 -0.04 1.22 0.90 3kysA1 VAL 305 H -0.05 0.70 0.27 -0.55 8.24 8.62 3kysA1 VAL 305 HA -0.14 0.10 0.69 -0.75 4.13 4.02 3kysA1 VAL 305 HB -0.15 0.11 0.04 -0.04 2.12 2.08 3kysA1 VAL 305 HG13 -0.22 -0.01 -0.31 -0.04 0.97 0.39 3kysA1 VAL 305 HG23 -0.53 -0.02 -0.24 -0.04 0.95 0.11 3kysA1 THR 306 H -0.11 0.69 0.38 -0.55 8.28 8.68 3kysA1 THR 306 HA -0.07 0.21 1.05 -0.75 4.39 4.83 3kysA1 THR 306 HB -0.06 0.03 0.13 -0.04 4.32 4.38 3kysA1 THR 306 HG23 -0.04 -0.01 -0.28 -0.04 1.22 0.86 3kysA1 CYS 307 H -0.03 0.83 0.29 -0.55 8.50 9.04 3kysA1 CYS 307 HA -0.07 0.20 1.11 -0.75 4.58 5.07 3kysA1 CYS 307 HB2 0.06 -0.02 0.19 -0.04 2.97 3.16 3kysA1 CYS 307 HB3 0.06 0.02 -0.05 -0.04 2.97 2.95 3kysA1 SER 308 H -0.04 0.82 0.35 -0.55 8.46 9.05 3kysA1 SER 308 HA 0.00 0.18 0.97 -0.75 4.49 4.90 3kysA1 SER 308 HB2 -0.02 -0.04 -0.01 -0.04 3.95 3.84 3kysA1 SER 308 HB3 -0.02 0.01 0.17 -0.04 3.93 4.05 3kysA1 THR 309 H 0.02 0.70 0.30 -0.55 8.28 8.75 3kysA1 THR 309 HA 0.04 0.32 1.10 -0.75 4.39 5.09 3kysA1 THR 309 HB 0.05 -0.06 0.22 -0.04 4.32 4.50 3kysA1 THR 309 HG23 0.08 -0.02 -0.17 -0.04 1.22 1.08 3kysA1 LYS 310 H 0.02 0.73 0.27 -0.55 8.42 8.89 3kysA1 LYS 310 HA -0.02 0.25 1.10 -0.75 4.32 4.90 3kysA1 LYS 310 HB2 0.03 -0.05 0.17 -0.04 1.87 1.98 3kysA1 LYS 310 HB3 -0.00 0.01 0.00 -0.04 1.79 1.76 3kysA1 LYS 310 HG2 -0.00 0.00 -0.06 -0.04 1.46 1.35 3kysA1 LYS 310 HG3 0.00 -0.04 -0.14 -0.04 1.46 1.25 3kysA1 LYS 310 HD2 0.02 -0.01 -0.05 -0.04 1.69 1.61 3kysA1 LYS 310 HD3 0.02 -0.02 -0.06 -0.04 1.68 1.57 3kysA1 LYS 310 HE2 0.00 -0.02 -0.10 -0.04 2.99 2.83 3kysA1 LYS 310 HE3 0.01 0.07 -0.08 -0.04 2.99 2.95 3kysA1 VAL 311 H -0.06 0.46 0.33 -0.55 8.24 8.42 3kysA1 VAL 311 HA -0.13 0.22 1.13 -0.75 4.13 4.60 3kysA1 VAL 311 HB -0.01 0.01 0.08 -0.04 2.12 2.16 3kysA1 VAL 311 HG13 -0.10 -0.06 0.15 -0.04 0.97 0.93 3kysA1 VAL 311 HG23 -0.04 0.00 -0.14 -0.04 0.95 0.73 3kysA1 CYS 312 H -0.31 0.94 0.40 -0.55 8.50 8.99 3kysA1 CYS 312 HA -0.13 0.18 0.98 -0.75 4.58 4.86 3kysA1 CYS 312 HB2 -0.22 0.04 0.00 -0.04 2.97 2.75 3kysA1 CYS 312 HB3 -0.11 -0.02 -0.35 -0.04 2.97 2.44 3kysA1 SER 313 H -0.08 0.43 0.30 -0.55 8.46 8.58 3kysA1 SER 313 HA -0.19 0.40 1.16 -0.75 4.49 5.11 3kysA1 SER 313 HB2 -0.10 0.06 0.12 -0.04 3.95 3.98 3kysA1 SER 313 HB3 0.03 -0.07 0.06 -0.04 3.93 3.91 3kysA1 PHE 314 H -0.42 0.77 0.32 -0.55 8.34 8.46 3kysA1 PHE 314 HA -0.04 0.04 0.37 -0.75 4.62 4.23 3kysA1 PHE 314 HB2 -0.02 0.13 0.06 -0.04 3.15 3.28 3kysA1 PHE 314 HB3 -0.02 -0.02 0.21 -0.04 3.06 3.20 3kysA1 PHE 314 HD2 0.00 0.01 -0.07 -0.04 7.28 7.19 3kysA1 PHE 314 HE2 0.02 -0.01 0.00 -0.04 7.38 7.36 3kysA1 PHE 314 HZ 0.03 -0.01 0.01 -0.04 7.32 7.31 3kysA1 GLY 315 H -0.13 0.15 -0.39 -0.55 8.43 7.52 3kysA1 GLY 315 HA2 -0.16 0.22 -0.42 -0.51 4.01 3.15 3kysA1 GLY 315 HA3 -0.03 0.25 0.02 -0.51 4.01 3.74 3kysA1 LYS 316 H 0.01 0.44 -0.70 -0.55 8.42 7.62 3kysA1 LYS 316 HA 0.01 0.08 0.94 -0.75 4.32 4.59 3kysA1 LYS 316 HB2 0.04 0.12 0.00 -0.04 1.87 1.99 3kysA1 LYS 316 HB3 0.01 -0.04 -0.00 -0.04 1.79 1.72 3kysA1 LYS 316 HG2 0.02 -0.05 -0.10 -0.04 1.46 1.28 3kysA1 LYS 316 HG3 0.04 0.22 -0.19 -0.04 1.46 1.48 3kysA1 LYS 316 HD2 0.01 -0.06 -0.01 -0.04 1.69 1.59 3kysA1 LYS 316 HD3 0.01 -0.03 -0.02 -0.04 1.68 1.60 3kysA1 LYS 316 HE2 0.02 0.01 -0.03 -0.04 2.99 2.96 3kysA1 LYS 316 HE3 0.00 -0.05 -0.01 -0.04 2.99 2.89 3kysA1 GLN 317 H -0.01 0.09 0.10 -0.55 8.47 8.11 3kysA1 GLN 317 HA -0.06 0.11 0.44 -0.75 4.36 4.09 3kysA1 GLN 317 HB2 -0.01 -0.02 0.01 -0.04 2.15 2.09 3kysA1 GLN 317 HB3 -0.02 -0.02 0.10 -0.04 2.02 2.05 3kysA1 GLN 317 HG2 -0.05 0.02 -0.62 -0.04 2.40 1.71 3kysA1 GLN 317 HG3 -0.04 0.06 -0.15 -0.04 2.39 2.21 3kysA1 GLN 317 HE21 -0.02 0.00 -0.12 -0.04 6.97 6.79 3kysA1 GLN 317 HE22 -0.03 -0.01 -0.32 -0.04 7.69 7.29 3kysA1 VAL 318 H -0.15 0.52 0.47 -0.55 8.24 8.53 3kysA1 VAL 318 HA -0.11 0.16 0.88 -0.75 4.13 4.31 3kysA1 VAL 318 HB -0.54 -0.01 0.17 -0.04 2.12 1.71 3kysA1 VAL 318 HG13 -0.38 -0.02 -0.02 -0.04 0.97 0.52 3kysA1 VAL 318 HG23 -0.13 0.01 0.06 -0.04 0.95 0.85 3kysA1 VAL 319 H -0.19 0.32 0.33 -0.55 8.24 8.15 3kysA1 VAL 319 HA -0.09 0.22 0.95 -0.75 4.13 4.46 3kysA1 VAL 319 HB -0.13 -0.05 0.10 -0.04 2.12 1.99 3kysA1 VAL 319 HG13 -0.04 -0.00 -0.03 -0.04 0.97 0.86 3kysA1 VAL 319 HG23 -0.29 -0.00 -0.15 -0.04 0.95 0.47 3kysA1 GLU 320 H -0.03 0.25 0.16 -0.55 8.60 8.43 3kysA1 GLU 320 HA -0.02 0.31 0.97 -0.75 4.29 4.79 3kysA1 GLU 320 HB2 -0.02 0.01 -0.10 -0.04 2.09 1.94 3kysA1 GLU 320 HB3 -0.01 -0.00 0.07 -0.04 1.99 2.00 3kysA1 GLU 320 HG2 -0.00 -0.02 -0.46 -0.04 2.34 1.82 3kysA1 GLU 320 HG3 -0.00 0.00 -0.19 -0.04 2.34 2.10 3kysA1 LYS 321 H 0.00 0.65 0.25 -0.55 8.42 8.77 3kysA1 LYS 321 HA 0.01 0.14 0.94 -0.75 4.32 4.66 3kysA1 LYS 321 HB2 0.01 -0.05 0.03 -0.04 1.87 1.82 3kysA1 LYS 321 HB3 0.02 0.02 0.23 -0.04 1.79 2.02 3kysA1 LYS 321 HG2 0.03 -0.00 -0.20 -0.04 1.46 1.25 3kysA1 LYS 321 HG3 0.02 0.03 -0.02 -0.04 1.46 1.45 3kysA1 LYS 321 HD2 0.02 0.08 -0.01 -0.04 1.69 1.74 3kysA1 LYS 321 HD3 0.02 -0.09 -0.00 -0.04 1.68 1.56 3kysA1 LYS 321 HE2 0.05 -0.05 -0.10 -0.04 2.99 2.85 3kysA1 LYS 321 HE3 0.04 0.01 -0.09 -0.04 2.99 2.91 3kysA1 VAL 322 H 0.01 0.24 0.14 -0.55 8.24 8.08 3kysA1 VAL 322 HA 0.01 0.36 1.12 -0.75 4.13 4.86 3kysA1 VAL 322 HB -0.00 -0.02 -0.11 -0.04 2.12 1.95 3kysA1 VAL 322 HG13 0.00 0.01 0.01 -0.04 0.97 0.95 3kysA1 VAL 322 HG23 -0.01 -0.01 -0.27 -0.04 0.95 0.62 3kysA1 GLU 323 H 0.01 0.61 0.24 -0.55 8.60 8.92 3kysA1 GLU 323 HA 0.01 0.15 0.99 -0.75 4.29 4.69 3kysA1 GLU 323 HB2 0.05 -0.03 0.10 -0.04 2.09 2.16 3kysA1 GLU 323 HB3 0.04 0.06 0.05 -0.04 1.99 2.10 3kysA1 GLU 323 HG2 0.04 0.05 -0.20 -0.04 2.34 2.19 3kysA1 GLU 323 HG3 0.04 -0.04 -0.31 -0.04 2.34 1.99 3kysA1 THR 324 H -0.02 0.17 0.18 -0.55 8.28 8.07 3kysA1 THR 324 HA -0.08 0.28 1.09 -0.75 4.39 4.93 3kysA1 THR 324 HB -0.09 -0.03 -0.02 -0.04 4.32 4.14 3kysA1 THR 324 HG23 -0.03 0.00 0.03 -0.04 1.22 1.18 3kysA1 GLU 325 H -0.17 0.59 0.36 -0.55 8.60 8.83 3kysA1 GLU 325 HA -0.11 0.12 0.84 -0.75 4.29 4.39 3kysA1 GLU 325 HB2 0.05 0.04 -0.31 -0.04 2.09 1.83 3kysA1 GLU 325 HB3 0.10 -0.03 -0.07 -0.04 1.99 1.95 3kysA1 GLU 325 HG2 0.18 -0.12 -0.21 -0.04 2.34 2.15 3kysA1 GLU 325 HG3 0.15 0.16 -0.01 -0.04 2.34 2.60 3kysA1 TYR 326 H 0.13 0.20 0.21 -0.55 8.29 8.28 3kysA1 TYR 326 HA 0.14 0.17 1.07 -0.75 4.56 5.20 3kysA1 TYR 326 HB2 0.04 0.04 0.08 -0.04 3.06 3.17 3kysA1 TYR 326 HB3 0.03 0.03 0.11 -0.04 2.98 3.11 3kysA1 TYR 326 HD2 0.05 0.02 0.01 -0.04 7.15 7.18 3kysA1 TYR 326 HE2 0.03 0.01 -0.04 -0.04 6.85 6.80 3kysA1 ALA 327 H 0.10 0.12 0.19 -0.55 8.40 8.27 3kysA1 ALA 327 HA -0.76 0.19 0.39 -0.75 4.34 3.40 3kysA1 ALA 327 HB3 -0.30 -0.02 0.06 -0.04 1.41 1.11 3kysA1 ARG 328 H -0.15 0.58 0.42 -0.55 8.46 8.75 3kysA1 ARG 328 HA 0.08 0.13 0.85 -0.75 4.34 4.64 3kysA1 ARG 328 HB2 0.02 0.04 0.08 -0.04 1.90 1.99 3kysA1 ARG 328 HB3 -0.01 0.03 0.18 -0.04 1.80 1.96 3kysA1 ARG 328 HG2 0.03 0.07 -0.25 -0.04 1.67 1.47 3kysA1 ARG 328 HG3 0.04 -0.02 0.06 -0.04 1.67 1.72 3kysA1 ARG 328 HD2 0.02 -0.01 0.00 -0.04 3.22 3.19 3kysA1 ARG 328 HD3 0.01 -0.01 -0.04 -0.04 3.22 3.13 3kysA1 PHE 329 H 0.21 0.16 0.08 -0.55 8.34 8.23 3kysA1 PHE 329 HA -0.20 0.14 0.56 -0.75 4.62 4.38 3kysA1 PHE 329 HB2 -0.03 -0.02 0.01 -0.04 3.15 3.07 3kysA1 PHE 329 HB3 -0.07 -0.01 0.10 -0.04 3.06 3.03 3kysA1 PHE 329 HD2 -0.87 -0.05 -0.25 -0.04 7.28 6.07 3kysA1 PHE 329 HE2 -0.41 -0.03 -0.09 -0.04 7.38 6.81 3kysA1 PHE 329 HZ -0.19 0.03 0.00 -0.04 7.32 7.12 3kysA1 GLU 330 H -0.53 0.67 0.17 -0.55 8.60 8.36 3kysA1 GLU 330 HA -0.08 0.07 0.82 -0.75 4.29 4.35 3kysA1 GLU 330 HB2 -0.13 0.07 0.09 -0.04 2.09 2.07 3kysA1 GLU 330 HB3 -0.08 -0.02 -0.01 -0.04 1.99 1.83 3kysA1 GLU 330 HG2 -0.03 0.02 -0.12 -0.04 2.34 2.17 3kysA1 GLU 330 HG3 -0.05 -0.05 -0.63 -0.04 2.34 1.57 3kysA1 ASN 331 H -0.07 0.12 0.03 -0.55 8.53 8.07 3kysA1 ASN 331 HA -0.05 -0.01 0.35 -0.75 4.76 4.30 3kysA1 ASN 331 HB2 -0.11 0.13 0.15 -0.04 2.88 3.00 3kysA1 ASN 331 HB3 -0.06 -0.00 0.09 -0.04 2.79 2.78 3kysA1 ASN 331 HD21 -0.05 -0.00 -0.10 -0.04 7.03 6.84 3kysA1 ASN 331 HD22 -0.07 0.07 -0.12 -0.04 7.74 7.58 3kysA1 GLY 332 H -0.15 0.05 -0.10 -0.55 8.43 7.68 3kysA1 GLY 332 HA2 0.04 -0.03 0.34 -0.51 4.01 3.84 3kysA1 GLY 332 HA3 -0.11 0.11 0.39 -0.51 4.01 3.89 3kysA1 ARG 333 H -0.36 0.58 -0.24 -0.55 8.46 7.89 3kysA1 ARG 333 HA -0.28 0.14 0.88 -0.75 4.34 4.32 3kysA1 ARG 333 HB2 -0.02 0.07 0.02 -0.04 1.90 1.92 3kysA1 ARG 333 HB3 -0.08 -0.07 -0.01 -0.04 1.80 1.60 3kysA1 ARG 333 HG2 -0.13 0.01 -0.17 -0.04 1.67 1.34 3kysA1 ARG 333 HG3 -0.04 -0.06 -0.06 -0.04 1.67 1.47 3kysA1 ARG 333 HD2 -0.11 -0.07 0.14 -0.04 3.22 3.14 3kysA1 ARG 333 HD3 -0.19 0.31 0.20 -0.04 3.22 3.50 3kysA1 PHE 334 H 0.11 0.64 0.33 -0.55 8.34 8.87 3kysA1 PHE 334 HA -0.19 0.09 0.65 -0.75 4.62 4.42 3kysA1 PHE 334 HB2 0.12 0.07 0.06 -0.04 3.15 3.35 3kysA1 PHE 334 HB3 -0.17 -0.13 -0.02 -0.04 3.06 2.70 3kysA1 PHE 334 HD2 0.11 -0.01 -0.37 -0.04 7.28 6.97 3kysA1 PHE 334 HE2 0.21 0.08 -0.18 -0.04 7.38 7.45 3kysA1 PHE 334 HZ 0.18 -0.00 -0.09 -0.04 7.32 7.37 3kysA1 VAL 335 H -0.09 0.37 0.35 -0.55 8.24 8.32 3kysA1 VAL 335 HA 0.11 0.27 1.21 -0.75 4.13 4.96 3kysA1 VAL 335 HB -0.05 -0.01 0.16 -0.04 2.12 2.19 3kysA1 VAL 335 HG13 0.02 -0.01 -0.16 -0.04 0.97 0.78 3kysA1 VAL 335 HG23 -0.06 0.02 -0.18 -0.04 0.95 0.69 3kysA1 TYR 336 H 0.37 0.82 0.32 -0.55 8.29 9.25 3kysA1 TYR 336 HA 0.10 0.22 0.89 -0.75 4.56 5.02 3kysA1 TYR 336 HB2 0.23 -0.07 0.10 -0.04 3.06 3.28 3kysA1 TYR 336 HB3 0.12 0.02 -0.12 -0.04 2.98 2.96 3kysA1 TYR 336 HD2 0.09 0.11 -0.31 -0.04 7.15 7.00 3kysA1 TYR 336 HE2 0.07 0.20 -0.06 -0.04 6.85 7.01 3kysA1 ARG 337 H 0.11 0.26 0.13 -0.55 8.46 8.40 3kysA1 ARG 337 HA 0.06 0.28 1.23 -0.75 4.34 5.16 3kysA1 ARG 337 HB2 0.03 -0.01 -0.08 -0.04 1.90 1.80 3kysA1 ARG 337 HB3 0.04 -0.02 0.10 -0.04 1.80 1.88 3kysA1 ARG 337 HG2 0.03 -0.09 -0.32 -0.04 1.67 1.25 3kysA1 ARG 337 HG3 0.01 0.21 -0.08 -0.04 1.67 1.77 3kysA1 ARG 337 HD2 -0.01 0.01 -0.10 -0.04 3.22 3.09 3kysA1 ARG 337 HD3 0.01 -0.02 -0.08 -0.04 3.22 3.09 3kysA1 ILE 338 H 0.07 0.47 0.21 -0.55 8.25 8.45 3kysA1 ILE 338 HA 0.09 0.11 0.85 -0.75 4.18 4.47 3kysA1 ILE 338 HB 0.08 -0.07 0.16 -0.04 1.89 2.02 3kysA1 ILE 338 HG12 0.19 0.00 -0.08 -0.04 1.49 1.57 3kysA1 ILE 338 HG13 0.19 -0.00 -0.07 -0.04 1.21 1.29 3kysA1 ILE 338 HG23 0.08 0.02 -0.07 -0.04 0.93 0.92 3kysA1 ILE 338 HD13 0.13 0.01 -0.21 -0.04 0.88 0.76 3kysA1 ASN 339 H 0.07 0.21 0.10 -0.55 8.53 8.36 3kysA1 ASN 339 HA 0.07 0.07 0.67 -0.75 4.76 4.82 3kysA1 ASN 339 HB2 0.05 0.04 -0.01 -0.04 2.88 2.91 3kysA1 ASN 339 HB3 0.06 0.03 0.01 -0.04 2.79 2.85 3kysA1 ASN 339 HD21 0.01 0.00 -0.06 -0.04 7.03 6.94 3kysA1 ASN 339 HD22 0.03 0.01 -0.09 -0.04 7.74 7.64 3kysA1 ARG 340 H 0.17 0.09 0.10 -0.55 8.46 8.26 3kysA1 ARG 340 HA 0.42 -0.02 0.16 -0.75 4.34 4.15 3kysA1 ARG 340 HB2 0.14 0.07 -0.00 -0.04 1.90 2.06 3kysA1 ARG 340 HB3 0.43 0.00 0.01 -0.04 1.80 2.20 3kysA1 ARG 340 HG2 0.17 -0.00 -0.01 -0.04 1.67 1.79 3kysA1 ARG 340 HG3 0.08 -0.05 -0.14 -0.04 1.67 1.52 3kysA1 ARG 340 HD2 0.05 0.00 -0.07 -0.04 3.22 3.16 3kysA1 ARG 340 HD3 -0.00 0.00 -0.07 -0.04 3.22 3.11 3kysA1 SER 341 H 0.12 0.46 -0.16 -0.55 8.46 8.34 3kysA1 SER 341 HA 0.14 0.16 0.62 -0.75 4.49 4.66 3kysA1 SER 341 HB2 0.07 -0.05 -0.04 -0.04 3.95 3.90 3kysA1 SER 341 HB3 0.04 0.07 0.10 -0.04 3.93 4.09 3kysA1 PRO 342 HA -0.16 0.13 0.47 -0.51 4.44 4.37 3kysA1 PRO 342 HB2 0.06 -0.03 0.03 -0.04 2.28 2.30 3kysA1 PRO 342 HB3 0.15 0.04 0.12 -0.04 2.02 2.29 3kysA1 PRO 342 HG2 0.12 -0.02 0.12 -0.04 2.03 2.22 3kysA1 PRO 342 HG3 0.26 0.08 0.15 -0.04 2.03 2.48 3kysA1 PRO 342 HD2 0.09 0.03 0.20 -0.04 3.68 3.96 3kysA1 PRO 342 HD3 0.15 0.23 0.36 -0.04 3.65 4.35 3kysA1 MET 343 H -0.26 0.58 0.28 -0.55 8.47 8.53 3kysA1 MET 343 HA -0.07 0.03 0.60 -0.75 4.52 4.32 3kysA1 MET 343 HB2 -0.15 0.08 -0.05 -0.04 2.15 1.99 3kysA1 MET 343 HB3 -0.13 -0.01 -0.09 -0.04 2.03 1.76 3kysA1 MET 343 HG2 -0.09 -0.04 -0.05 -0.04 2.63 2.40 3kysA1 MET 343 HG3 -0.18 0.02 -0.24 -0.04 2.56 2.12 3kysA1 MET 343 HE3 -0.25 0.00 -0.20 -0.04 2.10 1.62 3kysA1 CYS 344 H -0.03 0.06 0.12 -0.55 8.50 8.11 3kysA1 CYS 344 HA -0.00 0.20 0.53 -0.75 4.58 4.55 3kysA1 CYS 344 HB2 0.03 -0.10 0.09 -0.04 2.97 2.95 3kysA1 CYS 344 HB3 0.01 0.13 0.09 -0.04 2.97 3.16 3kysA1 GLU 345 H 0.01 0.20 0.17 -0.55 8.60 8.43 3kysA1 GLU 345 HA -0.05 0.13 0.37 -0.75 4.29 3.98 3kysA1 GLU 345 HB2 0.01 0.08 0.16 -0.04 2.09 2.30 3kysA1 GLU 345 HB3 0.04 -0.03 0.13 -0.04 1.99 2.08 3kysA1 GLU 345 HG2 -0.00 -0.05 -0.11 -0.04 2.34 2.14 3kysA1 GLU 345 HG3 0.00 0.05 0.05 -0.04 2.34 2.40 3kysA1 TYR 346 H 0.13 0.10 -0.11 -0.55 8.29 7.86 3kysA1 TYR 346 HA -0.02 0.09 0.29 -0.75 4.56 4.17 3kysA1 TYR 346 HB2 -0.02 0.03 0.07 -0.04 3.06 3.09 3kysA1 TYR 346 HB3 -0.04 -0.07 -0.00 -0.04 2.98 2.83 3kysA1 TYR 346 HD2 -0.04 -0.01 -0.16 -0.04 7.15 6.89 3kysA1 TYR 346 HE2 -0.09 0.04 -0.08 -0.04 6.85 6.68 3kysA1 MET 347 H 0.09 0.06 -0.36 -0.55 8.47 7.71 3kysA1 MET 347 HA 0.01 0.07 0.41 -0.75 4.52 4.25 3kysA1 MET 347 HB2 -0.05 0.07 0.07 -0.04 2.15 2.20 3kysA1 MET 347 HB3 -0.12 0.04 -0.08 -0.04 2.03 1.83 3kysA1 MET 347 HG2 0.09 -0.07 -0.01 -0.04 2.63 2.59 3kysA1 MET 347 HG3 0.02 0.03 -0.02 -0.04 2.56 2.54 3kysA1 MET 347 HE3 -0.09 0.00 -0.04 -0.04 2.10 1.93 3kysA1 ILE 348 H -0.19 0.46 -0.14 -0.55 8.25 7.83 3kysA1 ILE 348 HA -0.70 0.02 0.33 -0.75 4.18 3.07 3kysA1 ILE 348 HB -0.26 0.05 0.18 -0.04 1.89 1.81 3kysA1 ILE 348 HG12 -0.87 -0.05 -0.01 -0.04 1.49 0.51 3kysA1 ILE 348 HG13 -0.29 0.09 -0.13 -0.04 1.21 0.84 3kysA1 ILE 348 HG23 -0.67 -0.00 -0.16 -0.04 0.93 0.06 3kysA1 ILE 348 HD13 -0.11 0.00 -0.05 -0.04 0.88 0.68 3kysA1 ASN 349 H -0.18 0.61 -0.01 -0.55 8.53 8.41 3kysA1 ASN 349 HA -0.10 0.07 0.68 -0.75 4.76 4.65 3kysA1 ASN 349 HB2 -0.00 -0.00 0.06 -0.04 2.88 2.89 3kysA1 ASN 349 HB3 0.14 0.01 0.07 -0.04 2.79 2.97 3kysA1 ASN 349 HD21 -0.06 -0.18 -0.34 -0.04 7.03 6.41 3kysA1 ASN 349 HD22 -0.15 0.08 -0.11 -0.04 7.74 7.52 3kysA1 PHE 350 H -0.16 0.39 -0.39 -0.55 8.34 7.63 3kysA1 PHE 350 HA -0.31 0.04 0.62 -0.75 4.62 4.21 3kysA1 PHE 350 HB2 -0.54 0.06 0.09 -0.04 3.15 2.72 3kysA1 PHE 350 HB3 -0.38 0.09 0.18 -0.04 3.06 2.92 3kysA1 PHE 350 HD2 -0.44 -0.01 -0.06 -0.04 7.28 6.73 3kysA1 PHE 350 HE2 -0.68 0.00 -0.11 -0.04 7.38 6.55 3kysA1 PHE 350 HZ -0.56 0.03 -0.15 -0.04 7.32 6.60 3kysA1 ILE 351 H -0.34 0.60 -0.07 -0.55 8.25 7.89 3kysA1 ILE 351 HA -0.56 0.01 0.40 -0.75 4.18 3.28 3kysA1 ILE 351 HB -0.52 0.21 0.15 -0.04 1.89 1.69 3kysA1 ILE 351 HG12 -0.52 -0.05 -0.02 -0.04 1.49 0.87 3kysA1 ILE 351 HG13 -0.37 0.15 0.07 -0.04 1.21 1.02 3kysA1 ILE 351 HG23 -0.23 -0.02 -0.13 -0.04 0.93 0.51 3kysA1 ILE 351 HD13 -0.82 -0.03 -0.08 -0.04 0.88 -0.09 3kysA1 HIS 352 H -0.41 0.28 -0.25 -0.55 8.41 7.48 3kysA1 HIS 352 HA -0.23 0.05 0.45 -0.75 4.63 4.14 3kysA1 HIS 352 HB2 -0.06 0.05 0.20 -0.04 3.26 3.41 3kysA1 HIS 352 HB3 0.12 -0.01 -0.01 -0.04 3.20 3.25 3kysA1 HIS 352 HD2 -0.05 -0.01 -0.03 -0.04 6.97 6.83 3kysA1 HIS 352 HE1 -0.05 -0.03 -0.10 -0.04 7.75 7.52 3kysA1 LYS 353 H -0.01 0.61 -0.03 -0.55 8.42 8.44 3kysA1 LYS 353 HA 0.11 -0.03 0.30 -0.75 4.32 3.95 3kysA1 LYS 353 HB2 -0.12 0.11 0.20 -0.04 1.87 2.02 3kysA1 LYS 353 HB3 -0.07 -0.04 -0.04 -0.04 1.79 1.60 3kysA1 LYS 353 HG2 0.02 -0.05 0.05 -0.04 1.46 1.44 3kysA1 LYS 353 HG3 -0.01 0.09 0.09 -0.04 1.46 1.59 3kysA1 LYS 353 HD2 -0.02 -0.03 -0.01 -0.04 1.69 1.59 3kysA1 LYS 353 HD3 -0.01 0.00 -0.01 -0.04 1.68 1.62 3kysA1 LYS 353 HE2 -0.01 0.00 -0.00 -0.04 2.99 2.94 3kysA1 LYS 353 HE3 -0.01 -0.03 -0.01 -0.04 2.99 2.90 3kysA1 LEU 354 H -0.41 0.58 -0.43 -0.55 8.37 7.56 3kysA1 LEU 354 HA -0.29 -0.04 0.41 -0.75 4.35 3.67 3kysA1 LEU 354 HB2 -0.53 0.13 0.15 -0.04 1.64 1.35 3kysA1 LEU 354 HB3 -0.33 -0.06 -0.05 -0.04 1.64 1.15 3kysA1 LEU 354 HG -1.53 0.08 -0.08 -0.04 1.64 0.07 3kysA1 LEU 354 HD13 -0.55 -0.03 -0.10 -0.04 0.93 0.21 3kysA1 LEU 354 HD23 -0.34 -0.03 -0.00 -0.04 0.89 0.47 3kysA1 LYS 355 H -0.25 0.54 -0.03 -0.55 8.42 8.12 3kysA1 LYS 355 HA -0.13 0.02 0.35 -0.75 4.32 3.80 3kysA1 LYS 355 HB2 -0.30 0.02 0.16 -0.04 1.87 1.71 3kysA1 LYS 355 HB3 -0.14 -0.05 0.12 -0.04 1.79 1.68 3kysA1 LYS 355 HG2 -0.10 -0.10 0.07 -0.04 1.46 1.29 3kysA1 LYS 355 HG3 -0.17 0.44 0.20 -0.04 1.46 1.88 3kysA1 LYS 355 HD2 0.04 -0.09 -0.00 -0.04 1.69 1.59 3kysA1 LYS 355 HD3 -0.03 -0.06 0.02 -0.04 1.68 1.57 3kysA1 LYS 355 HE2 0.03 0.13 0.20 -0.04 2.99 3.30 3kysA1 LYS 355 HE3 0.01 0.05 0.14 -0.04 2.99 3.15 3kysA1 HIS 356 H -0.24 0.47 -0.21 -0.55 8.41 7.88 3kysA1 HIS 356 HA -0.04 0.02 0.48 -0.75 4.63 4.34 3kysA1 HIS 356 HB2 -0.05 0.08 0.01 -0.04 3.26 3.26 3kysA1 HIS 356 HB3 -0.04 -0.09 0.14 -0.04 3.20 3.17 3kysA1 HIS 356 HD2 -0.03 -0.07 -0.47 -0.04 6.97 6.35 3kysA1 HIS 356 HE1 -0.06 -0.03 -0.03 -0.04 7.75 7.59 3kysA1 LEU 357 H -0.06 0.23 -0.98 -0.55 8.37 7.01 3kysA1 LEU 357 HA -0.03 0.05 0.73 -0.75 4.35 4.35 3kysA1 LEU 357 HB2 -0.09 0.42 0.16 -0.04 1.64 2.09 3kysA1 LEU 357 HB3 -0.09 -0.05 -0.01 -0.04 1.64 1.45 3kysA1 LEU 357 HG -0.10 -0.15 0.01 -0.04 1.64 1.36 3kysA1 LEU 357 HD13 -0.05 0.02 -0.02 -0.04 0.93 0.85 3kysA1 LEU 357 HD23 -0.11 -0.04 -0.16 -0.04 0.89 0.54 3kysA1 PRO 358 HA -0.02 0.10 0.40 -0.51 4.44 4.41 3kysA1 PRO 358 HB2 -0.05 -0.21 0.21 -0.04 2.28 2.19 3kysA1 PRO 358 HB3 -0.01 0.02 0.10 -0.04 2.02 2.08 3kysA1 PRO 358 HG2 -0.03 -0.01 0.12 -0.04 2.03 2.07 3kysA1 PRO 358 HG3 -0.01 0.08 0.10 -0.04 2.03 2.15 3kysA1 PRO 358 HD2 -0.07 0.02 0.21 -0.04 3.68 3.80 3kysA1 PRO 358 HD3 -0.03 0.27 0.29 -0.04 3.65 4.14 3kysA1 GLU 359 H -0.14 0.03 0.08 -0.55 8.60 8.02 3kysA1 GLU 359 HA -0.02 0.28 0.76 -0.75 4.29 4.55 3kysA1 GLU 359 HB2 -0.20 0.03 0.11 -0.04 2.09 1.99 3kysA1 GLU 359 HB3 -0.16 -0.24 0.11 -0.04 1.99 1.66 3kysA1 GLU 359 HG2 0.30 0.02 0.04 -0.04 2.34 2.66 3kysA1 GLU 359 HG3 0.14 -0.01 0.10 -0.04 2.34 2.53 3kysA1 LYS 360 H 0.03 0.15 0.20 -0.55 8.42 8.25 3kysA1 LYS 360 HA -0.03 0.24 0.71 -0.75 4.32 4.48 3kysA1 LYS 360 HB2 0.08 -0.02 0.15 -0.04 1.87 2.04 3kysA1 LYS 360 HB3 0.08 0.02 -0.02 -0.04 1.79 1.83 3kysA1 LYS 360 HG2 0.04 0.01 0.01 -0.04 1.46 1.47 3kysA1 LYS 360 HG3 0.02 0.06 -0.03 -0.04 1.46 1.46 3kysA1 LYS 360 HD2 0.06 -0.05 0.01 -0.04 1.69 1.67 3kysA1 LYS 360 HD3 0.08 0.05 -0.12 -0.04 1.68 1.66 3kysA1 LYS 360 HE2 0.06 0.04 0.00 -0.04 2.99 3.05 3kysA1 LYS 360 HE3 0.03 0.00 -0.01 -0.04 2.99 2.98 3kysA1 TYR 361 H 0.16 0.11 0.08 -0.55 8.29 8.09 3kysA1 TYR 361 HA 0.04 0.11 0.39 -0.75 4.56 4.35 3kysA1 TYR 361 HB2 0.03 0.07 0.11 -0.04 3.06 3.23 3kysA1 TYR 361 HB3 0.03 0.02 0.13 -0.04 2.98 3.12 3kysA1 TYR 361 HD2 0.02 -0.01 -0.08 -0.04 7.15 7.05 3kysA1 TYR 361 HE2 0.02 0.03 -0.03 -0.04 6.85 6.83 3kysA1 MET 362 H -0.56 0.01 -0.74 -0.55 8.47 6.64 3kysA1 MET 362 HA -0.18 0.13 0.65 -0.75 4.52 4.36 3kysA1 MET 362 HB2 -0.36 0.06 -0.03 -0.04 2.15 1.78 3kysA1 MET 362 HB3 -0.18 0.11 -0.08 -0.04 2.03 1.83 3kysA1 MET 362 HG2 -0.17 0.04 0.01 -0.04 2.63 2.47 3kysA1 MET 362 HG3 -0.78 -0.08 -0.07 -0.04 2.56 1.59 3kysA1 MET 362 HE3 -0.28 -0.13 0.08 -0.04 2.10 1.74 3kysA1 MET 363 H -0.13 0.24 -0.06 -0.55 8.47 7.97 3kysA1 MET 363 HA -0.10 0.08 0.43 -0.75 4.52 4.17 3kysA1 MET 363 HB2 -0.04 0.02 0.23 -0.04 2.15 2.32 3kysA1 MET 363 HB3 -0.08 -0.04 -0.00 -0.04 2.03 1.86 3kysA1 MET 363 HG2 -0.14 0.08 0.05 -0.04 2.63 2.58 3kysA1 MET 363 HG3 -0.11 0.07 0.10 -0.04 2.56 2.58 3kysA1 MET 363 HE3 -0.08 0.08 -0.00 -0.04 2.10 2.06 3kysA1 ASN 364 H 0.01 0.67 -0.10 -0.55 8.53 8.56 3kysA1 ASN 364 HA 0.05 0.03 0.42 -0.75 4.76 4.51 3kysA1 ASN 364 HB2 0.09 0.02 0.09 -0.04 2.88 3.05 3kysA1 ASN 364 HB3 0.09 0.02 0.01 -0.04 2.79 2.87 3kysA1 ASN 364 HD21 0.17 0.07 -0.00 -0.04 7.03 7.22 3kysA1 ASN 364 HD22 0.14 -0.01 -0.01 -0.04 7.74 7.82 3kysA1 SER 365 H 0.03 0.27 -0.42 -0.55 8.46 7.79 3kysA1 SER 365 HA 0.06 0.00 0.40 -0.75 4.49 4.19 3kysA1 SER 365 HB2 0.02 0.13 0.22 -0.04 3.95 4.28 3kysA1 SER 365 HB3 0.05 -0.06 0.05 -0.04 3.93 3.93 3kysA1 VAL 366 H 0.00 0.47 -0.18 -0.55 8.24 7.99 3kysA1 VAL 366 HA 0.03 0.03 0.55 -0.75 4.13 3.98 3kysA1 VAL 366 HB 0.05 -0.06 0.05 -0.04 2.12 2.12 3kysA1 VAL 366 HG13 -0.01 0.07 0.02 -0.04 0.97 1.01 3kysA1 VAL 366 HG23 -0.00 0.10 -0.08 -0.04 0.95 0.93 3kysA1 LEU 367 H 0.04 0.38 -0.22 -0.55 8.37 8.03 3kysA1 LEU 367 HA 0.16 -0.03 0.41 -0.75 4.35 4.13 3kysA1 LEU 367 HB2 0.07 0.05 0.22 -0.04 1.64 1.94 3kysA1 LEU 367 HB3 0.14 0.21 0.10 -0.04 1.64 2.05 3kysA1 LEU 367 HG 0.22 -0.06 -0.09 -0.04 1.64 1.68 3kysA1 LEU 367 HD13 0.02 -0.01 -0.09 -0.04 0.93 0.82 3kysA1 LEU 367 HD23 0.04 -0.03 -0.31 -0.04 0.89 0.55 3kysA1 GLU 368 H 0.04 0.26 -0.57 -0.55 8.60 7.79 3kysA1 GLU 368 HA 0.02 -0.01 0.40 -0.75 4.29 3.95 3kysA1 GLU 368 HB2 0.02 0.30 0.20 -0.04 2.09 2.57 3kysA1 GLU 368 HB3 0.01 -0.08 0.01 -0.04 1.99 1.88 3kysA1 GLU 368 HG2 0.04 0.05 0.10 -0.04 2.34 2.49 3kysA1 GLU 368 HG3 0.04 -0.04 0.11 -0.04 2.34 2.41 3kysA1 ASN 369 H -0.08 0.28 -0.18 -0.55 8.53 8.01 3kysA1 ASN 369 HA -0.16 0.15 0.67 -0.75 4.76 4.67 3kysA1 ASN 369 HB2 -0.82 0.05 0.17 -0.04 2.88 2.24 3kysA1 ASN 369 HB3 -0.74 -0.15 0.26 -0.04 2.79 2.12 3kysA1 ASN 369 HD21 0.16 -0.01 0.04 -0.04 7.03 7.17 3kysA1 ASN 369 HD22 -0.11 0.03 0.07 -0.04 7.74 7.68 3kysA1 PHE 370 H 0.05 0.70 -0.44 -0.55 8.34 8.11 3kysA1 PHE 370 HA -0.20 0.20 1.19 -0.75 4.62 5.04 3kysA1 PHE 370 HB2 -0.18 -0.03 -0.01 -0.04 3.15 2.88 3kysA1 PHE 370 HB3 -0.02 0.08 0.19 -0.04 3.06 3.27 3kysA1 PHE 370 HD2 -0.14 0.00 -0.08 -0.04 7.28 7.02 3kysA1 PHE 370 HE2 -0.58 -0.08 -0.14 -0.04 7.38 6.55 3kysA1 PHE 370 HZ -0.25 -0.08 -0.11 -0.04 7.32 6.83 3kysA1 THR 371 H -0.71 0.67 0.45 -0.55 8.28 8.15 3kysA1 THR 371 HA -0.15 0.26 0.88 -0.75 4.39 4.62 3kysA1 THR 371 HB -0.31 -0.06 0.10 -0.04 4.32 4.01 3kysA1 THR 371 HG23 -0.43 -0.02 -0.17 -0.04 1.22 0.56 3kysA1 ILE 372 H 0.14 0.51 0.38 -0.55 8.25 8.73 3kysA1 ILE 372 HA -0.03 0.23 1.11 -0.75 4.18 4.73 3kysA1 ILE 372 HB 0.29 -0.03 0.10 -0.04 1.89 2.22 3kysA1 ILE 372 HG12 -0.08 -0.02 0.04 -0.04 1.49 1.39 3kysA1 ILE 372 HG13 -0.15 -0.01 -0.37 -0.04 1.21 0.64 3kysA1 ILE 372 HG23 0.11 -0.01 -0.24 -0.04 0.93 0.74 3kysA1 ILE 372 HD13 0.22 -0.01 -0.11 -0.04 0.88 0.94 3kysA1 LEU 373 H 0.08 0.78 0.35 -0.55 8.37 9.04 3kysA1 LEU 373 HA -0.05 0.19 1.14 -0.75 4.35 4.87 3kysA1 LEU 373 HB2 0.09 0.00 0.00 -0.04 1.64 1.70 3kysA1 LEU 373 HB3 0.04 -0.07 0.16 -0.04 1.64 1.73 3kysA1 LEU 373 HG -0.07 0.02 -0.33 -0.04 1.64 1.22 3kysA1 LEU 373 HD13 -0.42 0.02 -0.09 -0.04 0.93 0.40 3kysA1 LEU 373 HD23 -0.03 -0.01 -0.09 -0.04 0.89 0.72 3kysA1 LEU 374 H -0.05 0.77 0.31 -0.55 8.37 8.86 3kysA1 LEU 374 HA 0.01 0.33 1.09 -0.75 4.35 5.02 3kysA1 LEU 374 HB2 0.01 0.00 0.02 -0.04 1.64 1.63 3kysA1 LEU 374 HB3 -0.03 -0.10 0.19 -0.04 1.64 1.66 3kysA1 LEU 374 HG 0.09 0.04 -0.07 -0.04 1.64 1.66 3kysA1 LEU 374 HD13 0.09 -0.01 -0.12 -0.04 0.93 0.85 3kysA1 LEU 374 HD23 0.05 -0.00 -0.28 -0.04 0.89 0.62 3kysA1 VAL 375 H -0.03 0.73 0.32 -0.55 8.24 8.70 3kysA1 VAL 375 HA -0.12 0.20 1.10 -0.75 4.13 4.55 3kysA1 VAL 375 HB -0.05 -0.05 0.11 -0.04 2.12 2.10 3kysA1 VAL 375 HG13 -0.08 -0.00 -0.15 -0.04 0.97 0.69 3kysA1 VAL 375 HG23 -0.04 0.00 -0.22 -0.04 0.95 0.64 3kysA1 VAL 376 H -0.17 0.85 0.35 -0.55 8.24 8.72 3kysA1 VAL 376 HA -0.16 0.33 1.16 -0.75 4.13 4.70 3kysA1 VAL 376 HB -0.32 -0.02 0.09 -0.04 2.12 1.83 3kysA1 VAL 376 HG13 -0.42 -0.02 -0.24 -0.04 0.97 0.26 3kysA1 VAL 376 HG23 -0.42 -0.00 -0.18 -0.04 0.95 0.31 3kysA1 THR 377 H -0.13 0.71 0.33 -0.55 8.28 8.63 3kysA1 THR 377 HA -0.11 -0.02 1.08 -0.75 4.39 4.59 3kysA1 THR 377 HB -0.07 0.00 -0.24 -0.04 4.32 3.98 3kysA1 THR 377 HG23 -0.06 -0.01 -0.19 -0.04 1.22 0.91 3kysA1 ASN 378 H -0.08 0.57 0.19 -0.55 8.53 8.67 3kysA1 ASN 378 HA -0.09 0.12 0.65 -0.75 4.76 4.69 3kysA1 ASN 378 HB2 -0.07 0.10 0.10 -0.04 2.88 2.98 3kysA1 ASN 378 HB3 -0.05 -0.08 0.21 -0.04 2.79 2.84 3kysA1 ASN 378 HD21 -0.02 0.04 -0.00 -0.04 7.03 7.01 3kysA1 ASN 378 HD22 -0.03 0.09 -0.01 -0.04 7.74 7.75 3kysA1 ARG 379 H -0.05 0.69 0.43 -0.55 8.46 8.97 3kysA1 ARG 379 HA -0.03 0.08 0.20 -0.75 4.34 3.84 3kysA1 ARG 379 HB2 -0.04 0.00 0.04 -0.04 1.90 1.85 3kysA1 ARG 379 HB3 -0.02 -0.00 0.13 -0.04 1.80 1.87 3kysA1 ARG 379 HG2 0.00 0.00 -0.21 -0.04 1.67 1.42 3kysA1 ARG 379 HG3 -0.01 0.02 -0.01 -0.04 1.67 1.63 3kysA1 ARG 379 HD2 -0.00 0.02 -0.06 -0.04 3.22 3.14 3kysA1 ARG 379 HD3 -0.03 -0.02 -0.07 -0.04 3.22 3.06 3kysA1 ASP 380 H -0.01 0.04 -0.06 -0.55 8.40 7.82 3kysA1 ASP 380 HA 0.00 0.15 0.44 -0.75 4.63 4.47 3kysA1 ASP 380 HB2 0.00 -0.07 0.11 -0.04 2.71 2.71 3kysA1 ASP 380 HB3 0.01 0.07 0.03 -0.04 2.70 2.76 3kysA1 THR 381 H -0.02 -0.00 -0.19 -0.55 8.28 7.52 3kysA1 THR 381 HA -0.01 0.25 0.76 -0.75 4.39 4.63 3kysA1 THR 381 HB -0.01 0.06 0.10 -0.04 4.32 4.43 3kysA1 THR 381 HG23 -0.01 -0.01 -0.05 -0.04 1.22 1.12 3kysA1 GLN 382 H -0.02 0.42 -0.16 -0.55 8.47 8.17 3kysA1 GLN 382 HA -0.02 0.05 0.19 -0.75 4.36 3.82 3kysA1 GLN 382 HB2 -0.01 0.25 -0.05 -0.04 2.15 2.30 3kysA1 GLN 382 HB3 -0.01 -0.08 0.14 -0.04 2.02 2.03 3kysA1 GLN 382 HG2 -0.01 0.06 -0.25 -0.04 2.40 2.16 3kysA1 GLN 382 HG3 -0.01 -0.05 -0.06 -0.04 2.39 2.23 3kysA1 GLN 382 HE21 -0.01 -0.14 0.03 -0.04 6.97 6.81 3kysA1 GLN 382 HE22 -0.01 0.12 0.02 -0.04 7.69 7.78 3kysA1 GLU 383 H -0.02 -0.07 -0.44 -0.55 8.60 7.52 3kysA1 GLU 383 HA -0.01 0.12 0.45 -0.75 4.29 4.09 3kysA1 GLU 383 HB2 -0.01 0.08 -0.02 -0.04 2.09 2.09 3kysA1 GLU 383 HB3 -0.03 -0.14 0.04 -0.04 1.99 1.83 3kysA1 GLU 383 HG2 -0.03 0.06 -0.61 -0.04 2.34 1.72 3kysA1 GLU 383 HG3 -0.01 0.04 -0.05 -0.04 2.34 2.28 3kysA1 THR 384 H -0.00 0.16 0.16 -0.55 8.28 8.05 3kysA1 THR 384 HA -0.07 0.04 0.54 -0.75 4.39 4.15 3kysA1 THR 384 HB 0.04 -0.02 0.16 -0.04 4.32 4.45 3kysA1 THR 384 HG23 -0.24 0.01 -0.28 -0.04 1.22 0.67 3kysA1 LEU 385 H -0.12 0.39 0.49 -0.55 8.37 8.59 3kysA1 LEU 385 HA -0.07 0.04 0.47 -0.75 4.35 4.04 3kysA1 LEU 385 HB2 -0.18 0.11 -0.11 -0.04 1.64 1.41 3kysA1 LEU 385 HB3 -0.15 -0.00 -0.12 -0.04 1.64 1.32 3kysA1 LEU 385 HG -0.11 -0.11 0.02 -0.04 1.64 1.40 3kysA1 LEU 385 HD13 -0.21 -0.01 -0.24 -0.04 0.93 0.43 3kysA1 LEU 385 HD23 -0.08 0.02 -0.10 -0.04 0.89 0.69 3kysA1 LEU 386 H -0.18 0.44 0.18 -0.55 8.37 8.26 3kysA1 LEU 386 HA -0.11 0.20 0.57 -0.75 4.35 4.25 3kysA1 LEU 386 HB2 -0.06 0.15 0.02 -0.04 1.64 1.71 3kysA1 LEU 386 HB3 -0.18 -0.14 -0.20 -0.04 1.64 1.09 3kysA1 LEU 386 HG -0.03 0.11 -0.08 -0.04 1.64 1.59 3kysA1 LEU 386 HD13 -0.08 -0.01 -0.20 -0.04 0.93 0.60 3kysA1 LEU 386 HD23 -0.11 -0.02 -0.50 -0.04 0.89 0.22 3kysA1 CYS 387 H -0.21 0.88 0.34 -0.55 8.50 8.97 3kysA1 CYS 387 HA -0.20 0.23 1.15 -0.75 4.58 5.01 3kysA1 CYS 387 HB2 -0.53 -0.04 -0.06 -0.04 2.97 2.30 3kysA1 CYS 387 HB3 -1.32 0.00 0.03 -0.04 2.97 1.65 3kysA1 MET 388 H -0.09 0.97 0.38 -0.55 8.47 9.18 3kysA1 MET 388 HA 0.03 0.25 1.11 -0.75 4.52 5.15 3kysA1 MET 388 HB2 -0.05 -0.02 -0.17 -0.04 2.15 1.86 3kysA1 MET 388 HB3 -0.06 -0.06 0.12 -0.04 2.03 1.98 3kysA1 MET 388 HG2 -0.09 0.00 -0.23 -0.04 2.63 2.28 3kysA1 MET 388 HG3 -0.03 0.03 -0.10 -0.04 2.56 2.42 3kysA1 MET 388 HE3 -0.27 -0.01 -0.14 -0.04 2.10 1.64 3kysA1 ALA 389 H -0.05 0.70 0.40 -0.55 8.40 8.90 3kysA1 ALA 389 HA -0.20 0.15 1.01 -0.75 4.34 4.55 3kysA1 ALA 389 HB3 -0.41 -0.01 0.09 -0.04 1.41 1.04 3kysA1 CYS 390 H 0.16 0.51 0.39 -0.55 8.50 9.01 3kysA1 CYS 390 HA -0.14 0.29 1.09 -0.75 4.58 5.06 3kysA1 CYS 390 HB2 0.13 -0.08 0.22 -0.04 2.97 3.19 3kysA1 CYS 390 HB3 -0.14 0.02 -0.03 -0.04 2.97 2.77 3kysA1 VAL 391 H -0.27 0.65 0.50 -0.55 8.24 8.58 3kysA1 VAL 391 HA -0.07 0.28 1.04 -0.75 4.13 4.62 3kysA1 VAL 391 HB -0.15 -0.06 0.14 -0.04 2.12 2.00 3kysA1 VAL 391 HG13 -0.08 0.03 0.01 -0.04 0.97 0.89 3kysA1 VAL 391 HG23 -0.02 0.00 -0.09 -0.04 0.95 0.80 3kysA1 PHE 392 H 0.15 0.37 0.25 -0.55 8.34 8.56 3kysA1 PHE 392 HA 0.02 0.22 1.20 -0.75 4.62 5.30 3kysA1 PHE 392 HB2 0.22 0.05 0.04 -0.04 3.15 3.42 3kysA1 PHE 392 HB3 0.12 0.02 -0.06 -0.04 3.06 3.10 3kysA1 PHE 392 HD2 0.23 0.08 -0.12 -0.04 7.28 7.43 3kysA1 PHE 392 HE2 -0.10 -0.04 -0.15 -0.04 7.38 7.04 3kysA1 PHE 392 HZ 0.12 -0.03 -0.14 -0.04 7.32 7.22 3kysA1 GLU 393 H -0.12 0.76 0.43 -0.55 8.60 9.12 3kysA1 GLU 393 HA 0.07 0.16 0.46 -0.75 4.29 4.22 3kysA1 GLU 393 HB2 -0.46 -0.00 0.04 -0.04 2.09 1.63 3kysA1 GLU 393 HB3 0.12 0.00 0.14 -0.04 1.99 2.21 3kysA1 GLU 393 HG2 0.02 0.06 0.13 -0.04 2.34 2.51 3kysA1 GLU 393 HG3 -0.17 -0.01 -0.21 -0.04 2.34 1.92 3kysA1 VAL 394 H 0.13 0.12 0.11 -0.55 8.24 8.05 3kysA1 VAL 394 HA 0.18 0.18 0.93 -0.75 4.13 4.67 3kysA1 VAL 394 HB 0.10 -0.07 0.08 -0.04 2.12 2.18 3kysA1 VAL 394 HG13 0.10 0.07 -0.04 -0.04 0.97 1.06 3kysA1 VAL 394 HG23 0.02 0.00 -0.11 -0.04 0.95 0.82 3kysA1 SER 395 H 0.24 0.85 0.21 -0.55 8.46 9.21 3kysA1 SER 395 HA 0.32 0.01 0.49 -0.75 4.49 4.55 3kysA1 SER 395 HB2 0.29 0.10 -0.29 -0.04 3.95 4.02 3kysA1 SER 395 HB3 0.18 -0.06 -0.07 -0.04 3.93 3.94 3kysA1 ASN 396 H 0.08 0.11 0.09 -0.55 8.53 8.26 3kysA1 ASN 396 HA 0.06 0.20 0.55 -0.75 4.76 4.81 3kysA1 ASN 396 HB2 0.09 0.02 -0.10 -0.04 2.88 2.84 3kysA1 ASN 396 HB3 0.05 -0.03 0.14 -0.04 2.79 2.90 3kysA1 ASN 396 HD21 0.04 -0.01 0.04 -0.04 7.03 7.05 3kysA1 ASN 396 HD22 0.06 -0.05 0.03 -0.04 7.74 7.74 3kysA1 SER 397 H 0.04 0.20 0.04 -0.55 8.46 8.19 3kysA1 SER 397 HA -0.03 0.07 0.83 -0.75 4.49 4.60 3kysA1 SER 397 HB2 -0.03 -0.11 0.07 -0.04 3.95 3.84 3kysA1 SER 397 HB3 0.04 0.60 0.13 -0.04 3.93 4.66 3kysA1 GLU 398 H -0.14 0.06 0.18 -0.55 8.60 8.15 3kysA1 GLU 398 HA -0.08 0.09 0.55 -0.75 4.29 4.10 3kysA1 GLU 398 HB2 -0.15 0.01 0.13 -0.04 2.09 2.04 3kysA1 GLU 398 HB3 -0.43 -0.07 0.13 -0.04 1.99 1.58 3kysA1 GLU 398 HG2 -0.16 0.03 -0.19 -0.04 2.34 1.98 3kysA1 GLU 398 HG3 -0.09 0.01 0.04 -0.04 2.34 2.25 3kysA1 HIS 399 H -0.46 -0.04 -0.01 -0.55 8.41 7.36 3kysA1 HIS 399 HA 0.03 0.07 0.64 -0.75 4.63 4.62 3kysA1 HIS 399 HB2 0.01 0.05 -0.04 -0.04 3.26 3.24 3kysA1 HIS 399 HB3 0.03 0.01 0.07 -0.04 3.20 3.26 3kysA1 HIS 399 HD2 -0.02 0.00 0.05 -0.04 6.97 6.95 3kysA1 HIS 399 HE1 -0.00 0.01 -0.00 -0.04 7.75 7.72 3kysA1 GLY 400 H 0.16 0.03 0.07 -0.55 8.43 8.15 3kysA1 GLY 400 HA2 0.12 0.11 0.15 -0.51 4.01 3.89 3kysA1 GLY 400 HA3 0.15 -0.06 0.43 -0.51 4.01 4.01 3kysA1 ALA 401 H 0.18 0.06 0.15 -0.55 8.40 8.25 3kysA1 ALA 401 HA 0.22 0.23 0.50 -0.75 4.34 4.54 3kysA1 ALA 401 HB3 0.14 0.00 0.17 -0.04 1.41 1.68 3kysA1 GLN 402 H 0.38 0.43 0.42 -0.55 8.47 9.14 3kysA1 GLN 402 HA 0.11 0.15 0.58 -0.75 4.36 4.45 3kysA1 GLN 402 HB2 0.02 -0.06 0.03 -0.04 2.15 2.10 3kysA1 GLN 402 HB3 -0.10 -0.05 0.17 -0.04 2.02 1.99 3kysA1 GLN 402 HG2 0.03 0.27 -0.24 -0.04 2.40 2.41 3kysA1 GLN 402 HG3 0.03 0.08 -0.31 -0.04 2.39 2.14 3kysA1 GLN 402 HE21 -0.14 -0.04 0.00 -0.04 6.97 6.75 3kysA1 GLN 402 HE22 -0.13 0.03 0.04 -0.04 7.69 7.59 3kysA1 HIS 403 H -0.07 0.27 0.20 -0.55 8.41 8.26 3kysA1 HIS 403 HA 0.36 0.27 0.68 -0.75 4.63 5.19 3kysA1 HIS 403 HB2 -0.31 0.06 -0.02 -0.04 3.26 2.95 3kysA1 HIS 403 HB3 0.19 0.06 -0.20 -0.04 3.20 3.21 3kysA1 HIS 403 HD2 -0.00 -0.02 -0.17 -0.04 6.97 6.73 3kysA1 HIS 403 HE1 -0.02 -0.01 -0.08 -0.04 7.75 7.60 3kysA1 HIS 404 H 0.25 0.49 0.33 -0.55 8.41 8.94 3kysA1 HIS 404 HA -0.16 0.18 0.87 -0.75 4.63 4.76 3kysA1 HIS 404 HB2 0.10 -0.05 0.11 -0.04 3.26 3.38 3kysA1 HIS 404 HB3 -0.57 0.05 -0.02 -0.04 3.20 2.62 3kysA1 HIS 404 HD2 -0.11 0.02 0.07 -0.04 6.97 6.91 3kysA1 HIS 404 HE1 -0.09 -0.01 -0.05 -0.04 7.75 7.56 3kysA1 ILE 405 H -0.16 0.21 0.13 -0.55 8.25 7.88 3kysA1 ILE 405 HA -0.07 0.23 1.16 -0.75 4.18 4.75 3kysA1 ILE 405 HB -0.01 -0.01 0.10 -0.04 1.89 1.93 3kysA1 ILE 405 HG12 -0.03 0.03 -0.14 -0.04 1.49 1.31 3kysA1 ILE 405 HG13 0.18 -0.07 -0.29 -0.04 1.21 1.00 3kysA1 ILE 405 HG23 0.07 -0.00 -0.15 -0.04 0.93 0.81 3kysA1 ILE 405 HD13 0.00 -0.00 -0.09 -0.04 0.88 0.75 3kysA1 TYR 406 H 0.16 0.93 0.39 -0.55 8.29 9.22 3kysA1 TYR 406 HA 0.06 0.36 0.96 -0.75 4.56 5.18 3kysA1 TYR 406 HB2 -0.01 -0.10 -0.06 -0.04 3.06 2.84 3kysA1 TYR 406 HB3 -0.01 0.01 -0.22 -0.04 2.98 2.72 3kysA1 TYR 406 HD2 -0.01 0.06 -0.23 -0.04 7.15 6.92 3kysA1 TYR 406 HE2 -0.03 -0.02 -0.10 -0.04 6.85 6.65 3kysA1 ARG 407 H 0.12 0.51 0.25 -0.55 8.46 8.79 3kysA1 ARG 407 HA -0.15 0.15 1.03 -0.75 4.34 4.62 3kysA1 ARG 407 HB2 -0.18 0.10 0.09 -0.04 1.90 1.87 3kysA1 ARG 407 HB3 -0.04 0.03 0.11 -0.04 1.80 1.86 3kysA1 ARG 407 HG2 0.05 0.19 0.00 -0.04 1.67 1.87 3kysA1 ARG 407 HG3 0.00 -0.19 0.03 -0.04 1.67 1.48 3kysA1 ARG 407 HD2 0.01 -0.08 -0.03 -0.04 3.22 3.08 3kysA1 ARG 407 HD3 -0.02 0.00 -0.00 -0.04 3.22 3.15 3kysA1 LEU 408 H -0.14 0.45 0.17 -0.55 8.37 8.30 3kysA1 LEU 408 HA -0.12 0.16 0.72 -0.75 4.35 4.36 3kysA1 LEU 408 HB2 -0.03 0.05 -0.11 -0.04 1.64 1.51 3kysA1 LEU 408 HB3 -0.34 -0.09 -0.06 -0.04 1.64 1.11 3kysA1 LEU 408 HG -0.04 -0.06 -0.30 -0.04 1.64 1.21 3kysA1 LEU 408 HD13 -0.07 -0.01 -0.20 -0.04 0.93 0.61 3kysA1 LEU 408 HD23 -0.18 -0.01 -0.17 -0.04 0.89 0.50 3kysA1 VAL 409 H -0.15 0.62 0.37 -0.55 8.24 8.53 3kysA1 VAL 409 HA 0.10 0.22 0.86 -0.75 4.13 4.57 3kysA1 VAL 409 HB 0.01 0.04 0.06 -0.04 2.12 2.19 3kysA1 VAL 409 HG13 -0.00 0.04 -0.25 -0.04 0.97 0.72 3kysA1 VAL 409 HG23 -0.05 -0.03 -0.26 -0.04 0.95 0.57 3kysA1 LYS 410 H 0.14 0.25 0.17 -0.55 8.42 8.43 3kysA1 LYS 410 HA -0.07 0.07 0.94 -0.75 4.32 4.51 3kysA1 LYS 410 HB2 0.27 0.11 0.00 -0.04 1.87 2.20 3kysA1 LYS 410 HB3 0.16 0.09 0.02 -0.04 1.79 2.02 3kysA1 LYS 410 HG2 0.05 -0.29 0.09 -0.04 1.46 1.26 3kysA1 LYS 410 HG3 0.01 -0.03 0.13 -0.04 1.46 1.53 3kysA1 LYS 410 HD2 0.20 0.13 -0.02 -0.04 1.69 1.96 3kysA1 LYS 410 HD3 0.09 -0.01 0.00 -0.04 1.68 1.73 3kysA1 LYS 410 HE2 0.14 -0.09 0.00 -0.04 2.99 3.01 3kysA1 LYS 410 HE3 0.24 0.05 -0.05 -0.04 2.99 3.19 3kysA1 ASP 411 H -0.00 0.14 0.06 -0.55 8.40 8.05 3kysA1 ASP 411 HA 0.01 0.23 0.46 -0.75 4.63 4.58 3kysA1 ASP 411 HB2 -0.01 -0.00 0.03 -0.04 2.71 2.68 3kysA1 ASP 411 HB3 -0.01 0.06 0.05 -0.04 2.70 2.76