============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 21 rings ring int. center anis. iso. PHE 2 1.000 -11.201 3.957 -63.635 -99.200 -91.000 TYR 6 0.840 0.348 7.568 -55.706 -99.200 -91.000 TYR 26 0.840 -0.463 12.607 -51.308 -99.200 -91.000 TRP 27 1.040 -7.640 9.677 -50.055 -99.200 -91.000 TRP6 27 1.020 -9.005 8.571 -51.627 -99.200 -91.000 HIS 31 0.900 -8.632 14.621 -50.699 -99.200 -91.000 HIS 51 0.900 -6.498 -4.933 -42.452 -99.200 -91.000 TYR 71 0.840 -0.419 4.725 -59.349 -99.200 -91.000 PHE 76 1.000 0.964 -11.172 -49.016 -99.200 -91.000 TRP 84 1.040 -1.851 -15.295 -55.705 -99.200 -91.000 TRP6 84 1.020 -0.209 -14.417 -54.248 -99.200 -91.000 TRP 88 1.040 -5.321 -18.566 -51.113 -99.200 -91.000 TRP6 88 1.020 -4.501 -16.355 -51.111 -99.200 -91.000 TRP 93 1.040 -10.464 -18.837 -47.926 -99.200 -91.000 TRP6 93 1.020 -9.475 -16.759 -48.448 -99.200 -91.000 PHE 107 1.000 -4.653 -11.387 -49.049 -99.200 -91.000 TRP 121 1.040 -6.386 -3.849 -56.871 -99.200 -91.000 TRP6 121 1.020 -6.069 -3.619 -54.539 -99.200 -91.000 HIS 123 0.900 5.236 -3.187 -57.716 -99.200 -91.000 HIS 127 0.900 13.198 3.287 -50.335 -99.200 -91.000 PHE 130 1.000 5.748 7.411 -60.411 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2qkkM1 ASP 138 HA 0.04 -0.02 0.15 -0.75 4.63 4.04 2qkkM1 PHE 139 H 0.33 0.12 0.10 -0.55 8.34 8.34 2qkkM1 PHE 139 HA -0.01 0.35 0.77 -0.75 4.62 4.99 2qkkM1 PHE 139 HB2 -0.02 -0.05 0.05 -0.04 3.15 3.10 2qkkM1 PHE 139 HB3 -0.04 -0.06 -0.08 -0.04 3.06 2.85 2qkkM1 PHE 139 HD2 -0.04 -0.01 -0.20 -0.04 7.28 7.00 2qkkM1 PHE 139 HE2 -0.03 0.02 -0.08 -0.04 7.38 7.25 2qkkM1 PHE 139 HZ -0.01 -0.03 -0.06 -0.04 7.32 7.18 2qkkM1 VAL 140 H 0.09 0.33 0.47 -0.55 8.24 8.57 2qkkM1 VAL 140 HA 0.10 0.18 0.95 -0.75 4.13 4.60 2qkkM1 VAL 140 HB 0.12 -0.05 0.12 -0.04 2.12 2.27 2qkkM1 VAL 140 HG13 0.30 -0.01 -0.15 -0.04 0.97 1.08 2qkkM1 VAL 140 HG23 0.07 0.04 -0.05 -0.04 0.95 0.97 2qkkM1 VAL 141 H 0.06 0.21 0.20 -0.55 8.24 8.15 2qkkM1 VAL 141 HA -0.07 0.15 0.99 -0.75 4.13 4.45 2qkkM1 VAL 141 HB -0.02 0.01 0.06 -0.04 2.12 2.13 2qkkM1 VAL 141 HG13 -0.03 -0.02 -0.01 -0.04 0.97 0.87 2qkkM1 VAL 141 HG23 0.05 0.01 -0.02 -0.04 0.95 0.95 2qkkM1 VAL 142 H -0.30 0.50 0.35 -0.55 8.24 8.24 2qkkM1 VAL 142 HA -0.46 0.25 0.81 -0.75 4.13 3.97 2qkkM1 VAL 142 HB -1.16 0.07 -0.30 -0.04 2.12 0.70 2qkkM1 VAL 142 HG13 -0.48 0.00 -0.16 -0.04 0.97 0.29 2qkkM1 VAL 142 HG23 -1.39 0.01 -0.22 -0.04 0.95 -0.69 2qkkM1 TYR 143 H -0.15 0.64 0.28 -0.55 8.29 8.51 2qkkM1 TYR 143 HA -0.02 0.20 1.15 -0.75 4.56 5.14 2qkkM1 TYR 143 HB2 0.05 -0.02 0.07 -0.04 3.06 3.13 2qkkM1 TYR 143 HB3 -0.01 0.01 -0.13 -0.04 2.98 2.82 2qkkM1 TYR 143 HD2 0.00 0.18 -0.00 -0.04 7.15 7.29 2qkkM1 TYR 143 HE2 -0.39 0.06 -0.03 -0.04 6.85 6.46 2qkkM1 THR 144 H 0.07 0.46 0.20 -0.55 8.28 8.46 2qkkM1 THR 144 HA 0.02 0.26 0.90 -0.75 4.39 4.82 2qkkM1 THR 144 HB 0.03 0.09 -0.08 -0.04 4.32 4.32 2qkkM1 THR 144 HG23 -0.11 0.01 -0.27 -0.04 1.22 0.81 2qkkM1 ASP 145 H 0.06 0.52 0.18 -0.55 8.40 8.62 2qkkM1 ASP 145 HA 0.08 -0.00 0.56 -0.75 4.63 4.51 2qkkM1 ASP 145 HB2 0.05 0.08 -0.30 -0.04 2.71 2.50 2qkkM1 ASP 145 HB3 0.04 -0.03 -0.33 -0.04 2.70 2.35 2qkkM1 GLY 146 H 0.07 0.10 0.21 -0.55 8.43 8.26 2qkkM1 GLY 146 HA2 0.06 0.33 0.89 -0.51 4.01 4.78 2qkkM1 GLY 146 HA3 0.07 -0.10 0.25 -0.51 4.01 3.72 2qkkM1 CYS 147 H 0.04 0.71 0.36 -0.55 8.50 9.06 2qkkM1 CYS 147 HA 0.03 0.11 0.93 -0.75 4.58 4.89 2qkkM1 CYS 147 HB2 0.03 -0.03 -0.39 -0.04 2.97 2.53 2qkkM1 CYS 147 HB3 0.03 0.24 -0.07 -0.04 2.97 3.13 2qkkM1 CYS 148 H 0.02 0.19 0.02 -0.55 8.50 8.18 2qkkM1 CYS 148 HA 0.01 0.23 0.56 -0.75 4.58 4.63 2qkkM1 CYS 148 HB2 0.01 0.10 -0.39 -0.04 2.97 2.65 2qkkM1 CYS 148 HB3 0.01 -0.10 -0.02 -0.04 2.97 2.83 2qkkM1 SER 149 H 0.01 0.59 0.09 -0.55 8.46 8.60 2qkkM1 SER 149 HA 0.01 0.03 0.52 -0.75 4.49 4.30 2qkkM1 SER 149 HB2 0.01 -0.00 0.05 -0.04 3.95 3.96 2qkkM1 SER 149 HB3 0.01 0.01 0.12 -0.04 3.93 4.03 2qkkM1 SER 150 H 0.01 0.14 0.14 -0.55 8.46 8.20 2qkkM1 SER 150 HA 0.00 0.05 0.27 -0.75 4.49 4.06 2qkkM1 SER 150 HB2 0.00 0.25 -0.33 -0.04 3.95 3.83 2qkkM1 SER 150 HB3 0.00 -0.14 -0.04 -0.04 3.93 3.71 2qkkM1 ASN 151 H 0.00 0.11 -0.18 -0.55 8.53 7.92 2qkkM1 ASN 151 HA 0.00 0.05 0.41 -0.75 4.76 4.47 2qkkM1 ASN 151 HB2 0.00 0.20 0.06 -0.04 2.88 3.11 2qkkM1 ASN 151 HB3 0.00 0.01 0.13 -0.04 2.79 2.89 2qkkM1 ASN 151 HD21 -0.01 -0.08 -0.01 -0.04 7.03 6.89 2qkkM1 ASN 151 HD22 -0.00 0.07 -0.04 -0.04 7.74 7.72 2qkkM1 GLY 152 H -0.00 0.19 0.24 -0.55 8.43 8.31 2qkkM1 GLY 152 HA2 -0.00 0.02 0.35 -0.51 4.01 3.87 2qkkM1 GLY 152 HA3 -0.00 0.04 0.48 -0.51 4.01 4.02 2qkkM1 ARG 153 H -0.00 0.37 -0.29 -0.55 8.46 7.99 2qkkM1 ARG 153 HA 0.00 0.22 0.84 -0.75 4.34 4.66 2qkkM1 ARG 153 HB2 0.00 0.04 -0.13 -0.04 1.90 1.76 2qkkM1 ARG 153 HB3 0.00 -0.20 0.11 -0.04 1.80 1.67 2qkkM1 ARG 153 HG2 0.00 0.05 -0.05 -0.04 1.67 1.63 2qkkM1 ARG 153 HG3 0.00 0.10 -0.44 -0.04 1.67 1.29 2qkkM1 ARG 153 HD2 0.00 -0.13 -0.05 -0.04 3.22 3.00 2qkkM1 ARG 153 HD3 0.00 -0.00 -0.01 -0.04 3.22 3.17 2qkkM1 ARG 154 H 0.00 0.08 0.08 -0.55 8.46 8.07 2qkkM1 ARG 154 HA -0.00 0.06 0.37 -0.75 4.34 4.01 2qkkM1 ARG 155 H 0.00 0.03 -0.13 -0.55 8.46 7.81 2qkkM1 ARG 155 HA -0.00 0.30 1.05 -0.75 4.34 4.94 2qkkM1 PRO 156 HA 0.00 0.31 0.41 -0.51 4.44 4.65 2qkkM1 PRO 156 HB2 -0.00 0.03 0.11 -0.04 2.28 2.37 2qkkM1 PRO 156 HB3 -0.00 -0.12 0.06 -0.04 2.02 1.92 2qkkM1 PRO 156 HG2 -0.00 -0.05 0.15 -0.04 2.03 2.09 2qkkM1 PRO 156 HG3 -0.00 0.05 0.19 -0.04 2.03 2.23 2qkkM1 PRO 156 HD2 -0.00 0.06 0.21 -0.04 3.68 3.90 2qkkM1 PRO 156 HD3 -0.00 0.40 -0.29 -0.04 3.65 3.72 2qkkM1 ARG 157 H 0.00 0.27 0.03 -0.55 8.46 8.21 2qkkM1 ARG 157 HA 0.00 0.16 0.67 -0.75 4.34 4.42 2qkkM1 ARG 157 HB2 0.00 0.16 -0.14 -0.04 1.90 1.89 2qkkM1 ARG 157 HB3 0.00 -0.11 0.04 -0.04 1.80 1.70 2qkkM1 ARG 157 HG2 0.01 -0.14 -0.08 -0.04 1.67 1.42 2qkkM1 ARG 157 HG3 0.00 0.17 -0.07 -0.04 1.67 1.73 2qkkM1 ARG 157 HD2 0.00 -0.07 -0.05 -0.04 3.22 3.07 2qkkM1 ARG 157 HD3 0.00 -0.15 -0.21 -0.04 3.22 2.83 2qkkM1 ALA 158 H 0.00 0.20 0.07 -0.55 8.40 8.12 2qkkM1 ALA 158 HA 0.01 0.09 0.97 -0.75 4.34 4.66 2qkkM1 ALA 158 HB3 0.01 -0.02 0.07 -0.04 1.41 1.43 2qkkM1 GLY 159 H 0.02 0.63 0.47 -0.55 8.43 9.01 2qkkM1 GLY 159 HA2 0.02 -0.12 0.84 -0.51 4.01 4.24 2qkkM1 GLY 159 HA3 0.02 0.09 0.32 -0.51 4.01 3.93 2qkkM1 ILE 160 H 0.04 0.77 0.34 -0.55 8.25 8.85 2qkkM1 ILE 160 HA 0.05 0.12 1.21 -0.75 4.18 4.80 2qkkM1 ILE 160 HB 0.07 -0.01 0.07 -0.04 1.89 1.99 2qkkM1 ILE 160 HG12 0.05 0.05 0.03 -0.04 1.49 1.58 2qkkM1 ILE 160 HG13 0.07 0.00 -0.18 -0.04 1.21 1.05 2qkkM1 ILE 160 HG23 0.07 -0.01 -0.28 -0.04 0.93 0.66 2qkkM1 ILE 160 HD13 0.08 0.01 -0.13 -0.04 0.88 0.80 2qkkM1 GLY 161 H 0.05 0.56 0.40 -0.55 8.43 8.90 2qkkM1 GLY 161 HA2 0.06 0.34 0.95 -0.51 4.01 4.85 2qkkM1 GLY 161 HA3 0.04 -0.02 0.42 -0.51 4.01 3.94 2qkkM1 VAL 162 H 0.08 0.23 0.07 -0.55 8.24 8.08 2qkkM1 VAL 162 HA -0.04 0.21 0.69 -0.75 4.13 4.23 2qkkM1 VAL 162 HB 0.04 0.15 0.03 -0.04 2.12 2.30 2qkkM1 VAL 162 HG13 0.17 0.01 0.03 -0.04 0.97 1.13 2qkkM1 VAL 162 HG23 -0.13 -0.02 -0.10 -0.04 0.95 0.66 2qkkM1 TYR 163 H 0.08 0.53 0.28 -0.55 8.29 8.63 2qkkM1 TYR 163 HA 0.03 0.09 0.79 -0.75 4.56 4.71 2qkkM1 TYR 163 HB2 -0.02 -0.03 -0.04 -0.04 3.06 2.93 2qkkM1 TYR 163 HB3 0.01 -0.04 0.18 -0.04 2.98 3.10 2qkkM1 TYR 163 HD2 0.00 0.01 -0.01 -0.04 7.15 7.12 2qkkM1 TYR 163 HE2 -0.01 0.02 -0.18 -0.04 6.85 6.64 2qkkM1 TRP 164 H 0.03 0.15 0.20 -0.55 7.97 7.80 2qkkM1 TRP 164 HA -0.24 0.22 0.85 -0.75 4.62 4.70 2qkkM1 TRP 164 HB2 -0.59 -0.10 -0.01 -0.04 3.23 2.49 2qkkM1 TRP 164 HB3 -0.82 0.05 0.03 -0.04 3.23 2.46 2qkkM1 TRP 164 HD1 -0.14 0.11 -0.39 -0.04 7.22 6.76 2qkkM1 TRP 164 HE1 -0.08 0.07 -0.05 -0.04 10.20 10.10 2qkkM1 TRP 164 HE3 -0.21 0.01 -0.00 -0.04 7.59 7.35 2qkkM1 TRP 164 HZ2 -0.07 0.18 0.02 -0.04 7.44 7.53 2qkkM1 TRP 164 HZ3 -0.09 -0.03 -0.14 -0.04 7.13 6.82 2qkkM1 TRP 164 HH2 -0.09 -0.02 -0.12 -0.04 7.19 6.92 2qkkM1 GLY 165 H -0.91 0.00 0.06 -0.55 8.43 7.04 2qkkM1 GLY 165 HA2 -0.53 0.04 0.28 -0.51 4.01 3.29 2qkkM1 GLY 165 HA3 -0.06 0.25 0.57 -0.51 4.01 4.26 2qkkM1 PRO 166 HA 0.29 -0.03 0.48 -0.51 4.44 4.67 2qkkM1 PRO 166 HB2 0.08 0.07 0.05 -0.04 2.28 2.45 2qkkM1 PRO 166 HB3 0.15 -0.01 0.13 -0.04 2.02 2.25 2qkkM1 PRO 166 HG2 0.05 0.08 0.13 -0.04 2.03 2.26 2qkkM1 PRO 166 HG3 0.06 0.04 0.09 -0.04 2.03 2.19 2qkkM1 PRO 166 HD2 0.03 0.16 0.18 -0.04 3.68 4.01 2qkkM1 PRO 166 HD3 0.14 0.08 0.17 -0.04 3.65 4.00 2qkkM1 GLY 167 H 0.18 0.10 0.27 -0.55 8.43 8.42 2qkkM1 GLY 167 HA2 0.08 0.02 0.33 -0.51 4.01 3.93 2qkkM1 GLY 167 HA3 0.05 0.08 0.43 -0.51 4.01 4.06 2qkkM1 HIS 168 H 0.18 0.45 -0.15 -0.55 8.41 8.34 2qkkM1 HIS 168 HA 0.01 0.20 0.39 -0.75 4.63 4.47 2qkkM1 HIS 168 HB2 0.01 0.07 -0.14 -0.04 3.26 3.17 2qkkM1 HIS 168 HB3 0.11 -0.22 0.07 -0.04 3.20 3.12 2qkkM1 HIS 168 HD2 0.07 0.12 -0.17 -0.04 6.97 6.95 2qkkM1 HIS 168 HE1 -0.27 0.07 -0.09 -0.04 7.75 7.41 2qkkM1 PRO 169 HA 0.06 0.11 0.40 -0.51 4.44 4.50 2qkkM1 PRO 169 HB2 -0.01 0.04 0.13 -0.04 2.28 2.40 2qkkM1 PRO 169 HB3 -0.02 0.03 0.14 -0.04 2.02 2.12 2qkkM1 PRO 169 HG2 0.02 0.05 -0.07 -0.04 2.03 1.99 2qkkM1 PRO 169 HG3 -0.13 0.04 0.05 -0.04 2.03 1.96 2qkkM1 PRO 169 HD2 -0.91 0.05 0.17 -0.04 3.68 2.95 2qkkM1 PRO 169 HD3 -0.20 0.21 0.22 -0.04 3.65 3.84 2qkkM1 LEU 170 H 0.31 -0.06 -0.99 -0.55 8.37 7.08 2qkkM1 LEU 170 HA -0.03 0.25 0.80 -0.75 4.35 4.62 2qkkM1 LEU 170 HB2 -0.58 -0.06 -0.13 -0.04 1.64 0.83 2qkkM1 LEU 170 HB3 -1.09 -0.02 -0.00 -0.04 1.64 0.49 2qkkM1 LEU 170 HG -0.33 -0.01 0.01 -0.04 1.64 1.28 2qkkM1 LEU 170 HD13 -0.11 0.02 -0.07 -0.04 0.93 0.73 2qkkM1 LEU 170 HD23 -0.69 0.01 -0.11 -0.04 0.89 0.06 2qkkM1 ASN 171 H 0.19 0.51 0.00 -0.55 8.53 8.68 2qkkM1 ASN 171 HA 0.33 0.20 0.74 -0.75 4.76 5.28 2qkkM1 ASN 171 HB2 0.19 0.12 0.25 -0.04 2.88 3.41 2qkkM1 ASN 171 HB3 0.25 -0.03 0.08 -0.04 2.79 3.05 2qkkM1 ASN 171 HD21 0.19 0.45 0.35 -0.04 7.03 7.98 2qkkM1 ASN 171 HD22 0.22 0.10 0.18 -0.04 7.74 8.20 2qkkM1 VAL 172 H 0.21 0.39 0.33 -0.55 8.24 8.62 2qkkM1 VAL 172 HA 0.09 0.20 0.88 -0.75 4.13 4.54 2qkkM1 VAL 172 HB 0.11 0.08 -0.16 -0.04 2.12 2.11 2qkkM1 VAL 172 HG13 0.12 -0.00 -0.16 -0.04 0.97 0.88 2qkkM1 VAL 172 HG23 0.06 -0.02 -0.08 -0.04 0.95 0.87 2qkkM1 GLY 173 H 0.06 0.23 -0.05 -0.55 8.43 8.13 2qkkM1 GLY 173 HA2 0.06 0.37 0.69 -0.51 4.01 4.62 2qkkM1 GLY 173 HA3 0.05 -0.01 0.21 -0.51 4.01 3.75 2qkkM1 ILE 174 H 0.05 0.25 0.12 -0.55 8.25 8.12 2qkkM1 ILE 174 HA 0.03 0.26 0.90 -0.75 4.18 4.62 2qkkM1 ILE 174 HB 0.03 0.02 0.12 -0.04 1.89 2.01 2qkkM1 ILE 174 HG12 0.05 -0.01 -0.04 -0.04 1.49 1.45 2qkkM1 ILE 174 HG13 0.03 -0.02 -0.54 -0.04 1.21 0.64 2qkkM1 ILE 174 HG23 0.05 -0.00 -0.10 -0.04 0.93 0.83 2qkkM1 ILE 174 HD13 0.04 0.01 -0.09 -0.04 0.88 0.79 2qkkM1 ARG 175 H 0.02 0.13 0.19 -0.55 8.46 8.25 2qkkM1 ARG 175 HA 0.01 0.05 0.94 -0.75 4.34 4.59 2qkkM1 ARG 175 HB2 0.01 0.40 0.23 -0.04 1.90 2.50 2qkkM1 ARG 175 HB3 0.01 -0.15 0.17 -0.04 1.80 1.78 2qkkM1 ARG 175 HG2 -0.00 -0.01 -0.36 -0.04 1.67 1.26 2qkkM1 ARG 175 HG3 0.00 0.21 0.08 -0.04 1.67 1.92 2qkkM1 ARG 175 HD2 0.00 0.15 0.06 -0.04 3.22 3.40 2qkkM1 ARG 175 HD3 -0.00 -0.12 -0.01 -0.04 3.22 3.04 2qkkM1 LEU 176 H 0.01 0.20 0.07 -0.55 8.37 8.10 2qkkM1 LEU 176 HA -0.03 0.02 0.26 -0.75 4.35 3.86 2qkkM1 LEU 176 HB2 0.00 -0.09 -0.11 -0.04 1.64 1.39 2qkkM1 LEU 176 HB3 -0.01 -0.03 -0.08 -0.04 1.64 1.47 2qkkM1 LEU 176 HG -0.06 0.24 -0.48 -0.04 1.64 1.29 2qkkM1 LEU 176 HD13 -0.17 -0.01 -0.07 -0.04 0.93 0.64 2qkkM1 LEU 176 HD23 -0.01 -0.09 -0.11 -0.04 0.89 0.63 2qkkM1 PRO 177 HA -0.03 0.05 0.49 -0.51 4.44 4.44 2qkkM1 PRO 177 HB2 -0.05 -0.04 0.01 -0.04 2.28 2.16 2qkkM1 PRO 177 HB3 -0.03 0.05 0.12 -0.04 2.02 2.13 2qkkM1 PRO 177 HG2 -0.14 -0.04 0.06 -0.04 2.03 1.87 2qkkM1 PRO 177 HG3 -0.06 0.02 0.06 -0.04 2.03 2.01 2qkkM1 PRO 177 HD2 -0.08 -0.02 0.15 -0.04 3.68 3.68 2qkkM1 PRO 177 HD3 -0.03 0.25 0.19 -0.04 3.65 4.02 2qkkM1 GLY 178 H -0.03 0.07 0.14 -0.55 8.43 8.07 2qkkM1 GLY 178 HA2 -0.03 -0.02 0.31 -0.51 4.01 3.76 2qkkM1 GLY 178 HA3 -0.05 -0.00 0.42 -0.51 4.01 3.87 2qkkM1 ARG 179 H -0.03 0.03 0.13 -0.55 8.46 8.03 2qkkM1 ARG 179 HA -0.02 0.00 0.34 -0.75 4.34 3.91 2qkkM1 ARG 179 HB2 -0.02 0.01 0.13 -0.04 1.90 1.98 2qkkM1 ARG 179 HB3 -0.02 -0.03 0.03 -0.04 1.80 1.74 2qkkM1 ARG 179 HG2 -0.01 -0.09 -0.20 -0.04 1.67 1.33 2qkkM1 ARG 179 HG3 -0.01 0.03 0.02 -0.04 1.67 1.67 2qkkM1 ARG 179 HD2 -0.01 0.05 0.01 -0.04 3.22 3.22 2qkkM1 ARG 179 HD3 -0.00 -0.03 -0.02 -0.04 3.22 3.12 2qkkM1 GLN 180 H -0.01 0.11 0.09 -0.55 8.47 8.12 2qkkM1 GLN 180 HA -0.01 0.25 0.95 -0.75 4.36 4.79 2qkkM1 GLN 180 HB2 -0.01 0.10 0.05 -0.04 2.15 2.24 2qkkM1 GLN 180 HB3 -0.01 -0.05 0.08 -0.04 2.02 2.01 2qkkM1 GLN 180 HG2 -0.00 0.10 -0.23 -0.04 2.40 2.23 2qkkM1 GLN 180 HG3 -0.00 -0.15 -0.00 -0.04 2.39 2.19 2qkkM1 GLN 180 HE21 -0.01 0.19 0.01 -0.04 6.97 7.12 2qkkM1 GLN 180 HE22 -0.00 -0.20 0.12 -0.04 7.69 7.56 2qkkM1 THR 181 H -0.00 0.31 0.02 -0.55 8.28 8.06 2qkkM1 THR 181 HA -0.00 0.23 0.68 -0.75 4.39 4.54 2qkkM1 THR 181 HB -0.01 -0.09 0.07 -0.04 4.32 4.25 2qkkM1 THR 181 HG23 -0.01 0.04 -0.30 -0.04 1.22 0.92 2qkkM1 ASN 182 H -0.01 0.20 0.08 -0.55 8.53 8.26 2qkkM1 ASN 182 HA 0.00 0.11 0.27 -0.75 4.76 4.39 2qkkM1 ASN 182 HB2 -0.02 0.11 0.14 -0.04 2.88 3.07 2qkkM1 ASN 182 HB3 -0.05 -0.15 0.16 -0.04 2.79 2.71 2qkkM1 ASN 182 HD21 -0.04 0.03 -0.00 -0.04 7.03 6.98 2qkkM1 ASN 182 HD22 -0.06 0.01 0.03 -0.04 7.74 7.68 2qkkM1 GLN 183 H -0.09 0.14 -0.02 -0.55 8.47 7.94 2qkkM1 GLN 183 HA -0.08 -0.00 0.35 -0.75 4.36 3.88 2qkkM1 GLN 183 HB2 -0.11 -0.08 0.07 -0.04 2.15 1.98 2qkkM1 GLN 183 HB3 -0.33 0.02 -0.02 -0.04 2.02 1.65 2qkkM1 GLN 183 HG2 -0.23 -0.02 0.08 -0.04 2.40 2.19 2qkkM1 GLN 183 HG3 -0.54 0.06 0.01 -0.04 2.39 1.88 2qkkM1 GLN 183 HE21 -0.34 -0.00 0.00 -0.04 6.97 6.59 2qkkM1 GLN 183 HE22 -0.48 0.07 0.00 -0.04 7.69 7.24 2qkkM1 ARG 184 H 0.00 0.05 -0.20 -0.55 8.46 7.76 2qkkM1 ARG 184 HA 0.10 -0.03 0.28 -0.75 4.34 3.94 2qkkM1 ARG 184 HB2 0.03 -0.10 -0.00 -0.04 1.90 1.79 2qkkM1 ARG 184 HB3 0.03 0.13 0.02 -0.04 1.80 1.93 2qkkM1 ARG 184 HG2 -0.01 0.25 -0.12 -0.04 1.67 1.75 2qkkM1 ARG 184 HG3 0.12 -0.03 -0.05 -0.04 1.67 1.67 2qkkM1 ARG 184 HD2 0.05 -0.13 -0.03 -0.04 3.22 3.07 2qkkM1 ARG 184 HD3 0.00 -0.00 -0.11 -0.04 3.22 3.07 2qkkM1 ALA 185 H 0.04 0.64 -0.40 -0.55 8.40 8.13 2qkkM1 ALA 185 HA 0.07 0.05 0.38 -0.75 4.34 4.09 2qkkM1 ALA 185 HB3 0.04 0.04 0.12 -0.04 1.41 1.57 2qkkM1 GLU 186 H 0.06 0.43 0.19 -0.55 8.60 8.74 2qkkM1 GLU 186 HA 0.09 -0.04 0.37 -0.75 4.29 3.96 2qkkM1 GLU 186 HB2 0.08 0.10 0.19 -0.04 2.09 2.41 2qkkM1 GLU 186 HB3 0.13 -0.06 0.10 -0.04 1.99 2.12 2qkkM1 GLU 186 HG2 0.14 -0.13 0.04 -0.04 2.34 2.35 2qkkM1 GLU 186 HG3 0.11 -0.03 0.12 -0.04 2.34 2.50 2qkkM1 ILE 187 H 0.08 0.46 -0.24 -0.55 8.25 8.00 2qkkM1 ILE 187 HA 0.08 -0.01 0.44 -0.75 4.18 3.93 2qkkM1 ILE 187 HB -0.15 -0.05 0.04 -0.04 1.89 1.68 2qkkM1 ILE 187 HG12 -0.34 0.14 -0.22 -0.04 1.49 1.03 2qkkM1 ILE 187 HG13 -0.29 -0.02 -0.35 -0.04 1.21 0.52 2qkkM1 ILE 187 HG23 0.02 0.02 -0.14 -0.04 0.93 0.78 2qkkM1 ILE 187 HD13 -0.61 -0.03 -0.23 -0.04 0.88 -0.02 2qkkM1 HIS 188 H 0.13 0.57 -0.01 -0.55 8.41 8.56 2qkkM1 HIS 188 HA 0.04 -0.01 0.48 -0.75 4.63 4.39 2qkkM1 HIS 188 HB2 0.02 0.18 0.16 -0.04 3.26 3.58 2qkkM1 HIS 188 HB3 0.03 -0.01 0.00 -0.04 3.20 3.18 2qkkM1 HIS 188 HD2 -0.01 0.15 0.08 -0.04 6.97 7.15 2qkkM1 HIS 188 HE1 0.00 0.02 -0.01 -0.04 7.75 7.73 2qkkM1 ALA 189 H 0.12 0.39 -0.41 -0.55 8.40 7.95 2qkkM1 ALA 189 HA 0.09 0.06 0.33 -0.75 4.34 4.07 2qkkM1 ALA 189 HB3 0.08 0.06 0.06 -0.04 1.41 1.57 2qkkM1 ALA 190 H 0.10 0.26 -0.25 -0.55 8.40 7.96 2qkkM1 ALA 190 HA 0.02 -0.03 0.26 -0.75 4.34 3.84 2qkkM1 ALA 190 HB3 0.23 0.04 0.09 -0.04 1.41 1.73 2qkkM1 CYS 191 H 0.06 0.33 -0.08 -0.55 8.50 8.27 2qkkM1 CYS 191 HA 0.08 -0.01 0.29 -0.75 4.58 4.18 2qkkM1 CYS 191 HB2 0.11 0.13 0.16 -0.04 2.97 3.32 2qkkM1 CYS 191 HB3 0.08 0.02 0.01 -0.04 2.97 3.04 2qkkM1 LYS 192 H 0.10 0.55 -0.15 -0.55 8.42 8.37 2qkkM1 LYS 192 HA 0.10 -0.04 0.29 -0.75 4.32 3.91 2qkkM1 LYS 192 HB2 0.10 0.00 0.08 -0.04 1.87 2.01 2qkkM1 LYS 192 HB3 0.10 0.18 0.08 -0.04 1.79 2.10 2qkkM1 LYS 192 HG2 0.10 -0.02 -0.10 -0.04 1.46 1.40 2qkkM1 LYS 192 HG3 0.13 0.01 -0.17 -0.04 1.46 1.40 2qkkM1 LYS 192 HD2 0.08 -0.03 0.02 -0.04 1.69 1.71 2qkkM1 LYS 192 HD3 0.07 -0.01 -0.03 -0.04 1.68 1.67 2qkkM1 LYS 192 HE2 0.07 -0.03 -0.07 -0.04 2.99 2.92 2qkkM1 LYS 192 HE3 0.08 0.03 -0.05 -0.04 2.99 3.01 2qkkM1 ALA 193 H 0.07 0.50 -0.24 -0.55 8.40 8.18 2qkkM1 ALA 193 HA 0.28 -0.00 0.34 -0.75 4.34 4.20 2qkkM1 ALA 193 HB3 -0.12 -0.00 0.03 -0.04 1.41 1.28 2qkkM1 ILE 194 H 0.04 0.46 -0.03 -0.55 8.25 8.18 2qkkM1 ILE 194 HA 0.09 -0.00 0.43 -0.75 4.18 3.95 2qkkM1 ILE 194 HB -0.02 -0.05 -0.08 -0.04 1.89 1.70 2qkkM1 ILE 194 HG12 0.06 0.02 -0.33 -0.04 1.49 1.19 2qkkM1 ILE 194 HG13 0.05 -0.01 -0.30 -0.04 1.21 0.90 2qkkM1 ILE 194 HG23 0.01 -0.01 -0.13 -0.04 0.93 0.76 2qkkM1 ILE 194 HD13 0.07 0.04 -0.51 -0.04 0.88 0.43 2qkkM1 GLU 195 H 0.08 1.00 -0.02 -0.55 8.60 9.11 2qkkM1 GLU 195 HA 0.05 0.00 0.34 -0.75 4.29 3.94 2qkkM1 GLU 195 HB2 0.05 -0.05 0.02 -0.04 2.09 2.07 2qkkM1 GLU 195 HB3 0.07 -0.04 -0.04 -0.04 1.99 1.94 2qkkM1 GLU 195 HG2 0.08 0.06 0.08 -0.04 2.34 2.52 2qkkM1 GLU 195 HG3 0.06 0.10 -0.31 -0.04 2.34 2.15 2qkkM1 GLN 196 H 0.12 0.69 -0.27 -0.55 8.47 8.47 2qkkM1 GLN 196 HA 0.01 -0.06 0.31 -0.75 4.36 3.86 2qkkM1 GLN 196 HB2 0.32 0.26 0.26 -0.04 2.15 2.95 2qkkM1 GLN 196 HB3 -0.04 -0.09 -0.07 -0.04 2.02 1.78 2qkkM1 GLN 196 HG2 0.05 -0.10 0.02 -0.04 2.40 2.32 2qkkM1 GLN 196 HG3 0.16 0.21 0.02 -0.04 2.39 2.73 2qkkM1 GLN 196 HE21 0.00 0.07 0.06 -0.04 6.97 7.06 2qkkM1 GLN 196 HE22 -0.01 -0.04 -0.01 -0.04 7.69 7.59 2qkkM1 ALA 197 H 0.20 0.59 -0.06 -0.55 8.40 8.58 2qkkM1 ALA 197 HA 0.03 -0.06 0.24 -0.75 4.34 3.79 2qkkM1 ALA 197 HB3 0.14 0.02 0.04 -0.04 1.41 1.57 2qkkM1 LYS 198 H 0.03 0.44 -0.05 -0.55 8.42 8.28 2qkkM1 LYS 198 HA -0.01 0.05 0.41 -0.75 4.32 4.02 2qkkM1 THR 199 H -0.01 0.47 -0.19 -0.55 8.28 7.99 2qkkM1 THR 199 HA -0.03 -0.08 0.35 -0.75 4.39 3.88 2qkkM1 THR 199 HB -0.02 0.03 0.15 -0.04 4.32 4.43 2qkkM1 THR 199 HG23 -0.08 0.23 -0.07 -0.04 1.22 1.26 2qkkM1 GLN 200 H -0.07 0.79 -0.69 -0.55 8.47 7.95 2qkkM1 GLN 200 HA -0.08 0.06 0.81 -0.75 4.36 4.39 2qkkM1 GLN 200 HB2 -0.16 0.17 0.08 -0.04 2.15 2.21 2qkkM1 GLN 200 HB3 -0.13 -0.12 0.14 -0.04 2.02 1.87 2qkkM1 GLN 200 HG2 -0.21 0.09 -0.22 -0.04 2.40 2.02 2qkkM1 GLN 200 HG3 -0.36 -0.11 -0.08 -0.04 2.39 1.80 2qkkM1 GLN 200 HE21 -0.09 -0.05 -0.01 -0.04 6.97 6.78 2qkkM1 GLN 200 HE22 -0.13 -0.04 -0.01 -0.04 7.69 7.47 2qkkM1 ASN 201 H -0.04 0.59 0.02 -0.55 8.53 8.56 2qkkM1 ASN 201 HA -0.03 0.04 0.39 -0.75 4.76 4.41 2qkkM1 ASN 201 HB2 -0.03 0.02 -0.08 -0.04 2.88 2.75 2qkkM1 ASN 201 HB3 -0.03 -0.07 0.18 -0.04 2.79 2.83 2qkkM1 ASN 201 HD21 -0.02 -0.04 -0.02 -0.04 7.03 6.91 2qkkM1 ASN 201 HD22 -0.03 -0.02 -0.07 -0.04 7.74 7.59 2qkkM1 ILE 202 H -0.03 0.27 -0.17 -0.55 8.25 7.77 2qkkM1 ILE 202 HA -0.04 0.13 0.79 -0.75 4.18 4.31 2qkkM1 ILE 202 HB -0.03 0.12 -0.07 -0.04 1.89 1.87 2qkkM1 ILE 202 HG12 -0.03 -0.14 -0.35 -0.04 1.49 0.94 2qkkM1 ILE 202 HG13 -0.05 0.03 0.07 -0.04 1.21 1.23 2qkkM1 ILE 202 HG23 -0.01 0.00 -0.27 -0.04 0.93 0.60 2qkkM1 ILE 202 HD13 0.07 0.01 -0.13 -0.04 0.88 0.79 2qkkM1 ASN 203 H -0.08 0.11 0.14 -0.55 8.53 8.16 2qkkM1 ASN 203 HA -0.03 0.22 0.83 -0.75 4.76 5.02 2qkkM1 ASN 203 HB2 -0.04 0.21 0.26 -0.04 2.88 3.26 2qkkM1 ASN 203 HB3 -0.03 0.05 -0.17 -0.04 2.79 2.60 2qkkM1 ASN 203 HD21 -0.06 -0.04 -0.03 -0.04 7.03 6.87 2qkkM1 ASN 203 HD22 -0.04 0.09 0.02 -0.04 7.74 7.77 2qkkM1 LYS 204 H -0.13 0.12 0.05 -0.55 8.42 7.91 2qkkM1 LYS 204 HA -0.16 0.23 0.95 -0.75 4.32 4.59 2qkkM1 LYS 204 HB2 -1.36 -0.00 0.07 -0.04 1.87 0.54 2qkkM1 LYS 204 HB3 -0.38 0.05 -0.00 -0.04 1.79 1.41 2qkkM1 LYS 204 HG2 -0.27 -0.19 0.10 -0.04 1.46 1.05 2qkkM1 LYS 204 HG3 -0.58 0.16 0.10 -0.04 1.46 1.09 2qkkM1 LYS 204 HD2 -0.26 0.06 -0.02 -0.04 1.69 1.43 2qkkM1 LYS 204 HD3 -0.51 -0.02 -0.05 -0.04 1.68 1.06 2qkkM1 LYS 204 HE2 -0.18 0.02 -0.08 -0.04 2.99 2.71 2qkkM1 LYS 204 HE3 -0.15 -0.06 -0.08 -0.04 2.99 2.66 2qkkM1 LEU 205 H -0.03 0.37 0.20 -0.55 8.37 8.36 2qkkM1 LEU 205 HA 0.09 -0.03 1.07 -0.75 4.35 4.73 2qkkM1 LEU 205 HB2 -0.01 0.15 0.02 -0.04 1.64 1.75 2qkkM1 LEU 205 HB3 0.03 -0.03 -0.21 -0.04 1.64 1.39 2qkkM1 LEU 205 HG -0.19 -0.06 -0.51 -0.04 1.64 0.84 2qkkM1 LEU 205 HD13 -0.01 0.00 -0.24 -0.04 0.93 0.64 2qkkM1 LEU 205 HD23 -0.09 0.00 -0.11 -0.04 0.89 0.65 2qkkM1 VAL 206 H -0.03 0.89 0.38 -0.55 8.24 8.94 2qkkM1 VAL 206 HA -0.20 0.13 0.91 -0.75 4.13 4.22 2qkkM1 VAL 206 HB -0.12 -0.06 0.16 -0.04 2.12 2.07 2qkkM1 VAL 206 HG13 -0.47 0.04 -0.16 -0.04 0.97 0.33 2qkkM1 VAL 206 HG23 -0.11 -0.00 -0.08 -0.04 0.95 0.71 2qkkM1 LEU 207 H -0.45 0.24 -0.00 -0.55 8.37 7.60 2qkkM1 LEU 207 HA -0.36 0.25 0.80 -0.75 4.35 4.29 2qkkM1 LEU 207 HB2 -0.98 0.03 -0.03 -0.04 1.64 0.62 2qkkM1 LEU 207 HB3 -0.53 -0.14 0.02 -0.04 1.64 0.95 2qkkM1 LEU 207 HG -0.31 -0.02 -0.13 -0.04 1.64 1.14 2qkkM1 LEU 207 HD13 -0.41 0.04 -0.24 -0.04 0.93 0.28 2qkkM1 LEU 207 HD23 -0.86 -0.01 -0.10 -0.04 0.89 -0.13 2qkkM1 TYR 208 H -0.19 0.74 0.38 -0.55 8.29 8.67 2qkkM1 TYR 208 HA -0.06 0.27 1.12 -0.75 4.56 5.14 2qkkM1 TYR 208 HB2 -0.89 0.10 0.28 -0.04 3.06 2.50 2qkkM1 TYR 208 HB3 0.05 -0.07 0.20 -0.04 2.98 3.12 2qkkM1 TYR 208 HD2 -0.28 0.04 -0.05 -0.04 7.15 6.82 2qkkM1 TYR 208 HE2 -0.00 0.01 -0.07 -0.04 6.85 6.75 2qkkM1 THR 209 H 0.15 0.38 0.18 -0.55 8.28 8.44 2qkkM1 THR 209 HA 0.15 0.33 0.85 -0.75 4.39 4.97 2qkkM1 THR 209 HB 0.21 0.08 -0.01 -0.04 4.32 4.56 2qkkM1 THR 209 HG23 0.31 0.02 -0.11 -0.04 1.22 1.40 2qkkM1 ASN 210 H 0.18 0.00 0.17 -0.55 8.53 8.34 2qkkM1 ASN 210 HA 0.11 0.17 0.52 -0.75 4.76 4.81 2qkkM1 ASN 210 HB2 0.06 -0.00 0.16 -0.04 2.88 3.06 2qkkM1 ASN 210 HB3 0.02 0.22 -0.00 -0.04 2.79 2.98 2qkkM1 ASN 210 HD21 0.08 -0.01 0.02 -0.04 7.03 7.08 2qkkM1 ASN 210 HD22 0.10 -0.01 0.04 -0.04 7.74 7.82 2qkkM1 SER 211 H 0.24 0.13 0.03 -0.55 8.46 8.31 2qkkM1 SER 211 HA 0.19 0.27 0.88 -0.75 4.49 5.08 2qkkM1 SER 211 HB2 0.23 -0.12 0.16 -0.04 3.95 4.18 2qkkM1 SER 211 HB3 0.17 0.13 0.08 -0.04 3.93 4.26 2qkkM1 MET 212 H 0.09 0.38 -0.08 -0.55 8.47 8.31 2qkkM1 MET 212 HA -0.09 0.08 0.29 -0.75 4.52 4.05 2qkkM1 MET 212 HB2 -0.03 0.01 0.09 -0.04 2.15 2.18 2qkkM1 MET 212 HB3 -0.11 0.04 -0.01 -0.04 2.03 1.90 2qkkM1 MET 212 HG2 -0.58 0.05 0.01 -0.04 2.63 2.07 2qkkM1 MET 212 HG3 -0.24 0.08 0.01 -0.04 2.56 2.37 2qkkM1 MET 212 HE3 -0.18 0.02 0.01 -0.04 2.10 1.91 2qkkM1 PHE 213 H 0.24 0.01 -0.65 -0.55 8.34 7.40 2qkkM1 PHE 213 HA 0.09 0.09 0.27 -0.75 4.62 4.31 2qkkM1 PHE 213 HB2 0.15 0.04 0.05 -0.04 3.15 3.34 2qkkM1 PHE 213 HB3 0.13 -0.10 0.07 -0.04 3.06 3.12 2qkkM1 PHE 213 HD2 0.26 0.02 -0.11 -0.04 7.28 7.41 2qkkM1 PHE 213 HE2 0.31 0.03 -0.08 -0.04 7.38 7.59 2qkkM1 PHE 213 HZ 0.40 -0.04 -0.06 -0.04 7.32 7.58 2qkkM1 THR 214 H 0.29 0.08 -0.01 -0.55 8.28 8.09 2qkkM1 THR 214 HA 0.10 0.03 0.36 -0.75 4.39 4.12 2qkkM1 THR 214 HB 0.15 0.01 0.03 -0.04 4.32 4.47 2qkkM1 THR 214 HG23 0.06 0.03 -0.03 -0.04 1.22 1.24 2qkkM1 ILE 215 H -0.09 0.33 -0.49 -0.55 8.25 7.46 2qkkM1 ILE 215 HA -0.65 0.10 0.48 -0.75 4.18 3.35 2qkkM1 ILE 215 HB -0.15 0.01 0.10 -0.04 1.89 1.82 2qkkM1 ILE 215 HG12 0.14 0.04 -0.13 -0.04 1.49 1.50 2qkkM1 ILE 215 HG13 0.12 -0.08 -0.18 -0.04 1.21 1.03 2qkkM1 ILE 215 HG23 -0.21 0.02 -0.18 -0.04 0.93 0.51 2qkkM1 ILE 215 HD13 0.18 0.03 -0.35 -0.04 0.88 0.70 2qkkM1 ASN 216 H -0.47 0.79 0.22 -0.55 8.53 8.51 2qkkM1 ASN 216 HA -0.82 -0.03 0.35 -0.75 4.76 3.51 2qkkM1 ASN 216 HB2 -1.26 0.04 0.08 -0.04 2.88 1.70 2qkkM1 ASN 216 HB3 -2.90 -0.01 -0.07 -0.04 2.79 -0.23 2qkkM1 ASN 216 HD21 -0.25 0.03 0.01 -0.04 7.03 6.77 2qkkM1 ASN 216 HD22 -0.61 0.01 0.01 -0.04 7.74 7.11 2qkkM1 GLY 217 H -0.65 0.60 -0.38 -0.55 8.43 7.45 2qkkM1 GLY 217 HA2 0.17 -0.06 0.29 -0.51 4.01 3.90 2qkkM1 GLY 217 HA3 0.03 0.05 0.24 -0.51 4.01 3.81 2qkkM1 ILE 218 H -0.22 0.47 -0.03 -0.55 8.25 7.92 2qkkM1 ILE 218 HA 0.03 -0.00 0.48 -0.75 4.18 3.93 2qkkM1 ILE 218 HB -0.19 -0.02 0.17 -0.04 1.89 1.81 2qkkM1 ILE 218 HG12 -0.01 -0.01 -0.00 -0.04 1.49 1.43 2qkkM1 ILE 218 HG13 -0.12 0.04 -0.05 -0.04 1.21 1.04 2qkkM1 ILE 218 HG23 -1.34 0.03 0.08 -0.04 0.93 -0.34 2qkkM1 ILE 218 HD13 0.15 -0.02 0.12 -0.04 0.88 1.09 2qkkM1 THR 219 H -0.47 0.55 -0.13 -0.55 8.28 7.69 2qkkM1 THR 219 HA -0.20 0.22 0.82 -0.75 4.39 4.48 2qkkM1 THR 219 HB -0.19 0.02 0.01 -0.04 4.32 4.12 2qkkM1 THR 219 HG23 -0.38 0.01 0.01 -0.04 1.22 0.82 2qkkM1 ASN 220 H -0.43 0.21 0.12 -0.55 8.53 7.88 2qkkM1 ASN 220 HA -0.16 0.22 0.86 -0.75 4.76 4.93 2qkkM1 ASN 220 HB2 -0.30 -0.00 0.13 -0.04 2.88 2.67 2qkkM1 ASN 220 HB3 -0.12 0.01 0.22 -0.04 2.79 2.86 2qkkM1 ASN 220 HD21 -0.15 0.02 -0.01 -0.04 7.03 6.86 2qkkM1 ASN 220 HD22 -0.23 -0.03 0.03 -0.04 7.74 7.47 2qkkM1 TRP 221 H -0.24 0.18 -0.34 -0.55 7.97 7.02 2qkkM1 TRP 221 HA -0.74 0.19 1.10 -0.75 4.62 4.42 2qkkM1 TRP 221 HB2 -0.73 0.31 0.27 -0.04 3.23 3.04 2qkkM1 TRP 221 HB3 -2.16 -0.13 -0.04 -0.04 3.23 0.86 2qkkM1 TRP 221 HD1 -0.45 0.41 -0.18 -0.04 7.22 6.96 2qkkM1 TRP 221 HE1 -0.23 0.01 -0.06 -0.04 10.20 9.89 2qkkM1 TRP 221 HE3 -0.26 -0.02 -0.10 -0.04 7.59 7.17 2qkkM1 TRP 221 HZ2 -0.09 0.03 -0.06 -0.04 7.44 7.28 2qkkM1 TRP 221 HZ3 -0.35 -0.06 -0.06 -0.04 7.13 6.62 2qkkM1 TRP 221 HH2 0.03 -0.03 -0.07 -0.04 7.19 7.08 2qkkM1 VAL 222 H -0.16 0.47 0.14 -0.55 8.24 8.14 2qkkM1 VAL 222 HA 0.07 -0.02 0.41 -0.75 4.13 3.83 2qkkM1 VAL 222 HB 0.19 -0.03 0.11 -0.04 2.12 2.35 2qkkM1 VAL 222 HG13 0.21 0.14 0.05 -0.04 0.97 1.33 2qkkM1 VAL 222 HG23 0.02 0.04 -0.05 -0.04 0.95 0.92 2qkkM1 GLN 223 H -0.19 0.09 -0.52 -0.55 8.47 7.30 2qkkM1 GLN 223 HA -0.11 0.18 0.61 -0.75 4.36 4.28 2qkkM1 GLN 223 HB2 -0.08 0.04 0.03 -0.04 2.15 2.09 2qkkM1 GLN 223 HB3 -0.09 0.09 0.03 -0.04 2.02 2.01 2qkkM1 GLN 223 HG2 -0.15 -0.07 -0.14 -0.04 2.40 2.00 2qkkM1 GLN 223 HG3 -0.14 0.02 -0.32 -0.04 2.39 1.91 2qkkM1 GLN 223 HE21 -0.07 -0.00 0.00 -0.04 6.97 6.85 2qkkM1 GLN 223 HE22 -0.11 -0.02 0.00 -0.04 7.69 7.53 2qkkM1 GLY 224 H -0.33 0.16 -0.22 -0.55 8.43 7.50 2qkkM1 GLY 224 HA2 -0.20 0.10 0.48 -0.51 4.01 3.88 2qkkM1 GLY 224 HA3 -0.35 0.09 0.30 -0.51 4.01 3.54 2qkkM1 TRP 225 H -0.52 0.51 -0.03 -0.55 7.97 7.39 2qkkM1 TRP 225 HA -0.47 0.05 0.31 -0.75 4.62 3.77 2qkkM1 TRP 225 HB2 -1.27 0.06 0.04 -0.04 3.23 2.02 2qkkM1 TRP 225 HB3 -1.77 -0.05 -0.07 -0.04 3.23 1.31 2qkkM1 TRP 225 HD1 -0.24 0.05 -0.05 -0.04 7.22 6.94 2qkkM1 TRP 225 HE1 -0.26 -0.02 -0.13 -0.04 10.20 9.74 2qkkM1 TRP 225 HE3 -0.43 0.03 -0.17 -0.04 7.59 6.98 2qkkM1 TRP 225 HZ2 -0.50 -0.05 -0.07 -0.04 7.44 6.78 2qkkM1 TRP 225 HZ3 -0.94 0.02 -0.12 -0.04 7.13 6.05 2qkkM1 TRP 225 HH2 -0.23 -0.05 -0.08 -0.04 7.19 6.78 2qkkM1 LYS 226 H -0.45 0.34 -0.44 -0.55 8.42 7.31 2qkkM1 LYS 226 HA -0.36 -0.01 0.33 -0.75 4.32 3.53 2qkkM1 LYS 226 HB2 -0.13 0.11 0.08 -0.04 1.87 1.89 2qkkM1 LYS 226 HB3 -0.02 -0.02 0.06 -0.04 1.79 1.77 2qkkM1 LYS 226 HG2 -0.09 -0.15 0.06 -0.04 1.46 1.23 2qkkM1 LYS 226 HG3 -0.07 0.36 0.20 -0.04 1.46 1.91 2qkkM1 LYS 226 HD2 0.16 -0.02 0.01 -0.04 1.69 1.80 2qkkM1 LYS 226 HD3 0.08 0.00 0.03 -0.04 1.68 1.75 2qkkM1 LYS 226 HE2 0.49 -0.05 -0.01 -0.04 2.99 3.38 2qkkM1 LYS 226 HE3 0.22 0.01 0.00 -0.04 2.99 3.18 2qkkM1 LYS 227 H -0.19 0.18 -0.85 -0.55 8.42 7.00 2qkkM1 LYS 227 HA -0.05 0.12 0.67 -0.75 4.32 4.30 2qkkM1 LYS 227 HB2 -0.12 0.12 0.23 -0.04 1.87 2.07 2qkkM1 LYS 227 HB3 -0.08 -0.06 0.12 -0.04 1.79 1.74 2qkkM1 LYS 227 HG2 -0.06 -0.05 0.02 -0.04 1.46 1.33 2qkkM1 LYS 227 HG3 -0.04 -0.01 0.03 -0.04 1.46 1.39 2qkkM1 LYS 227 HD2 -0.04 -0.02 -0.05 -0.04 1.69 1.54 2qkkM1 LYS 227 HD3 -0.08 0.23 0.01 -0.04 1.68 1.80 2qkkM1 LYS 227 HE2 -0.04 -0.03 -0.01 -0.04 2.99 2.87 2qkkM1 LYS 227 HE3 -0.05 -0.02 -0.02 -0.04 2.99 2.86 2qkkM1 ASN 228 H -0.09 0.43 0.14 -0.55 8.53 8.47 2qkkM1 ASN 228 HA -0.02 0.06 0.36 -0.75 4.76 4.41 2qkkM1 ASN 228 HB2 -0.01 -0.00 0.14 -0.04 2.88 2.97 2qkkM1 ASN 228 HB3 -0.05 -0.03 0.12 -0.04 2.79 2.78 2qkkM1 ASN 228 HD21 -0.06 -0.07 -0.12 -0.04 7.03 6.74 2qkkM1 ASN 228 HD22 -0.08 -0.02 -0.02 -0.04 7.74 7.58 2qkkM1 GLY 229 H -0.01 0.64 -1.06 -0.55 8.43 7.46 2qkkM1 GLY 229 HA2 0.14 0.04 0.21 -0.51 4.01 3.88 2qkkM1 GLY 229 HA3 0.09 -0.03 0.28 -0.51 4.01 3.84 2qkkM1 TRP 230 H -0.19 0.82 -0.08 -0.55 7.97 7.98 2qkkM1 TRP 230 HA 0.03 -0.13 0.29 -0.75 4.62 4.06 2qkkM1 TRP 230 HB2 -0.05 0.08 -0.10 -0.04 3.23 3.12 2qkkM1 TRP 230 HB3 -0.20 -0.14 0.06 -0.04 3.23 2.91 2qkkM1 TRP 230 HD1 0.02 0.03 -0.15 -0.04 7.22 7.08 2qkkM1 TRP 230 HE1 0.05 0.05 -0.08 -0.04 10.20 10.18 2qkkM1 TRP 230 HE3 -0.69 -0.06 -0.09 -0.04 7.59 6.72 2qkkM1 TRP 230 HZ2 0.09 0.07 -0.07 -0.04 7.44 7.49 2qkkM1 TRP 230 HZ3 -0.43 -0.07 -0.12 -0.04 7.13 6.47 2qkkM1 TRP 230 HH2 0.15 0.02 -0.13 -0.04 7.19 7.19 2qkkM1 LYS 231 H 0.21 0.24 -0.01 -0.55 8.42 8.30 2qkkM1 LYS 231 HA 0.05 0.15 0.67 -0.75 4.32 4.44 2qkkM1 LYS 231 HB2 0.06 0.03 -0.03 -0.04 1.87 1.89 2qkkM1 LYS 231 HB3 0.04 -0.19 -0.04 -0.04 1.79 1.56 2qkkM1 LYS 231 HG2 0.09 0.28 -0.42 -0.04 1.46 1.37 2qkkM1 LYS 231 HG3 0.07 0.33 -0.27 -0.04 1.46 1.55 2qkkM1 LYS 231 HD2 0.04 0.02 -0.07 -0.04 1.69 1.65 2qkkM1 LYS 231 HD3 0.03 -0.07 -0.11 -0.04 1.68 1.49 2qkkM1 LYS 231 HE2 0.03 -0.02 -0.09 -0.04 2.99 2.87 2qkkM1 LYS 231 HE3 0.03 -0.15 -0.23 -0.04 2.99 2.60 2qkkM1 THR 232 H 0.03 0.99 0.29 -0.55 8.28 9.04 2qkkM1 THR 232 HA 0.14 0.06 0.36 -0.75 4.39 4.20 2qkkM1 THR 232 HB 0.02 0.13 0.00 -0.04 4.32 4.43 2qkkM1 THR 232 HG23 0.01 -0.09 -0.20 -0.04 1.22 0.90 2qkkM1 SER 233 H -0.02 0.15 0.16 -0.55 8.46 8.21 2qkkM1 SER 233 HA -0.05 0.20 0.53 -0.75 4.49 4.42 2qkkM1 SER 233 HB2 -0.15 0.01 0.13 -0.04 3.95 3.91 2qkkM1 SER 233 HB3 -0.07 -0.04 0.06 -0.04 3.93 3.85 2qkkM1 ALA 234 H 0.00 -0.10 -0.53 -0.55 8.40 7.22 2qkkM1 ALA 234 HA -0.01 0.21 0.60 -0.75 4.34 4.38 2qkkM1 ALA 234 HB3 0.00 -0.01 -0.02 -0.04 1.41 1.34 2qkkM1 GLY 235 H 0.01 0.39 -0.70 -0.55 8.43 7.58 2qkkM1 GLY 235 HA2 0.02 0.12 0.21 -0.51 4.01 3.85 2qkkM1 GLY 235 HA3 0.01 0.07 0.30 -0.51 4.01 3.87 2qkkM1 LYS 236 H 0.02 0.01 0.07 -0.55 8.42 7.97 2qkkM1 LYS 236 HA 0.01 0.20 0.50 -0.75 4.32 4.28 2qkkM1 LYS 236 HB2 0.01 0.28 -0.35 -0.04 1.87 1.76 2qkkM1 LYS 236 HB3 0.01 -0.13 -0.19 -0.04 1.79 1.44 2qkkM1 LYS 236 HG2 0.00 0.04 0.00 -0.04 1.46 1.46 2qkkM1 LYS 236 HG3 0.00 -0.04 0.17 -0.04 1.46 1.56 2qkkM1 LYS 236 HD2 0.00 -0.01 0.02 -0.04 1.69 1.66 2qkkM1 LYS 236 HD3 0.00 0.09 0.01 -0.04 1.68 1.75 2qkkM1 LYS 236 HE2 0.01 -0.03 -0.10 -0.04 2.99 2.82 2qkkM1 LYS 236 HE3 0.01 -0.04 -0.04 -0.04 2.99 2.87 2qkkM1 GLU 237 H 0.00 0.18 0.12 -0.55 8.60 8.36 2qkkM1 GLU 237 HA -0.00 0.18 0.43 -0.75 4.29 4.14 2qkkM1 GLU 237 HB2 -0.01 -0.05 0.12 -0.04 2.09 2.10 2qkkM1 GLU 237 HB3 -0.03 0.06 -0.04 -0.04 1.99 1.94 2qkkM1 GLU 237 HG2 -0.00 -0.03 0.14 -0.04 2.34 2.41 2qkkM1 GLU 237 HG3 -0.01 0.01 0.06 -0.04 2.34 2.36 2qkkM1 VAL 238 H -0.04 0.34 0.12 -0.55 8.24 8.11 2qkkM1 VAL 238 HA -0.10 -0.01 0.52 -0.75 4.13 3.79 2qkkM1 VAL 238 HB -0.49 0.02 -0.12 -0.04 2.12 1.49 2qkkM1 VAL 238 HG13 -0.02 0.07 -0.17 -0.04 0.97 0.80 2qkkM1 VAL 238 HG23 -0.57 -0.06 -0.24 -0.04 0.95 0.04 2qkkM1 ILE 239 H -0.01 0.14 0.16 -0.55 8.25 7.99 2qkkM1 ILE 239 HA -0.02 0.17 0.29 -0.75 4.18 3.86 2qkkM1 ILE 239 HB 0.05 -0.04 -0.07 -0.04 1.89 1.79 2qkkM1 ILE 239 HG12 0.06 -0.13 0.16 -0.04 1.49 1.54 2qkkM1 ILE 239 HG13 0.06 0.01 0.05 -0.04 1.21 1.28 2qkkM1 ILE 239 HG23 0.01 0.03 0.02 -0.04 0.93 0.94 2qkkM1 ILE 239 HD13 0.01 0.09 0.10 -0.04 0.88 1.04 2qkkM1 ASN 240 H 0.11 0.09 -0.13 -0.55 8.53 8.06 2qkkM1 ASN 240 HA 0.07 0.25 0.73 -0.75 4.76 5.05 2qkkM1 ASN 240 HB2 0.55 0.03 0.02 -0.04 2.88 3.44 2qkkM1 ASN 240 HB3 0.13 -0.01 0.11 -0.04 2.79 2.98 2qkkM1 ASN 240 HD21 0.06 -0.04 -0.09 -0.04 7.03 6.92 2qkkM1 ASN 240 HD22 0.08 0.07 -0.06 -0.04 7.74 7.79 2qkkM1 LYS 241 H -0.11 0.40 -0.66 -0.55 8.42 7.50 2qkkM1 LYS 241 HA -0.37 0.03 0.24 -0.75 4.32 3.46 2qkkM1 LYS 241 HB2 -0.42 0.14 0.05 -0.04 1.87 1.61 2qkkM1 LYS 241 HB3 -0.33 -0.07 0.12 -0.04 1.79 1.46 2qkkM1 LYS 241 HG2 -0.83 -0.01 -0.23 -0.04 1.46 0.35 2qkkM1 LYS 241 HG3 -2.31 -0.01 -0.06 -0.04 1.46 -0.97 2qkkM1 LYS 241 HD2 -0.62 0.06 -0.01 -0.04 1.69 1.08 2qkkM1 LYS 241 HD3 -0.43 -0.01 -0.01 -0.04 1.68 1.19 2qkkM1 LYS 241 HE2 -0.61 -0.02 -0.06 -0.04 2.99 2.25 2qkkM1 LYS 241 HE3 -1.55 0.01 -0.07 -0.04 2.99 1.34 2qkkM1 GLU 242 H -0.17 0.21 -0.07 -0.55 8.60 8.02 2qkkM1 GLU 242 HA -0.13 0.08 0.29 -0.75 4.29 3.77 2qkkM1 GLU 242 HB2 -0.08 0.05 0.10 -0.04 2.09 2.11 2qkkM1 GLU 242 HB3 -0.02 -0.06 0.03 -0.04 1.99 1.89 2qkkM1 GLU 242 HG2 0.01 0.02 -0.21 -0.04 2.34 2.12 2qkkM1 GLU 242 HG3 -0.04 0.03 0.01 -0.04 2.34 2.30 2qkkM1 ASP 243 H 0.02 0.05 -0.38 -0.55 8.40 7.54 2qkkM1 ASP 243 HA 0.07 0.08 0.40 -0.75 4.63 4.44 2qkkM1 ASP 243 HB2 -0.14 0.03 0.10 -0.04 2.71 2.65 2qkkM1 ASP 243 HB3 -0.16 0.01 0.01 -0.04 2.70 2.52 2qkkM1 PHE 244 H 0.09 0.71 0.09 -0.55 8.34 8.67 2qkkM1 PHE 244 HA 0.08 -0.05 0.38 -0.75 4.62 4.28 2qkkM1 PHE 244 HB2 0.06 0.14 0.12 -0.04 3.15 3.42 2qkkM1 PHE 244 HB3 0.37 -0.02 -0.05 -0.04 3.06 3.32 2qkkM1 PHE 244 HD2 0.11 0.01 -0.14 -0.04 7.28 7.22 2qkkM1 PHE 244 HE2 0.11 -0.03 -0.07 -0.04 7.38 7.34 2qkkM1 PHE 244 HZ -0.36 0.00 -0.13 -0.04 7.32 6.80 2qkkM1 VAL 245 H 0.02 0.64 -0.28 -0.55 8.24 8.07 2qkkM1 VAL 245 HA 0.20 0.02 0.40 -0.75 4.13 4.00 2qkkM1 VAL 245 HB -0.05 0.11 0.02 -0.04 2.12 2.16 2qkkM1 VAL 245 HG13 0.04 -0.00 -0.09 -0.04 0.97 0.88 2qkkM1 VAL 245 HG23 -0.36 0.05 -0.21 -0.04 0.95 0.38 2qkkM1 ALA 246 H 0.03 0.53 -0.05 -0.55 8.40 8.37 2qkkM1 ALA 246 HA 0.05 0.02 0.39 -0.75 4.34 4.05 2qkkM1 ALA 246 HB3 0.05 0.03 0.14 -0.04 1.41 1.59 2qkkM1 LEU 247 H 0.07 0.24 -0.70 -0.55 8.37 7.44 2qkkM1 LEU 247 HA 0.08 0.05 0.53 -0.75 4.35 4.26 2qkkM1 LEU 247 HB2 -0.01 -0.02 0.04 -0.04 1.64 1.62 2qkkM1 LEU 247 HB3 0.17 0.15 0.24 -0.04 1.64 2.16 2qkkM1 LEU 247 HG 0.22 0.02 -0.18 -0.04 1.64 1.66 2qkkM1 LEU 247 HD13 0.23 -0.01 -0.02 -0.04 0.93 1.08 2qkkM1 LEU 247 HD23 0.09 -0.02 0.01 -0.04 0.89 0.93 2qkkM1 GLU 248 H 0.20 0.44 0.16 -0.55 8.60 8.86 2qkkM1 GLU 248 HA 0.16 -0.03 0.33 -0.75 4.29 4.00 2qkkM1 GLU 248 HB2 0.22 -0.00 0.19 -0.04 2.09 2.45 2qkkM1 GLU 248 HB3 0.18 0.07 0.05 -0.04 1.99 2.25 2qkkM1 GLU 248 HG2 0.12 -0.00 0.06 -0.04 2.34 2.48 2qkkM1 GLU 248 HG3 0.13 -0.00 0.09 -0.04 2.34 2.52 2qkkM1 ARG 249 H 0.11 0.31 -0.71 -0.55 8.46 7.61 2qkkM1 ARG 249 HA 0.08 -0.00 0.39 -0.75 4.34 4.05 2qkkM1 ARG 249 HB2 0.08 0.10 0.06 -0.04 1.90 2.10 2qkkM1 ARG 249 HB3 0.07 0.07 0.05 -0.04 1.80 1.95 2qkkM1 ARG 249 HG2 0.05 0.03 -0.06 -0.04 1.67 1.65 2qkkM1 ARG 249 HG3 0.06 -0.04 0.03 -0.04 1.67 1.68 2qkkM1 ARG 249 HD2 0.05 -0.03 -0.03 -0.04 3.22 3.17 2qkkM1 ARG 249 HD3 0.05 0.00 -0.02 -0.04 3.22 3.21 2qkkM1 LEU 250 H 0.09 0.34 0.03 -0.55 8.37 8.28 2qkkM1 LEU 250 HA 0.06 0.06 0.40 -0.75 4.35 4.12 2qkkM1 LEU 250 HB2 0.09 0.04 0.17 -0.04 1.64 1.90 2qkkM1 LEU 250 HB3 0.07 -0.05 -0.12 -0.04 1.64 1.50 2qkkM1 LEU 250 HG 0.06 0.01 0.02 -0.04 1.64 1.68 2qkkM1 LEU 250 HD13 0.07 -0.04 0.11 -0.04 0.93 1.03 2qkkM1 LEU 250 HD23 0.07 -0.03 -0.06 -0.04 0.89 0.83 2qkkM1 THR 251 H 0.13 0.40 -0.22 -0.55 8.28 8.04 2qkkM1 THR 251 HA 0.13 -0.07 0.24 -0.75 4.39 3.93 2qkkM1 THR 251 HB 0.21 -0.06 -0.03 -0.04 4.32 4.40 2qkkM1 THR 251 HG23 0.28 0.03 -0.19 -0.04 1.22 1.30 2qkkM1 GLN 252 H 0.09 0.46 -0.14 -0.55 8.47 8.34 2qkkM1 GLN 252 HA 0.07 -0.08 0.46 -0.75 4.36 4.05 2qkkM1 GLN 252 HB2 0.05 -0.09 0.08 -0.04 2.15 2.15 2qkkM1 GLN 252 HB3 0.07 -0.01 0.16 -0.04 2.02 2.20 2qkkM1 GLN 252 HG2 0.06 0.43 0.19 -0.04 2.40 3.04 2qkkM1 GLN 252 HG3 0.05 -0.03 -0.05 -0.04 2.39 2.31 2qkkM1 GLN 252 HE21 0.04 -0.07 -0.00 -0.04 6.97 6.90 2qkkM1 GLN 252 HE22 0.04 0.01 -0.02 -0.04 7.69 7.67 2qkkM1 GLY 253 H 0.04 0.13 0.23 -0.55 8.43 8.28 2qkkM1 GLY 253 HA2 0.02 -0.08 0.38 -0.51 4.01 3.82 2qkkM1 GLY 253 HA3 0.02 0.20 0.82 -0.51 4.01 4.54 2qkkM1 MET 254 H 0.04 0.42 0.09 -0.55 8.47 8.47 2qkkM1 MET 254 HA -0.00 0.29 1.00 -0.75 4.52 5.05 2qkkM1 MET 254 HB2 0.05 0.25 0.13 -0.04 2.15 2.54 2qkkM1 MET 254 HB3 0.00 -0.19 -0.10 -0.04 2.03 1.71 2qkkM1 MET 254 HG2 0.03 0.14 -0.22 -0.04 2.63 2.54 2qkkM1 MET 254 HG3 0.02 -0.09 -0.11 -0.04 2.56 2.34 2qkkM1 MET 254 HE3 -0.01 -0.04 -0.33 -0.04 2.10 1.68 2qkkM1 ASP 255 H -0.02 0.67 0.31 -0.55 8.40 8.81 2qkkM1 ASP 255 HA 0.07 0.09 0.78 -0.75 4.63 4.81 2qkkM1 ASP 255 HB2 -0.04 0.12 0.14 -0.04 2.71 2.89 2qkkM1 ASP 255 HB3 -0.03 -0.11 0.31 -0.04 2.70 2.83 2qkkM1 ILE 256 H 0.09 0.25 -0.03 -0.55 8.25 8.01 2qkkM1 ILE 256 HA -0.07 0.44 1.12 -0.75 4.18 4.91 2qkkM1 ILE 256 HB 0.08 -0.00 0.10 -0.04 1.89 2.02 2qkkM1 ILE 256 HG12 -0.17 0.02 -0.19 -0.04 1.49 1.12 2qkkM1 ILE 256 HG13 -0.02 -0.06 -0.42 -0.04 1.21 0.67 2qkkM1 ILE 256 HG23 -1.15 -0.03 -0.23 -0.04 0.93 -0.52 2qkkM1 ILE 256 HD13 -0.01 0.01 -0.11 -0.04 0.88 0.73 2qkkM1 GLN 257 H -0.04 0.41 0.15 -0.55 8.47 8.45 2qkkM1 GLN 257 HA 0.07 0.11 0.74 -0.75 4.36 4.53 2qkkM1 GLN 257 HB2 -0.09 0.03 0.01 -0.04 2.15 2.06 2qkkM1 GLN 257 HB3 -0.18 -0.04 0.16 -0.04 2.02 1.92 2qkkM1 GLN 257 HG2 -0.03 0.01 0.00 -0.04 2.40 2.34 2qkkM1 GLN 257 HG3 -0.15 -0.00 -0.03 -0.04 2.39 2.17 2qkkM1 GLN 257 HE21 -0.15 -0.03 -0.18 -0.04 6.97 6.57 2qkkM1 GLN 257 HE22 -0.20 -0.02 -0.08 -0.04 7.69 7.34 2qkkM1 TRP 258 H 0.44 0.22 0.13 -0.55 7.97 8.21 2qkkM1 TRP 258 HA -0.12 0.07 0.55 -0.75 4.62 4.36 2qkkM1 TRP 258 HB2 -0.07 -0.02 0.07 -0.04 3.23 3.17 2qkkM1 TRP 258 HB3 -0.05 -0.07 -0.02 -0.04 3.23 3.04 2qkkM1 TRP 258 HD1 -0.03 0.13 0.14 -0.04 7.22 7.41 2qkkM1 TRP 258 HE1 0.00 0.07 -0.00 -0.04 10.20 10.23 2qkkM1 TRP 258 HE3 -0.01 -0.07 -0.10 -0.04 7.59 7.37 2qkkM1 TRP 258 HZ2 0.03 0.05 -0.07 -0.04 7.44 7.41 2qkkM1 TRP 258 HZ3 0.01 -0.08 -0.09 -0.04 7.13 6.93 2qkkM1 TRP 258 HH2 0.01 -0.00 -0.07 -0.04 7.19 7.09 2qkkM1 MET 259 H -0.05 0.74 0.42 -0.55 8.47 9.03 2qkkM1 MET 259 HA -0.04 0.13 0.88 -0.75 4.52 4.74 2qkkM1 MET 259 HB2 -0.73 0.09 -0.05 -0.04 2.15 1.42 2qkkM1 MET 259 HB3 -0.69 -0.10 0.01 -0.04 2.03 1.21 2qkkM1 MET 259 HG2 -0.74 -0.03 -0.08 -0.04 2.63 1.74 2qkkM1 MET 259 HG3 -0.11 -0.03 -0.03 -0.04 2.56 2.35 2qkkM1 MET 259 HE3 -0.04 0.09 0.05 -0.04 2.10 2.16 2qkkM1 HIS 260 H 0.15 0.20 0.04 -0.55 8.41 8.26 2qkkM1 HIS 260 HA 0.13 0.19 0.83 -0.75 4.63 5.03 2qkkM1 HIS 260 HB2 0.05 -0.11 -0.13 -0.04 3.26 3.03 2qkkM1 HIS 260 HB3 0.04 0.03 0.10 -0.04 3.20 3.33 2qkkM1 HIS 260 HD2 0.08 -0.36 -0.35 -0.04 6.97 6.30 2qkkM1 HIS 260 HE1 0.04 -0.03 -0.09 -0.04 7.75 7.62 2qkkM1 VAL 261 H 0.09 0.63 0.25 -0.55 8.24 8.65 2qkkM1 VAL 261 HA 0.05 0.04 0.46 -0.75 4.13 3.92 2qkkM1 VAL 261 HB 0.22 -0.09 0.10 -0.04 2.12 2.31 2qkkM1 VAL 261 HG13 0.49 0.04 0.04 -0.04 0.97 1.50 2qkkM1 VAL 261 HG23 0.06 0.11 -0.09 -0.04 0.95 0.99 2qkkM1 PRO 262 HA -0.11 0.07 0.42 -0.51 4.44 4.31 2qkkM1 PRO 262 HB2 -0.08 -0.04 0.00 -0.04 2.28 2.11 2qkkM1 PRO 262 HB3 -0.01 0.04 0.16 -0.04 2.02 2.16 2qkkM1 PRO 262 HG2 -0.12 0.05 0.09 -0.04 2.03 2.01 2qkkM1 PRO 262 HG3 -0.03 0.08 0.10 -0.04 2.03 2.13 2qkkM1 PRO 262 HD2 -0.21 0.02 0.19 -0.04 3.68 3.63 2qkkM1 PRO 262 HD3 -0.10 0.21 0.26 -0.04 3.65 3.99 2qkkM1 GLY 263 H 0.05 0.18 0.15 -0.55 8.43 8.26 2qkkM1 GLY 263 HA2 0.07 0.15 0.83 -0.51 4.01 4.55 2qkkM1 GLY 263 HA3 0.11 0.05 0.31 -0.51 4.01 3.97 2qkkM1 HIS 264 H 0.08 0.17 0.11 -0.55 8.41 8.23 2qkkM1 HIS 264 HA -0.00 -0.02 0.31 -0.75 4.63 4.16 2qkkM1 HIS 264 HB2 0.00 0.05 -0.18 -0.04 3.26 3.09 2qkkM1 HIS 264 HB3 -0.00 0.06 0.20 -0.04 3.20 3.41 2qkkM1 HIS 264 HD2 -0.00 0.03 0.02 -0.04 6.97 6.97 2qkkM1 HIS 264 HE1 0.01 0.01 0.01 -0.04 7.75 7.73 2qkkM1 SER 265 H -0.01 0.01 -0.45 -0.55 8.46 7.48 2qkkM1 SER 265 HA -0.01 0.25 0.65 -0.75 4.49 4.62 2qkkM1 SER 265 HB2 -0.15 0.05 0.03 -0.04 3.95 3.85 2qkkM1 SER 265 HB3 -0.06 0.03 -0.17 -0.04 3.93 3.68 2qkkM1 GLY 266 H -0.03 -0.04 -0.16 -0.55 8.43 7.66 2qkkM1 GLY 266 HA2 -0.03 0.03 0.16 -0.51 4.01 3.66 2qkkM1 GLY 266 HA3 0.01 0.22 0.47 -0.51 4.01 4.20 2qkkM1 PHE 267 H 0.11 0.01 -0.35 -0.55 8.34 7.55 2qkkM1 PHE 267 HA -0.11 0.13 0.41 -0.75 4.62 4.30 2qkkM1 PHE 267 HB2 -0.08 0.01 0.03 -0.04 3.15 3.06 2qkkM1 PHE 267 HB3 -0.16 -0.13 0.07 -0.04 3.06 2.80 2qkkM1 PHE 267 HD2 -0.06 0.00 -0.03 -0.04 7.28 7.15 2qkkM1 PHE 267 HE2 -0.01 0.04 -0.02 -0.04 7.38 7.35 2qkkM1 PHE 267 HZ 0.00 0.04 -0.01 -0.04 7.32 7.31 2qkkM1 ILE 268 H -0.10 0.33 0.26 -0.55 8.25 8.19 2qkkM1 ILE 268 HA -0.18 0.06 0.23 -0.75 4.18 3.53 2qkkM1 ILE 268 HB -0.23 -0.04 0.10 -0.04 1.89 1.68 2qkkM1 ILE 268 HG12 -0.09 0.05 0.19 -0.04 1.49 1.60 2qkkM1 ILE 268 HG13 -0.09 0.04 0.06 -0.04 1.21 1.18 2qkkM1 ILE 268 HG23 -0.18 0.01 -0.13 -0.04 0.93 0.59 2qkkM1 ILE 268 HD13 -0.08 0.01 0.03 -0.04 0.88 0.80 2qkkM1 GLY 269 H -0.62 0.13 -0.21 -0.55 8.43 7.18 2qkkM1 GLY 269 HA2 -0.57 0.09 0.37 -0.51 4.01 3.38 2qkkM1 GLY 269 HA3 -2.43 0.09 0.31 -0.51 4.01 1.47 2qkkM1 ASN 270 H -0.84 0.16 -0.02 -0.55 8.53 7.28 2qkkM1 ASN 270 HA -0.03 0.01 0.32 -0.75 4.76 4.31 2qkkM1 ASN 270 HB2 0.24 0.07 0.11 -0.04 2.88 3.26 2qkkM1 ASN 270 HB3 0.01 0.01 0.02 -0.04 2.79 2.79 2qkkM1 ASN 270 HD21 0.09 -0.12 0.03 -0.04 7.03 6.99 2qkkM1 ASN 270 HD22 0.18 0.22 0.09 -0.04 7.74 8.18 2qkkM1 GLU 271 H -0.31 0.24 -1.02 -0.55 8.60 6.97 2qkkM1 GLU 271 HA -0.15 -0.03 0.41 -0.75 4.29 3.77 2qkkM1 GLU 271 HB2 -0.15 -0.06 -0.50 -0.04 2.09 1.34 2qkkM1 GLU 271 HB3 -0.21 0.16 0.05 -0.04 1.99 1.94 2qkkM1 GLU 271 HG2 -0.14 0.02 -0.13 -0.04 2.34 2.05 2qkkM1 GLU 271 HG3 -0.14 -0.07 -0.05 -0.04 2.34 2.03 2qkkM1 GLU 272 H -0.39 0.91 0.15 -0.55 8.60 8.73 2qkkM1 GLU 272 HA -0.30 0.01 0.37 -0.75 4.29 3.61 2qkkM1 GLU 272 HB2 -0.95 0.23 0.26 -0.04 2.09 1.59 2qkkM1 GLU 272 HB3 -1.12 -0.08 -0.05 -0.04 1.99 0.69 2qkkM1 GLU 272 HG2 -0.53 0.04 0.01 -0.04 2.34 1.82 2qkkM1 GLU 272 HG3 -1.40 -0.06 -0.03 -0.04 2.34 0.81 2qkkM1 ALA 273 H -0.14 0.34 -0.18 -0.55 8.40 7.87 2qkkM1 ALA 273 HA 0.01 0.01 0.29 -0.75 4.34 3.89 2qkkM1 ALA 273 HB3 0.05 0.02 -0.26 -0.04 1.41 1.18 2qkkM1 ASP 274 H -0.06 0.41 -0.36 -0.55 8.40 7.84 2qkkM1 ASP 274 HA -0.00 -0.03 0.23 -0.75 4.63 4.07 2qkkM1 ASP 274 HB2 -0.05 0.07 0.12 -0.04 2.71 2.80 2qkkM1 ASP 274 HB3 -0.07 0.09 0.13 -0.04 2.70 2.80 2qkkM1 ARG 275 H -0.08 0.38 -0.15 -0.55 8.46 8.06 2qkkM1 ARG 275 HA -0.03 -0.03 0.26 -0.75 4.34 3.78 2qkkM1 ARG 275 HB2 -0.08 0.01 0.10 -0.04 1.90 1.88 2qkkM1 ARG 275 HB3 -0.08 0.21 0.07 -0.04 1.80 1.96 2qkkM1 ARG 275 HG2 -0.03 -0.00 -0.07 -0.04 1.67 1.53 2qkkM1 ARG 275 HG3 -0.04 -0.04 0.01 -0.04 1.67 1.55 2qkkM1 ARG 275 HD2 -0.04 -0.01 -0.04 -0.04 3.22 3.08 2qkkM1 ARG 275 HD3 -0.08 -0.03 -0.02 -0.04 3.22 3.05 2qkkM1 LEU 276 H -0.03 0.31 -0.51 -0.55 8.37 7.60 2qkkM1 LEU 276 HA 0.01 0.05 0.45 -0.75 4.35 4.11 2qkkM1 LEU 276 HB2 0.03 -0.02 0.22 -0.04 1.64 1.83 2qkkM1 LEU 276 HB3 0.05 0.08 -0.07 -0.04 1.64 1.66 2qkkM1 LEU 276 HG -0.00 0.13 -0.09 -0.04 1.64 1.63 2qkkM1 LEU 276 HD13 0.15 -0.03 -0.26 -0.04 0.93 0.76 2qkkM1 LEU 276 HD23 0.05 -0.00 -0.16 -0.04 0.89 0.73 2qkkM1 ALA 277 H 0.02 0.88 0.16 -0.55 8.40 8.90 2qkkM1 ALA 277 HA 0.03 -0.01 -0.19 -0.75 4.34 3.42 2qkkM1 ALA 277 HB3 0.03 -0.04 -0.13 -0.04 1.41 1.23 2qkkM1 ARG 278 H 0.01 0.55 -0.79 -0.55 8.46 7.67 2qkkM1 ARG 278 HA 0.01 -0.03 0.52 -0.75 4.34 4.09 2qkkM1 ARG 278 HB2 -0.00 0.21 -0.04 -0.04 1.90 2.02 2qkkM1 ARG 278 HB3 0.01 -0.05 -0.08 -0.04 1.80 1.63 2qkkM1 ARG 278 HG2 0.01 -0.09 -0.12 -0.04 1.67 1.43 2qkkM1 ARG 278 HG3 0.00 0.03 -0.24 -0.04 1.67 1.42 2qkkM1 ARG 278 HD2 0.01 -0.03 -0.06 -0.04 3.22 3.10 2qkkM1 ARG 278 HD3 0.01 -0.05 -0.09 -0.04 3.22 3.05 2qkkM1 GLU 279 H 0.01 0.49 -0.03 -0.55 8.60 8.53 2qkkM1 GLU 279 HA 0.01 -0.03 0.33 -0.75 4.29 3.84 2qkkM1 GLU 279 HB2 0.02 0.12 0.05 -0.04 2.09 2.24 2qkkM1 GLU 279 HB3 0.02 -0.03 0.08 -0.04 1.99 2.01 2qkkM1 GLU 279 HG2 0.01 0.28 0.16 -0.04 2.34 2.75 2qkkM1 GLU 279 HG3 0.01 -0.07 0.02 -0.04 2.34 2.26 2qkkM1 GLY 280 H 0.02 0.02 -1.26 -0.55 8.43 6.66 2qkkM1 GLY 280 HA2 0.02 0.05 -0.04 -0.51 4.01 3.53 2qkkM1 GLY 280 HA3 0.02 -0.06 0.06 -0.51 4.01 3.52 2qkkM1 ALA 281 H 0.01 0.16 -0.33 -0.55 8.40 7.70 2qkkM1 ALA 281 HA 0.01 0.11 0.27 -0.75 4.34 3.97 2qkkM1 ALA 281 HB3 0.01 -0.02 0.07 -0.04 1.41 1.42 2qkkM1 LYS 282 H 0.01 0.00 -0.03 -0.55 8.42 7.84 2qkkM1 LYS 282 HA 0.01 -0.02 0.14 -0.75 4.32 3.69 2qkkM1 LYS 282 HB2 0.01 0.36 0.32 -0.04 1.87 2.51 2qkkM1 LYS 282 HB3 0.01 -0.10 0.04 -0.04 1.79 1.69 2qkkM1 LYS 282 HG2 0.01 -0.06 -1.08 -0.04 1.46 0.29 2qkkM1 LYS 282 HG3 0.01 0.11 -0.18 -0.04 1.46 1.36 2qkkM1 LYS 282 HD2 0.01 -0.09 -0.09 -0.04 1.69 1.48 2qkkM1 LYS 282 HD3 0.01 -0.04 -0.07 -0.04 1.68 1.53 2qkkM1 LYS 282 HE2 0.01 0.04 -0.03 -0.04 2.99 2.97 2qkkM1 LYS 282 HE3 0.01 -0.03 -0.02 -0.04 2.99 2.90