============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 33 rings ring int. center anis. iso. TYR 9 0.840 24.134 37.240 16.215 -99.200 -91.000 TRP 10 1.040 30.080 31.711 14.064 -99.200 -91.000 TRP6 10 1.020 29.524 29.905 15.462 -99.200 -91.000 HIS 20 0.900 41.718 24.741 20.626 -99.200 -91.000 PHE 30 1.000 38.051 21.823 21.014 -99.200 -91.000 TRP 42 1.040 29.944 21.398 22.056 -99.200 -91.000 TRP6 42 1.020 31.714 22.449 20.929 -99.200 -91.000 PHE 49 1.000 32.403 14.518 23.091 -99.200 -91.000 HIS 53 0.900 29.822 8.749 22.747 -99.200 -91.000 TYR 58 0.840 30.802 16.207 26.794 -99.200 -91.000 HIS 64 0.900 31.945 31.361 29.849 -99.200 -91.000 TRP 65 1.040 26.803 30.894 23.591 -99.200 -91.000 TRP6 65 1.020 24.955 29.915 22.532 -99.200 -91.000 TYR 79 0.840 36.422 16.737 20.102 -99.200 -91.000 TYR 87 0.840 13.202 32.681 12.794 -99.200 -91.000 HIS 92 0.900 35.222 27.265 14.301 -99.200 -91.000 TYR 94 0.840 37.122 25.544 17.957 -99.200 -91.000 HIS 95 0.900 40.672 20.466 12.292 -99.200 -91.000 HIS 104 0.900 61.811 8.310 28.338 -99.200 -91.000 PHE 126 1.000 81.818 -1.454 13.294 -99.200 -91.000 TYR 131 0.840 61.777 7.624 19.402 -99.200 -91.000 HIS 137 0.900 77.101 16.211 18.653 -99.200 -91.000 TRP 140 1.040 79.190 6.488 13.943 -99.200 -91.000 TRP6 140 1.020 78.759 4.261 14.570 -99.200 -91.000 HIS 143 0.900 88.895 2.230 25.438 -99.200 -91.000 TYR 148 0.840 90.324 7.339 29.414 -99.200 -91.000 TYR 168 0.840 79.431 3.221 4.531 -99.200 -91.000 PHE 174 1.000 96.568 -7.636 11.380 -99.200 -91.000 TYR 180 0.840 85.678 0.796 14.973 -99.200 -91.000 PHE 192 1.000 78.613 4.813 26.874 -99.200 -91.000 HIS 193 0.900 72.940 0.302 22.023 -99.200 -91.000 TRP 196 1.040 86.956 -6.533 19.105 -99.200 -91.000 TRP6 196 1.020 88.310 -5.283 20.551 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1djsA1 THR 147 HA 0.02 -0.08 0.14 -0.75 4.39 3.71 1djsA1 THR 147 HB 0.01 -0.10 0.08 -0.04 4.32 4.27 1djsA1 THR 147 HG23 0.01 -0.01 0.04 -0.04 1.22 1.21 1djsA1 LEU 148 H 0.02 -0.00 0.06 -0.55 8.37 7.90 1djsA1 LEU 148 HA 0.03 -0.04 0.37 -0.75 4.35 3.95 1djsA1 LEU 148 HB2 0.02 0.05 -0.12 -0.04 1.64 1.54 1djsA1 LEU 148 HB3 0.02 -0.02 0.10 -0.04 1.64 1.69 1djsA1 LEU 148 HG 0.01 -0.06 0.11 -0.04 1.64 1.66 1djsA1 LEU 148 HD13 0.01 0.01 -0.10 -0.04 0.93 0.81 1djsA1 LEU 148 HD23 0.01 -0.00 -0.01 -0.04 0.89 0.85 1djsA1 GLU 149 H 0.03 0.09 0.19 -0.55 8.60 8.36 1djsA1 GLU 149 HA 0.01 0.21 0.95 -0.75 4.29 4.70 1djsA1 GLU 149 HB2 0.03 -0.06 0.05 -0.04 2.09 2.06 1djsA1 GLU 149 HB3 0.01 0.03 0.08 -0.04 1.99 2.07 1djsA1 GLU 149 HG2 -0.01 -0.07 0.08 -0.04 2.34 2.30 1djsA1 GLU 149 HG3 0.00 0.24 -0.02 -0.04 2.34 2.53 1djsA1 PRO 150 HA -0.01 0.02 0.37 -0.51 4.44 4.31 1djsA1 PRO 150 HB2 -0.05 0.17 -0.07 -0.04 2.28 2.28 1djsA1 PRO 150 HB3 -0.03 -0.03 0.10 -0.04 2.02 2.03 1djsA1 PRO 150 HG2 -0.04 0.05 0.01 -0.04 2.03 2.01 1djsA1 PRO 150 HG3 -0.04 0.02 0.05 -0.04 2.03 2.02 1djsA1 PRO 150 HD2 -0.01 0.11 0.22 -0.04 3.68 3.96 1djsA1 PRO 150 HD3 -0.01 0.14 0.17 -0.04 3.65 3.91 1djsA1 GLU 151 H -0.03 0.02 0.17 -0.55 8.60 8.21 1djsA1 GLU 151 HA 0.02 0.30 0.64 -0.75 4.29 4.50 1djsA1 GLU 151 HB2 -0.09 -0.08 0.15 -0.04 2.09 2.03 1djsA1 GLU 151 HB3 -0.01 0.01 0.09 -0.04 1.99 2.04 1djsA1 GLU 151 HG2 0.07 0.06 -0.12 -0.04 2.34 2.31 1djsA1 GLU 151 HG3 0.02 -0.06 0.05 -0.04 2.34 2.31 1djsA1 GLY 152 H 0.04 0.67 0.41 -0.55 8.43 9.00 1djsA1 GLY 152 HA2 -0.29 -0.05 0.40 -0.51 4.01 3.57 1djsA1 GLY 152 HA3 -0.08 0.10 0.39 -0.51 4.01 3.91 1djsA1 ALA 153 H 0.00 0.06 0.09 -0.55 8.40 8.01 1djsA1 ALA 153 HA 0.09 -0.06 0.26 -0.75 4.34 3.89 1djsA1 ALA 153 HB3 0.02 0.05 -0.07 -0.04 1.41 1.37 1djsA1 PRO 154 HA -0.21 0.21 0.36 -0.51 4.44 4.29 1djsA1 PRO 154 HB2 -0.54 0.00 -0.00 -0.04 2.28 1.70 1djsA1 PRO 154 HB3 -0.29 0.06 0.05 -0.04 2.02 1.80 1djsA1 PRO 154 HG2 -0.28 -0.08 -0.08 -0.04 2.03 1.54 1djsA1 PRO 154 HG3 -0.19 0.19 -0.06 -0.04 2.03 1.93 1djsA1 PRO 154 HD2 -0.07 -0.05 -0.07 -0.04 3.68 3.45 1djsA1 PRO 154 HD3 -0.06 0.05 0.11 -0.04 3.65 3.70 1djsA1 TYR 155 H -0.76 0.46 0.25 -0.55 8.29 7.69 1djsA1 TYR 155 HA -0.55 0.08 0.56 -0.75 4.56 3.89 1djsA1 TYR 155 HB2 -0.17 -0.01 -0.03 -0.04 3.06 2.81 1djsA1 TYR 155 HB3 -0.19 0.15 -0.25 -0.04 2.98 2.65 1djsA1 TYR 155 HD2 -0.12 0.16 -0.46 -0.04 7.15 6.69 1djsA1 TYR 155 HE2 -0.06 0.01 -0.19 -0.04 6.85 6.57 1djsA1 TRP 156 H -0.16 0.14 0.09 -0.55 7.97 7.49 1djsA1 TRP 156 HA -0.21 0.25 0.69 -0.75 4.62 4.60 1djsA1 TRP 156 HB2 -0.05 -0.06 0.02 -0.04 3.23 3.10 1djsA1 TRP 156 HB3 -0.10 0.08 -0.13 -0.04 3.23 3.04 1djsA1 TRP 156 HD1 -0.05 -0.02 0.01 -0.04 7.22 7.12 1djsA1 TRP 156 HE1 -0.05 0.02 -0.00 -0.04 10.20 10.12 1djsA1 TRP 156 HE3 -0.23 0.22 -0.40 -0.04 7.59 7.13 1djsA1 TRP 156 HZ2 -0.06 -0.11 -0.17 -0.04 7.44 7.05 1djsA1 TRP 156 HZ3 -0.18 0.21 -0.18 -0.04 7.13 6.94 1djsA1 TRP 156 HH2 -0.12 0.06 -0.18 -0.04 7.19 6.91 1djsA1 THR 157 H 0.02 0.49 0.12 -0.55 8.28 8.35 1djsA1 THR 157 HA 0.17 0.12 0.46 -0.75 4.39 4.38 1djsA1 THR 157 HB 0.07 -0.03 -0.03 -0.04 4.32 4.28 1djsA1 THR 157 HG23 -0.07 0.01 -0.29 -0.04 1.22 0.83 1djsA1 ASN 158 H 0.09 0.30 -0.13 -0.55 8.53 8.24 1djsA1 ASN 158 HA 0.04 0.09 0.74 -0.75 4.76 4.87 1djsA1 ASN 158 HB2 0.04 0.10 -0.09 -0.04 2.88 2.89 1djsA1 ASN 158 HB3 0.03 0.05 0.09 -0.04 2.79 2.92 1djsA1 ASN 158 HD21 0.02 -0.02 -0.02 -0.04 7.03 6.97 1djsA1 ASN 158 HD22 0.02 0.08 0.03 -0.04 7.74 7.84 1djsA1 THR 159 H 0.02 0.17 0.04 -0.55 8.28 7.96 1djsA1 THR 159 HA -0.11 0.21 0.60 -0.75 4.39 4.33 1djsA1 THR 159 HB 0.01 -0.03 0.07 -0.04 4.32 4.33 1djsA1 THR 159 HG23 -0.05 0.01 -0.02 -0.04 1.22 1.12 1djsA1 GLU 160 H -0.00 -0.02 -0.05 -0.55 8.60 7.98 1djsA1 GLU 160 HA -0.01 0.13 0.40 -0.75 4.29 4.06 1djsA1 GLU 160 HB2 0.01 -0.04 0.10 -0.04 2.09 2.12 1djsA1 GLU 160 HB3 0.01 -0.01 0.06 -0.04 1.99 2.01 1djsA1 GLU 160 HG2 0.00 0.04 0.11 -0.04 2.34 2.45 1djsA1 GLU 160 HG3 0.01 -0.02 0.03 -0.04 2.34 2.31 1djsA1 LYS 161 H 0.00 0.07 -0.34 -0.55 8.42 7.60 1djsA1 LYS 161 HA 0.03 0.15 0.48 -0.75 4.32 4.23 1djsA1 LYS 161 HB2 0.03 0.07 0.05 -0.04 1.87 1.97 1djsA1 LYS 161 HB3 0.04 0.02 0.08 -0.04 1.79 1.88 1djsA1 LYS 161 HG2 0.02 0.01 -0.05 -0.04 1.46 1.41 1djsA1 LYS 161 HG3 0.01 -0.12 -0.09 -0.04 1.46 1.23 1djsA1 LYS 161 HD2 0.01 -0.02 -0.01 -0.04 1.69 1.64 1djsA1 LYS 161 HD3 0.01 0.04 0.00 -0.04 1.68 1.70 1djsA1 LYS 161 HE2 0.00 0.00 -0.02 -0.04 2.99 2.94 1djsA1 LYS 161 HE3 0.01 -0.03 -0.03 -0.04 2.99 2.90 1djsA1 GLU 163 HA -0.01 -0.05 0.21 -0.75 4.29 3.69 1djsA1 GLU 163 HB2 0.00 -0.08 0.08 -0.04 2.09 2.05 1djsA1 GLU 163 HB3 -0.02 0.04 0.10 -0.04 1.99 2.07 1djsA1 GLU 163 HG2 0.02 -0.02 -0.14 -0.04 2.34 2.16 1djsA1 GLU 163 HG3 0.01 -0.07 -0.05 -0.04 2.34 2.19 1djsA1 LYS 164 H 0.09 0.25 -0.06 -0.55 8.42 8.15 1djsA1 LYS 164 HA 0.03 -0.04 0.61 -0.75 4.32 4.17 1djsA1 LYS 164 HB2 -0.01 -0.02 0.11 -0.04 1.87 1.90 1djsA1 LYS 164 HB3 0.05 0.06 0.16 -0.04 1.79 2.02 1djsA1 LYS 164 HG2 -0.57 -0.00 -0.12 -0.04 1.46 0.73 1djsA1 LYS 164 HG3 -0.15 0.01 -0.00 -0.04 1.46 1.28 1djsA1 LYS 164 HD2 -0.11 -0.04 0.05 -0.04 1.69 1.54 1djsA1 LYS 164 HD3 -0.13 0.01 0.04 -0.04 1.68 1.55 1djsA1 LYS 164 HE2 -0.44 -0.01 0.03 -0.04 2.99 2.53 1djsA1 LYS 164 HE3 -0.48 0.09 0.05 -0.04 2.99 2.60 1djsA1 ARG 165 H 0.08 0.18 0.27 -0.55 8.46 8.44 1djsA1 ARG 165 HA 0.24 0.17 0.70 -0.75 4.34 4.70 1djsA1 ARG 165 HB2 -0.01 0.12 0.15 -0.04 1.90 2.12 1djsA1 ARG 165 HB3 0.01 -0.08 0.11 -0.04 1.80 1.79 1djsA1 ARG 165 HG2 -0.50 -0.09 0.04 -0.04 1.67 1.08 1djsA1 ARG 165 HG3 -0.45 0.12 0.20 -0.04 1.67 1.50 1djsA1 ARG 165 HD2 -0.10 0.02 0.07 -0.04 3.22 3.17 1djsA1 ARG 165 HD3 -0.15 -0.07 0.04 -0.04 3.22 3.00 1djsA1 LEU 166 H 0.10 0.06 0.09 -0.55 8.37 8.07 1djsA1 LEU 166 HA 0.25 0.17 0.91 -0.75 4.35 4.92 1djsA1 LEU 166 HB2 0.18 -0.02 0.06 -0.04 1.64 1.82 1djsA1 LEU 166 HB3 0.09 -0.03 0.17 -0.04 1.64 1.83 1djsA1 LEU 166 HG 0.10 -0.03 -0.37 -0.04 1.64 1.29 1djsA1 LEU 166 HD13 0.16 0.05 -0.13 -0.04 0.93 0.98 1djsA1 LEU 166 HD23 0.06 -0.01 -0.04 -0.04 0.89 0.85 1djsA1 HIS 167 H 0.41 0.79 0.34 -0.55 8.41 9.41 1djsA1 HIS 167 HA 0.09 0.15 0.94 -0.75 4.63 5.06 1djsA1 HIS 167 HB2 0.30 -0.00 0.16 -0.04 3.26 3.68 1djsA1 HIS 167 HB3 0.03 -0.02 -0.00 -0.04 3.20 3.16 1djsA1 HIS 167 HD2 0.31 0.08 -0.36 -0.04 6.97 6.94 1djsA1 HIS 167 HE1 -0.07 0.07 0.08 -0.04 7.75 7.79 1djsA1 ALA 168 H 0.05 0.25 0.07 -0.55 8.40 8.22 1djsA1 ALA 168 HA 0.08 0.38 1.06 -0.75 4.34 5.11 1djsA1 ALA 168 HB3 0.05 -0.02 0.02 -0.04 1.41 1.41 1djsA1 VAL 169 H 0.05 0.67 0.33 -0.55 8.24 8.73 1djsA1 VAL 169 HA 0.01 0.17 0.88 -0.75 4.13 4.44 1djsA1 VAL 169 HB -0.00 0.03 0.07 -0.04 2.12 2.17 1djsA1 VAL 169 HG13 0.01 -0.00 -0.25 -0.04 0.97 0.68 1djsA1 VAL 169 HG23 -0.01 0.05 -0.21 -0.04 0.95 0.74 1djsA1 PRO 170 HA 0.01 0.21 0.59 -0.51 4.44 4.75 1djsA1 PRO 170 HB2 0.00 0.14 -0.00 -0.04 2.28 2.38 1djsA1 PRO 170 HB3 0.01 -0.02 0.13 -0.04 2.02 2.10 1djsA1 PRO 170 HG2 -0.00 0.04 0.06 -0.04 2.03 2.09 1djsA1 PRO 170 HG3 0.00 0.00 0.06 -0.04 2.03 2.06 1djsA1 PRO 170 HD2 -0.00 0.10 0.18 -0.04 3.68 3.92 1djsA1 PRO 170 HD3 0.00 0.16 0.22 -0.04 3.65 4.00 1djsA1 ALA 171 H 0.01 0.30 0.27 -0.55 8.40 8.43 1djsA1 ALA 171 HA 0.01 0.08 0.39 -0.75 4.34 4.07 1djsA1 ALA 171 HB3 0.01 -0.01 0.10 -0.04 1.41 1.48 1djsA1 ALA 172 H 0.00 0.81 0.18 -0.55 8.40 8.84 1djsA1 ALA 172 HA -0.00 0.01 0.19 -0.75 4.34 3.78 1djsA1 ALA 172 HB3 -0.00 0.04 0.09 -0.04 1.41 1.49 1djsA1 ASN 173 H -0.01 0.26 -0.24 -0.55 8.53 7.99 1djsA1 ASN 173 HA -0.02 0.12 0.72 -0.75 4.76 4.82 1djsA1 ASN 173 HB2 -0.02 0.15 -0.01 -0.04 2.88 2.96 1djsA1 ASN 173 HB3 -0.03 0.03 0.07 -0.04 2.79 2.82 1djsA1 ASN 173 HD21 -0.01 -0.04 -0.01 -0.04 7.03 6.93 1djsA1 ASN 173 HD22 -0.01 -0.00 0.03 -0.04 7.74 7.71 1djsA1 THR 174 H -0.04 0.13 0.17 -0.55 8.28 7.99 1djsA1 THR 174 HA -0.08 0.15 1.00 -0.75 4.39 4.71 1djsA1 THR 174 HB -0.08 0.11 0.13 -0.04 4.32 4.44 1djsA1 THR 174 HG23 -0.04 -0.02 0.04 -0.04 1.22 1.15 1djsA1 VAL 175 H -0.19 0.28 0.21 -0.55 8.24 8.00 1djsA1 VAL 175 HA -0.23 0.13 0.85 -0.75 4.13 4.13 1djsA1 VAL 175 HB -0.32 0.00 -0.01 -0.04 2.12 1.75 1djsA1 VAL 175 HG13 -0.95 -0.00 -0.18 -0.04 0.97 -0.20 1djsA1 VAL 175 HG23 -0.13 0.01 -0.27 -0.04 0.95 0.52 1djsA1 LYS 176 H -0.33 0.23 0.11 -0.55 8.42 7.88 1djsA1 LYS 176 HA -0.41 0.39 1.03 -0.75 4.32 4.58 1djsA1 LYS 176 HB2 -0.13 -0.04 -0.14 -0.04 1.87 1.52 1djsA1 LYS 176 HB3 -0.11 -0.02 0.08 -0.04 1.79 1.70 1djsA1 LYS 176 HG2 -0.04 0.01 -0.34 -0.04 1.46 1.05 1djsA1 LYS 176 HG3 -0.09 0.06 -0.12 -0.04 1.46 1.27 1djsA1 LYS 176 HD2 0.01 -0.03 -0.13 -0.04 1.69 1.50 1djsA1 LYS 176 HD3 -0.01 -0.03 -0.09 -0.04 1.68 1.51 1djsA1 LYS 176 HE2 0.06 0.04 -0.14 -0.04 2.99 2.91 1djsA1 LYS 176 HE3 0.18 -0.02 -0.13 -0.04 2.99 2.97 1djsA1 PHE 177 H -0.43 0.51 0.26 -0.55 8.34 8.13 1djsA1 PHE 177 HA -0.62 0.19 0.88 -0.75 4.62 4.31 1djsA1 PHE 177 HB2 -0.50 -0.06 0.10 -0.04 3.15 2.66 1djsA1 PHE 177 HB3 -0.34 0.08 -0.05 -0.04 3.06 2.71 1djsA1 PHE 177 HD2 -1.16 0.05 -0.05 -0.04 7.28 6.08 1djsA1 PHE 177 HE2 -0.97 0.02 -0.11 -0.04 7.38 6.28 1djsA1 PHE 177 HZ -0.21 -0.01 -0.17 -0.04 7.32 6.89 1djsA1 ARG 178 H 0.01 0.28 0.22 -0.55 8.46 8.42 1djsA1 ARG 178 HA 0.32 0.24 1.01 -0.75 4.34 5.15 1djsA1 ARG 178 HB2 0.12 0.12 0.04 -0.04 1.90 2.14 1djsA1 ARG 178 HB3 0.15 0.02 0.06 -0.04 1.80 1.98 1djsA1 ARG 178 HG2 0.08 -0.03 -0.12 -0.04 1.67 1.55 1djsA1 ARG 178 HG3 0.06 -0.09 -0.25 -0.04 1.67 1.35 1djsA1 ARG 178 HD2 0.07 0.42 0.08 -0.04 3.22 3.74 1djsA1 ARG 178 HD3 0.04 -0.10 0.01 -0.04 3.22 3.12 1djsA1 CYS 179 H 0.37 0.61 0.14 -0.55 8.50 9.09 1djsA1 CYS 179 HA -0.12 0.12 0.64 -0.75 4.58 4.45 1djsA1 CYS 179 HB2 0.30 0.03 -0.07 -0.04 2.97 3.19 1djsA1 CYS 179 HB3 0.38 -0.05 0.05 -0.04 2.97 3.31 1djsA1 PRO 180 HA 0.02 0.05 0.45 -0.51 4.44 4.45 1djsA1 PRO 180 HB2 0.01 -0.10 0.06 -0.04 2.28 2.21 1djsA1 PRO 180 HB3 0.09 0.09 0.11 -0.04 2.02 2.27 1djsA1 PRO 180 HG2 0.04 0.01 0.17 -0.04 2.03 2.21 1djsA1 PRO 180 HG3 0.04 0.00 0.09 -0.04 2.03 2.13 1djsA1 PRO 180 HD2 0.01 0.22 -0.16 -0.04 3.68 3.72 1djsA1 PRO 180 HD3 0.13 0.09 0.02 -0.04 3.65 3.84 1djsA1 ALA 181 H -2.05 0.13 0.26 -0.55 8.40 6.20 1djsA1 ALA 181 HA -0.55 0.14 1.05 -0.75 4.34 4.23 1djsA1 ALA 181 HB3 -1.46 0.02 0.04 -0.04 1.41 -0.03 1djsA1 GLY 182 H -0.94 0.51 0.37 -0.55 8.43 7.83 1djsA1 GLY 182 HA2 -0.37 0.17 0.69 -0.51 4.01 3.99 1djsA1 GLY 182 HA3 -0.88 -0.02 0.26 -0.51 4.01 2.85 1djsA1 GLY 183 H -0.17 0.12 0.06 -0.55 8.43 7.90 1djsA1 GLY 183 HA2 0.12 0.06 0.26 -0.51 4.01 3.94 1djsA1 GLY 183 HA3 -0.14 0.17 0.65 -0.51 4.01 4.18 1djsA1 ASN 184 H 0.08 0.36 0.14 -0.55 8.53 8.56 1djsA1 ASN 184 HA 0.07 -0.13 0.76 -0.75 4.76 4.71 1djsA1 ASN 184 HB2 0.07 0.03 -0.22 -0.04 2.88 2.71 1djsA1 ASN 184 HB3 0.06 0.10 -0.02 -0.04 2.79 2.90 1djsA1 ASN 184 HD21 0.04 -0.08 -0.02 -0.04 7.03 6.93 1djsA1 ASN 184 HD22 0.05 0.18 -0.02 -0.04 7.74 7.91 1djsA1 PRO 185 HA 0.07 0.15 0.23 -0.51 4.44 4.38 1djsA1 PRO 185 HB2 0.03 0.07 0.08 -0.04 2.28 2.43 1djsA1 PRO 185 HB3 0.04 0.06 0.09 -0.04 2.02 2.17 1djsA1 PRO 185 HG2 -0.01 -0.14 0.13 -0.04 2.03 1.96 1djsA1 PRO 185 HG3 0.02 0.06 0.10 -0.04 2.03 2.18 1djsA1 PRO 185 HD2 0.24 0.03 0.30 -0.04 3.68 4.21 1djsA1 PRO 185 HD3 0.23 0.11 0.22 -0.04 3.65 4.17 1djsA1 PRO 187 HA 0.07 -0.04 -0.28 -0.51 4.44 3.68 1djsA1 PRO 187 HB2 0.08 -0.02 -0.14 -0.04 2.28 2.16 1djsA1 PRO 187 HB3 -0.05 -0.12 -0.15 -0.04 2.02 1.66 1djsA1 PRO 187 HG2 -0.29 0.05 -0.30 -0.04 2.03 1.46 1djsA1 PRO 187 HG3 -0.10 -0.03 -0.06 -0.04 2.03 1.79 1djsA1 PRO 187 HD2 0.30 -0.07 -0.25 -0.04 3.68 3.62 1djsA1 PRO 187 HD3 0.06 0.22 -1.58 -0.04 3.65 2.31 1djsA1 THR 188 H 0.08 0.92 0.26 -0.55 8.28 8.99 1djsA1 THR 188 HA 0.08 0.14 0.63 -0.75 4.39 4.49 1djsA1 THR 188 HB 0.04 0.05 0.13 -0.04 4.32 4.49 1djsA1 THR 188 HG23 0.03 -0.00 0.06 -0.04 1.22 1.27 1djsA1 ARG 190 HA 0.12 -0.14 0.33 -0.75 4.34 3.89 1djsA1 ARG 190 HB2 0.05 -0.07 0.02 -0.04 1.90 1.86 1djsA1 ARG 190 HB3 0.00 0.09 0.06 -0.04 1.80 1.92 1djsA1 ARG 190 HG2 0.08 0.01 -0.24 -0.04 1.67 1.49 1djsA1 ARG 190 HG3 0.13 -0.05 0.02 -0.04 1.67 1.72 1djsA1 ARG 190 HD2 0.07 -0.03 -0.05 -0.04 3.22 3.16 1djsA1 ARG 190 HD3 0.05 -0.02 -0.04 -0.04 3.22 3.17 1djsA1 TRP 191 H 0.37 0.08 0.15 -0.55 7.97 8.03 1djsA1 TRP 191 HA 0.15 0.45 1.20 -0.75 4.62 5.67 1djsA1 TRP 191 HB2 0.25 -0.06 0.07 -0.04 3.23 3.45 1djsA1 TRP 191 HB3 0.22 0.04 -0.08 -0.04 3.23 3.37 1djsA1 TRP 191 HD1 0.18 -0.06 -0.12 -0.04 7.22 7.18 1djsA1 TRP 191 HE1 0.18 -0.02 -0.34 -0.04 10.20 9.98 1djsA1 TRP 191 HE3 0.15 0.02 -0.32 -0.04 7.59 7.40 1djsA1 TRP 191 HZ2 0.23 0.03 -0.32 -0.04 7.44 7.34 1djsA1 TRP 191 HZ3 0.13 0.02 -0.31 -0.04 7.13 6.93 1djsA1 TRP 191 HH2 0.28 0.01 -0.36 -0.04 7.19 7.08 1djsA1 LEU 192 H 0.28 0.59 0.35 -0.55 8.37 9.04 1djsA1 LEU 192 HA 0.20 0.28 0.94 -0.75 4.35 5.01 1djsA1 LEU 192 HB2 0.05 -0.13 -0.02 -0.04 1.64 1.50 1djsA1 LEU 192 HB3 0.05 -0.03 -0.23 -0.04 1.64 1.39 1djsA1 LEU 192 HG 0.07 0.06 -0.28 -0.04 1.64 1.45 1djsA1 LEU 192 HD13 0.03 0.00 -0.20 -0.04 0.93 0.72 1djsA1 LEU 192 HD23 0.10 0.01 -0.36 -0.04 0.89 0.60 1djsA1 LYS 193 H 0.03 0.70 0.15 -0.55 8.42 8.74 1djsA1 LYS 193 HA -0.68 0.22 0.91 -0.75 4.32 4.02 1djsA1 LYS 193 HB2 -0.90 -0.02 -0.05 -0.04 1.87 0.85 1djsA1 LYS 193 HB3 -0.09 0.00 0.06 -0.04 1.79 1.72 1djsA1 LYS 193 HG2 -0.39 -0.00 -0.12 -0.04 1.46 0.90 1djsA1 LYS 193 HG3 -0.93 0.03 -0.03 -0.04 1.46 0.49 1djsA1 LYS 193 HD2 0.10 -0.04 -0.07 -0.04 1.69 1.65 1djsA1 LYS 193 HD3 0.02 -0.04 -0.05 -0.04 1.68 1.56 1djsA1 LYS 193 HE2 -0.08 0.03 -0.05 -0.04 2.99 2.85 1djsA1 LYS 193 HE3 0.12 0.01 -0.02 -0.04 2.99 3.06 1djsA1 ASN 194 H -0.39 0.81 0.31 -0.55 8.53 8.71 1djsA1 ASN 194 HA -0.13 -0.05 0.42 -0.75 4.76 4.25 1djsA1 ASN 194 HB2 -0.10 0.10 -0.03 -0.04 2.88 2.81 1djsA1 ASN 194 HB3 -0.08 -0.02 0.19 -0.04 2.79 2.85 1djsA1 ASN 194 HD21 -0.12 0.24 0.11 -0.04 7.03 7.22 1djsA1 ASN 194 HD22 -0.11 0.02 -0.05 -0.04 7.74 7.56 1djsA1 GLY 195 H -0.07 0.08 -0.29 -0.55 8.43 7.60 1djsA1 GLY 195 HA2 -0.01 -0.03 0.18 -0.51 4.01 3.65 1djsA1 GLY 195 HA3 -0.02 0.01 0.24 -0.51 4.01 3.73 1djsA1 LYS 196 H -0.00 0.60 -0.35 -0.55 8.42 8.11 1djsA1 LYS 196 HA 0.05 0.15 0.99 -0.75 4.32 4.76 1djsA1 LYS 196 HB2 0.03 0.13 0.06 -0.04 1.87 2.05 1djsA1 LYS 196 HB3 0.07 -0.05 0.13 -0.04 1.79 1.90 1djsA1 LYS 196 HG2 0.03 -0.07 0.05 -0.04 1.46 1.43 1djsA1 LYS 196 HG3 0.01 0.08 -0.33 -0.04 1.46 1.18 1djsA1 LYS 196 HD2 -0.01 0.06 0.02 -0.04 1.69 1.72 1djsA1 LYS 196 HD3 0.01 -0.06 0.02 -0.04 1.68 1.61 1djsA1 LYS 196 HE2 0.01 -0.03 0.00 -0.04 2.99 2.93 1djsA1 LYS 196 HE3 -0.01 0.04 0.00 -0.04 2.99 2.98 1djsA1 GLU 197 H 0.12 0.09 0.15 -0.55 8.60 8.41 1djsA1 GLU 197 HA 0.19 0.11 0.50 -0.75 4.29 4.34 1djsA1 GLU 197 HB2 0.12 -0.00 0.15 -0.04 2.09 2.32 1djsA1 GLU 197 HB3 0.19 -0.04 0.05 -0.04 1.99 2.14 1djsA1 GLU 197 HG2 0.16 0.03 -0.05 -0.04 2.34 2.45 1djsA1 GLU 197 HG3 0.12 0.03 0.04 -0.04 2.34 2.49 1djsA1 PHE 198 H 0.37 0.35 0.24 -0.55 8.34 8.75 1djsA1 PHE 198 HA 0.41 0.14 0.79 -0.75 4.62 5.20 1djsA1 PHE 198 HB2 0.20 -0.04 -0.13 -0.04 3.15 3.14 1djsA1 PHE 198 HB3 0.21 0.05 0.08 -0.04 3.06 3.36 1djsA1 PHE 198 HD2 0.06 -0.02 -0.11 -0.04 7.28 7.17 1djsA1 PHE 198 HE2 -0.31 0.00 -0.17 -0.04 7.38 6.86 1djsA1 PHE 198 HZ -0.01 0.05 -0.18 -0.04 7.32 7.14 1djsA1 LYS 199 H -0.48 0.21 0.03 -0.55 8.42 7.61 1djsA1 LYS 199 HA -0.12 0.17 0.72 -0.75 4.32 4.33 1djsA1 LYS 199 HB2 -0.91 -0.01 -0.01 -0.04 1.87 0.90 1djsA1 LYS 199 HB3 -0.27 -0.09 0.09 -0.04 1.79 1.49 1djsA1 LYS 199 HG2 -0.08 0.03 -0.11 -0.04 1.46 1.26 1djsA1 LYS 199 HG3 -0.23 0.09 -0.09 -0.04 1.46 1.18 1djsA1 LYS 199 HD2 -0.13 -0.01 -0.03 -0.04 1.69 1.48 1djsA1 LYS 199 HD3 -0.07 -0.01 -0.01 -0.04 1.68 1.55 1djsA1 LYS 199 HE2 0.03 -0.00 -0.02 -0.04 2.99 2.96 1djsA1 LYS 199 HE3 0.04 0.00 -0.04 -0.04 2.99 2.95 1djsA1 GLN 200 H -0.24 0.15 0.17 -0.55 8.47 8.00 1djsA1 GLN 200 HA -0.51 0.14 0.36 -0.75 4.36 3.60 1djsA1 GLN 200 HB2 -0.21 -0.07 0.19 -0.04 2.15 2.01 1djsA1 GLN 200 HB3 -0.24 0.04 0.03 -0.04 2.02 1.81 1djsA1 GLN 200 HG2 -0.41 -0.00 0.13 -0.04 2.40 2.07 1djsA1 GLN 200 HG3 -0.27 0.01 0.10 -0.04 2.39 2.18 1djsA1 GLN 200 HE21 -1.17 0.64 0.22 -0.04 6.97 6.61 1djsA1 GLN 200 HE22 -0.86 -0.08 0.07 -0.04 7.69 6.78 1djsA1 GLU 201 H -0.16 0.04 -0.13 -0.55 8.60 7.80 1djsA1 GLU 201 HA -0.03 0.17 0.47 -0.75 4.29 4.14 1djsA1 GLU 201 HB2 0.00 0.03 0.11 -0.04 2.09 2.19 1djsA1 GLU 201 HB3 -0.05 -0.04 0.07 -0.04 1.99 1.93 1djsA1 GLU 201 HG2 -0.09 -0.08 -0.03 -0.04 2.34 2.10 1djsA1 GLU 201 HG3 0.03 0.09 -0.34 -0.04 2.34 2.08 1djsA1 HIS 202 H -0.03 0.37 -0.65 -0.55 8.41 7.55 1djsA1 HIS 202 HA 0.07 0.03 0.44 -0.75 4.63 4.42 1djsA1 HIS 202 HB2 0.10 0.28 0.04 -0.04 3.26 3.64 1djsA1 HIS 202 HB3 0.23 0.02 0.05 -0.04 3.20 3.45 1djsA1 HIS 202 HD2 0.06 0.02 -0.16 -0.04 6.97 6.85 1djsA1 HIS 202 HE1 0.13 0.32 0.08 -0.04 7.75 8.23 1djsA1 ARG 203 H 0.10 0.36 -0.24 -0.55 8.46 8.13 1djsA1 ARG 203 HA 0.12 0.10 0.50 -0.75 4.34 4.31 1djsA1 ARG 203 HB2 0.13 -0.03 0.07 -0.04 1.90 2.02 1djsA1 ARG 203 HB3 0.23 0.05 -0.10 -0.04 1.80 1.94 1djsA1 ARG 203 HG2 0.17 -0.10 -0.12 -0.04 1.67 1.58 1djsA1 ARG 203 HG3 0.11 0.11 -0.29 -0.04 1.67 1.56 1djsA1 ARG 203 HD2 0.27 -0.08 -0.12 -0.04 3.22 3.24 1djsA1 ARG 203 HD3 0.34 -0.06 -0.17 -0.04 3.22 3.29 1djsA1 ILE 204 H 0.06 0.13 0.09 -0.55 8.25 7.98 1djsA1 ILE 204 HA 0.02 0.01 0.55 -0.75 4.18 4.01 1djsA1 ILE 204 HB 0.03 0.05 0.14 -0.04 1.89 2.06 1djsA1 ILE 204 HG12 0.03 0.02 -0.00 -0.04 1.49 1.50 1djsA1 ILE 204 HG13 0.04 -0.00 0.08 -0.04 1.21 1.29 1djsA1 ILE 204 HG23 0.01 0.00 -0.06 -0.04 0.93 0.84 1djsA1 ILE 204 HD13 0.02 -0.00 0.01 -0.04 0.88 0.87 1djsA1 GLY 205 H -0.01 0.09 0.16 -0.55 8.43 8.12 1djsA1 GLY 205 HA2 -0.02 -0.07 0.32 -0.51 4.01 3.73 1djsA1 GLY 205 HA3 -0.01 0.20 0.61 -0.51 4.01 4.31 1djsA1 GLY 206 H -0.01 0.26 -0.46 -0.55 8.43 7.67 1djsA1 GLY 206 HA2 -0.09 0.29 0.37 -0.51 4.01 4.07 1djsA1 GLY 206 HA3 -0.16 -0.11 0.48 -0.51 4.01 3.71 1djsA1 TYR 207 H -0.38 0.19 0.27 -0.55 8.29 7.81 1djsA1 TYR 207 HA -0.07 0.24 0.40 -0.75 4.56 4.37 1djsA1 TYR 207 HB2 -0.09 0.00 0.05 -0.04 3.06 2.98 1djsA1 TYR 207 HB3 -0.05 0.20 -0.03 -0.04 2.98 3.06 1djsA1 TYR 207 HD2 -0.25 0.03 -0.49 -0.04 7.15 6.41 1djsA1 TYR 207 HE2 -0.55 0.02 -0.37 -0.04 6.85 5.91 1djsA1 LYS 208 H 0.08 0.59 0.22 -0.55 8.42 8.75 1djsA1 LYS 208 HA -0.03 0.12 0.96 -0.75 4.32 4.63 1djsA1 LYS 208 HB2 -0.03 0.04 -0.01 -0.04 1.87 1.83 1djsA1 LYS 208 HB3 -0.01 -0.00 0.14 -0.04 1.79 1.87 1djsA1 LYS 208 HG2 -0.01 -0.05 -0.35 -0.04 1.46 1.01 1djsA1 LYS 208 HG3 -0.03 0.02 -0.03 -0.04 1.46 1.38 1djsA1 LYS 208 HD2 -0.04 0.02 -0.05 -0.04 1.69 1.59 1djsA1 LYS 208 HD3 -0.03 -0.01 -0.07 -0.04 1.68 1.53 1djsA1 LYS 208 HE2 -0.05 -0.03 -0.10 -0.04 2.99 2.77 1djsA1 LYS 208 HE3 -0.04 0.01 -0.05 -0.04 2.99 2.86 1djsA1 VAL 209 H 0.05 0.21 0.20 -0.55 8.24 8.15 1djsA1 VAL 209 HA 0.12 0.32 1.08 -0.75 4.13 4.89 1djsA1 VAL 209 HB 0.15 -0.03 0.18 -0.04 2.12 2.38 1djsA1 VAL 209 HG13 0.26 -0.00 -0.15 -0.04 0.97 1.04 1djsA1 VAL 209 HG23 0.39 0.02 -0.06 -0.04 0.95 1.25 1djsA1 ARG 210 H 0.11 0.52 0.13 -0.55 8.46 8.67 1djsA1 ARG 210 HA -0.01 0.27 0.99 -0.75 4.34 4.83 1djsA1 ARG 210 HB2 0.07 0.01 0.16 -0.04 1.90 2.10 1djsA1 ARG 210 HB3 -0.02 -0.09 0.07 -0.04 1.80 1.71 1djsA1 ARG 210 HG2 -0.09 0.02 -0.07 -0.04 1.67 1.49 1djsA1 ARG 210 HG3 -0.03 0.09 -0.19 -0.04 1.67 1.50 1djsA1 ARG 210 HD2 0.01 0.01 -0.43 -0.04 3.22 2.76 1djsA1 ARG 210 HD3 0.02 -0.00 -0.13 -0.04 3.22 3.07 1djsA1 ASN 211 H -0.05 0.33 -0.10 -0.55 8.53 8.17 1djsA1 ASN 211 HA -0.35 0.04 0.71 -0.75 4.76 4.41 1djsA1 ASN 211 HB2 -0.38 0.10 0.22 -0.04 2.88 2.78 1djsA1 ASN 211 HB3 -0.14 0.07 0.08 -0.04 2.79 2.76 1djsA1 ASN 211 HD21 0.04 0.01 0.03 -0.04 7.03 7.07 1djsA1 ASN 211 HD22 0.07 0.05 0.00 -0.04 7.74 7.82 1djsA1 GLN 212 H -0.22 -0.10 -0.17 -0.55 8.47 7.44 1djsA1 GLN 212 HA -0.21 0.16 0.49 -0.75 4.36 4.05 1djsA1 GLN 212 HB2 -0.05 -0.05 -0.06 -0.04 2.15 1.94 1djsA1 GLN 212 HB3 -0.03 0.03 0.04 -0.04 2.02 2.03 1djsA1 GLN 212 HG2 -0.06 0.00 -0.02 -0.04 2.40 2.28 1djsA1 GLN 212 HG3 -0.11 0.23 -0.06 -0.04 2.39 2.40 1djsA1 GLN 212 HE21 -0.06 0.04 -0.01 -0.04 6.97 6.90 1djsA1 GLN 212 HE22 -0.09 0.15 -0.12 -0.04 7.69 7.59 1djsA1 HIS 213 H 0.03 0.17 0.13 -0.55 8.41 8.20 1djsA1 HIS 213 HA 0.13 0.22 0.82 -0.75 4.63 5.05 1djsA1 HIS 213 HB2 0.03 -0.08 0.11 -0.04 3.26 3.28 1djsA1 HIS 213 HB3 0.11 0.02 -0.05 -0.04 3.20 3.23 1djsA1 HIS 213 HD2 0.05 0.00 -0.05 -0.04 6.97 6.92 1djsA1 HIS 213 HE1 0.05 -0.00 -0.03 -0.04 7.75 7.72 1djsA1 TRP 214 H -0.13 -0.08 0.31 -0.55 7.97 7.52 1djsA1 TRP 214 HA 0.21 0.01 0.29 -0.75 4.62 4.38 1djsA1 TRP 214 HB2 0.14 0.10 -0.06 -0.04 3.23 3.37 1djsA1 TRP 214 HB3 0.19 0.19 -0.06 -0.04 3.23 3.51 1djsA1 TRP 214 HD1 0.07 0.06 -0.29 -0.04 7.22 7.02 1djsA1 TRP 214 HE1 0.03 0.07 -0.03 -0.04 10.20 10.23 1djsA1 TRP 214 HE3 0.08 0.04 -0.08 -0.04 7.59 7.59 1djsA1 TRP 214 HZ2 -0.02 0.02 -0.10 -0.04 7.44 7.30 1djsA1 TRP 214 HZ3 -0.02 0.01 -0.20 -0.04 7.13 6.89 1djsA1 TRP 214 HH2 -0.04 0.29 -0.03 -0.04 7.19 7.37 1djsA1 SER 215 H 0.30 0.16 0.01 -0.55 8.46 8.38 1djsA1 SER 215 HA 0.49 0.36 0.96 -0.75 4.49 5.55 1djsA1 SER 215 HB2 0.11 0.01 -0.09 -0.04 3.95 3.94 1djsA1 SER 215 HB3 0.22 0.09 -0.24 -0.04 3.93 3.96 1djsA1 LEU 216 H -0.08 0.58 0.26 -0.55 8.37 8.58 1djsA1 LEU 216 HA -0.24 0.14 0.87 -0.75 4.35 4.36 1djsA1 LEU 216 HB2 -2.14 0.01 -0.11 -0.04 1.64 -0.64 1djsA1 LEU 216 HB3 -1.25 -0.01 0.12 -0.04 1.64 0.46 1djsA1 LEU 216 HG -0.58 0.00 -0.27 -0.04 1.64 0.74 1djsA1 LEU 216 HD13 -0.64 0.00 -0.12 -0.04 0.93 0.14 1djsA1 LEU 216 HD23 -0.83 -0.00 -0.13 -0.04 0.89 -0.11 1djsA1 ILE 217 H -0.09 0.56 0.20 -0.55 8.25 8.37 1djsA1 ILE 217 HA -0.26 0.50 1.26 -0.75 4.18 4.93 1djsA1 ILE 217 HB -0.06 -0.06 0.13 -0.04 1.89 1.87 1djsA1 ILE 217 HG12 -0.09 0.03 -0.08 -0.04 1.49 1.31 1djsA1 ILE 217 HG13 -0.06 -0.10 -0.39 -0.04 1.21 0.63 1djsA1 ILE 217 HG23 -0.10 0.03 -0.06 -0.04 0.93 0.76 1djsA1 ILE 217 HD13 -0.02 -0.01 -0.10 -0.04 0.88 0.71 1djsA1 GLU 219 HA -0.06 -0.19 0.28 -0.75 4.29 3.56 1djsA1 GLU 219 HB2 -0.02 0.06 -0.12 -0.04 2.09 1.97 1djsA1 GLU 219 HB3 -0.03 -0.06 -0.01 -0.04 1.99 1.84 1djsA1 GLU 219 HG2 -0.05 -0.07 -0.12 -0.04 2.34 2.07 1djsA1 GLU 219 HG3 -0.04 0.06 -0.22 -0.04 2.34 2.11 1djsA1 SER 220 H -0.03 0.09 -0.25 -0.55 8.46 7.73 1djsA1 SER 220 HA -0.01 -0.00 0.14 -0.75 4.49 3.87 1djsA1 SER 220 HB2 -0.00 0.23 -0.20 -0.04 3.95 3.94 1djsA1 SER 220 HB3 0.00 -0.06 0.17 -0.04 3.93 4.00 1djsA1 VAL 221 H -0.03 0.45 -0.18 -0.55 8.24 7.93 1djsA1 VAL 221 HA 0.01 0.02 0.32 -0.75 4.13 3.73 1djsA1 VAL 221 HB -0.04 0.33 0.11 -0.04 2.12 2.48 1djsA1 VAL 221 HG13 -0.00 -0.04 -0.17 -0.04 0.97 0.72 1djsA1 VAL 221 HG23 -0.06 0.01 -0.09 -0.04 0.95 0.76 1djsA1 VAL 222 H 0.04 0.22 0.21 -0.55 8.24 8.15 1djsA1 VAL 222 HA 0.02 0.16 0.82 -0.75 4.13 4.38 1djsA1 VAL 222 HB 0.03 -0.05 0.15 -0.04 2.12 2.22 1djsA1 VAL 222 HG13 0.02 0.08 -0.05 -0.04 0.97 0.98 1djsA1 VAL 222 HG23 0.04 -0.02 -0.01 -0.04 0.95 0.92 1djsA1 PRO 223 HA 0.04 0.07 0.32 -0.51 4.44 4.36 1djsA1 PRO 223 HB2 0.03 0.05 0.05 -0.04 2.28 2.37 1djsA1 PRO 223 HB3 0.03 0.07 0.14 -0.04 2.02 2.21 1djsA1 PRO 223 HG2 0.03 0.04 0.11 -0.04 2.03 2.16 1djsA1 PRO 223 HG3 0.03 0.05 0.09 -0.04 2.03 2.16 1djsA1 PRO 223 HD2 0.03 0.13 0.24 -0.04 3.68 4.04 1djsA1 PRO 223 HD3 0.03 0.15 0.15 -0.04 3.65 3.94 1djsA1 SER 224 H 0.04 0.08 -0.23 -0.55 8.46 7.80 1djsA1 SER 224 HA 0.04 0.09 0.47 -0.75 4.49 4.34 1djsA1 SER 224 HB2 0.05 0.06 0.14 -0.04 3.95 4.17 1djsA1 SER 224 HB3 0.04 -0.05 0.10 -0.04 3.93 3.98 1djsA1 ASP 225 H 0.07 0.54 -0.27 -0.55 8.40 8.19 1djsA1 ASP 225 HA 0.16 0.14 0.65 -0.75 4.63 4.82 1djsA1 ASP 225 HB2 0.09 0.00 -0.05 -0.04 2.71 2.70 1djsA1 ASP 225 HB3 0.14 -0.02 -0.01 -0.04 2.70 2.77 1djsA1 LYS 226 H 0.08 0.31 -0.11 -0.55 8.42 8.15 1djsA1 LYS 226 HA 0.13 0.09 0.44 -0.75 4.32 4.22 1djsA1 LYS 226 HB2 0.06 0.00 0.23 -0.04 1.87 2.12 1djsA1 LYS 226 HB3 0.04 -0.01 0.10 -0.04 1.79 1.89 1djsA1 LYS 226 HG2 0.07 0.26 0.33 -0.04 1.46 2.08 1djsA1 LYS 226 HG3 0.05 -0.09 0.14 -0.04 1.46 1.51 1djsA1 LYS 226 HD2 0.02 -0.04 -0.00 -0.04 1.69 1.63 1djsA1 LYS 226 HD3 0.03 0.03 -0.17 -0.04 1.68 1.52 1djsA1 LYS 226 HE2 0.02 -0.05 0.01 -0.04 2.99 2.93 1djsA1 LYS 226 HE3 0.00 -0.06 -0.03 -0.04 2.99 2.87 1djsA1 GLY 227 H 0.13 0.42 0.41 -0.55 8.43 8.84 1djsA1 GLY 227 HA2 -0.01 -0.04 0.31 -0.51 4.01 3.76 1djsA1 GLY 227 HA3 -0.10 0.21 0.87 -0.51 4.01 4.49 1djsA1 ASN 228 H -0.15 0.10 0.25 -0.55 8.53 8.19 1djsA1 ASN 228 HA 0.06 0.38 1.09 -0.75 4.76 5.54 1djsA1 ASN 228 HB2 -0.07 -0.13 0.18 -0.04 2.88 2.82 1djsA1 ASN 228 HB3 -0.01 0.07 0.03 -0.04 2.79 2.84 1djsA1 ASN 228 HD21 -0.03 0.01 -0.03 -0.04 7.03 6.94 1djsA1 ASN 228 HD22 -0.00 -0.02 -0.01 -0.04 7.74 7.67 1djsA1 TYR 229 H 0.02 0.61 0.32 -0.55 8.29 8.69 1djsA1 TYR 229 HA -0.02 0.32 1.06 -0.75 4.56 5.16 1djsA1 TYR 229 HB2 -0.49 -0.06 0.13 -0.04 3.06 2.59 1djsA1 TYR 229 HB3 0.03 0.03 -0.00 -0.04 2.98 2.99 1djsA1 TYR 229 HD2 -0.21 0.02 -0.14 -0.04 7.15 6.77 1djsA1 TYR 229 HE2 -0.59 0.06 -0.14 -0.04 6.85 6.14 1djsA1 THR 230 H 0.15 0.50 0.25 -0.55 8.28 8.63 1djsA1 THR 230 HA 0.01 0.37 1.33 -0.75 4.39 5.35 1djsA1 THR 230 HB 0.02 -0.10 0.08 -0.04 4.32 4.28 1djsA1 THR 230 HG23 -0.03 0.02 -0.30 -0.04 1.22 0.87 1djsA1 CYS 231 H -0.15 0.50 0.31 -0.55 8.50 8.60 1djsA1 CYS 231 HA -0.95 0.33 1.00 -0.75 4.58 4.20 1djsA1 CYS 231 HB2 -0.82 0.08 -0.11 -0.04 2.97 2.08 1djsA1 CYS 231 HB3 -1.89 -0.05 -0.09 -0.04 2.97 0.91 1djsA1 VAL 232 H -0.24 0.98 0.34 -0.55 8.24 8.77 1djsA1 VAL 232 HA -0.02 0.18 1.00 -0.75 4.13 4.54 1djsA1 VAL 232 HB -0.01 0.01 0.05 -0.04 2.12 2.12 1djsA1 VAL 232 HG13 -0.02 0.01 -0.19 -0.04 0.97 0.73 1djsA1 VAL 232 HG23 -0.01 -0.02 -0.10 -0.04 0.95 0.78 1djsA1 VAL 233 H -0.04 0.38 0.13 -0.55 8.24 8.16 1djsA1 VAL 233 HA 0.04 0.47 1.17 -0.75 4.13 5.05 1djsA1 VAL 233 HB -0.26 -0.12 0.03 -0.04 2.12 1.73 1djsA1 VAL 233 HG13 -0.26 -0.02 -0.16 -0.04 0.97 0.49 1djsA1 VAL 233 HG23 0.12 0.01 -0.28 -0.04 0.95 0.76 1djsA1 GLU 234 H 0.03 0.61 0.26 -0.55 8.60 8.95 1djsA1 GLU 234 HA -0.07 0.12 0.75 -0.75 4.29 4.34 1djsA1 GLU 234 HB2 -0.03 0.19 0.18 -0.04 2.09 2.38 1djsA1 GLU 234 HB3 -0.04 -0.01 -0.18 -0.04 1.99 1.72 1djsA1 GLU 234 HG2 0.00 0.00 -0.08 -0.04 2.34 2.22 1djsA1 GLU 234 HG3 -0.01 -0.05 -0.24 -0.04 2.34 2.00 1djsA1 ASN 235 H -0.03 0.48 0.32 -0.55 8.53 8.76 1djsA1 ASN 235 HA -0.02 0.15 0.73 -0.75 4.76 4.87 1djsA1 ASN 235 HB2 -0.01 -0.16 0.11 -0.04 2.88 2.78 1djsA1 ASN 235 HB3 0.02 0.18 -0.31 -0.04 2.79 2.63 1djsA1 ASN 235 HD21 0.14 0.51 -0.13 -0.04 7.03 7.52 1djsA1 ASN 235 HD22 0.08 0.38 -0.20 -0.04 7.74 7.95 1djsA1 GLU 236 H -0.15 0.16 0.13 -0.55 8.60 8.19 1djsA1 GLU 236 HA -0.17 0.12 0.28 -0.75 4.29 3.77 1djsA1 GLU 236 HB2 -0.47 0.03 0.07 -0.04 2.09 1.67 1djsA1 GLU 236 HB3 -0.23 0.00 0.11 -0.04 1.99 1.83 1djsA1 GLU 236 HG2 -0.31 -0.05 0.16 -0.04 2.34 2.09 1djsA1 GLU 236 HG3 -1.59 0.04 -0.04 -0.04 2.34 0.71 1djsA1 TYR 237 H -0.06 0.06 -0.34 -0.55 8.29 7.41 1djsA1 TYR 237 HA -0.01 0.21 0.83 -0.75 4.56 4.83 1djsA1 TYR 237 HB2 -0.02 0.04 -0.28 -0.04 3.06 2.76 1djsA1 TYR 237 HB3 -0.02 -0.01 0.08 -0.04 2.98 2.99 1djsA1 TYR 237 HD2 -0.01 0.09 -0.09 -0.04 7.15 7.10 1djsA1 TYR 237 HE2 -0.00 0.02 0.02 -0.04 6.85 6.85 1djsA1 GLY 238 H 0.00 0.30 -0.05 -0.55 8.43 8.14 1djsA1 GLY 238 HA2 0.00 0.06 0.31 -0.51 4.01 3.86 1djsA1 GLY 238 HA3 0.00 0.08 0.54 -0.51 4.01 4.13 1djsA1 SER 239 H -0.03 0.23 0.16 -0.55 8.46 8.27 1djsA1 SER 239 HA -0.08 0.34 1.08 -0.75 4.49 5.08 1djsA1 SER 239 HB2 -0.03 -0.01 -0.11 -0.04 3.95 3.77 1djsA1 SER 239 HB3 -0.02 -0.09 0.08 -0.04 3.93 3.86 1djsA1 ILE 240 H -0.19 0.44 0.27 -0.55 8.25 8.22 1djsA1 ILE 240 HA -0.05 0.15 0.87 -0.75 4.18 4.40 1djsA1 ILE 240 HB -0.28 -0.07 0.14 -0.04 1.89 1.63 1djsA1 ILE 240 HG12 -0.52 0.03 -0.03 -0.04 1.49 0.93 1djsA1 ILE 240 HG13 -0.66 0.00 -0.13 -0.04 1.21 0.38 1djsA1 ILE 240 HG23 -0.29 -0.01 -0.11 -0.04 0.93 0.48 1djsA1 ILE 240 HD13 -2.13 0.00 -0.29 -0.04 0.88 -1.58 1djsA1 ASN 241 H 0.35 0.21 0.20 -0.55 8.53 8.75 1djsA1 ASN 241 HA 0.36 0.21 0.46 -0.75 4.76 5.04 1djsA1 ASN 241 HB2 0.04 0.12 0.15 -0.04 2.88 3.15 1djsA1 ASN 241 HB3 0.05 0.18 0.05 -0.04 2.79 3.03 1djsA1 ASN 241 HD21 0.02 -0.05 -0.14 -0.04 7.03 6.82 1djsA1 ASN 241 HD22 0.02 0.06 -0.22 -0.04 7.74 7.56 1djsA1 HIS 242 H 0.07 0.51 0.34 -0.55 8.41 8.78 1djsA1 HIS 242 HA -0.19 0.08 0.72 -0.75 4.63 4.49 1djsA1 HIS 242 HB2 -0.62 0.01 -0.23 -0.04 3.26 2.38 1djsA1 HIS 242 HB3 -0.44 0.01 0.02 -0.04 3.20 2.75 1djsA1 HIS 242 HD2 -0.35 0.00 0.11 -0.04 6.97 6.69 1djsA1 HIS 242 HE1 -0.65 0.04 -0.09 -0.04 7.75 7.01 1djsA1 THR 243 H -0.86 0.24 0.19 -0.55 8.28 7.30 1djsA1 THR 243 HA -0.20 0.35 1.13 -0.75 4.39 4.92 1djsA1 THR 243 HB -0.17 0.02 -0.07 -0.04 4.32 4.05 1djsA1 THR 243 HG23 -0.10 -0.03 -0.20 -0.04 1.22 0.85 1djsA1 TYR 244 H -0.15 0.69 0.41 -0.55 8.29 8.68 1djsA1 TYR 244 HA -0.39 0.24 1.01 -0.75 4.56 4.67 1djsA1 TYR 244 HB2 -1.31 -0.07 0.14 -0.04 3.06 1.78 1djsA1 TYR 244 HB3 -0.52 0.06 0.17 -0.04 2.98 2.65 1djsA1 TYR 244 HD2 0.04 0.07 0.09 -0.04 7.15 7.30 1djsA1 TYR 244 HE2 0.27 0.11 -0.05 -0.04 6.85 7.14 1djsA1 HIS 245 H 0.06 0.69 0.38 -0.55 8.41 9.00 1djsA1 HIS 245 HA 0.06 0.20 1.03 -0.75 4.63 5.16 1djsA1 HIS 245 HB2 0.09 -0.09 0.11 -0.04 3.26 3.33 1djsA1 HIS 245 HB3 0.06 -0.00 -0.03 -0.04 3.20 3.18 1djsA1 HIS 245 HD2 0.01 -0.05 -0.10 -0.04 6.97 6.79 1djsA1 HIS 245 HE1 -0.07 -0.02 -0.12 -0.04 7.75 7.50 1djsA1 LEU 246 H 0.28 0.97 0.36 -0.55 8.37 9.44 1djsA1 LEU 246 HA 0.30 0.26 1.04 -0.75 4.35 5.19 1djsA1 LEU 246 HB2 0.51 -0.04 -0.04 -0.04 1.64 2.04 1djsA1 LEU 246 HB3 0.39 0.05 0.14 -0.04 1.64 2.18 1djsA1 LEU 246 HG 0.02 -0.01 -0.13 -0.04 1.64 1.48 1djsA1 LEU 246 HD13 0.12 0.03 -0.43 -0.04 0.93 0.61 1djsA1 LEU 246 HD23 0.07 0.00 -0.12 -0.04 0.89 0.80 1djsA1 ASP 247 H 0.17 0.96 0.36 -0.55 8.40 9.35 1djsA1 ASP 247 HA 0.09 0.09 0.92 -0.75 4.63 4.98 1djsA1 ASP 247 HB2 0.10 -0.00 -0.12 -0.04 2.71 2.65 1djsA1 ASP 247 HB3 0.08 -0.09 0.14 -0.04 2.70 2.78 1djsA1 VAL 248 H 0.06 0.18 0.07 -0.55 8.24 8.00 1djsA1 VAL 248 HA 0.04 0.42 0.95 -0.75 4.13 4.79 1djsA1 VAL 248 HB 0.04 -0.06 -0.03 -0.04 2.12 2.03 1djsA1 VAL 248 HG13 0.03 -0.02 -0.46 -0.04 0.97 0.48 1djsA1 VAL 248 HG23 0.05 0.03 -0.31 -0.04 0.95 0.68 1djsA1 VAL 249 H 0.03 0.64 0.05 -0.55 8.24 8.41 1djsA1 VAL 249 HA 0.03 0.13 0.75 -0.75 4.13 4.28 1djsA1 VAL 249 HB 0.02 -0.05 -0.15 -0.04 2.12 1.90 1djsA1 VAL 249 HG13 0.03 0.01 -0.17 -0.04 0.97 0.80 1djsA1 VAL 249 HG23 0.03 0.03 -0.25 -0.04 0.95 0.72 1djsA1 GLU 250 H 0.03 0.22 0.16 -0.55 8.60 8.47 1djsA1 GLU 250 HA 0.03 0.09 0.89 -0.75 4.29 4.54 1djsA1 GLU 250 HB2 0.04 -0.01 0.14 -0.04 2.09 2.22 1djsA1 GLU 250 HB3 0.03 0.05 0.07 -0.04 1.99 2.09 1djsA1 GLU 250 HG2 0.03 0.02 -0.08 -0.04 2.34 2.26 1djsA1 GLU 250 HG3 0.03 0.00 -0.13 -0.04 2.34 2.20 1djsA1 ARG 251 H 0.02 0.19 0.16 -0.55 8.46 8.28 1djsA1 ARG 251 HA 0.04 0.21 1.03 -0.75 4.34 4.87 1djsA1 ARG 251 HB2 0.01 0.03 0.02 -0.04 1.90 1.91 1djsA1 ARG 251 HB3 0.01 -0.04 -0.02 -0.04 1.80 1.72 1djsA1 ARG 251 HG2 0.01 -0.02 -0.20 -0.04 1.67 1.42 1djsA1 ARG 251 HG3 0.01 0.03 -0.06 -0.04 1.67 1.60 1djsA1 ARG 251 HD2 0.02 0.07 -0.19 -0.04 3.22 3.08 1djsA1 ARG 251 HD3 0.01 0.01 -0.15 -0.04 3.22 3.06 1djsA1 SER 252 H 0.07 0.14 0.05 -0.55 8.46 8.17 1djsA1 SER 252 HA 0.04 0.29 0.93 -0.75 4.49 5.00 1djsA1 SER 252 HB2 0.39 0.06 -0.02 -0.04 3.95 4.35 1djsA1 SER 252 HB3 0.18 0.01 -0.14 -0.04 3.93 3.93 1djsA1 PRO 253 HA -0.05 0.01 0.58 -0.51 4.44 4.47 1djsA1 PRO 253 HB2 -0.12 0.05 0.18 -0.04 2.28 2.34 1djsA1 PRO 253 HB3 -0.06 0.01 0.08 -0.04 2.02 2.00 1djsA1 PRO 253 HG2 -0.13 0.05 0.08 -0.04 2.03 1.99 1djsA1 PRO 253 HG3 -0.07 0.03 0.01 -0.04 2.03 1.96 1djsA1 PRO 253 HD2 -0.22 0.14 0.08 -0.04 3.68 3.64 1djsA1 PRO 253 HD3 -0.05 0.19 -0.36 -0.04 3.65 3.39 1djsA1 HIS 254 H 0.06 0.35 0.24 -0.55 8.41 8.52 1djsA1 HIS 254 HA 0.02 0.18 0.78 -0.75 4.63 4.86 1djsA1 HIS 254 HB2 0.05 0.02 -0.12 -0.04 3.26 3.17 1djsA1 HIS 254 HB3 0.03 0.02 0.02 -0.04 3.20 3.22 1djsA1 HIS 254 HD2 0.01 -0.02 0.01 -0.04 6.97 6.93 1djsA1 HIS 254 HE1 0.01 -0.00 -0.08 -0.04 7.75 7.64 1djsA1 ARG 255 H 0.13 0.11 0.02 -0.55 8.46 8.16 1djsA1 ARG 255 HA 0.04 -0.03 0.31 -0.75 4.34 3.92 1djsA1 ARG 255 HB2 0.04 0.03 -0.33 -0.04 1.90 1.60 1djsA1 ARG 255 HB3 0.05 -0.02 -0.14 -0.04 1.80 1.65 1djsA1 ARG 255 HG2 0.07 -0.09 -0.03 -0.04 1.67 1.57 1djsA1 ARG 255 HG3 0.03 0.20 -0.33 -0.04 1.67 1.53 1djsA1 ARG 255 HD2 0.03 0.09 -0.11 -0.04 3.22 3.18 1djsA1 ARG 255 HD3 0.04 -0.05 -0.05 -0.04 3.22 3.12 1djsA1 PRO 256 HA 0.04 0.20 0.46 -0.51 4.44 4.63 1djsA1 PRO 256 HB2 -0.04 -0.01 -0.10 -0.04 2.28 2.09 1djsA1 PRO 256 HB3 -0.03 0.02 -0.10 -0.04 2.02 1.87 1djsA1 PRO 256 HG2 -0.02 -0.02 -0.47 -0.04 2.03 1.48 1djsA1 PRO 256 HG3 -0.01 0.04 -0.17 -0.04 2.03 1.85 1djsA1 PRO 256 HD2 0.01 0.09 0.00 -0.04 3.68 3.74 1djsA1 PRO 256 HD3 0.02 0.06 0.15 -0.04 3.65 3.84 1djsA1 ILE 257 H 0.07 0.59 0.30 -0.55 8.25 8.66 1djsA1 ILE 257 HA -0.02 0.12 0.83 -0.75 4.18 4.35 1djsA1 ILE 257 HB 0.09 -0.04 0.17 -0.04 1.89 2.08 1djsA1 ILE 257 HG12 -0.05 -0.02 -0.03 -0.04 1.49 1.35 1djsA1 ILE 257 HG13 0.01 0.16 -0.21 -0.04 1.21 1.12 1djsA1 ILE 257 HG23 -0.03 -0.01 -0.18 -0.04 0.93 0.67 1djsA1 ILE 257 HD13 -0.10 -0.02 -0.05 -0.04 0.88 0.67 1djsA1 LEU 258 H -0.16 0.15 0.08 -0.55 8.37 7.89 1djsA1 LEU 258 HA -0.12 0.24 0.90 -0.75 4.35 4.62 1djsA1 LEU 258 HB2 -0.94 -0.05 0.04 -0.04 1.64 0.65 1djsA1 LEU 258 HB3 -0.58 0.18 0.07 -0.04 1.64 1.27 1djsA1 LEU 258 HG -0.21 0.02 -0.12 -0.04 1.64 1.29 1djsA1 LEU 258 HD13 -0.15 -0.03 -0.42 -0.04 0.93 0.28 1djsA1 LEU 258 HD23 -0.29 0.00 -0.14 -0.04 0.89 0.42 1djsA1 GLN 259 H -0.00 0.53 0.26 -0.55 8.47 8.71 1djsA1 GLN 259 HA 0.05 -0.04 0.50 -0.75 4.36 4.11 1djsA1 GLN 259 HB2 0.04 0.01 0.09 -0.04 2.15 2.25 1djsA1 GLN 259 HB3 0.06 -0.04 0.08 -0.04 2.02 2.08 1djsA1 GLN 259 HG2 0.05 0.13 -0.12 -0.04 2.40 2.41 1djsA1 GLN 259 HG3 0.04 -0.04 0.01 -0.04 2.39 2.36 1djsA1 GLN 259 HE21 0.04 -0.03 -0.06 -0.04 6.97 6.88 1djsA1 GLN 259 HE22 0.05 0.07 -0.08 -0.04 7.69 7.68 1djsA1 ALA 260 H 0.06 0.06 0.17 -0.55 8.40 8.14 1djsA1 ALA 260 HA 0.10 0.01 0.35 -0.75 4.34 4.05 1djsA1 ALA 260 HB3 0.02 -0.00 0.10 -0.04 1.41 1.49 1djsA1 GLY 261 H -0.04 0.11 0.17 -0.55 8.43 8.12 1djsA1 GLY 261 HA2 -0.02 -0.01 0.34 -0.51 4.01 3.81 1djsA1 GLY 261 HA3 0.03 0.03 0.43 -0.51 4.01 3.99 1djsA1 LEU 262 H 0.18 0.47 -0.17 -0.55 8.37 8.30 1djsA1 LEU 262 HA 0.16 -0.04 0.71 -0.75 4.35 4.43 1djsA1 LEU 262 HB2 0.13 -0.01 0.01 -0.04 1.64 1.73 1djsA1 LEU 262 HB3 0.16 0.16 -0.09 -0.04 1.64 1.82 1djsA1 LEU 262 HG 0.09 0.09 -0.37 -0.04 1.64 1.41 1djsA1 LEU 262 HD13 0.07 -0.03 -0.14 -0.04 0.93 0.78 1djsA1 LEU 262 HD23 0.09 -0.01 -0.03 -0.04 0.89 0.90 1djsA1 PRO 263 HA 0.26 0.03 0.52 -0.51 4.44 4.74 1djsA1 PRO 263 HB2 0.53 0.07 -0.05 -0.04 2.28 2.79 1djsA1 PRO 263 HB3 0.66 0.02 0.05 -0.04 2.02 2.71 1djsA1 PRO 263 HG2 0.26 0.00 -0.24 -0.04 2.03 2.01 1djsA1 PRO 263 HG3 0.45 -0.04 -0.08 -0.04 2.03 2.32 1djsA1 PRO 263 HD2 0.21 -0.00 0.15 -0.04 3.68 4.00 1djsA1 PRO 263 HD3 0.10 0.04 0.19 -0.04 3.65 3.93 1djsA1 ALA 264 H 0.21 0.03 0.26 -0.55 8.40 8.36 1djsA1 ALA 264 HA 0.14 0.17 0.90 -0.75 4.34 4.79 1djsA1 ALA 264 HB3 0.07 0.01 0.18 -0.04 1.41 1.64 1djsA1 ASN 265 H 0.15 0.08 0.25 -0.55 8.53 8.46 1djsA1 ASN 265 HA 0.34 0.02 0.52 -0.75 4.76 4.88 1djsA1 ASN 265 HB2 0.14 -0.04 0.09 -0.04 2.88 3.03 1djsA1 ASN 265 HB3 0.23 0.12 0.18 -0.04 2.79 3.28 1djsA1 ASN 265 HD21 0.11 0.01 0.08 -0.04 7.03 7.19 1djsA1 ASN 265 HD22 0.11 0.00 0.07 -0.04 7.74 7.89 1djsA1 ALA 266 H 0.24 0.55 0.45 -0.55 8.40 9.10 1djsA1 ALA 266 HA 0.00 0.12 0.90 -0.75 4.34 4.61 1djsA1 ALA 266 HB3 -0.23 0.03 0.00 -0.04 1.41 1.17 1djsA1 SER 267 H -0.01 0.25 0.25 -0.55 8.46 8.41 1djsA1 SER 267 HA 0.06 0.29 1.02 -0.75 4.49 5.11 1djsA1 SER 267 HB2 0.03 -0.03 0.05 -0.04 3.95 3.95 1djsA1 SER 267 HB3 0.04 0.01 -0.01 -0.04 3.93 3.93 1djsA1 THR 268 H 0.01 0.63 0.30 -0.55 8.28 8.67 1djsA1 THR 268 HA -0.02 0.06 0.64 -0.75 4.39 4.31 1djsA1 THR 268 HB -0.06 0.06 -0.47 -0.04 4.32 3.82 1djsA1 THR 268 HG23 -0.06 0.03 -0.37 -0.04 1.22 0.78 1djsA1 VAL 269 H -0.03 0.10 0.13 -0.55 8.24 7.89 1djsA1 VAL 269 HA -0.04 0.12 0.54 -0.75 4.13 4.00 1djsA1 VAL 269 HB -0.03 -0.06 0.07 -0.04 2.12 2.06 1djsA1 VAL 269 HG13 -0.03 0.10 -0.20 -0.04 0.97 0.80 1djsA1 VAL 269 HG23 -0.01 0.02 -0.03 -0.04 0.95 0.89 1djsA1 VAL 270 H -0.15 0.53 0.27 -0.55 8.24 8.34 1djsA1 VAL 270 HA -0.24 0.06 0.30 -0.75 4.13 3.50 1djsA1 VAL 270 HB -0.74 -0.03 0.04 -0.04 2.12 1.34 1djsA1 VAL 270 HG13 -0.11 0.03 0.15 -0.04 0.97 1.01 1djsA1 VAL 270 HG23 -0.20 0.01 0.06 -0.04 0.95 0.78 1djsA1 GLY 271 H -0.11 0.98 0.25 -0.55 8.43 9.00 1djsA1 GLY 271 HA2 -0.06 -0.02 0.28 -0.51 4.01 3.70 1djsA1 GLY 271 HA3 -0.05 0.06 0.45 -0.51 4.01 3.95 1djsA1 GLY 272 H -0.07 0.52 -0.26 -0.55 8.43 8.07 1djsA1 GLY 272 HA2 -0.05 0.10 0.62 -0.51 4.01 4.18 1djsA1 GLY 272 HA3 -0.05 0.03 0.36 -0.51 4.01 3.84 1djsA1 ASP 273 H -0.05 0.18 0.22 -0.55 8.40 8.20 1djsA1 ASP 273 HA -0.06 0.27 1.16 -0.75 4.63 5.25 1djsA1 ASP 273 HB2 -0.05 -0.02 0.01 -0.04 2.71 2.61 1djsA1 ASP 273 HB3 -0.04 0.09 0.07 -0.04 2.70 2.78 1djsA1 VAL 274 H -0.09 0.62 0.30 -0.55 8.24 8.52 1djsA1 VAL 274 HA -0.16 0.20 0.89 -0.75 4.13 4.31 1djsA1 VAL 274 HB -0.45 0.05 0.07 -0.04 2.12 1.75 1djsA1 VAL 274 HG13 -0.13 -0.01 -0.29 -0.04 0.97 0.49 1djsA1 VAL 274 HG23 -0.17 -0.00 -0.17 -0.04 0.95 0.56 1djsA1 GLU 275 H -0.43 0.28 0.21 -0.55 8.60 8.12 1djsA1 GLU 275 HA -0.37 0.32 0.89 -0.75 4.29 4.37 1djsA1 GLU 275 HB2 -0.41 0.02 0.01 -0.04 2.09 1.68 1djsA1 GLU 275 HB3 -0.09 -0.03 -0.22 -0.04 1.99 1.61 1djsA1 GLU 275 HG2 -0.17 -0.04 -0.02 -0.04 2.34 2.07 1djsA1 GLU 275 HG3 -0.22 0.01 -0.27 -0.04 2.34 1.82 1djsA1 PHE 276 H -0.42 0.57 0.28 -0.55 8.34 8.22 1djsA1 PHE 276 HA -0.10 0.14 0.74 -0.75 4.62 4.64 1djsA1 PHE 276 HB2 -0.82 -0.02 0.08 -0.04 3.15 2.34 1djsA1 PHE 276 HB3 -0.07 0.03 -0.02 -0.04 3.06 2.96 1djsA1 PHE 276 HD2 -0.30 -0.01 -0.09 -0.04 7.28 6.84 1djsA1 PHE 276 HE2 -0.43 0.01 -0.14 -0.04 7.38 6.79 1djsA1 PHE 276 HZ -0.22 -0.06 -0.18 -0.04 7.32 6.82 1djsA1 VAL 277 H 0.22 0.11 0.19 -0.55 8.24 8.21 1djsA1 VAL 277 HA 0.22 0.44 1.13 -0.75 4.13 5.16 1djsA1 VAL 277 HB 0.10 -0.07 0.09 -0.04 2.12 2.20 1djsA1 VAL 277 HG13 0.09 0.01 -0.17 -0.04 0.97 0.86 1djsA1 VAL 277 HG23 -0.03 -0.01 -0.16 -0.04 0.95 0.71 1djsA1 CYS 278 H 0.31 0.81 0.29 -0.55 8.50 9.37 1djsA1 CYS 278 HA 0.10 0.12 0.61 -0.75 4.58 4.66 1djsA1 CYS 278 HB2 -0.35 -0.00 -0.18 -0.04 2.97 2.40 1djsA1 CYS 278 HB3 -0.11 0.05 0.01 -0.04 2.97 2.88 1djsA1 LYS 279 H 0.03 0.26 0.08 -0.55 8.42 8.23 1djsA1 LYS 279 HA 0.02 0.13 0.78 -0.75 4.32 4.50 1djsA1 LYS 279 HB2 0.05 -0.02 0.08 -0.04 1.87 1.94 1djsA1 LYS 279 HB3 0.04 0.03 0.03 -0.04 1.79 1.85 1djsA1 LYS 279 HG2 0.05 0.02 0.03 -0.04 1.46 1.52 1djsA1 LYS 279 HG3 0.07 0.03 -0.39 -0.04 1.46 1.12 1djsA1 LYS 279 HD2 0.05 -0.00 -0.10 -0.04 1.69 1.60 1djsA1 LYS 279 HD3 0.05 -0.00 -0.05 -0.04 1.68 1.63 1djsA1 LYS 279 HE2 0.04 -0.01 -0.04 -0.04 2.99 2.94 1djsA1 LYS 279 HE3 0.05 0.02 -0.08 -0.04 2.99 2.93 1djsA1 VAL 280 H -0.00 0.20 0.09 -0.55 8.24 7.98 1djsA1 VAL 280 HA -0.01 0.31 1.00 -0.75 4.13 4.67 1djsA1 VAL 280 HB -0.05 -0.01 -0.04 -0.04 2.12 1.98 1djsA1 VAL 280 HG13 -0.06 -0.01 -0.29 -0.04 0.97 0.57 1djsA1 VAL 280 HG23 -0.11 -0.00 -0.33 -0.04 0.95 0.47 1djsA1 TYR 281 H 0.07 0.53 0.24 -0.55 8.29 8.58 1djsA1 TYR 281 HA -0.01 0.16 0.93 -0.75 4.56 4.89 1djsA1 TYR 281 HB2 -0.02 0.00 -0.06 -0.04 3.06 2.95 1djsA1 TYR 281 HB3 -0.02 -0.03 0.14 -0.04 2.98 3.02 1djsA1 TYR 281 HD2 -0.00 -0.01 -0.17 -0.04 7.15 6.93 1djsA1 TYR 281 HE2 0.02 -0.02 -0.06 -0.04 6.85 6.74 1djsA1 SER 282 H -0.59 0.28 0.08 -0.55 8.46 7.68 1djsA1 SER 282 HA -0.03 0.07 0.60 -0.75 4.49 4.38 1djsA1 SER 282 HB2 -0.05 -0.05 -0.34 -0.04 3.95 3.47 1djsA1 SER 282 HB3 -0.09 0.06 -0.12 -0.04 3.93 3.74 1djsA1 ASP 283 H 0.01 0.16 0.15 -0.55 8.40 8.16 1djsA1 ASP 283 HA -0.07 0.10 0.61 -0.75 4.63 4.51 1djsA1 ASP 283 HB2 0.06 0.03 0.19 -0.04 2.71 2.95 1djsA1 ASP 283 HB3 0.02 -0.06 0.18 -0.04 2.70 2.80 1djsA1 ALA 284 H -0.00 0.04 0.09 -0.55 8.40 7.99 1djsA1 ALA 284 HA -0.01 0.06 0.42 -0.75 4.34 4.04 1djsA1 ALA 284 HB3 -0.00 -0.00 0.08 -0.04 1.41 1.44 1djsA1 GLN 285 H -0.01 0.04 0.16 -0.55 8.47 8.11 1djsA1 GLN 285 HA -0.03 0.17 0.39 -0.75 4.36 4.14 1djsA1 GLN 285 HB2 -0.01 -0.00 0.14 -0.04 2.15 2.23 1djsA1 GLN 285 HB3 -0.00 -0.09 0.16 -0.04 2.02 2.04 1djsA1 GLN 285 HG2 0.00 -0.07 -0.03 -0.04 2.40 2.26 1djsA1 GLN 285 HG3 0.01 0.18 -0.24 -0.04 2.39 2.29 1djsA1 GLN 285 HE21 -0.00 -0.07 0.03 -0.04 6.97 6.88 1djsA1 GLN 285 HE22 0.01 0.11 0.03 -0.04 7.69 7.80 1djsA1 PRO 286 HA 0.01 0.26 0.81 -0.51 4.44 5.00 1djsA1 PRO 286 HB2 -0.04 -0.04 -0.18 -0.04 2.28 1.98 1djsA1 PRO 286 HB3 -0.03 -0.00 -0.09 -0.04 2.02 1.85 1djsA1 PRO 286 HG2 -0.04 -0.03 -0.06 -0.04 2.03 1.85 1djsA1 PRO 286 HG3 -0.06 0.01 -0.07 -0.04 2.03 1.87 1djsA1 PRO 286 HD2 -0.02 0.03 0.20 -0.04 3.68 3.85 1djsA1 PRO 286 HD3 -0.05 0.31 0.17 -0.04 3.65 4.04 1djsA1 HIS 287 H 0.05 0.65 0.34 -0.55 8.41 8.90 1djsA1 HIS 287 HA -0.03 0.16 0.91 -0.75 4.63 4.92 1djsA1 HIS 287 HB2 -0.02 0.02 -0.02 -0.04 3.26 3.20 1djsA1 HIS 287 HB3 -0.03 -0.03 0.17 -0.04 3.20 3.26 1djsA1 HIS 287 HD2 -0.01 -0.01 0.01 -0.04 6.97 6.91 1djsA1 HIS 287 HE1 -0.02 -0.05 -0.09 -0.04 7.75 7.56 1djsA1 ILE 288 H -0.28 0.16 0.13 -0.55 8.25 7.71 1djsA1 ILE 288 HA -0.27 0.38 1.20 -0.75 4.18 4.74 1djsA1 ILE 288 HB -0.15 -0.06 0.07 -0.04 1.89 1.70 1djsA1 ILE 288 HG12 -0.16 0.02 -0.14 -0.04 1.49 1.17 1djsA1 ILE 288 HG13 -0.13 -0.10 -0.37 -0.04 1.21 0.58 1djsA1 ILE 288 HG23 -0.27 0.01 -0.26 -0.04 0.93 0.37 1djsA1 ILE 288 HD13 -0.07 0.01 -0.13 -0.04 0.88 0.65 1djsA1 GLN 289 H -0.29 0.67 0.41 -0.55 8.47 8.72 1djsA1 GLN 289 HA -0.10 0.11 0.83 -0.75 4.36 4.44 1djsA1 GLN 289 HB2 0.00 0.17 0.30 -0.04 2.15 2.59 1djsA1 GLN 289 HB3 -0.18 -0.06 -0.19 -0.04 2.02 1.55 1djsA1 GLN 289 HG2 -0.12 -0.03 -0.02 -0.04 2.40 2.19 1djsA1 GLN 289 HG3 -0.02 0.03 -0.30 -0.04 2.39 2.05 1djsA1 GLN 289 HE21 0.10 -0.01 -0.11 -0.04 6.97 6.91 1djsA1 GLN 289 HE22 -0.06 0.04 -0.14 -0.04 7.69 7.50 1djsA1 TRP 290 H 0.22 0.65 0.40 -0.55 7.97 8.69 1djsA1 TRP 290 HA 0.00 0.31 1.10 -0.75 4.62 5.28 1djsA1 TRP 290 HB2 0.02 -0.08 0.21 -0.04 3.23 3.34 1djsA1 TRP 290 HB3 0.05 0.03 0.05 -0.04 3.23 3.32 1djsA1 TRP 290 HD1 -0.00 -0.06 -0.10 -0.04 7.22 7.02 1djsA1 TRP 290 HE1 -0.01 0.63 -0.18 -0.04 10.20 10.60 1djsA1 TRP 290 HE3 0.04 0.04 -0.18 -0.04 7.59 7.46 1djsA1 TRP 290 HZ2 0.02 0.11 -0.38 -0.04 7.44 7.15 1djsA1 TRP 290 HZ3 0.01 -0.01 -0.25 -0.04 7.13 6.84 1djsA1 TRP 290 HH2 0.11 0.03 -0.55 -0.04 7.19 6.74 1djsA1 ILE 291 H 0.18 0.72 0.46 -0.55 8.25 9.06 1djsA1 ILE 291 HA 0.08 0.25 1.13 -0.75 4.18 4.89 1djsA1 ILE 291 HB 0.01 -0.05 -0.05 -0.04 1.89 1.76 1djsA1 ILE 291 HG12 0.02 0.12 0.06 -0.04 1.49 1.65 1djsA1 ILE 291 HG13 0.00 -0.02 -0.34 -0.04 1.21 0.82 1djsA1 ILE 291 HG23 -0.01 -0.01 -0.29 -0.04 0.93 0.58 1djsA1 ILE 291 HD13 -0.11 -0.01 -0.16 -0.04 0.88 0.55 1djsA1 LYS 292 H 0.00 0.41 0.35 -0.55 8.42 8.63 1djsA1 LYS 292 HA -0.23 0.35 0.97 -0.75 4.32 4.66 1djsA1 LYS 292 HB2 -0.09 -0.01 0.00 -0.04 1.87 1.73 1djsA1 LYS 292 HB3 -0.09 -0.10 0.02 -0.04 1.79 1.58 1djsA1 LYS 292 HG2 -0.86 0.03 -0.06 -0.04 1.46 0.53 1djsA1 LYS 292 HG3 -0.26 -0.06 -0.10 -0.04 1.46 1.01 1djsA1 LYS 292 HD2 -0.20 -0.11 -0.23 -0.04 1.69 1.12 1djsA1 LYS 292 HD3 -0.38 0.13 -0.01 -0.04 1.68 1.38 1djsA1 LYS 292 HE2 -0.65 -0.05 -0.31 -0.04 2.99 1.93 1djsA1 LYS 292 HE3 -0.34 -0.09 -0.14 -0.04 2.99 2.38 1djsA1 HIS 293 H -0.01 0.47 0.22 -0.55 8.41 8.54 1djsA1 HIS 293 HA 0.02 0.14 0.78 -0.75 4.63 4.81 1djsA1 HIS 293 HB2 0.05 -0.05 0.06 -0.04 3.26 3.27 1djsA1 HIS 293 HB3 0.03 -0.06 0.24 -0.04 3.20 3.36 1djsA1 HIS 293 HD2 0.09 0.24 0.11 -0.04 6.97 7.36 1djsA1 HIS 293 HE1 0.10 -0.04 -0.04 -0.04 7.75 7.73 1djsA1 VAL 294 H 0.14 0.88 0.39 -0.55 8.24 9.09 1djsA1 VAL 294 HA -0.09 0.22 1.08 -0.75 4.13 4.59 1djsA1 VAL 294 HB -0.02 -0.30 0.16 -0.04 2.12 1.91 1djsA1 VAL 294 HG13 -0.05 -0.00 -0.19 -0.04 0.97 0.69 1djsA1 VAL 294 HG23 0.03 0.07 -0.16 -0.04 0.95 0.85 1djsA1 GLU 295 H -0.04 0.07 0.10 -0.55 8.60 8.19 1djsA1 GLU 295 HA -0.03 -0.07 0.31 -0.75 4.29 3.74 1djsA1 GLU 295 HB2 -0.01 0.07 -0.04 -0.04 2.09 2.07 1djsA1 GLU 295 HB3 -0.02 -0.02 0.00 -0.04 1.99 1.91 1djsA1 GLU 295 HG2 -0.01 -0.02 -0.00 -0.04 2.34 2.28 1djsA1 GLU 295 HG3 -0.01 -0.02 0.03 -0.04 2.34 2.30 1djsA1 LYS 296 H -0.05 0.19 -0.07 -0.55 8.42 7.94 1djsA1 LYS 296 HA -0.05 0.16 1.10 -0.75 4.32 4.78 1djsA1 LYS 296 HB2 -0.12 0.06 0.02 -0.04 1.87 1.79 1djsA1 LYS 296 HB3 -0.06 -0.08 -0.03 -0.04 1.79 1.58 1djsA1 LYS 296 HG2 -0.09 -0.08 -0.69 -0.04 1.46 0.56 1djsA1 LYS 296 HG3 -0.10 0.37 -1.70 -0.04 1.46 -0.01 1djsA1 LYS 296 HD2 -0.07 -0.02 -0.21 -0.04 1.69 1.34 1djsA1 LYS 296 HD3 -0.09 -0.08 -0.21 -0.04 1.68 1.25 1djsA1 LYS 296 HE2 -0.41 -0.07 -0.13 -0.04 2.99 2.34 1djsA1 LYS 296 HE3 -0.22 0.16 -0.34 -0.04 2.99 2.54 1djsA1 PRO 307 HA -0.19 -0.23 0.30 -0.51 4.44 3.81 1djsA1 PRO 307 HB2 0.01 0.02 0.02 -0.04 2.28 2.29 1djsA1 PRO 307 HB3 0.06 -0.06 0.02 -0.04 2.02 2.00 1djsA1 PRO 307 HG2 -0.00 -0.01 0.04 -0.04 2.03 2.02 1djsA1 PRO 307 HG3 0.01 -0.04 0.05 -0.04 2.03 2.01 1djsA1 PRO 307 HD2 -0.04 -0.01 0.09 -0.04 3.68 3.67 1djsA1 PRO 307 HD3 -0.09 -0.04 0.07 -0.04 3.65 3.55 1djsA1 TYR 308 H 0.11 0.02 0.09 -0.55 8.29 7.96 1djsA1 TYR 308 HA 0.22 0.17 0.38 -0.75 4.56 4.58 1djsA1 TYR 308 HB2 0.00 -0.15 0.22 -0.04 3.06 3.09 1djsA1 TYR 308 HB3 -0.04 0.02 -0.01 -0.04 2.98 2.90 1djsA1 TYR 308 HD2 -0.03 -0.00 0.05 -0.04 7.15 7.12 1djsA1 TYR 308 HE2 0.01 0.00 0.01 -0.04 6.85 6.83 1djsA1 LEU 309 H 0.17 0.08 0.12 -0.55 8.37 8.19 1djsA1 LEU 309 HA 0.10 0.41 1.34 -0.75 4.35 5.45 1djsA1 LEU 309 HB2 0.00 -0.03 -0.01 -0.04 1.64 1.56 1djsA1 LEU 309 HB3 -0.00 0.02 -0.10 -0.04 1.64 1.52 1djsA1 LEU 309 HG 0.04 -0.15 -0.00 -0.04 1.64 1.48 1djsA1 LEU 309 HD13 -0.15 0.01 -0.07 -0.04 0.93 0.68 1djsA1 LEU 309 HD23 -0.06 0.03 -0.21 -0.04 0.89 0.61 1djsA1 LYS 310 H 0.03 0.75 0.41 -0.55 8.42 9.05 1djsA1 LYS 310 HA 0.03 0.12 0.90 -0.75 4.32 4.62 1djsA1 LYS 310 HB2 0.01 0.01 -0.08 -0.04 1.87 1.77 1djsA1 LYS 310 HB3 -0.00 -0.02 0.10 -0.04 1.79 1.83 1djsA1 LYS 310 HG2 0.02 0.09 -0.30 -0.04 1.46 1.23 1djsA1 LYS 310 HG3 0.02 -0.01 -0.03 -0.04 1.46 1.39 1djsA1 LYS 310 HD2 0.00 -0.02 -0.07 -0.04 1.69 1.55 1djsA1 LYS 310 HD3 -0.00 -0.00 -0.11 -0.04 1.68 1.52 1djsA1 LYS 310 HE2 0.02 -0.01 -0.06 -0.04 2.99 2.89 1djsA1 LYS 310 HE3 0.01 -0.03 -0.06 -0.04 2.99 2.87 1djsA1 VAL 311 H 0.03 0.16 0.14 -0.55 8.24 8.02 1djsA1 VAL 311 HA 0.06 0.16 0.72 -0.75 4.13 4.32 1djsA1 VAL 311 HB 0.04 -0.03 0.16 -0.04 2.12 2.25 1djsA1 VAL 311 HG13 0.06 0.01 -0.23 -0.04 0.97 0.78 1djsA1 VAL 311 HG23 0.03 0.00 -0.06 -0.04 0.95 0.89 1djsA1 LEU 312 H 0.12 0.60 0.38 -0.55 8.37 8.92 1djsA1 LEU 312 HA 0.07 0.10 0.68 -0.75 4.35 4.44 1djsA1 LEU 312 HB2 0.18 -0.02 -0.01 -0.04 1.64 1.75 1djsA1 LEU 312 HB3 0.08 -0.02 -0.01 -0.04 1.64 1.64 1djsA1 LEU 312 HG 0.10 0.05 -0.16 -0.04 1.64 1.58 1djsA1 LEU 312 HD13 0.17 -0.00 -0.17 -0.04 0.93 0.89 1djsA1 LEU 312 HD23 0.04 -0.02 -0.24 -0.04 0.89 0.62 1djsA1 LYS 313 H 0.18 0.35 0.25 -0.55 8.42 8.65 1djsA1 LYS 313 HA 0.10 0.08 0.55 -0.75 4.32 4.30 1djsA1 LYS 313 HB2 0.08 0.16 -0.16 -0.04 1.87 1.90 1djsA1 LYS 313 HB3 0.25 -0.07 0.00 -0.04 1.79 1.93 1djsA1 LYS 313 HG2 0.21 -0.01 -0.11 -0.04 1.46 1.51 1djsA1 LYS 313 HG3 0.11 -0.07 0.09 -0.04 1.46 1.55 1djsA1 LYS 313 HD2 0.07 -0.06 0.01 -0.04 1.69 1.67 1djsA1 LYS 313 HD3 0.05 -0.00 0.06 -0.04 1.68 1.75 1djsA1 LYS 313 HE2 -0.10 -0.13 0.08 -0.04 2.99 2.79 1djsA1 LYS 313 HE3 0.08 0.08 0.07 -0.04 2.99 3.17 1djsA1 ALA 314 H 0.09 0.25 0.17 -0.55 8.40 8.36 1djsA1 ALA 314 HA 0.03 0.17 0.95 -0.75 4.34 4.73 1djsA1 ALA 314 HB3 0.11 0.02 -0.04 -0.04 1.41 1.45 1djsA1 ALA 315 H -0.11 0.52 0.30 -0.55 8.40 8.57 1djsA1 ALA 315 HA 0.06 -0.01 0.62 -0.75 4.34 4.26 1djsA1 ALA 315 HB3 -0.02 0.00 0.18 -0.04 1.41 1.54 1djsA1 GLY 316 H 0.07 0.08 0.23 -0.55 8.43 8.27 1djsA1 GLY 316 HA2 0.07 0.24 0.75 -0.51 4.01 4.56 1djsA1 GLY 316 HA3 0.05 -0.00 0.35 -0.51 4.01 3.90 1djsA1 VAL 317 H 0.02 0.15 0.15 -0.55 8.24 8.01 1djsA1 VAL 317 HA 0.02 0.09 0.27 -0.75 4.13 3.75 1djsA1 VAL 317 HB 0.01 -0.00 -0.05 -0.04 2.12 2.04 1djsA1 VAL 317 HG13 0.01 0.01 0.03 -0.04 0.97 0.98 1djsA1 VAL 317 HG23 0.01 0.00 0.10 -0.04 0.95 1.01 1djsA1 ASN 318 H 0.02 -0.01 -0.23 -0.55 8.53 7.77 1djsA1 ASN 318 HA 0.02 0.28 0.81 -0.75 4.76 5.11 1djsA1 ASN 318 HB2 0.01 -0.08 -0.11 -0.04 2.88 2.67 1djsA1 ASN 318 HB3 0.02 -0.02 0.11 -0.04 2.79 2.85 1djsA1 ASN 318 HD21 0.01 -0.03 0.03 -0.04 7.03 6.99 1djsA1 ASN 318 HD22 0.01 0.16 -0.12 -0.04 7.74 7.76 1djsA1 THR 319 H 0.03 0.23 -0.08 -0.55 8.28 7.92 1djsA1 THR 319 HA 0.03 0.06 0.58 -0.75 4.39 4.32 1djsA1 THR 319 HB 0.05 0.08 0.04 -0.04 4.32 4.45 1djsA1 THR 319 HG23 0.05 0.03 0.08 -0.04 1.22 1.33 1djsA1 THR 320 H 0.04 0.07 0.19 -0.55 8.28 8.03 1djsA1 THR 320 HA 0.03 0.20 0.50 -0.75 4.39 4.36 1djsA1 THR 320 HB 0.03 -0.05 0.13 -0.04 4.32 4.38 1djsA1 THR 320 HG23 0.02 0.05 0.08 -0.04 1.22 1.33 1djsA1 ASP 321 H 0.02 0.18 0.18 -0.55 8.40 8.24 1djsA1 ASP 321 HA 0.03 0.15 0.39 -0.75 4.63 4.44 1djsA1 ASP 321 HB2 0.02 -0.07 0.19 -0.04 2.71 2.81 1djsA1 ASP 321 HB3 0.02 0.06 0.03 -0.04 2.70 2.77 1djsA1 LYS 322 H 0.04 0.07 -0.02 -0.55 8.42 7.95 1djsA1 LYS 322 HA 0.05 0.09 0.38 -0.75 4.32 4.09 1djsA1 LYS 322 HB2 0.04 -0.04 0.11 -0.04 1.87 1.94 1djsA1 LYS 322 HB3 0.05 0.03 -0.05 -0.04 1.79 1.78 1djsA1 LYS 322 HG2 0.06 0.04 0.02 -0.04 1.46 1.53 1djsA1 LYS 322 HG3 0.04 0.01 0.04 -0.04 1.46 1.50 1djsA1 LYS 322 HD2 0.04 0.02 -0.01 -0.04 1.69 1.70 1djsA1 LYS 322 HD3 0.03 -0.01 0.00 -0.04 1.68 1.66 1djsA1 LYS 322 HE2 0.04 0.01 -0.03 -0.04 2.99 2.97 1djsA1 LYS 322 HE3 0.05 -0.03 -0.05 -0.04 2.99 2.91 1djsA1 GLU 323 H 0.05 0.01 -0.37 -0.55 8.60 7.75 1djsA1 GLU 323 HA 0.08 0.06 0.37 -0.75 4.29 4.05 1djsA1 GLU 323 HB2 0.06 0.20 0.08 -0.04 2.09 2.38 1djsA1 GLU 323 HB3 0.07 0.05 -0.10 -0.04 1.99 1.97 1djsA1 GLU 323 HG2 0.05 0.06 0.06 -0.04 2.34 2.47 1djsA1 GLU 323 HG3 0.05 -0.08 0.07 -0.04 2.34 2.33 1djsA1 ILE 324 H 0.08 0.31 -0.16 -0.55 8.25 7.94 1djsA1 ILE 324 HA 0.23 0.15 0.64 -0.75 4.18 4.45 1djsA1 ILE 324 HB 0.08 -0.06 -0.04 -0.04 1.89 1.83 1djsA1 ILE 324 HG12 -0.02 0.00 -0.12 -0.04 1.49 1.32 1djsA1 ILE 324 HG13 0.12 0.01 -0.09 -0.04 1.21 1.21 1djsA1 ILE 324 HG23 0.04 0.02 -0.12 -0.04 0.93 0.83 1djsA1 ILE 324 HD13 0.17 -0.01 -0.24 -0.04 0.88 0.77 1djsA1 GLU 325 H 0.11 0.29 -0.20 -0.55 8.60 8.26 1djsA1 GLU 325 HA 0.18 0.13 0.52 -0.75 4.29 4.36 1djsA1 GLU 325 HB2 0.07 -0.00 0.09 -0.04 2.09 2.21 1djsA1 GLU 325 HB3 0.07 0.05 0.10 -0.04 1.99 2.17 1djsA1 GLU 325 HG2 0.08 -0.07 -0.23 -0.04 2.34 2.08 1djsA1 GLU 325 HG3 0.09 0.25 0.12 -0.04 2.34 2.76 1djsA1 VAL 326 H 0.04 0.29 -0.18 -0.55 8.24 7.84 1djsA1 VAL 326 HA -0.10 0.32 1.04 -0.75 4.13 4.63 1djsA1 VAL 326 HB -0.27 0.02 0.07 -0.04 2.12 1.90 1djsA1 VAL 326 HG13 -0.97 -0.04 -0.25 -0.04 0.97 -0.33 1djsA1 VAL 326 HG23 -0.06 -0.03 -0.13 -0.04 0.95 0.69 1djsA1 LEU 327 H -0.63 0.82 0.28 -0.55 8.37 8.29 1djsA1 LEU 327 HA -0.53 0.20 0.93 -0.75 4.35 4.19 1djsA1 LEU 327 HB2 -2.39 0.04 -0.05 -0.04 1.64 -0.81 1djsA1 LEU 327 HB3 -1.22 -0.08 0.11 -0.04 1.64 0.41 1djsA1 LEU 327 HG -0.35 0.01 -0.31 -0.04 1.64 0.94 1djsA1 LEU 327 HD13 -0.27 -0.00 -0.05 -0.04 0.93 0.57 1djsA1 LEU 327 HD23 -0.25 -0.02 -0.12 -0.04 0.89 0.46 1djsA1 TYR 328 H -0.15 0.22 0.06 -0.55 8.29 7.87 1djsA1 TYR 328 HA -0.18 0.23 0.99 -0.75 4.56 4.84 1djsA1 TYR 328 HB2 -0.09 -0.01 0.11 -0.04 3.06 3.02 1djsA1 TYR 328 HB3 -0.10 -0.01 -0.09 -0.04 2.98 2.74 1djsA1 TYR 328 HD2 -0.09 0.06 -0.03 -0.04 7.15 7.05 1djsA1 TYR 328 HE2 -0.05 0.00 -0.07 -0.04 6.85 6.68 1djsA1 ILE 329 H -0.06 0.61 0.16 -0.55 8.25 8.41 1djsA1 ILE 329 HA -0.02 0.22 0.98 -0.75 4.18 4.61 1djsA1 ILE 329 HB -0.08 -0.10 0.03 -0.04 1.89 1.70 1djsA1 ILE 329 HG12 -0.14 -0.00 -0.30 -0.04 1.49 1.01 1djsA1 ILE 329 HG13 -0.19 0.04 -0.17 -0.04 1.21 0.86 1djsA1 ILE 329 HG23 0.01 0.04 -0.15 -0.04 0.93 0.79 1djsA1 ILE 329 HD13 -0.02 0.04 -0.31 -0.04 0.88 0.55 1djsA1 ARG 330 H -0.01 0.18 0.05 -0.55 8.46 8.13 1djsA1 ARG 330 HA -0.04 0.07 0.76 -0.75 4.34 4.39 1djsA1 ARG 330 HB2 -0.03 0.03 0.06 -0.04 1.90 1.92 1djsA1 ARG 330 HB3 -0.04 -0.00 0.06 -0.04 1.80 1.78 1djsA1 ARG 330 HG2 -0.05 0.01 -0.15 -0.04 1.67 1.44 1djsA1 ARG 330 HG3 -0.02 0.01 -0.19 -0.04 1.67 1.43 1djsA1 ARG 330 HD2 -0.05 0.02 -0.03 -0.04 3.22 3.11 1djsA1 ARG 330 HD3 -0.07 -0.00 -0.02 -0.04 3.22 3.08 1djsA1 ASN 331 H -0.04 0.11 0.04 -0.55 8.53 8.09 1djsA1 ASN 331 HA -0.04 0.18 0.23 -0.75 4.76 4.37 1djsA1 ASN 331 HB2 -0.02 0.05 -0.36 -0.04 2.88 2.50 1djsA1 ASN 331 HB3 -0.03 -0.04 0.15 -0.04 2.79 2.84 1djsA1 ASN 331 HD21 -0.03 0.01 -0.02 -0.04 7.03 6.94 1djsA1 ASN 331 HD22 -0.03 -0.06 -0.18 -0.04 7.74 7.43 1djsA1 VAL 332 H -0.06 0.80 -0.07 -0.55 8.24 8.35 1djsA1 VAL 332 HA -0.04 0.01 0.20 -0.75 4.13 3.54 1djsA1 VAL 332 HB -0.08 0.00 -0.10 -0.04 2.12 1.91 1djsA1 VAL 332 HG13 -0.09 -0.02 -0.34 -0.04 0.97 0.49 1djsA1 VAL 332 HG23 -0.05 0.02 -0.24 -0.04 0.95 0.64 1djsA1 THR 333 H -0.04 0.14 0.18 -0.55 8.28 8.02 1djsA1 THR 333 HA -0.12 0.12 0.78 -0.75 4.39 4.42 1djsA1 THR 333 HB -0.01 0.05 0.15 -0.04 4.32 4.47 1djsA1 THR 333 HG23 0.05 -0.05 -0.01 -0.04 1.22 1.17 1djsA1 PHE 334 H 0.03 0.17 0.15 -0.55 8.34 8.14 1djsA1 PHE 334 HA 0.02 0.11 0.36 -0.75 4.62 4.35 1djsA1 PHE 334 HB2 0.01 -0.04 0.12 -0.04 3.15 3.20 1djsA1 PHE 334 HB3 0.02 0.07 0.02 -0.04 3.06 3.13 1djsA1 PHE 334 HD2 0.02 0.02 0.03 -0.04 7.28 7.31 1djsA1 PHE 334 HE2 0.02 0.05 -0.10 -0.04 7.38 7.31 1djsA1 PHE 334 HZ 0.02 -0.05 -0.11 -0.04 7.32 7.14 1djsA1 GLU 335 H 0.11 0.01 -0.14 -0.55 8.60 8.04 1djsA1 GLU 335 HA 0.05 0.11 0.41 -0.75 4.29 4.10 1djsA1 GLU 335 HB2 0.02 0.04 0.09 -0.04 2.09 2.20 1djsA1 GLU 335 HB3 0.05 -0.06 0.11 -0.04 1.99 2.05 1djsA1 GLU 335 HG2 0.03 -0.14 -0.03 -0.04 2.34 2.15 1djsA1 GLU 335 HG3 0.01 0.07 -0.15 -0.04 2.34 2.24 1djsA1 ASP 336 H 0.02 -0.04 -0.34 -0.55 8.40 7.50 1djsA1 ASP 336 HA 0.04 0.05 0.28 -0.75 4.63 4.25 1djsA1 ASP 336 HB2 0.01 0.15 0.02 -0.04 2.71 2.84 1djsA1 ASP 336 HB3 0.08 0.01 -0.03 -0.04 2.70 2.71 1djsA1 ALA 337 H 0.02 0.31 -0.48 -0.55 8.40 7.70 1djsA1 ALA 337 HA -0.11 0.01 0.50 -0.75 4.34 3.99 1djsA1 ALA 337 HB3 0.03 -0.03 0.16 -0.04 1.41 1.53 1djsA1 GLY 338 H -1.08 0.27 0.37 -0.55 8.43 7.45 1djsA1 GLY 338 HA2 -1.94 -0.04 0.38 -0.51 4.01 1.90 1djsA1 GLY 338 HA3 -0.60 0.31 0.95 -0.51 4.01 4.16 1djsA1 GLU 339 H -0.33 0.21 0.25 -0.55 8.60 8.19 1djsA1 GLU 339 HA -0.00 0.23 0.92 -0.75 4.29 4.68 1djsA1 GLU 339 HB2 0.37 -0.04 0.14 -0.04 2.09 2.52 1djsA1 GLU 339 HB3 0.13 -0.06 0.21 -0.04 1.99 2.23 1djsA1 GLU 339 HG2 0.15 0.03 -0.26 -0.04 2.34 2.21 1djsA1 GLU 339 HG3 0.27 0.03 -0.04 -0.04 2.34 2.56 1djsA1 TYR 340 H 0.06 0.77 0.49 -0.55 8.29 9.05 1djsA1 TYR 340 HA -0.05 0.25 1.00 -0.75 4.56 5.01 1djsA1 TYR 340 HB2 -0.78 -0.02 0.10 -0.04 3.06 2.33 1djsA1 TYR 340 HB3 -0.29 -0.02 -0.01 -0.04 2.98 2.62 1djsA1 TYR 340 HD2 -0.29 0.02 -0.08 -0.04 7.15 6.76 1djsA1 TYR 340 HE2 -0.14 0.03 -0.11 -0.04 6.85 6.58 1djsA1 THR 341 H 0.20 0.64 0.38 -0.55 8.28 8.95 1djsA1 THR 341 HA 0.14 0.36 1.16 -0.75 4.39 5.30 1djsA1 THR 341 HB 0.06 -0.08 -0.02 -0.04 4.32 4.24 1djsA1 THR 341 HG23 0.15 -0.01 -0.34 -0.04 1.22 0.98 1djsA1 CYS 342 H -0.10 0.50 0.33 -0.55 8.50 8.68 1djsA1 CYS 342 HA -0.87 0.20 0.90 -0.75 4.58 4.05 1djsA1 CYS 342 HB2 -1.58 0.02 0.01 -0.04 2.97 1.37 1djsA1 CYS 342 HB3 -0.40 0.00 0.23 -0.04 2.97 2.76 1djsA1 LEU 343 H -0.31 0.78 0.39 -0.55 8.37 8.68 1djsA1 LEU 343 HA -0.07 0.21 1.01 -0.75 4.35 4.75 1djsA1 LEU 343 HB2 -0.14 0.02 0.00 -0.04 1.64 1.48 1djsA1 LEU 343 HB3 -0.15 -0.06 0.08 -0.04 1.64 1.47 1djsA1 LEU 343 HG -0.28 -0.03 -0.10 -0.04 1.64 1.18 1djsA1 LEU 343 HD13 -0.15 -0.01 -0.11 -0.04 0.93 0.61 1djsA1 LEU 343 HD23 -0.17 0.02 -0.09 -0.04 0.89 0.61 1djsA1 ALA 344 H -0.06 0.70 0.35 -0.55 8.40 8.85 1djsA1 ALA 344 HA -0.12 0.27 0.99 -0.75 4.34 4.72 1djsA1 ALA 344 HB3 -0.11 -0.01 -0.07 -0.04 1.41 1.18 1djsA1 GLY 345 H -0.03 0.49 0.33 -0.55 8.43 8.67 1djsA1 GLY 345 HA2 -0.00 0.25 1.15 -0.51 4.01 4.91 1djsA1 GLY 345 HA3 0.00 -0.00 0.39 -0.51 4.01 3.89 1djsA1 ASN 346 H 0.01 0.57 0.33 -0.55 8.53 8.89 1djsA1 ASN 346 HA 0.01 0.30 0.70 -0.75 4.76 5.02 1djsA1 ASN 346 HB2 0.00 -0.07 -0.01 -0.04 2.88 2.75 1djsA1 ASN 346 HB3 -0.00 0.10 -0.17 -0.04 2.79 2.68 1djsA1 ASN 346 HD21 0.04 0.61 0.20 -0.04 7.03 7.84 1djsA1 ASN 346 HD22 0.01 0.01 -0.04 -0.04 7.74 7.68 1djsA1 SER 347 H -0.00 0.17 0.10 -0.55 8.46 8.18 1djsA1 SER 347 HA -0.00 0.15 0.36 -0.75 4.49 4.25 1djsA1 SER 347 HB2 -0.01 0.04 0.10 -0.04 3.95 4.04 1djsA1 SER 347 HB3 -0.01 0.03 0.08 -0.04 3.93 3.99 1djsA1 ILE 348 H 0.01 -0.02 -0.36 -0.55 8.25 7.33 1djsA1 ILE 348 HA -0.00 0.21 0.78 -0.75 4.18 4.42 1djsA1 ILE 348 HB 0.02 0.06 -0.30 -0.04 1.89 1.62 1djsA1 ILE 348 HG12 -0.03 0.00 -0.23 -0.04 1.49 1.19 1djsA1 ILE 348 HG13 -0.01 0.08 -0.11 -0.04 1.21 1.12 1djsA1 ILE 348 HG23 0.01 0.02 -0.25 -0.04 0.93 0.67 1djsA1 ILE 348 HD13 -0.01 -0.05 -0.13 -0.04 0.88 0.65 1djsA1 GLY 349 H 0.01 0.14 0.01 -0.55 8.43 8.05 1djsA1 GLY 349 HA2 0.01 0.08 0.31 -0.51 4.01 3.91 1djsA1 GLY 349 HA3 0.03 0.10 0.48 -0.51 4.01 4.10 1djsA1 ILE 350 H 0.03 0.19 0.23 -0.55 8.25 8.15 1djsA1 ILE 350 HA 0.02 0.33 1.34 -0.75 4.18 5.12 1djsA1 ILE 350 HB 0.00 0.07 0.03 -0.04 1.89 1.95 1djsA1 ILE 350 HG12 0.01 -0.03 0.06 -0.04 1.49 1.49 1djsA1 ILE 350 HG13 0.10 0.00 0.06 -0.04 1.21 1.33 1djsA1 ILE 350 HG23 -0.02 -0.03 -0.06 -0.04 0.93 0.78 1djsA1 ILE 350 HD13 -0.07 -0.00 -0.11 -0.04 0.88 0.66 1djsA1 SER 351 H 0.04 0.67 0.44 -0.55 8.46 9.06 1djsA1 SER 351 HA 0.13 0.14 0.98 -0.75 4.49 4.99 1djsA1 SER 351 HB2 -0.05 -0.07 -0.04 -0.04 3.95 3.74 1djsA1 SER 351 HB3 -0.03 -0.04 0.11 -0.04 3.93 3.93 1djsA1 PHE 352 H -0.01 0.25 0.24 -0.55 8.34 8.27 1djsA1 PHE 352 HA -0.11 0.35 0.80 -0.75 4.62 4.90 1djsA1 PHE 352 HB2 -0.04 0.03 0.02 -0.04 3.15 3.13 1djsA1 PHE 352 HB3 -0.07 0.01 0.02 -0.04 3.06 2.98 1djsA1 PHE 352 HD2 -0.02 -0.04 -0.25 -0.04 7.28 6.94 1djsA1 PHE 352 HE2 -0.02 0.01 -0.07 -0.04 7.38 7.26 1djsA1 PHE 352 HZ -0.02 -0.01 -0.05 -0.04 7.32 7.20 1djsA1 HIS 353 H 0.11 0.44 0.35 -0.55 8.41 8.76 1djsA1 HIS 353 HA -0.05 0.09 0.85 -0.75 4.63 4.76 1djsA1 HIS 353 HB2 -0.02 -0.01 0.25 -0.04 3.26 3.45 1djsA1 HIS 353 HB3 0.02 0.11 -0.02 -0.04 3.20 3.27 1djsA1 HIS 353 HD2 -0.09 0.22 0.04 -0.04 6.97 7.10 1djsA1 HIS 353 HE1 -0.01 0.06 -0.41 -0.04 7.75 7.34 1djsA1 SER 354 H 0.07 0.14 0.17 -0.55 8.46 8.29 1djsA1 SER 354 HA 0.15 0.37 1.29 -0.75 4.49 5.55 1djsA1 SER 354 HB2 0.11 -0.05 0.02 -0.04 3.95 3.99 1djsA1 SER 354 HB3 0.17 0.01 -0.01 -0.04 3.93 4.06 1djsA1 ALA 355 H 0.14 0.68 0.39 -0.55 8.40 9.07 1djsA1 ALA 355 HA 0.21 0.07 0.69 -0.75 4.34 4.55 1djsA1 ALA 355 HB3 0.17 0.05 -0.29 -0.04 1.41 1.30 1djsA1 TRP 356 H 0.36 0.11 0.19 -0.55 7.97 8.09 1djsA1 TRP 356 HA 0.13 0.27 1.08 -0.75 4.62 5.35 1djsA1 TRP 356 HB2 0.08 -0.01 0.00 -0.04 3.23 3.26 1djsA1 TRP 356 HB3 0.09 -0.04 0.10 -0.04 3.23 3.34 1djsA1 TRP 356 HD1 0.09 -0.07 -0.42 -0.04 7.22 6.79 1djsA1 TRP 356 HE1 0.08 -0.03 -0.04 -0.04 10.20 10.16 1djsA1 TRP 356 HE3 0.06 -0.00 -0.10 -0.04 7.59 7.51 1djsA1 TRP 356 HZ2 0.05 0.01 0.01 -0.04 7.44 7.47 1djsA1 TRP 356 HZ3 0.02 0.01 0.02 -0.04 7.13 7.14 1djsA1 TRP 356 HH2 0.00 0.04 0.01 -0.04 7.19 7.21 1djsA1 LEU 357 H -0.60 0.72 0.34 -0.55 8.37 8.29 1djsA1 LEU 357 HA 0.16 0.19 1.02 -0.75 4.35 4.96 1djsA1 LEU 357 HB2 0.15 -0.00 0.00 -0.04 1.64 1.75 1djsA1 LEU 357 HB3 -0.00 0.08 0.26 -0.04 1.64 1.94 1djsA1 LEU 357 HG -0.01 -0.11 -0.43 -0.04 1.64 1.05 1djsA1 LEU 357 HD13 0.01 0.01 -0.24 -0.04 0.93 0.67 1djsA1 LEU 357 HD23 0.03 0.13 -0.23 -0.04 0.89 0.78 1djsA1 THR 358 H 0.17 0.75 0.36 -0.55 8.28 9.01 1djsA1 THR 358 HA 0.33 0.12 0.96 -0.75 4.39 5.04 1djsA1 THR 358 HB 0.17 -0.04 0.26 -0.04 4.32 4.67 1djsA1 THR 358 HG23 0.18 -0.01 -0.15 -0.04 1.22 1.20 1djsA1 VAL 359 H 0.15 0.20 0.15 -0.55 8.24 8.19 1djsA1 VAL 359 HA -0.01 0.24 0.87 -0.75 4.13 4.47 1djsA1 VAL 359 HB 0.09 -0.04 0.06 -0.04 2.12 2.19 1djsA1 VAL 359 HG13 -0.43 -0.01 -0.38 -0.04 0.97 0.11 1djsA1 VAL 359 HG23 -0.03 0.05 -0.21 -0.04 0.95 0.72 1djsA1 LEU 360 H -0.02 0.73 0.35 -0.55 8.37 8.87 1djsA1 LEU 360 HA 0.16 0.19 0.96 -0.75 4.35 4.90 1djsA1 LEU 360 HB2 0.03 -0.04 -0.05 -0.04 1.64 1.53 1djsA1 LEU 360 HB3 0.07 0.05 0.11 -0.04 1.64 1.83 1djsA1 LEU 360 HG 0.07 -0.01 -0.29 -0.04 1.64 1.36 1djsA1 LEU 360 HD13 0.04 -0.02 -0.11 -0.04 0.93 0.80 1djsA1 LEU 360 HD23 0.09 0.02 -0.09 -0.04 0.89 0.87 1djsA1 PRO 361 HA 0.09 0.10 0.70 -0.51 4.44 4.81 1djsA1 PRO 361 HB2 0.12 0.04 0.03 -0.04 2.28 2.43 1djsA1 PRO 361 HB3 0.31 0.03 0.09 -0.04 2.02 2.41 1djsA1 PRO 361 HG2 0.10 0.04 0.04 -0.04 2.03 2.16 1djsA1 PRO 361 HG3 0.17 0.06 0.07 -0.04 2.03 2.29 1djsA1 PRO 361 HD2 0.09 0.10 0.20 -0.04 3.68 4.03 1djsA1 PRO 361 HD3 0.17 0.17 0.26 -0.04 3.65 4.21 1djsA1 ALA 362 H 0.05 0.30 0.09 -0.55 8.40 8.30 1djsA1 ALA 362 HA 0.03 0.04 0.15 -0.75 4.34 3.81 1djsA1 ALA 362 HB3 0.02 0.03 0.17 -0.04 1.41 1.58