============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 14 rings ring int. center anis. iso. PHE 7 1.000 132.531 73.397 129.806 -99.200 -91.000 PHE 11 1.000 128.390 70.552 132.794 -99.200 -91.000 TYR 36 0.840 120.530 71.059 125.354 -99.200 -91.000 PHE 44 1.000 130.279 68.335 127.145 -99.200 -91.000 TRP 64 1.040 121.461 75.559 132.852 -99.200 -91.000 TRP6 64 1.020 122.184 74.205 134.636 -99.200 -91.000 PHE 81 1.000 119.465 78.416 136.017 -99.200 -91.000 PHE 96 1.000 112.137 43.301 149.757 -99.200 -91.000 TYR 107 0.840 108.720 33.669 142.877 -99.200 -91.000 PHE 108 1.000 118.813 35.556 141.943 -99.200 -91.000 TYR 127 0.840 107.051 43.151 149.697 -99.200 -91.000 TRP 135 1.040 115.014 40.906 146.597 -99.200 -91.000 TRP6 135 1.020 115.545 38.833 145.597 -99.200 -91.000 PHE 136 1.000 113.853 38.136 140.851 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3d1nM1 ASN 143 HA 0.00 0.05 0.10 -0.75 4.76 4.16 3d1nM1 ASN 143 HB2 0.01 0.04 0.04 -0.04 2.88 2.92 3d1nM1 ASN 143 HB3 0.01 -0.00 0.07 -0.04 2.79 2.82 3d1nM1 ASN 143 HD21 0.01 0.01 -0.01 -0.04 7.03 7.00 3d1nM1 ASN 143 HD22 0.01 0.06 0.01 -0.04 7.74 7.78 3d1nM1 GLU 145 HA 0.01 0.01 0.29 -0.75 4.29 3.85 3d1nM1 GLU 145 HB2 0.02 -0.12 -0.05 -0.04 2.09 1.90 3d1nM1 GLU 145 HB3 0.02 0.04 -0.01 -0.04 1.99 2.00 3d1nM1 GLU 145 HG2 0.01 0.04 0.03 -0.04 2.34 2.38 3d1nM1 GLU 145 HG3 0.01 0.02 0.10 -0.04 2.34 2.42 3d1nM1 GLU 146 H 0.02 0.14 -0.37 -0.55 8.60 7.84 3d1nM1 GLU 146 HA 0.05 0.02 0.42 -0.75 4.29 4.03 3d1nM1 GLU 146 HB2 0.02 0.10 0.15 -0.04 2.09 2.32 3d1nM1 GLU 146 HB3 0.03 0.01 0.12 -0.04 1.99 2.11 3d1nM1 GLU 146 HG2 0.03 -0.03 0.05 -0.04 2.34 2.35 3d1nM1 GLU 146 HG3 0.01 0.02 0.04 -0.04 2.34 2.37 3d1nM1 ILE 147 H 0.03 0.46 0.12 -0.55 8.25 8.31 3d1nM1 ILE 147 HA 0.16 0.02 0.32 -0.75 4.18 3.93 3d1nM1 ILE 147 HB 0.01 0.01 -0.07 -0.04 1.89 1.80 3d1nM1 ILE 147 HG12 0.02 0.16 0.07 -0.04 1.49 1.69 3d1nM1 ILE 147 HG13 -0.01 -0.03 -0.08 -0.04 1.21 1.05 3d1nM1 ILE 147 HG23 0.04 0.00 -0.02 -0.04 0.93 0.91 3d1nM1 ILE 147 HD13 0.01 -0.02 0.00 -0.04 0.88 0.83 3d1nM1 ARG 148 H 0.01 0.18 -0.19 -0.55 8.46 7.91 3d1nM1 ARG 148 HA -0.03 0.05 0.43 -0.75 4.34 4.03 3d1nM1 ARG 148 HB2 -0.01 -0.01 0.08 -0.04 1.90 1.92 3d1nM1 ARG 148 HB3 0.01 0.13 0.08 -0.04 1.80 1.99 3d1nM1 ARG 148 HG2 0.01 0.01 -0.22 -0.04 1.67 1.42 3d1nM1 ARG 148 HG3 -0.01 -0.00 0.04 -0.04 1.67 1.66 3d1nM1 ARG 148 HD2 0.00 0.01 0.02 -0.04 3.22 3.21 3d1nM1 ARG 148 HD3 -0.00 -0.02 -0.01 -0.04 3.22 3.15 3d1nM1 GLU 149 H 0.06 0.56 -0.36 -0.55 8.60 8.32 3d1nM1 GLU 149 HA 0.05 -0.00 0.52 -0.75 4.29 4.10 3d1nM1 GLU 149 HB2 0.05 -0.03 0.10 -0.04 2.09 2.17 3d1nM1 GLU 149 HB3 0.09 0.30 0.21 -0.04 1.99 2.55 3d1nM1 GLU 149 HG2 0.07 -0.02 -0.02 -0.04 2.34 2.32 3d1nM1 GLU 149 HG3 0.09 -0.04 -0.19 -0.04 2.34 2.15 3d1nM1 PHE 150 H 0.24 0.37 0.04 -0.55 8.34 8.43 3d1nM1 PHE 150 HA 0.11 0.02 0.53 -0.75 4.62 4.53 3d1nM1 PHE 150 HB2 0.10 -0.00 0.08 -0.04 3.15 3.28 3d1nM1 PHE 150 HB3 0.11 0.06 0.19 -0.04 3.06 3.38 3d1nM1 PHE 150 HD2 0.24 0.02 -0.08 -0.04 7.28 7.43 3d1nM1 PHE 150 HE2 0.04 -0.00 -0.05 -0.04 7.38 7.33 3d1nM1 PHE 150 HZ 0.22 -0.04 -0.15 -0.04 7.32 7.32 3d1nM1 ALA 151 H 0.14 0.73 -0.02 -0.55 8.40 8.71 3d1nM1 ALA 151 HA 0.12 -0.04 0.43 -0.75 4.34 4.10 3d1nM1 ALA 151 HB3 -0.12 0.07 0.10 -0.04 1.41 1.41 3d1nM1 LYS 152 H 0.02 0.38 -0.21 -0.55 8.42 8.05 3d1nM1 LYS 152 HA 0.02 0.04 0.37 -0.75 4.32 4.00 3d1nM1 LYS 152 HB2 0.02 0.13 0.20 -0.04 1.87 2.17 3d1nM1 LYS 152 HB3 0.01 -0.05 0.00 -0.04 1.79 1.71 3d1nM1 LYS 152 HG2 0.01 -0.03 0.06 -0.04 1.46 1.46 3d1nM1 LYS 152 HG3 0.01 -0.05 0.06 -0.04 1.46 1.43 3d1nM1 LYS 152 HD2 0.00 -0.12 -0.00 -0.04 1.69 1.53 3d1nM1 LYS 152 HD3 0.01 0.62 0.24 -0.04 1.68 2.50 3d1nM1 LYS 152 HE2 -0.00 -0.06 0.02 -0.04 2.99 2.91 3d1nM1 LYS 152 HE3 -0.00 -0.05 0.02 -0.04 2.99 2.91 3d1nM1 ASN 153 H -0.01 0.46 -0.11 -0.55 8.53 8.32 3d1nM1 ASN 153 HA -0.02 -0.00 0.46 -0.75 4.76 4.44 3d1nM1 ASN 153 HB2 -0.04 0.11 0.19 -0.04 2.88 3.09 3d1nM1 ASN 153 HB3 -0.02 -0.05 0.03 -0.04 2.79 2.72 3d1nM1 ASN 153 HD21 0.05 -0.07 0.02 -0.04 7.03 6.99 3d1nM1 ASN 153 HD22 0.09 -0.01 -0.00 -0.04 7.74 7.77 3d1nM1 PHE 154 H -0.16 0.78 -0.11 -0.55 8.34 8.29 3d1nM1 PHE 154 HA -0.21 -0.02 0.34 -0.75 4.62 3.97 3d1nM1 PHE 154 HB2 -0.93 0.05 0.08 -0.04 3.15 2.31 3d1nM1 PHE 154 HB3 -0.17 0.13 0.16 -0.04 3.06 3.14 3d1nM1 PHE 154 HD2 -0.03 0.02 -0.19 -0.04 7.28 7.04 3d1nM1 PHE 154 HE2 0.08 -0.00 -0.08 -0.04 7.38 7.33 3d1nM1 PHE 154 HZ -0.07 0.03 -0.07 -0.04 7.32 7.17 3d1nM1 LYS 155 H 0.11 0.58 -0.21 -0.55 8.42 8.34 3d1nM1 LYS 155 HA 0.06 -0.01 0.44 -0.75 4.32 4.05 3d1nM1 LYS 155 HB2 0.14 0.02 0.12 -0.04 1.87 2.11 3d1nM1 LYS 155 HB3 0.05 0.16 0.15 -0.04 1.79 2.11 3d1nM1 LYS 155 HG2 0.03 -0.02 -0.14 -0.04 1.46 1.28 3d1nM1 LYS 155 HG3 0.07 -0.07 0.05 -0.04 1.46 1.47 3d1nM1 LYS 155 HD2 0.06 0.05 -0.02 -0.04 1.69 1.74 3d1nM1 LYS 155 HD3 0.03 0.01 -0.03 -0.04 1.68 1.65 3d1nM1 LYS 155 HE2 0.03 -0.03 -0.02 -0.04 2.99 2.93 3d1nM1 LYS 155 HE3 0.05 -0.04 -0.02 -0.04 2.99 2.94 3d1nM1 ILE 156 H -0.02 0.47 -0.10 -0.55 8.25 8.05 3d1nM1 ILE 156 HA -0.02 0.00 0.48 -0.75 4.18 3.88 3d1nM1 ILE 156 HB -0.03 0.12 0.21 -0.04 1.89 2.14 3d1nM1 ILE 156 HG12 -0.01 -0.06 0.04 -0.04 1.49 1.42 3d1nM1 ILE 156 HG13 -0.00 0.21 0.12 -0.04 1.21 1.50 3d1nM1 ILE 156 HG23 -0.02 -0.02 -0.10 -0.04 0.93 0.75 3d1nM1 ILE 156 HD13 -0.00 -0.03 -0.05 -0.04 0.88 0.75 3d1nM1 ARG 157 H -0.11 0.73 -0.05 -0.55 8.46 8.48 3d1nM1 ARG 157 HA -0.07 0.01 0.29 -0.75 4.34 3.82 3d1nM1 ARG 157 HB2 -0.22 0.08 0.09 -0.04 1.90 1.81 3d1nM1 ARG 157 HB3 -0.11 -0.02 -0.01 -0.04 1.80 1.62 3d1nM1 ARG 157 HG2 -0.04 -0.04 -0.01 -0.04 1.67 1.53 3d1nM1 ARG 157 HG3 -0.06 0.11 0.06 -0.04 1.67 1.73 3d1nM1 ARG 157 HD2 -0.01 -0.06 -0.11 -0.04 3.22 2.99 3d1nM1 ARG 157 HD3 -0.08 -0.01 -0.18 -0.04 3.22 2.91 3d1nM1 ARG 158 H -0.27 0.56 -0.22 -0.55 8.46 7.98 3d1nM1 ARG 158 HA -0.12 0.02 0.40 -0.75 4.34 3.89 3d1nM1 ARG 158 HB2 -0.45 0.25 0.17 -0.04 1.90 1.83 3d1nM1 ARG 158 HB3 -0.09 0.02 0.13 -0.04 1.80 1.82 3d1nM1 ARG 158 HG2 -0.04 -0.02 -0.03 -0.04 1.67 1.54 3d1nM1 ARG 158 HG3 -0.11 -0.05 -0.06 -0.04 1.67 1.41 3d1nM1 ARG 158 HD2 0.00 0.26 -0.22 -0.04 3.22 3.22 3d1nM1 ARG 158 HD3 0.03 -0.10 -0.46 -0.04 3.22 2.66 3d1nM1 LEU 159 H -0.05 0.66 -0.00 -0.55 8.37 8.43 3d1nM1 LEU 159 HA -0.01 0.01 0.45 -0.75 4.35 4.04 3d1nM1 LEU 159 HB2 -0.02 0.11 0.17 -0.04 1.64 1.86 3d1nM1 LEU 159 HB3 -0.01 -0.07 0.06 -0.04 1.64 1.58 3d1nM1 LEU 159 HG -0.00 0.04 0.14 -0.04 1.64 1.77 3d1nM1 LEU 159 HD13 0.01 -0.01 -0.04 -0.04 0.93 0.84 3d1nM1 LEU 159 HD23 0.01 -0.02 0.01 -0.04 0.89 0.85 3d1nM1 SER 160 H -0.04 0.67 -0.24 -0.55 8.46 8.30 3d1nM1 SER 160 HA -0.01 -0.00 0.43 -0.75 4.49 4.15 3d1nM1 SER 160 HB2 -0.03 0.08 0.05 -0.04 3.95 4.00 3d1nM1 SER 160 HB3 -0.02 -0.08 0.09 -0.04 3.93 3.87 3d1nM1 LEU 161 H -0.02 0.40 -0.43 -0.55 8.37 7.77 3d1nM1 LEU 161 HA -0.01 0.13 0.85 -0.75 4.35 4.56 3d1nM1 LEU 161 HB2 0.01 0.06 0.09 -0.04 1.64 1.75 3d1nM1 LEU 161 HB3 0.01 -0.06 0.13 -0.04 1.64 1.68 3d1nM1 LEU 161 HG -0.03 0.11 -0.06 -0.04 1.64 1.61 3d1nM1 LEU 161 HD13 -0.03 -0.03 -0.08 -0.04 0.93 0.74 3d1nM1 LEU 161 HD23 -0.03 -0.01 -0.03 -0.04 0.89 0.78 3d1nM1 GLY 162 H -0.00 0.44 -0.29 -0.55 8.43 8.02 3d1nM1 GLY 162 HA2 0.01 0.02 0.31 -0.51 4.01 3.84 3d1nM1 GLY 162 HA3 0.01 0.01 0.41 -0.51 4.01 3.94 3d1nM1 LEU 163 H 0.02 0.42 -0.08 -0.55 8.37 8.17 3d1nM1 LEU 163 HA 0.04 0.15 0.82 -0.75 4.35 4.60 3d1nM1 LEU 163 HB2 0.06 -0.00 0.01 -0.04 1.64 1.67 3d1nM1 LEU 163 HB3 0.08 -0.01 -0.08 -0.04 1.64 1.59 3d1nM1 LEU 163 HG 0.07 0.06 -0.26 -0.04 1.64 1.47 3d1nM1 LEU 163 HD13 0.27 -0.00 -0.06 -0.04 0.93 1.09 3d1nM1 LEU 163 HD23 0.08 0.03 -0.13 -0.04 0.89 0.82 3d1nM1 THR 164 H 0.02 0.16 0.12 -0.55 8.28 8.03 3d1nM1 THR 164 HA 0.02 0.19 0.73 -0.75 4.39 4.57 3d1nM1 THR 164 HB 0.01 -0.11 0.12 -0.04 4.32 4.30 3d1nM1 THR 164 HG23 0.01 0.06 0.01 -0.04 1.22 1.26 3d1nM1 GLN 165 H 0.02 0.19 0.12 -0.55 8.47 8.26 3d1nM1 GLN 165 HA 0.03 0.15 0.46 -0.75 4.36 4.24 3d1nM1 GLN 165 HB2 0.02 -0.08 0.17 -0.04 2.15 2.21 3d1nM1 GLN 165 HB3 0.02 0.01 0.05 -0.04 2.02 2.06 3d1nM1 GLN 165 HG2 0.08 0.05 -0.04 -0.04 2.40 2.44 3d1nM1 GLN 165 HG3 0.05 0.05 0.07 -0.04 2.39 2.52 3d1nM1 GLN 165 HE21 0.05 -0.00 0.01 -0.04 6.97 6.99 3d1nM1 GLN 165 HE22 0.08 0.08 -0.07 -0.04 7.69 7.73 3d1nM1 THR 166 H 0.00 0.10 -0.09 -0.55 8.28 7.74 3d1nM1 THR 166 HA -0.02 -0.04 0.29 -0.75 4.39 3.88 3d1nM1 THR 166 HB -0.00 -0.07 0.11 -0.04 4.32 4.32 3d1nM1 THR 166 HG23 0.01 -0.00 0.05 -0.04 1.22 1.24 3d1nM1 GLN 167 H -0.01 0.00 -0.44 -0.55 8.47 7.48 3d1nM1 GLN 167 HA -0.02 0.10 0.36 -0.75 4.36 4.05 3d1nM1 GLN 167 HB2 0.01 0.08 0.09 -0.04 2.15 2.29 3d1nM1 GLN 167 HB3 0.03 0.12 -0.09 -0.04 2.02 2.03 3d1nM1 GLN 167 HG2 0.01 0.11 0.01 -0.04 2.40 2.49 3d1nM1 GLN 167 HG3 0.01 -0.17 0.04 -0.04 2.39 2.22 3d1nM1 GLN 167 HE21 0.03 0.08 0.01 -0.04 6.97 7.05 3d1nM1 GLN 167 HE22 0.02 0.05 -0.01 -0.04 7.69 7.71 3d1nM1 VAL 168 H -0.06 0.40 -0.15 -0.55 8.24 7.88 3d1nM1 VAL 168 HA -0.43 0.08 0.37 -0.75 4.13 3.40 3d1nM1 VAL 168 HB -0.11 0.03 0.17 -0.04 2.12 2.17 3d1nM1 VAL 168 HG13 -0.46 -0.01 -0.19 -0.04 0.97 0.27 3d1nM1 VAL 168 HG23 0.01 0.03 -0.08 -0.04 0.95 0.87 3d1nM1 GLY 169 H -0.13 0.38 -0.17 -0.55 8.43 7.96 3d1nM1 GLY 169 HA2 -0.18 -0.03 0.24 -0.51 4.01 3.53 3d1nM1 GLY 169 HA3 -0.07 -0.11 0.11 -0.51 4.01 3.43 3d1nM1 GLN 170 H -0.07 0.34 -0.02 -0.55 8.47 8.17 3d1nM1 GLN 170 HA -0.04 -0.09 0.42 -0.75 4.36 3.91 3d1nM1 GLN 170 HB2 -0.03 -0.18 0.13 -0.04 2.15 2.03 3d1nM1 GLN 170 HB3 -0.05 0.08 0.16 -0.04 2.02 2.17 3d1nM1 GLN 170 HG2 -0.02 -0.04 -0.01 -0.04 2.40 2.29 3d1nM1 GLN 170 HG3 -0.01 -0.11 -0.02 -0.04 2.39 2.21 3d1nM1 GLN 170 HE21 -0.01 0.38 -0.20 -0.04 6.97 7.10 3d1nM1 GLN 170 HE22 -0.01 -0.14 -0.16 -0.04 7.69 7.34 3d1nM1 ALA 171 H -0.16 0.30 -0.56 -0.55 8.40 7.42 3d1nM1 ALA 171 HA -0.06 0.11 0.22 -0.75 4.34 3.85 3d1nM1 ALA 171 HB3 -0.09 -0.01 0.14 -0.04 1.41 1.41 3d1nM1 THR 173 HA 0.18 -0.04 0.32 -0.75 4.39 4.10 3d1nM1 THR 173 HB 0.07 -0.21 0.24 -0.04 4.32 4.38 3d1nM1 THR 173 HG23 0.05 0.04 0.07 -0.04 1.22 1.34 3d1nM1 ALA 174 H 0.07 -0.02 0.16 -0.55 8.40 8.06 3d1nM1 ALA 174 HA 0.02 0.34 0.35 -0.75 4.34 4.30 3d1nM1 ALA 174 HB3 0.06 -0.01 0.14 -0.04 1.41 1.55 3d1nM1 THR 175 H 0.04 -0.10 -0.05 -0.55 8.28 7.62 3d1nM1 THR 175 HA 0.02 0.24 0.66 -0.75 4.39 4.56 3d1nM1 THR 175 HB 0.02 -0.02 -0.04 -0.04 4.32 4.25 3d1nM1 THR 175 HG23 0.02 0.03 0.04 -0.04 1.22 1.27 3d1nM1 GLU 176 H 0.02 0.15 -0.05 -0.55 8.60 8.18 3d1nM1 GLU 176 HA 0.00 0.05 0.51 -0.75 4.29 4.10 3d1nM1 GLU 176 HB2 0.00 -0.04 0.10 -0.04 2.09 2.11 3d1nM1 GLU 176 HB3 0.00 0.15 -0.02 -0.04 1.99 2.08 3d1nM1 GLU 176 HG2 0.01 -0.09 -0.42 -0.04 2.34 1.80 3d1nM1 GLU 176 HG3 0.01 0.03 0.02 -0.04 2.34 2.36 3d1nM1 GLY 177 H 0.00 0.16 -0.19 -0.55 8.43 7.86 3d1nM1 GLY 177 HA2 -0.04 -0.18 0.34 -0.51 4.01 3.63 3d1nM1 GLY 177 HA3 -0.01 0.22 0.81 -0.51 4.01 4.52 3d1nM1 PRO 178 HA -0.09 -0.01 0.41 -0.51 4.44 4.24 3d1nM1 PRO 178 HB2 -0.55 0.17 -0.05 -0.04 2.28 1.81 3d1nM1 PRO 178 HB3 -0.20 -0.02 0.13 -0.04 2.02 1.89 3d1nM1 PRO 178 HG2 0.02 0.07 0.06 -0.04 2.03 2.14 3d1nM1 PRO 178 HG3 -0.03 0.00 0.05 -0.04 2.03 2.01 3d1nM1 PRO 178 HD2 0.18 0.11 0.33 -0.04 3.68 4.26 3d1nM1 PRO 178 HD3 0.05 0.15 0.02 -0.04 3.65 3.83 3d1nM1 ALA 179 H -0.19 0.08 0.14 -0.55 8.40 7.88 3d1nM1 ALA 179 HA -0.06 0.21 0.73 -0.75 4.34 4.47 3d1nM1 ALA 179 HB3 -0.09 -0.01 0.03 -0.04 1.41 1.30 3d1nM1 TYR 180 H 0.04 0.38 0.06 -0.55 8.29 8.22 3d1nM1 TYR 180 HA -0.08 0.01 0.65 -0.75 4.56 4.39 3d1nM1 TYR 180 HB2 -0.15 0.37 0.16 -0.04 3.06 3.41 3d1nM1 TYR 180 HB3 -0.15 -0.09 0.01 -0.04 2.98 2.71 3d1nM1 TYR 180 HD2 -0.11 0.03 -0.10 -0.04 7.15 6.92 3d1nM1 TYR 180 HE2 -0.07 -0.01 -0.06 -0.04 6.85 6.66 3d1nM1 SER 181 H -0.02 0.09 0.03 -0.55 8.46 8.01 3d1nM1 SER 181 HA -0.01 0.32 0.72 -0.75 4.49 4.76 3d1nM1 SER 181 HB2 -0.01 0.03 0.12 -0.04 3.95 4.04 3d1nM1 SER 181 HB3 -0.03 0.11 0.00 -0.04 3.93 3.97 3d1nM1 GLN 182 H -0.01 0.24 0.15 -0.55 8.47 8.31 3d1nM1 GLN 182 HA -0.00 0.12 0.26 -0.75 4.36 3.99 3d1nM1 GLN 182 HB2 -0.00 0.06 0.10 -0.04 2.15 2.27 3d1nM1 GLN 182 HB3 0.00 -0.00 0.13 -0.04 2.02 2.11 3d1nM1 GLN 182 HG2 0.01 -0.05 -0.02 -0.04 2.40 2.30 3d1nM1 GLN 182 HG3 0.01 -0.02 0.02 -0.04 2.39 2.36 3d1nM1 GLN 182 HE21 0.02 0.07 -0.10 -0.04 6.97 6.91 3d1nM1 GLN 182 HE22 0.02 -0.03 -0.11 -0.04 7.69 7.53 3d1nM1 SER 183 H 0.00 0.10 -0.14 -0.55 8.46 7.88 3d1nM1 SER 183 HA 0.02 0.09 0.31 -0.75 4.49 4.15 3d1nM1 SER 183 HB2 0.00 -0.02 0.08 -0.04 3.95 3.97 3d1nM1 SER 183 HB3 0.00 0.05 -0.09 -0.04 3.93 3.85 3d1nM1 ALA 184 H 0.01 0.07 -0.52 -0.55 8.40 7.41 3d1nM1 ALA 184 HA 0.03 0.08 0.38 -0.75 4.34 4.07 3d1nM1 ALA 184 HB3 0.01 0.06 0.06 -0.04 1.41 1.50 3d1nM1 ILE 185 H 0.02 0.45 -0.10 -0.55 8.25 8.07 3d1nM1 ILE 185 HA 0.00 0.04 0.31 -0.75 4.18 3.78 3d1nM1 ILE 185 HB 0.04 0.01 0.07 -0.04 1.89 1.97 3d1nM1 ILE 185 HG12 -0.01 0.23 0.05 -0.04 1.49 1.72 3d1nM1 ILE 185 HG13 -0.03 0.01 -0.08 -0.04 1.21 1.07 3d1nM1 ILE 185 HG23 0.10 0.00 -0.06 -0.04 0.93 0.94 3d1nM1 ILE 185 HD13 -0.11 0.01 -0.12 -0.04 0.88 0.62 3d1nM1 SER 186 H 0.04 0.57 -0.15 -0.55 8.46 8.38 3d1nM1 SER 186 HA 0.07 0.04 0.53 -0.75 4.49 4.37 3d1nM1 SER 186 HB2 0.03 -0.04 0.06 -0.04 3.95 3.97 3d1nM1 SER 186 HB3 0.03 0.07 0.10 -0.04 3.93 4.09 3d1nM1 ARG 187 H 0.05 0.60 -0.10 -0.55 8.46 8.45 3d1nM1 ARG 187 HA 0.03 -0.02 0.29 -0.75 4.34 3.89 3d1nM1 ARG 187 HB2 0.05 0.07 0.14 -0.04 1.90 2.11 3d1nM1 ARG 187 HB3 0.03 0.10 -0.07 -0.04 1.80 1.81 3d1nM1 ARG 187 HG2 0.01 -0.03 0.05 -0.04 1.67 1.66 3d1nM1 ARG 187 HG3 0.02 0.00 0.06 -0.04 1.67 1.71 3d1nM1 ARG 187 HD2 0.01 0.01 0.03 -0.04 3.22 3.23 3d1nM1 ARG 187 HD3 0.01 -0.08 -0.02 -0.04 3.22 3.09 3d1nM1 PHE 188 H 0.18 0.58 -0.30 -0.55 8.34 8.24 3d1nM1 PHE 188 HA -0.01 0.00 0.35 -0.75 4.62 4.20 3d1nM1 PHE 188 HB2 -0.04 0.01 -0.01 -0.04 3.15 3.06 3d1nM1 PHE 188 HB3 -0.08 0.05 0.13 -0.04 3.06 3.11 3d1nM1 PHE 188 HD2 -0.10 0.02 -0.15 -0.04 7.28 7.00 3d1nM1 PHE 188 HE2 -0.02 0.02 -0.05 -0.04 7.38 7.29 3d1nM1 PHE 188 HZ 0.25 -0.02 -0.07 -0.04 7.32 7.44 3d1nM1 GLU 189 H 0.23 0.63 0.05 -0.55 8.60 8.96 3d1nM1 GLU 189 HA 0.11 -0.00 0.36 -0.75 4.29 4.01 3d1nM1 GLU 189 HB2 0.11 0.07 0.17 -0.04 2.09 2.41 3d1nM1 GLU 189 HB3 0.11 -0.04 -0.00 -0.04 1.99 2.03 3d1nM1 GLU 189 HG2 0.36 -0.02 0.04 -0.04 2.34 2.68 3d1nM1 GLU 189 HG3 0.23 0.14 0.12 -0.04 2.34 2.80 3d1nM1 LYS 190 H 0.02 0.52 -0.38 -0.55 8.42 8.04 3d1nM1 LYS 190 HA -0.01 0.09 0.53 -0.75 4.32 4.18 3d1nM1 LYS 190 HB2 0.01 0.06 0.02 -0.04 1.87 1.92 3d1nM1 LYS 190 HB3 -0.00 -0.05 0.11 -0.04 1.79 1.81 3d1nM1 LYS 190 HG2 0.03 -0.04 -0.09 -0.04 1.46 1.32 3d1nM1 LYS 190 HG3 0.02 -0.05 -0.02 -0.04 1.46 1.36 3d1nM1 LYS 190 HD2 0.01 0.03 0.02 -0.04 1.69 1.70 3d1nM1 LYS 190 HD3 0.02 -0.02 -0.04 -0.04 1.68 1.60 3d1nM1 LYS 190 HE2 0.01 -0.01 -0.00 -0.04 2.99 2.94 3d1nM1 LYS 190 HE3 0.01 -0.03 -0.02 -0.04 2.99 2.91 3d1nM1 LEU 191 H -0.13 0.58 -0.70 -0.55 8.37 7.58 3d1nM1 LEU 191 HA -0.21 0.05 0.34 -0.75 4.35 3.77 3d1nM1 LEU 191 HB2 -0.07 0.07 -0.48 -0.04 1.64 1.12 3d1nM1 LEU 191 HB3 -0.08 -0.08 0.19 -0.04 1.64 1.63 3d1nM1 LEU 191 HG -0.20 0.15 -0.03 -0.04 1.64 1.52 3d1nM1 LEU 191 HD13 -0.08 -0.04 0.02 -0.04 0.93 0.80 3d1nM1 LEU 191 HD23 -0.24 -0.02 0.02 -0.04 0.89 0.60 3d1nM1 ASP 192 H -0.03 0.25 -0.46 -0.55 8.40 7.61 3d1nM1 ASP 192 HA -0.02 0.09 0.63 -0.75 4.63 4.58 3d1nM1 ASP 192 HB2 -0.01 0.03 0.05 -0.04 2.71 2.74 3d1nM1 ASP 192 HB3 -0.00 -0.04 0.16 -0.04 2.70 2.77 3d1nM1 ILE 193 H -0.05 0.48 -0.57 -0.55 8.25 7.56 3d1nM1 ILE 193 HA -0.00 0.13 0.41 -0.75 4.18 3.97 3d1nM1 ILE 193 HB 0.03 -0.17 0.08 -0.04 1.89 1.79 3d1nM1 ILE 193 HG12 -0.08 0.04 -0.20 -0.04 1.49 1.21 3d1nM1 ILE 193 HG13 -0.02 0.07 -0.44 -0.04 1.21 0.78 3d1nM1 ILE 193 HG23 0.05 0.04 -0.46 -0.04 0.93 0.52 3d1nM1 ILE 193 HD13 0.16 -0.06 -0.25 -0.04 0.88 0.69 3d1nM1 THR 194 H 0.01 0.09 0.09 -0.55 8.28 7.93 3d1nM1 THR 194 HA -0.01 0.22 0.58 -0.75 4.39 4.43 3d1nM1 THR 194 HB 0.01 -0.00 0.17 -0.04 4.32 4.46 3d1nM1 THR 194 HG23 0.01 -0.08 -0.10 -0.04 1.22 1.01 3d1nM1 PRO 195 HA -0.01 0.12 0.45 -0.51 4.44 4.49 3d1nM1 PRO 195 HB2 -0.00 0.01 0.08 -0.04 2.28 2.32 3d1nM1 PRO 195 HB3 -0.00 0.10 0.11 -0.04 2.02 2.18 3d1nM1 PRO 195 HG2 -0.00 0.06 0.13 -0.04 2.03 2.17 3d1nM1 PRO 195 HG3 -0.01 0.12 0.13 -0.04 2.03 2.23 3d1nM1 PRO 195 HD2 -0.00 0.03 0.26 -0.04 3.68 3.93 3d1nM1 PRO 195 HD3 -0.01 0.26 0.29 -0.04 3.65 4.15 3d1nM1 LYS 196 H 0.00 0.14 -0.11 -0.55 8.42 7.90 3d1nM1 LYS 196 HA 0.01 0.13 0.41 -0.75 4.32 4.11 3d1nM1 SER 197 H 0.02 0.03 -0.22 -0.55 8.46 7.75 3d1nM1 SER 197 HA 0.03 0.10 0.46 -0.75 4.49 4.33 3d1nM1 SER 197 HB2 0.04 0.05 -0.01 -0.04 3.95 4.00 3d1nM1 SER 197 HB3 0.02 0.03 0.07 -0.04 3.93 4.01 3d1nM1 ALA 198 H 0.04 0.62 -0.28 -0.55 8.40 8.24 3d1nM1 ALA 198 HA 0.25 0.02 0.49 -0.75 4.34 4.35 3d1nM1 ALA 198 HB3 0.00 0.02 0.02 -0.04 1.41 1.41 3d1nM1 GLN 199 H 0.04 0.64 -0.06 -0.55 8.47 8.54 3d1nM1 GLN 199 HA 0.03 0.01 0.49 -0.75 4.36 4.13 3d1nM1 GLN 199 HB2 0.02 0.11 0.20 -0.04 2.15 2.44 3d1nM1 GLN 199 HB3 0.01 -0.03 0.01 -0.04 2.02 1.97 3d1nM1 GLN 199 HG2 0.00 -0.03 0.07 -0.04 2.40 2.40 3d1nM1 GLN 199 HG3 0.01 0.00 0.07 -0.04 2.39 2.43 3d1nM1 GLN 199 HE21 0.00 -0.01 0.01 -0.04 6.97 6.93 3d1nM1 GLN 199 HE22 0.00 0.05 0.03 -0.04 7.69 7.74 3d1nM1 LYS 200 H 0.04 0.30 -0.30 -0.55 8.42 7.91 3d1nM1 LYS 200 HA 0.01 0.08 0.52 -0.75 4.32 4.18 3d1nM1 LEU 201 H 0.07 0.25 -0.43 -0.55 8.37 7.71 3d1nM1 LEU 201 HA 0.01 0.08 0.60 -0.75 4.35 4.28 3d1nM1 LEU 201 HB2 0.17 0.14 0.23 -0.04 1.64 2.13 3d1nM1 LEU 201 HB3 -0.22 -0.06 -0.10 -0.04 1.64 1.22 3d1nM1 LEU 201 HG 0.06 0.02 -0.03 -0.04 1.64 1.66 3d1nM1 LEU 201 HD13 0.07 -0.03 -0.09 -0.04 0.93 0.84 3d1nM1 LEU 201 HD23 0.04 -0.01 -0.01 -0.04 0.89 0.87 3d1nM1 LYS 202 H 0.08 0.69 0.09 -0.55 8.42 8.73 3d1nM1 LYS 202 HA -0.14 -0.05 0.34 -0.75 4.32 3.71 3d1nM1 LYS 202 HB2 0.03 0.15 0.16 -0.04 1.87 2.17 3d1nM1 LYS 202 HB3 -0.11 0.11 0.10 -0.04 1.79 1.85 3d1nM1 LYS 202 HG2 -0.80 -0.06 0.03 -0.04 1.46 0.59 3d1nM1 LYS 202 HG3 -0.15 -0.05 -0.00 -0.04 1.46 1.22 3d1nM1 LYS 202 HD2 -0.21 0.06 -0.11 -0.04 1.69 1.39 3d1nM1 LYS 202 HD3 -0.56 -0.06 -0.24 -0.04 1.68 0.78 3d1nM1 LYS 202 HE2 -0.38 -0.03 -0.06 -0.04 2.99 2.49 3d1nM1 LYS 202 HE3 -0.13 -0.01 -0.06 -0.04 2.99 2.76 3d1nM1 PRO 203 HA -0.09 0.02 0.37 -0.51 4.44 4.23 3d1nM1 PRO 203 HB2 -0.02 0.06 -0.05 -0.04 2.28 2.24 3d1nM1 PRO 203 HB3 -0.03 -0.01 0.04 -0.04 2.02 1.99 3d1nM1 PRO 203 HG2 -0.02 0.08 0.03 -0.04 2.03 2.07 3d1nM1 PRO 203 HG3 -0.05 -0.02 0.03 -0.04 2.03 1.95 3d1nM1 PRO 203 HD2 -0.03 0.18 -0.62 -0.04 3.68 3.16 3d1nM1 PRO 203 HD3 -0.05 0.19 -0.00 -0.04 3.65 3.74 3d1nM1 VAL 204 H -0.04 0.36 -0.15 -0.55 8.24 7.87 3d1nM1 VAL 204 HA 0.02 0.06 0.52 -0.75 4.13 3.98 3d1nM1 VAL 204 HB 0.01 -0.01 0.10 -0.04 2.12 2.18 3d1nM1 VAL 204 HG13 -0.01 0.02 0.13 -0.04 0.97 1.06 3d1nM1 VAL 204 HG23 -0.14 0.00 -0.09 -0.04 0.95 0.68 3d1nM1 LEU 205 H -0.10 0.51 -0.06 -0.55 8.37 8.17 3d1nM1 LEU 205 HA 0.08 0.07 0.48 -0.75 4.35 4.23 3d1nM1 LEU 205 HB2 -0.01 0.07 0.07 -0.04 1.64 1.72 3d1nM1 LEU 205 HB3 -0.06 -0.03 -0.04 -0.04 1.64 1.46 3d1nM1 LEU 205 HG -0.39 0.09 -0.05 -0.04 1.64 1.26 3d1nM1 LEU 205 HD13 -1.40 -0.02 -0.12 -0.04 0.93 -0.65 3d1nM1 LEU 205 HD23 -0.39 -0.00 -0.07 -0.04 0.89 0.38 3d1nM1 GLU 206 H 0.06 0.68 -0.04 -0.55 8.60 8.75 3d1nM1 GLU 206 HA 0.44 -0.05 0.34 -0.75 4.29 4.26 3d1nM1 GLU 206 HB2 -0.30 0.06 0.12 -0.04 2.09 1.93 3d1nM1 GLU 206 HB3 -0.04 0.10 0.16 -0.04 1.99 2.17 3d1nM1 GLU 206 HG2 0.06 0.01 -0.20 -0.04 2.34 2.17 3d1nM1 GLU 206 HG3 0.16 -0.05 0.02 -0.04 2.34 2.42 3d1nM1 LYS 207 H 0.09 0.58 -0.21 -0.55 8.42 8.33 3d1nM1 LYS 207 HA 0.07 -0.02 0.50 -0.75 4.32 4.12 3d1nM1 TRP 208 H 0.34 0.50 -0.17 -0.55 7.97 8.10 3d1nM1 TRP 208 HA 0.17 0.01 0.30 -0.75 4.62 4.34 3d1nM1 TRP 208 HB2 0.01 0.06 0.13 -0.04 3.23 3.39 3d1nM1 TRP 208 HB3 0.08 0.02 0.17 -0.04 3.23 3.46 3d1nM1 TRP 208 HD1 0.04 -0.01 -0.00 -0.04 7.22 7.21 3d1nM1 TRP 208 HE1 -0.56 0.17 -0.00 -0.04 10.20 9.76 3d1nM1 TRP 208 HE3 0.12 0.00 -0.28 -0.04 7.59 7.39 3d1nM1 TRP 208 HZ2 -0.40 0.08 -0.03 -0.04 7.44 7.06 3d1nM1 TRP 208 HZ3 -0.03 -0.05 -0.08 -0.04 7.13 6.93 3d1nM1 TRP 208 HH2 -0.06 -0.02 -0.05 -0.04 7.19 7.02 3d1nM1 LEU 209 H 0.42 0.64 -0.08 -0.55 8.37 8.80 3d1nM1 LEU 209 HA 0.05 0.04 0.41 -0.75 4.35 4.10 3d1nM1 LEU 209 HB2 0.42 0.05 0.02 -0.04 1.64 2.09 3d1nM1 LEU 209 HB3 0.23 0.05 0.04 -0.04 1.64 1.91 3d1nM1 LEU 209 HG 0.02 -0.02 -0.16 -0.04 1.64 1.44 3d1nM1 LEU 209 HD13 -0.04 -0.01 -0.04 -0.04 0.93 0.79 3d1nM1 LEU 209 HD23 -0.17 -0.01 -0.04 -0.04 0.89 0.62 3d1nM1 ASN 210 H 0.07 0.48 -0.13 -0.55 8.53 8.41 3d1nM1 ASN 210 HA -0.03 -0.01 0.41 -0.75 4.76 4.38 3d1nM1 ASN 210 HB2 -0.01 0.15 0.16 -0.04 2.88 3.13 3d1nM1 ASN 210 HB3 -0.03 -0.06 0.03 -0.04 2.79 2.69 3d1nM1 ASN 210 HD21 0.06 -0.07 -0.01 -0.04 7.03 6.96 3d1nM1 ASN 210 HD22 0.02 -0.03 0.02 -0.04 7.74 7.71 3d1nM1 GLU 211 H -0.15 0.47 -0.24 -0.55 8.60 8.13 3d1nM1 GLU 211 HA -0.31 -0.04 0.33 -0.75 4.29 3.52 3d1nM1 GLU 211 HB2 -0.21 0.20 0.18 -0.04 2.09 2.21 3d1nM1 GLU 211 HB3 -0.72 0.10 0.02 -0.04 1.99 1.36 3d1nM1 GLU 211 HG2 -0.26 -0.08 0.05 -0.04 2.34 2.00 3d1nM1 GLU 211 HG3 -0.17 0.00 0.01 -0.04 2.34 2.14 3d1nM1 ALA 212 H -0.44 0.49 -0.18 -0.55 8.40 7.72 3d1nM1 ALA 212 HA -0.26 0.02 0.38 -0.75 4.34 3.74 3d1nM1 ALA 212 HB3 -0.62 0.03 0.12 -0.04 1.41 0.90 3d1nM1 GLU 213 H -0.18 0.63 -0.12 -0.55 8.60 8.39 3d1nM1 GLU 213 HA -0.09 0.01 0.38 -0.75 4.29 3.84 3d1nM1 GLU 213 HB2 -0.08 0.11 0.15 -0.04 2.09 2.24 3d1nM1 GLU 213 HB3 -0.06 -0.07 0.01 -0.04 1.99 1.83 3d1nM1 GLU 213 HG2 -0.05 -0.02 0.00 -0.04 2.34 2.23 3d1nM1 GLU 213 HG3 -0.08 0.01 -0.01 -0.04 2.34 2.23 3d1nM1 LEU 214 H -0.17 0.55 -0.17 -0.55 8.37 8.04 3d1nM1 LEU 214 HA -0.10 -0.02 0.48 -0.75 4.35 3.96 3d1nM1 LEU 214 HB2 -0.23 0.24 0.20 -0.04 1.64 1.81 3d1nM1 LEU 214 HB3 -0.16 -0.05 -0.07 -0.04 1.64 1.32 3d1nM1 LEU 214 HG -0.11 0.11 0.02 -0.04 1.64 1.61 3d1nM1 LEU 214 HD13 -0.11 -0.02 -0.02 -0.04 0.93 0.73 3d1nM1 LEU 214 HD23 -0.07 -0.03 0.01 -0.04 0.89 0.75 3d1nM1 ARG 215 H -0.27 0.63 -0.05 -0.55 8.46 8.21 3d1nM1 ARG 215 HA -0.13 -0.03 0.37 -0.75 4.34 3.79 3d1nM1 ARG 215 HB2 -0.28 0.17 0.20 -0.04 1.90 1.95 3d1nM1 ARG 215 HB3 -0.05 -0.05 -0.19 -0.04 1.80 1.47 3d1nM1 ARG 215 HG2 -0.04 0.05 -0.06 -0.04 1.67 1.58 3d1nM1 ARG 215 HG3 -0.09 -0.06 -0.21 -0.04 1.67 1.27 3d1nM1 ARG 215 HD2 -0.80 0.10 -0.01 -0.04 3.22 2.47 3d1nM1 ARG 215 HD3 -0.33 -0.03 -0.03 -0.04 3.22 2.79 3d1nM1 ASN 216 H -0.09 0.67 -0.07 -0.55 8.53 8.50 3d1nM1 ASN 216 HA -0.02 0.08 0.35 -0.75 4.76 4.42 3d1nM1 ASN 216 HB2 -0.03 0.04 0.12 -0.04 2.88 2.97 3d1nM1 ASN 216 HB3 -0.05 0.09 0.12 -0.04 2.79 2.91 3d1nM1 ASN 216 HD21 -0.02 -0.04 -0.05 -0.04 7.03 6.88 3d1nM1 ASN 216 HD22 -0.03 0.03 -0.11 -0.04 7.74 7.59 3d1nM1 GLN 217 H -0.06 0.60 -0.23 -0.55 8.47 8.23 3d1nM1 GLN 217 HA -0.03 -0.03 0.42 -0.75 4.36 3.95 3d1nM1 GLN 217 HB2 -0.05 -0.02 0.12 -0.04 2.15 2.16 3d1nM1 GLN 217 HB3 -0.06 0.13 0.22 -0.04 2.02 2.27 3d1nM1 GLN 217 HG2 -0.03 -0.00 -0.04 -0.04 2.40 2.28 3d1nM1 GLN 217 HG3 -0.03 -0.08 0.04 -0.04 2.39 2.28 3d1nM1 GLN 217 HE21 -0.03 -0.05 -0.02 -0.04 6.97 6.83 3d1nM1 GLN 217 HE22 -0.03 -0.03 -0.01 -0.04 7.69 7.58 3d1nM1 GLU 218 H -0.06 0.47 -0.32 -0.55 8.60 8.15 3d1nM1 GLU 218 HA -0.03 -0.01 0.65 -0.75 4.29 4.14 3d1nM1 GLU 218 HB2 -0.05 0.15 0.15 -0.04 2.09 2.30 3d1nM1 GLU 218 HB3 -0.04 -0.14 0.09 -0.04 1.99 1.86 3d1nM1 GLU 218 HG2 -0.05 -0.11 0.01 -0.04 2.34 2.15 3d1nM1 GLU 218 HG3 -0.07 0.46 0.09 -0.04 2.34 2.77 3d1nM1 GLY 219 H -0.03 0.45 -0.13 -0.55 8.43 8.17 3d1nM1 GLY 219 HA2 -0.01 0.03 0.41 -0.51 4.01 3.92 3d1nM1 GLY 219 HA3 -0.01 -0.03 0.46 -0.51 4.01 3.92 3d1nM1 GLN 220 H -0.00 0.14 0.19 -0.55 8.47 8.25 3d1nM1 GLN 220 HA 0.00 0.14 0.42 -0.75 4.36 4.16 3d1nM1 GLN 220 HB2 0.00 -0.02 0.20 -0.04 2.15 2.29 3d1nM1 GLN 220 HB3 0.01 -0.00 0.03 -0.04 2.02 2.01 3d1nM1 GLN 220 HG2 0.00 0.05 0.08 -0.04 2.40 2.48 3d1nM1 GLN 220 HG3 0.00 -0.02 0.03 -0.04 2.39 2.36 3d1nM1 GLN 220 HE21 0.02 0.05 0.05 -0.04 6.97 7.04 3d1nM1 GLN 220 HE22 0.01 0.03 0.07 -0.04 7.69 7.76 3d1nM1 GLN 221 H 0.00 0.01 -0.07 -0.55 8.47 7.87 3d1nM1 GLN 221 HA 0.02 0.17 0.50 -0.75 4.36 4.29 3d1nM1 GLN 221 HB2 0.01 -0.04 0.03 -0.04 2.15 2.11 3d1nM1 GLN 221 HB3 0.01 0.06 0.04 -0.04 2.02 2.09 3d1nM1 GLN 221 HG2 0.01 0.06 -0.03 -0.04 2.40 2.40 3d1nM1 GLN 221 HG3 0.01 -0.10 0.03 -0.04 2.39 2.29 3d1nM1 GLN 221 HE21 0.01 -0.02 -0.01 -0.04 6.97 6.90 3d1nM1 GLN 221 HE22 0.01 0.05 -0.00 -0.04 7.69 7.71 3d1nM1 ASN 222 H 0.00 -0.07 -0.40 -0.55 8.53 7.52 3d1nM1 ASN 222 HA 0.01 0.01 0.49 -0.75 4.76 4.51 3d1nM1 ASN 222 HB2 -0.02 0.45 0.09 -0.04 2.88 3.36 3d1nM1 ASN 222 HB3 -0.03 -0.07 0.01 -0.04 2.79 2.66 3d1nM1 ASN 222 HD21 -0.02 -0.02 -0.07 -0.04 7.03 6.88 3d1nM1 ASN 222 HD22 -0.03 -0.00 -0.02 -0.04 7.74 7.64 3d1nM1 LEU 223 H 0.01 0.54 -0.30 -0.55 8.37 8.07 3d1nM1 LEU 223 HA 0.08 -0.04 0.25 -0.75 4.35 3.89 3d1nM1 LEU 223 HB2 0.00 -0.05 -0.01 -0.04 1.64 1.55 3d1nM1 LEU 223 HB3 0.03 0.24 0.16 -0.04 1.64 2.02 3d1nM1 LEU 223 HG 0.01 -0.03 0.07 -0.04 1.64 1.65 3d1nM1 LEU 223 HD13 0.05 -0.00 0.04 -0.04 0.93 0.98 3d1nM1 LEU 223 HD23 0.09 0.00 0.12 -0.04 0.89 1.06 3d1nM1 GLU 225 HA 0.05 -0.15 0.34 -0.75 4.29 3.78 3d1nM1 GLU 225 HB2 0.05 0.18 0.27 -0.04 2.09 2.55 3d1nM1 GLU 225 HB3 0.07 -0.02 -0.02 -0.04 1.99 1.98 3d1nM1 GLU 225 HG2 0.03 -0.07 0.02 -0.04 2.34 2.27 3d1nM1 GLU 225 HG3 0.04 -0.05 0.01 -0.04 2.34 2.30 3d1nM1 PHE 226 H 0.19 0.55 -0.88 -0.55 8.34 7.66 3d1nM1 PHE 226 HA 0.01 -0.07 0.39 -0.75 4.62 4.20 3d1nM1 PHE 226 HB2 -0.07 -0.06 0.07 -0.04 3.15 3.05 3d1nM1 PHE 226 HB3 -0.06 0.22 0.21 -0.04 3.06 3.40 3d1nM1 PHE 226 HD2 -0.18 -0.01 0.05 -0.04 7.28 7.09 3d1nM1 PHE 226 HE2 -0.78 -0.02 0.00 -0.04 7.38 6.54 3d1nM1 PHE 226 HZ -0.82 -0.04 0.01 -0.04 7.32 6.43 3d1nM1 VAL 227 H 0.08 0.55 0.24 -0.55 8.24 8.56 3d1nM1 VAL 227 HA -0.08 0.03 0.46 -0.75 4.13 3.80 3d1nM1 VAL 227 HB 0.05 -0.00 -0.02 -0.04 2.12 2.11 3d1nM1 VAL 227 HG13 0.04 0.03 -0.18 -0.04 0.97 0.81 3d1nM1 VAL 227 HG23 0.16 0.01 0.02 -0.04 0.95 1.09 3d1nM1 GLY 228 H 0.04 0.07 -0.26 -0.55 8.43 7.73 3d1nM1 GLY 228 HA2 0.03 -0.04 0.26 -0.51 4.01 3.75 3d1nM1 GLY 228 HA3 0.02 0.06 0.31 -0.51 4.01 3.89 3d1nM1 GLY 229 H 0.01 0.06 0.17 -0.55 8.43 8.13 3d1nM1 GLY 229 HA2 0.01 -0.00 0.30 -0.51 4.01 3.80 3d1nM1 GLY 229 HA3 0.00 0.14 0.26 -0.51 4.01 3.90 3d1nM1 GLU 230 H 0.01 0.01 0.03 -0.55 8.60 8.10 3d1nM1 GLU 230 HA 0.01 0.02 0.29 -0.75 4.29 3.85 3d1nM1 PRO 231 HA 0.01 0.01 0.46 -0.51 4.44 4.41 3d1nM1 PRO 231 HB2 0.02 -0.02 -0.11 -0.04 2.28 2.12 3d1nM1 PRO 231 HB3 0.02 0.01 0.03 -0.04 2.02 2.03 3d1nM1 PRO 231 HG2 0.02 -0.01 -0.09 -0.04 2.03 1.91 3d1nM1 PRO 231 HG3 0.02 0.43 -0.13 -0.04 2.03 2.31 3d1nM1 PRO 231 HD2 0.02 0.02 -0.03 -0.04 3.68 3.65 3d1nM1 PRO 231 HD3 0.02 -0.09 -0.65 -0.04 3.65 2.89 3d1nM1 SER 232 H 0.01 0.03 -0.14 -0.55 8.46 7.82 3d1nM1 SER 232 HA 0.01 0.05 0.37 -0.75 4.49 4.16 3d1nM1 SER 232 HB2 0.01 0.04 0.04 -0.04 3.95 4.00 3d1nM1 SER 232 HB3 0.01 0.04 0.17 -0.04 3.93 4.11 3d1nM1 LYS 233 H 0.01 0.08 0.10 -0.55 8.42 8.05 3d1nM1 LYS 233 HA 0.01 0.05 0.16 -0.75 4.32 3.79 3d1nM1 LYS 234 H 0.01 0.05 0.14 -0.55 8.42 8.06 3d1nM1 LYS 234 HA 0.01 0.13 0.71 -0.75 4.32 4.41 3d1nM1 ARG 235 H 0.01 0.09 0.11 -0.55 8.46 8.11 3d1nM1 ARG 235 HA 0.01 0.05 0.39 -0.75 4.34 4.03 3d1nM1 ARG 235 HB2 0.01 -0.01 0.09 -0.04 1.90 1.94 3d1nM1 ARG 235 HB3 0.01 0.01 0.10 -0.04 1.80 1.88 3d1nM1 ARG 235 HG2 0.01 -0.07 0.00 -0.04 1.67 1.56 3d1nM1 ARG 235 HG3 0.01 0.19 -0.34 -0.04 1.67 1.49 3d1nM1 ARG 235 HD2 0.01 0.00 0.01 -0.04 3.22 3.20 3d1nM1 ARG 235 HD3 0.00 -0.03 -0.02 -0.04 3.22 3.14 3d1nM1 LYS 236 H 0.01 0.05 0.11 -0.55 8.42 8.04 3d1nM1 LYS 236 HA 0.01 0.05 0.47 -0.75 4.32 4.09 3d1nM1 LYS 236 HB2 0.02 -0.04 0.05 -0.04 1.87 1.85 3d1nM1 LYS 236 HB3 0.01 0.09 -0.01 -0.04 1.79 1.84 3d1nM1 LYS 236 HG2 0.01 0.03 0.03 -0.04 1.46 1.49 3d1nM1 LYS 236 HG3 0.02 -0.00 0.06 -0.04 1.46 1.49 3d1nM1 LYS 236 HD2 0.03 -0.01 0.00 -0.04 1.69 1.67 3d1nM1 LYS 236 HD3 0.03 -0.02 -0.00 -0.04 1.68 1.65 3d1nM1 LYS 236 HE2 0.02 0.03 0.01 -0.04 2.99 3.01 3d1nM1 LYS 236 HE3 0.04 -0.09 -0.01 -0.04 2.99 2.89 3d1nM1 ARG 237 H 0.00 0.08 0.11 -0.55 8.46 8.10 3d1nM1 ARG 237 HA -0.00 0.02 0.54 -0.75 4.34 4.14 3d1nM1 ARG 237 HB2 -0.01 -0.08 0.08 -0.04 1.90 1.85 3d1nM1 ARG 237 HB3 -0.01 0.18 0.01 -0.04 1.80 1.94 3d1nM1 ARG 237 HG2 -0.00 0.02 0.06 -0.04 1.67 1.70 3d1nM1 ARG 237 HG3 -0.00 -0.03 0.08 -0.04 1.67 1.68 3d1nM1 ARG 237 HD2 -0.01 -0.02 0.03 -0.04 3.22 3.18 3d1nM1 ARG 237 HD3 -0.01 0.01 0.02 -0.04 3.22 3.20 3d1nM1 ARG 238 H -0.00 0.10 0.14 -0.55 8.46 8.14 3d1nM1 ARG 238 HA -0.01 -0.00 0.48 -0.75 4.34 4.06 3d1nM1 ARG 238 HB2 -0.00 -0.01 0.17 -0.04 1.90 2.01 3d1nM1 ARG 238 HB3 -0.01 -0.01 0.03 -0.04 1.80 1.77 3d1nM1 ARG 238 HG2 0.00 0.00 -0.02 -0.04 1.67 1.61 3d1nM1 ARG 238 HG3 0.00 0.02 0.06 -0.04 1.67 1.71 3d1nM1 ARG 238 HD2 0.00 0.00 0.05 -0.04 3.22 3.23 3d1nM1 ARG 238 HD3 0.00 -0.01 0.02 -0.04 3.22 3.20 3d1nM1 THR 239 H -0.07 0.04 0.15 -0.55 8.28 7.85 3d1nM1 THR 239 HA -0.10 0.21 0.78 -0.75 4.39 4.53 3d1nM1 THR 239 HB -0.15 -0.01 0.07 -0.04 4.32 4.19 3d1nM1 THR 239 HG23 -0.04 0.01 0.03 -0.04 1.22 1.18 3d1nM1 SER 240 H -0.15 0.20 0.06 -0.55 8.46 8.03 3d1nM1 SER 240 HA -0.09 0.16 0.81 -0.75 4.49 4.62 3d1nM1 SER 240 HB2 -0.04 0.01 -0.01 -0.04 3.95 3.87 3d1nM1 SER 240 HB3 -0.01 -0.02 0.07 -0.04 3.93 3.92 3d1nM1 PHE 241 H 0.01 0.19 0.07 -0.55 8.34 8.06 3d1nM1 PHE 241 HA 0.10 0.08 0.65 -0.75 4.62 4.69 3d1nM1 PHE 241 HB2 -0.02 0.01 0.06 -0.04 3.15 3.16 3d1nM1 PHE 241 HB3 -0.15 -0.01 0.00 -0.04 3.06 2.86 3d1nM1 PHE 241 HD2 -0.49 0.02 -0.04 -0.04 7.28 6.72 3d1nM1 PHE 241 HE2 -0.22 0.01 -0.10 -0.04 7.38 7.03 3d1nM1 PHE 241 HZ 0.07 0.03 -0.09 -0.04 7.32 7.29 3d1nM1 THR 242 H 0.28 0.12 0.18 -0.55 8.28 8.31 3d1nM1 THR 242 HA 0.09 0.21 0.61 -0.75 4.39 4.54 3d1nM1 THR 242 HB 0.07 0.06 0.21 -0.04 4.32 4.61 3d1nM1 THR 242 HG23 0.12 0.05 0.11 -0.04 1.22 1.46 3d1nM1 PRO 243 HA 0.03 0.14 0.55 -0.51 4.44 4.66 3d1nM1 PRO 243 HB2 0.02 0.02 0.02 -0.04 2.28 2.30 3d1nM1 PRO 243 HB3 0.02 0.08 0.08 -0.04 2.02 2.16 3d1nM1 PRO 243 HG2 0.03 0.07 0.09 -0.04 2.03 2.17 3d1nM1 PRO 243 HG3 0.04 0.11 0.07 -0.04 2.03 2.20 3d1nM1 PRO 243 HD2 0.04 0.08 0.25 -0.04 3.68 4.00 3d1nM1 PRO 243 HD3 0.05 0.24 0.21 -0.04 3.65 4.11 3d1nM1 GLN 244 H 0.03 0.16 -0.08 -0.55 8.47 8.03 3d1nM1 GLN 244 HA -0.01 0.13 0.45 -0.75 4.36 4.18 3d1nM1 GLN 244 HB2 0.03 -0.02 0.06 -0.04 2.15 2.19 3d1nM1 GLN 244 HB3 0.01 0.07 0.02 -0.04 2.02 2.07 3d1nM1 GLN 244 HG2 0.01 0.08 0.03 -0.04 2.40 2.48 3d1nM1 GLN 244 HG3 0.01 0.01 0.03 -0.04 2.39 2.40 3d1nM1 GLN 244 HE21 0.03 0.03 0.07 -0.04 6.97 7.06 3d1nM1 GLN 244 HE22 0.03 0.06 0.04 -0.04 7.69 7.78 3d1nM1 ALA 245 H 0.04 0.07 -0.24 -0.55 8.40 7.72 3d1nM1 ALA 245 HA -0.04 0.09 0.37 -0.75 4.34 4.01 3d1nM1 ALA 245 HB3 0.04 0.05 0.07 -0.04 1.41 1.54 3d1nM1 ILE 246 H -0.06 0.35 -0.38 -0.55 8.25 7.62 3d1nM1 ILE 246 HA -0.41 0.05 0.40 -0.75 4.18 3.46 3d1nM1 ILE 246 HB -0.01 0.15 0.05 -0.04 1.89 2.05 3d1nM1 ILE 246 HG12 0.06 -0.00 -0.00 -0.04 1.49 1.51 3d1nM1 ILE 246 HG13 -0.01 -0.03 0.02 -0.04 1.21 1.16 3d1nM1 ILE 246 HG23 0.00 0.05 -0.06 -0.04 0.93 0.88 3d1nM1 ILE 246 HD13 0.12 0.01 -0.03 -0.04 0.88 0.93 3d1nM1 GLU 247 H -0.07 0.44 -0.33 -0.55 8.60 8.10 3d1nM1 GLU 247 HA -0.05 0.03 0.46 -0.75 4.29 3.98 3d1nM1 GLU 247 HB2 -0.03 0.05 0.15 -0.04 2.09 2.22 3d1nM1 GLU 247 HB3 -0.05 0.24 0.28 -0.04 1.99 2.41 3d1nM1 GLU 247 HG2 -0.05 -0.02 -0.06 -0.04 2.34 2.16 3d1nM1 GLU 247 HG3 -0.06 -0.03 -0.15 -0.04 2.34 2.06 3d1nM1 ALA 248 H -0.12 0.64 -0.07 -0.55 8.40 8.31 3d1nM1 ALA 248 HA -0.23 0.01 0.38 -0.75 4.34 3.74 3d1nM1 ALA 248 HB3 -0.11 0.03 0.09 -0.04 1.41 1.38 3d1nM1 LEU 249 H -0.36 0.64 -0.14 -0.55 8.37 7.96 3d1nM1 LEU 249 HA -0.16 0.00 0.37 -0.75 4.35 3.81 3d1nM1 LEU 249 HB2 -1.25 0.04 0.14 -0.04 1.64 0.53 3d1nM1 LEU 249 HB3 -2.84 -0.00 -0.03 -0.04 1.64 -1.27 3d1nM1 LEU 249 HG -0.67 0.10 0.05 -0.04 1.64 1.07 3d1nM1 LEU 249 HD13 -2.09 -0.03 -0.10 -0.04 0.93 -1.33 3d1nM1 LEU 249 HD23 -0.64 -0.01 -0.01 -0.04 0.89 0.19 3d1nM1 ASN 250 H -0.17 0.54 -0.23 -0.55 8.53 8.12 3d1nM1 ASN 250 HA 0.25 0.01 0.40 -0.75 4.76 4.66 3d1nM1 ASN 250 HB2 0.01 0.15 0.15 -0.04 2.88 3.15 3d1nM1 ASN 250 HB3 0.08 -0.06 0.06 -0.04 2.79 2.84 3d1nM1 ASN 250 HD21 0.12 -0.08 -0.01 -0.04 7.03 7.01 3d1nM1 ASN 250 HD22 0.04 0.08 -0.01 -0.04 7.74 7.82 3d1nM1 ALA 251 H -0.11 0.29 -0.65 -0.55 8.40 7.38 3d1nM1 ALA 251 HA -0.02 0.03 0.58 -0.75 4.34 4.18 3d1nM1 ALA 251 HB3 -0.27 0.06 0.15 -0.04 1.41 1.30 3d1nM1 TYR 252 H -0.29 0.44 0.12 -0.55 8.29 8.01 3d1nM1 TYR 252 HA 0.09 -0.03 0.29 -0.75 4.56 4.15 3d1nM1 TYR 252 HB2 0.38 0.11 0.01 -0.04 3.06 3.52 3d1nM1 TYR 252 HB3 0.12 -0.06 0.08 -0.04 2.98 3.09 3d1nM1 TYR 252 HD2 0.04 -0.00 0.03 -0.04 7.15 7.17 3d1nM1 TYR 252 HE2 -0.03 -0.05 -0.09 -0.04 6.85 6.64 3d1nM1 PHE 253 H 0.45 0.48 -0.51 -0.55 8.34 8.21 3d1nM1 PHE 253 HA 0.56 0.12 0.11 -0.75 4.62 4.67 3d1nM1 PHE 253 HB2 0.33 0.08 0.01 -0.04 3.15 3.54 3d1nM1 PHE 253 HB3 0.22 0.02 0.01 -0.04 3.06 3.27 3d1nM1 PHE 253 HD2 0.35 0.01 -0.12 -0.04 7.28 7.47 3d1nM1 PHE 253 HE2 0.11 0.04 -0.02 -0.04 7.38 7.48 3d1nM1 PHE 253 HZ 0.01 -0.03 -0.13 -0.04 7.32 7.13 3d1nM1 GLU 254 H 0.27 0.45 -0.19 -0.55 8.60 8.59 3d1nM1 GLU 254 HA 0.05 0.01 0.42 -0.75 4.29 4.02 3d1nM1 GLU 254 HB2 0.10 0.13 0.15 -0.04 2.09 2.43 3d1nM1 GLU 254 HB3 0.06 -0.08 0.05 -0.04 1.99 1.97 3d1nM1 GLU 254 HG2 0.24 0.07 0.08 -0.04 2.34 2.70 3d1nM1 GLU 254 HG3 0.11 -0.06 0.06 -0.04 2.34 2.40 3d1nM1 LYS 255 H 0.10 0.27 -0.51 -0.55 8.42 7.73 3d1nM1 LYS 255 HA 0.02 0.02 0.62 -0.75 4.32 4.22 3d1nM1 LYS 255 HB2 0.10 0.06 0.20 -0.04 1.87 2.19 3d1nM1 LYS 255 HB3 0.04 -0.10 0.02 -0.04 1.79 1.72 3d1nM1 LYS 255 HG2 0.03 -0.03 -0.05 -0.04 1.46 1.36 3d1nM1 LYS 255 HG3 0.05 0.21 -0.06 -0.04 1.46 1.62 3d1nM1 LYS 255 HD2 0.07 -0.04 -0.04 -0.04 1.69 1.63 3d1nM1 LYS 255 HD3 0.04 -0.03 -0.02 -0.04 1.68 1.62 3d1nM1 LYS 255 HE2 0.01 -0.00 -0.05 -0.04 2.99 2.91 3d1nM1 LYS 255 HE3 -0.01 0.00 -0.10 -0.04 2.99 2.84 3d1nM1 ASN 256 H 0.07 0.85 0.15 -0.55 8.53 9.05 3d1nM1 ASN 256 HA -0.06 0.17 0.91 -0.75 4.76 5.03 3d1nM1 ASN 256 HB2 -0.01 -0.02 -0.07 -0.04 2.88 2.73 3d1nM1 ASN 256 HB3 -0.02 -0.00 0.14 -0.04 2.79 2.87 3d1nM1 ASN 256 HD21 -0.08 -0.03 -0.17 -0.04 7.03 6.71 3d1nM1 ASN 256 HD22 -0.06 -0.02 -0.04 -0.04 7.74 7.58 3d1nM1 PRO 257 HA -0.56 0.08 0.53 -0.51 4.44 3.98 3d1nM1 PRO 257 HB2 -0.19 -0.06 -0.04 -0.04 2.28 1.95 3d1nM1 PRO 257 HB3 -0.62 -0.02 0.09 -0.04 2.02 1.43 3d1nM1 PRO 257 HG2 -0.19 -0.06 0.02 -0.04 2.03 1.77 3d1nM1 PRO 257 HG3 -0.43 0.20 -0.00 -0.04 2.03 1.76 3d1nM1 PRO 257 HD2 -0.12 -0.02 0.16 -0.04 3.68 3.66 3d1nM1 PRO 257 HD3 -0.13 0.38 -0.37 -0.04 3.65 3.49 3d1nM1 LEU 258 H -0.10 0.02 -0.45 -0.55 8.37 7.29 3d1nM1 LEU 258 HA -0.04 0.25 0.89 -0.75 4.35 4.69 3d1nM1 LEU 258 HB2 -0.05 -0.04 -0.03 -0.04 1.64 1.49 3d1nM1 LEU 258 HB3 -0.04 -0.05 0.18 -0.04 1.64 1.68 3d1nM1 LEU 258 HG 0.01 0.18 -0.06 -0.04 1.64 1.73 3d1nM1 LEU 258 HD13 -0.01 -0.02 -0.08 -0.04 0.93 0.78 3d1nM1 LEU 258 HD23 -0.00 -0.01 -0.00 -0.04 0.89 0.83 3d1nM1 PRO 259 HA -0.15 -0.04 0.30 -0.51 4.44 4.04 3d1nM1 PRO 259 HB2 -0.39 0.02 -0.12 -0.04 2.28 1.75 3d1nM1 PRO 259 HB3 -0.30 -0.08 -0.00 -0.04 2.02 1.60 3d1nM1 PRO 259 HG2 -1.54 0.04 -0.05 -0.04 2.03 0.43 3d1nM1 PRO 259 HG3 -0.43 0.14 0.00 -0.04 2.03 1.70 3d1nM1 PRO 259 HD2 -0.46 0.11 -0.10 -0.04 3.68 3.19 3d1nM1 PRO 259 HD3 -0.27 0.20 -0.52 -0.04 3.65 3.02 3d1nM1 THR 260 H -0.10 0.00 0.17 -0.55 8.28 7.81 3d1nM1 THR 260 HA -0.05 0.27 0.66 -0.75 4.39 4.51 3d1nM1 THR 260 HB -0.04 -0.04 0.19 -0.04 4.32 4.39 3d1nM1 THR 260 HG23 -0.04 0.06 0.05 -0.04 1.22 1.25 3d1nM1 GLY 261 H -0.03 0.22 0.16 -0.55 8.43 8.23 3d1nM1 GLY 261 HA2 -0.02 0.12 0.40 -0.51 4.01 4.00 3d1nM1 GLY 261 HA3 -0.02 0.09 0.33 -0.51 4.01 3.90 3d1nM1 GLN 262 H -0.03 0.06 -0.22 -0.55 8.47 7.73 3d1nM1 GLN 262 HA -0.02 0.12 0.33 -0.75 4.36 4.04 3d1nM1 GLU 263 H -0.07 0.02 -0.10 -0.55 8.60 7.90 3d1nM1 GLU 263 HA -0.08 0.07 0.36 -0.75 4.29 3.89 3d1nM1 GLU 263 HB2 -0.15 0.11 0.02 -0.04 2.09 2.02 3d1nM1 GLU 263 HB3 -0.08 0.03 0.10 -0.04 1.99 1.99 3d1nM1 GLU 263 HG2 -0.09 -0.13 0.17 -0.04 2.34 2.25 3d1nM1 GLU 263 HG3 -0.15 0.15 0.11 -0.04 2.34 2.40 3d1nM1 ILE 264 H -0.10 0.50 -0.30 -0.55 8.25 7.81 3d1nM1 ILE 264 HA -0.10 0.07 0.46 -0.75 4.18 3.86 3d1nM1 ILE 264 HB -0.04 0.04 0.07 -0.04 1.89 1.91 3d1nM1 ILE 264 HG12 -0.01 -0.00 -0.12 -0.04 1.49 1.31 3d1nM1 ILE 264 HG13 -0.20 -0.06 -0.14 -0.04 1.21 0.77 3d1nM1 ILE 264 HG23 0.04 -0.03 -0.24 -0.04 0.93 0.65 3d1nM1 ILE 264 HD13 -0.04 -0.01 -0.31 -0.04 0.88 0.48 3d1nM1 THR 265 H -0.03 0.53 -0.09 -0.55 8.28 8.14 3d1nM1 THR 265 HA 0.00 -0.07 0.49 -0.75 4.39 4.06 3d1nM1 THR 265 HB -0.02 0.17 0.17 -0.04 4.32 4.60 3d1nM1 THR 265 HG23 0.00 -0.04 -0.06 -0.04 1.22 1.08 3d1nM1 GLU 266 H -0.05 0.42 -0.24 -0.55 8.60 8.19 3d1nM1 GLU 266 HA -0.02 -0.01 0.29 -0.75 4.29 3.80 3d1nM1 GLU 266 HB2 -0.07 -0.00 0.20 -0.04 2.09 2.17 3d1nM1 GLU 266 HB3 -0.08 -0.00 0.14 -0.04 1.99 2.01 3d1nM1 GLU 266 HG2 -0.03 -0.01 -0.01 -0.04 2.34 2.25 3d1nM1 GLU 266 HG3 -0.03 -0.04 0.02 -0.04 2.34 2.26 3d1nM1 ALA 268 HA 0.08 -0.15 0.29 -0.75 4.34 3.81 3d1nM1 ALA 268 HB3 0.05 0.04 0.07 -0.04 1.41 1.53 3d1nM1 LYS 269 H 0.01 0.61 -0.82 -0.55 8.42 7.67 3d1nM1 LYS 269 HA 0.03 -0.01 0.44 -0.75 4.32 4.03 3d1nM1 LYS 269 HB2 0.01 0.02 0.11 -0.04 1.87 1.97 3d1nM1 LYS 269 HB3 0.01 0.11 0.17 -0.04 1.79 2.04 3d1nM1 LYS 269 HG2 0.01 -0.04 0.11 -0.04 1.46 1.51 3d1nM1 LYS 269 HG3 0.01 -0.06 0.03 -0.04 1.46 1.40 3d1nM1 LYS 269 HD2 0.01 0.02 -0.25 -0.04 1.69 1.43 3d1nM1 LYS 269 HD3 0.01 -0.06 -0.02 -0.04 1.68 1.57 3d1nM1 LYS 269 HE2 0.01 0.18 0.02 -0.04 2.99 3.16 3d1nM1 LYS 269 HE3 0.01 -0.05 -0.05 -0.04 2.99 2.86 3d1nM1 GLU 270 H 0.02 0.47 0.21 -0.55 8.60 8.75 3d1nM1 GLU 270 HA 0.04 0.11 0.68 -0.75 4.29 4.36 3d1nM1 GLU 270 HB2 0.09 -0.03 -0.04 -0.04 2.09 2.07 3d1nM1 GLU 270 HB3 0.05 -0.02 0.10 -0.04 1.99 2.08 3d1nM1 GLU 270 HG2 0.01 0.44 0.15 -0.04 2.34 2.91 3d1nM1 GLU 270 HG3 0.06 -0.07 -0.07 -0.04 2.34 2.22 3d1nM1 LEU 271 H 0.09 0.14 -0.13 -0.55 8.37 7.92 3d1nM1 LEU 271 HA 0.11 0.05 0.38 -0.75 4.35 4.13 3d1nM1 LEU 271 HB2 0.22 0.05 -0.08 -0.04 1.64 1.79 3d1nM1 LEU 271 HB3 0.25 -0.08 0.07 -0.04 1.64 1.84 3d1nM1 LEU 271 HG 0.11 0.02 -0.03 -0.04 1.64 1.70 3d1nM1 LEU 271 HD13 -0.04 -0.01 -0.03 -0.04 0.93 0.81 3d1nM1 LEU 271 HD23 0.10 -0.02 -0.06 -0.04 0.89 0.86 3d1nM1 ASN 272 H 0.07 0.09 -0.93 -0.55 8.53 7.22 3d1nM1 ASN 272 HA 0.02 0.06 0.31 -0.75 4.76 4.41 3d1nM1 ASN 272 HB2 -0.01 0.10 -0.06 -0.04 2.88 2.87 3d1nM1 ASN 272 HB3 -0.06 0.06 -0.06 -0.04 2.79 2.69 3d1nM1 ASN 272 HD21 -0.07 -0.06 0.05 -0.04 7.03 6.91 3d1nM1 ASN 272 HD22 -0.08 -0.00 0.07 -0.04 7.74 7.68 3d1nM1 TYR 273 H 0.20 0.48 -0.01 -0.55 8.29 8.40 3d1nM1 TYR 273 HA 0.04 0.12 0.68 -0.75 4.56 4.65 3d1nM1 TYR 273 HB2 0.08 -0.00 -0.05 -0.04 3.06 3.05 3d1nM1 TYR 273 HB3 0.12 -0.06 -0.06 -0.04 2.98 2.94 3d1nM1 TYR 273 HD2 0.05 -0.03 -0.15 -0.04 7.15 6.98 3d1nM1 TYR 273 HE2 -0.04 -0.04 -0.02 -0.04 6.85 6.71 3d1nM1 ASP 274 H 0.15 0.12 0.09 -0.55 8.40 8.21 3d1nM1 ASP 274 HA 0.07 0.13 0.40 -0.75 4.63 4.47 3d1nM1 ASP 274 HB2 0.05 0.07 0.10 -0.04 2.71 2.88 3d1nM1 ASP 274 HB3 0.06 0.07 0.14 -0.04 2.70 2.94 3d1nM1 ARG 275 H 0.06 0.18 0.18 -0.55 8.46 8.33 3d1nM1 ARG 275 HA 0.09 0.18 0.15 -0.75 4.34 4.00 3d1nM1 ARG 275 HB2 0.04 0.07 -0.05 -0.04 1.90 1.92 3d1nM1 ARG 275 HB3 0.04 0.09 0.13 -0.04 1.80 2.03 3d1nM1 ARG 275 HG2 0.04 -0.09 0.07 -0.04 1.67 1.65 3d1nM1 ARG 275 HG3 0.05 -0.00 -0.24 -0.04 1.67 1.43 3d1nM1 ARG 275 HD2 0.02 0.05 0.02 -0.04 3.22 3.27 3d1nM1 ARG 275 HD3 0.02 -0.00 -0.01 -0.04 3.22 3.19 3d1nM1 GLU 276 H 0.07 0.09 -0.18 -0.55 8.60 8.03 3d1nM1 GLU 276 HA 0.07 0.07 0.47 -0.75 4.29 4.15 3d1nM1 GLU 276 HB2 0.05 0.03 0.09 -0.04 2.09 2.22 3d1nM1 GLU 276 HB3 0.07 -0.03 0.04 -0.04 1.99 2.03 3d1nM1 GLU 276 HG2 0.05 0.04 -0.03 -0.04 2.34 2.36 3d1nM1 GLU 276 HG3 0.07 0.01 -0.26 -0.04 2.34 2.12 3d1nM1 VAL 277 H 0.12 0.19 -0.19 -0.55 8.24 7.81 3d1nM1 VAL 277 HA 0.16 0.02 0.42 -0.75 4.13 3.97 3d1nM1 VAL 277 HB 0.20 0.28 0.10 -0.04 2.12 2.66 3d1nM1 VAL 277 HG13 0.30 -0.00 -0.19 -0.04 0.97 1.04 3d1nM1 VAL 277 HG23 0.12 -0.02 0.04 -0.04 0.95 1.05 3d1nM1 VAL 278 H 0.16 0.29 -0.29 -0.55 8.24 7.85 3d1nM1 VAL 278 HA 0.14 0.01 0.39 -0.75 4.13 3.92 3d1nM1 VAL 278 HB 0.12 0.11 0.06 -0.04 2.12 2.37 3d1nM1 VAL 278 HG13 0.16 0.02 -0.02 -0.04 0.97 1.09 3d1nM1 VAL 278 HG23 0.09 0.03 -0.10 -0.04 0.95 0.93 3d1nM1 ARG 279 H 0.15 0.59 -0.11 -0.55 8.46 8.54 3d1nM1 ARG 279 HA 0.22 0.06 0.40 -0.75 4.34 4.26 3d1nM1 ARG 279 HB2 0.09 0.03 0.09 -0.04 1.90 2.08 3d1nM1 ARG 279 HB3 0.11 0.02 0.16 -0.04 1.80 2.05 3d1nM1 ARG 279 HG2 0.11 -0.04 -0.14 -0.04 1.67 1.56 3d1nM1 ARG 279 HG3 0.07 0.00 -0.02 -0.04 1.67 1.68 3d1nM1 ARG 279 HD2 0.04 -0.01 -0.04 -0.04 3.22 3.17 3d1nM1 ARG 279 HD3 0.05 -0.02 -0.02 -0.04 3.22 3.19 3d1nM1 VAL 280 H 0.15 0.57 0.01 -0.55 8.24 8.42 3d1nM1 VAL 280 HA 0.10 -0.03 0.47 -0.75 4.13 3.92 3d1nM1 VAL 280 HB 0.16 0.15 0.14 -0.04 2.12 2.53 3d1nM1 VAL 280 HG13 0.07 -0.02 -0.09 -0.04 0.97 0.90 3d1nM1 VAL 280 HG23 0.09 0.06 0.06 -0.04 0.95 1.12 3d1nM1 TRP 281 H 0.31 0.56 -0.25 -0.55 7.97 8.04 3d1nM1 TRP 281 HA -0.07 -0.03 0.37 -0.75 4.62 4.13 3d1nM1 TRP 281 HB2 -0.14 0.04 0.10 -0.04 3.23 3.19 3d1nM1 TRP 281 HB3 -0.20 0.16 0.11 -0.04 3.23 3.27 3d1nM1 TRP 281 HD1 -0.67 -0.02 -0.02 -0.04 7.22 6.47 3d1nM1 TRP 281 HE1 -0.49 -0.02 -0.03 -0.04 10.20 9.62 3d1nM1 TRP 281 HE3 -1.12 0.11 -0.40 -0.04 7.59 6.14 3d1nM1 TRP 281 HZ2 -0.37 0.01 -0.05 -0.04 7.44 7.00 3d1nM1 TRP 281 HZ3 -1.10 0.07 -0.12 -0.04 7.13 5.95 3d1nM1 TRP 281 HH2 -0.51 0.03 -0.28 -0.04 7.19 6.39 3d1nM1 PHE 282 H 0.48 0.48 -0.25 -0.55 8.34 8.50 3d1nM1 PHE 282 HA 0.24 0.01 0.42 -0.75 4.62 4.54 3d1nM1 PHE 282 HB2 0.21 0.12 0.22 -0.04 3.15 3.65 3d1nM1 PHE 282 HB3 0.21 0.03 -0.01 -0.04 3.06 3.24 3d1nM1 PHE 282 HD2 0.42 0.14 0.03 -0.04 7.28 7.82 3d1nM1 PHE 282 HE2 0.27 0.01 -0.04 -0.04 7.38 7.57 3d1nM1 PHE 282 HZ 0.23 -0.07 -0.07 -0.04 7.32 7.37 3d1nM1 SER 283 H 0.20 0.56 0.05 -0.55 8.46 8.72 3d1nM1 SER 283 HA 0.09 0.03 0.52 -0.75 4.49 4.38 3d1nM1 SER 283 HB2 0.06 -0.03 0.10 -0.04 3.95 4.04 3d1nM1 SER 283 HB3 0.08 0.11 0.19 -0.04 3.93 4.27 3d1nM1 ASN 284 H -0.09 0.82 -0.04 -0.55 8.53 8.68 3d1nM1 ASN 284 HA -0.12 -0.06 0.35 -0.75 4.76 4.17 3d1nM1 ASN 284 HB2 -0.25 0.17 0.14 -0.04 2.88 2.90 3d1nM1 ASN 284 HB3 -0.25 -0.05 -0.01 -0.04 2.79 2.44 3d1nM1 ASN 284 HD21 -0.00 -0.06 -0.03 -0.04 7.03 6.90 3d1nM1 ASN 284 HD22 -0.02 0.01 -0.12 -0.04 7.74 7.57 3d1nM1 ARG 285 H -0.62 0.65 -0.22 -0.55 8.46 7.72 3d1nM1 ARG 285 HA -0.75 -0.06 0.38 -0.75 4.34 3.15 3d1nM1 ARG 285 HB2 -1.68 0.27 0.21 -0.04 1.90 0.65 3d1nM1 ARG 285 HB3 -1.00 0.10 0.06 -0.04 1.80 0.91 3d1nM1 ARG 285 HG2 -1.85 -0.06 0.01 -0.04 1.67 -0.27 3d1nM1 ARG 285 HG3 -1.88 -0.01 -0.05 -0.04 1.67 -0.31 3d1nM1 ARG 285 HD2 -1.48 0.02 -0.06 -0.04 3.22 1.65 3d1nM1 ARG 285 HD3 -0.73 -0.03 0.10 -0.04 3.22 2.53 3d1nM1 ARG 286 H -0.09 0.55 -0.20 -0.55 8.46 8.17 3d1nM1 ARG 286 HA 0.18 0.00 0.44 -0.75 4.34 4.21 3d1nM1 ARG 286 HB2 0.07 0.20 0.31 -0.04 1.90 2.43 3d1nM1 ARG 286 HB3 0.08 -0.12 0.03 -0.04 1.80 1.75 3d1nM1 ARG 286 HG2 0.32 -0.07 0.07 -0.04 1.67 1.95 3d1nM1 ARG 286 HG3 0.36 0.25 0.13 -0.04 1.67 2.37 3d1nM1 ARG 286 HD2 0.08 -0.11 0.01 -0.04 3.22 3.16 3d1nM1 ARG 286 HD3 0.12 0.19 0.03 -0.04 3.22 3.51 3d1nM1 GLN 287 H -0.05 0.55 0.05 -0.55 8.47 8.48 3d1nM1 GLN 287 HA -0.01 -0.02 0.28 -0.75 4.36 3.85 3d1nM1 GLN 287 HB2 -0.03 0.05 0.11 -0.04 2.15 2.24 3d1nM1 GLN 287 HB3 -0.06 0.04 0.05 -0.04 2.02 2.02 3d1nM1 GLN 287 HG2 -0.02 -0.05 0.05 -0.04 2.40 2.35 3d1nM1 GLN 287 HG3 -0.01 -0.01 0.03 -0.04 2.39 2.36 3d1nM1 GLN 287 HE21 -0.01 -0.00 -0.02 -0.04 6.97 6.89 3d1nM1 GLN 287 HE22 -0.01 -0.01 -0.02 -0.04 7.69 7.61 3d1nM1 THR 288 H -0.12 0.58 -0.18 -0.55 8.28 8.01 3d1nM1 THR 288 HA -0.06 -0.00 0.34 -0.75 4.39 3.90 3d1nM1 THR 288 HB -0.09 -0.06 0.05 -0.04 4.32 4.18 3d1nM1 THR 288 HG23 -0.15 0.11 0.05 -0.04 1.22 1.20 3d1nM1 LEU 289 H -0.07 0.47 -0.28 -0.55 8.37 7.94 3d1nM1 LEU 289 HA -0.02 -0.06 0.36 -0.75 4.35 3.87 3d1nM1 LEU 289 HB2 0.01 0.33 0.24 -0.04 1.64 2.19 3d1nM1 LEU 289 HB3 0.07 -0.03 0.01 -0.04 1.64 1.65 3d1nM1 LEU 289 HG 0.15 0.03 0.01 -0.04 1.64 1.78 3d1nM1 LEU 289 HD13 0.05 -0.04 0.04 -0.04 0.93 0.94 3d1nM1 LEU 289 HD23 -0.04 -0.00 -0.02 -0.04 0.89 0.78 3d1nM1 LYS 290 H -0.00 0.55 -0.14 -0.55 8.42 8.27 3d1nM1 LYS 290 HA 0.01 -0.02 0.51 -0.75 4.32 4.06 3d1nM1 ASN 291 H -0.02 0.48 -0.28 -0.55 8.53 8.16 3d1nM1 ASN 291 HA -0.01 0.02 0.27 -0.75 4.76 4.28 3d1nM1 ASN 291 HB2 -0.03 0.14 0.17 -0.04 2.88 3.12 3d1nM1 ASN 291 HB3 -0.02 -0.08 0.21 -0.04 2.79 2.86 3d1nM1 ASN 291 HD21 -0.02 -0.05 -0.04 -0.04 7.03 6.88 3d1nM1 ASN 291 HD22 -0.03 -0.03 -0.01 -0.04 7.74 7.63 3d1nM1 THR 292 H -0.01 0.49 -0.71 -0.55 8.28 7.50 3d1nM1 THR 292 HA -0.01 0.11 0.63 -0.75 4.39 4.38 3d1nM1 THR 292 HB -0.01 -0.09 0.04 -0.04 4.32 4.22 3d1nM1 THR 292 HG23 -0.02 0.05 -0.28 -0.04 1.22 0.92