============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 18 rings ring int. center anis. iso. HIS 3 0.900 1.428 -9.172 64.445 -99.200 -91.000 TRP 5 1.040 -2.331 -6.859 62.736 -99.200 -91.000 TRP6 5 1.020 -1.628 -9.116 62.444 -99.200 -91.000 TYR 6 0.840 -3.453 -14.135 66.123 -99.200 -91.000 HIS 7 0.900 -8.961 -8.560 68.610 -99.200 -91.000 TYR 17 0.840 -19.722 -7.785 72.634 -99.200 -91.000 PHE 27 1.000 -7.253 -5.197 60.551 -99.200 -91.000 TYR 45 0.840 -17.364 -0.470 52.754 -99.200 -91.000 TYR 50 0.840 -19.046 -7.509 54.017 -99.200 -91.000 HIS 51 0.900 -16.971 -13.085 60.207 -99.200 -91.000 TYR 52 0.840 -13.041 -10.860 53.153 -99.200 -91.000 TYR 63 0.840 -4.286 -18.233 48.754 -99.200 -91.000 PHE 70 1.000 1.116 -10.535 50.710 -99.200 -91.000 HIS 78 0.900 2.690 -2.790 55.044 -99.200 -91.000 HIS 79 0.900 -1.322 -6.620 49.080 -99.200 -91.000 HIS 80 0.900 -5.359 -8.219 51.148 -99.200 -91.000 HIS 92 0.900 -7.432 3.680 57.719 -99.200 -91.000 TYR 93 0.840 -9.453 3.548 60.967 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3k2mB1 GLU 142 HA -0.04 -0.06 0.17 -0.75 4.29 3.61 3k2mB1 GLU 142 HB2 0.01 0.02 0.03 -0.04 2.09 2.11 3k2mB1 GLU 142 HB3 0.02 -0.02 -0.03 -0.04 1.99 1.92 3k2mB1 GLU 142 HG2 -0.22 0.01 0.03 -0.04 2.34 2.12 3k2mB1 GLU 142 HG3 -0.20 -0.14 0.07 -0.04 2.34 2.02 3k2mB1 LYS 143 H -0.17 0.04 0.09 -0.55 8.42 7.83 3k2mB1 LYS 143 HA -0.14 0.17 0.36 -0.75 4.32 3.95 3k2mB1 LYS 143 HB2 -0.26 -0.06 0.08 -0.04 1.87 1.59 3k2mB1 LYS 143 HB3 -0.18 0.01 0.11 -0.04 1.79 1.68 3k2mB1 LYS 143 HG2 -0.09 0.03 0.03 -0.04 1.46 1.38 3k2mB1 LYS 143 HG3 -0.10 0.00 0.00 -0.04 1.46 1.32 3k2mB1 LYS 143 HD2 -0.12 -0.04 0.05 -0.04 1.69 1.53 3k2mB1 LYS 143 HD3 -0.11 -0.01 0.02 -0.04 1.68 1.55 3k2mB1 LYS 143 HE2 -0.06 0.01 0.01 -0.04 2.99 2.91 3k2mB1 LYS 143 HE3 -0.06 0.02 0.01 -0.04 2.99 2.92 3k2mB1 HIS 144 H -0.28 0.02 -0.35 -0.55 8.41 7.25 3k2mB1 HIS 144 HA -0.48 0.06 0.57 -0.75 4.63 4.02 3k2mB1 HIS 144 HB2 -0.81 0.06 0.08 -0.04 3.26 2.56 3k2mB1 HIS 144 HB3 -2.23 -0.17 -0.01 -0.04 3.20 0.74 3k2mB1 HIS 144 HD2 -0.33 0.04 0.03 -0.04 6.97 6.67 3k2mB1 HIS 144 HE1 0.17 -0.06 -0.00 -0.04 7.75 7.81 3k2mB1 SER 145 H -0.26 0.12 0.20 -0.55 8.46 7.98 3k2mB1 SER 145 HA -0.15 0.22 0.51 -0.75 4.49 4.31 3k2mB1 SER 145 HB2 -0.02 0.07 0.08 -0.04 3.95 4.04 3k2mB1 SER 145 HB3 -0.04 -0.01 0.15 -0.04 3.93 3.99 3k2mB1 TRP 146 H -0.86 -0.03 -0.17 -0.55 7.97 6.37 3k2mB1 TRP 146 HA -0.08 0.26 0.67 -0.75 4.62 4.71 3k2mB1 TRP 146 HB2 0.16 -0.06 -0.02 -0.04 3.23 3.27 3k2mB1 TRP 146 HB3 -0.36 0.09 -0.03 -0.04 3.23 2.89 3k2mB1 TRP 146 HD1 0.18 0.10 -0.03 -0.04 7.22 7.42 3k2mB1 TRP 146 HE1 0.07 0.03 -0.01 -0.04 10.20 10.25 3k2mB1 TRP 146 HE3 0.25 -0.01 -0.50 -0.04 7.59 7.28 3k2mB1 TRP 146 HZ2 -1.11 -0.04 -0.02 -0.04 7.44 6.23 3k2mB1 TRP 146 HZ3 0.13 -0.01 -0.14 -0.04 7.13 7.07 3k2mB1 TRP 146 HH2 -0.44 -0.13 -0.19 -0.04 7.19 6.39 3k2mB1 TYR 147 H -0.34 0.12 -0.55 -0.55 8.29 6.98 3k2mB1 TYR 147 HA 0.28 0.11 1.00 -0.75 4.56 5.20 3k2mB1 TYR 147 HB2 -0.50 -0.15 0.00 -0.04 3.06 2.37 3k2mB1 TYR 147 HB3 -0.22 0.12 0.10 -0.04 2.98 2.93 3k2mB1 TYR 147 HD2 0.19 0.09 -0.11 -0.04 7.15 7.28 3k2mB1 TYR 147 HE2 0.11 0.03 -0.09 -0.04 6.85 6.87 3k2mB1 HIS 148 H -0.09 0.74 0.32 -0.55 8.41 8.84 3k2mB1 HIS 148 HA -0.10 0.22 0.62 -0.75 4.63 4.62 3k2mB1 HIS 148 HB2 -0.09 0.06 0.04 -0.04 3.26 3.24 3k2mB1 HIS 148 HB3 -0.07 -0.05 -0.00 -0.04 3.20 3.04 3k2mB1 HIS 148 HD2 -0.01 -0.13 -0.42 -0.04 6.97 6.36 3k2mB1 HIS 148 HE1 -0.01 0.10 -0.47 -0.04 7.75 7.33 3k2mB1 GLY 149 H -1.10 -0.01 -0.04 -0.55 8.43 6.73 3k2mB1 GLY 149 HA2 -0.37 -0.06 0.26 -0.51 4.01 3.33 3k2mB1 GLY 149 HA3 -0.07 0.20 0.36 -0.51 4.01 3.99 3k2mB1 PRO 150 HA 0.01 0.00 0.47 -0.51 4.44 4.42 3k2mB1 PRO 150 HB2 0.01 0.01 0.15 -0.04 2.28 2.41 3k2mB1 PRO 150 HB3 0.03 -0.01 0.12 -0.04 2.02 2.11 3k2mB1 PRO 150 HG2 0.01 0.09 0.16 -0.04 2.03 2.26 3k2mB1 PRO 150 HG3 0.03 0.02 0.11 -0.04 2.03 2.15 3k2mB1 PRO 150 HD2 0.03 0.22 0.22 -0.04 3.68 4.11 3k2mB1 PRO 150 HD3 0.06 0.06 0.16 -0.04 3.65 3.90 3k2mB1 VAL 151 H -0.01 0.36 0.34 -0.55 8.24 8.39 3k2mB1 VAL 151 HA 0.01 0.07 0.72 -0.75 4.13 4.18 3k2mB1 VAL 151 HB 0.01 0.04 -0.07 -0.04 2.12 2.06 3k2mB1 VAL 151 HG13 0.02 -0.02 -0.22 -0.04 0.97 0.71 3k2mB1 VAL 151 HG23 0.07 0.05 -0.23 -0.04 0.95 0.80 3k2mB1 SER 152 H -0.00 0.13 0.09 -0.55 8.46 8.13 3k2mB1 SER 152 HA -0.01 0.14 0.50 -0.75 4.49 4.37 3k2mB1 SER 152 HB2 -0.02 -0.06 0.17 -0.04 3.95 3.99 3k2mB1 SER 152 HB3 -0.01 0.15 0.12 -0.04 3.93 4.14 3k2mB1 ARG 153 H -0.03 0.14 0.17 -0.55 8.46 8.19 3k2mB1 ARG 153 HA -0.02 0.16 0.46 -0.75 4.34 4.19 3k2mB1 ARG 153 HB2 -0.19 0.05 0.09 -0.04 1.90 1.81 3k2mB1 ARG 153 HB3 -0.09 -0.06 0.16 -0.04 1.80 1.78 3k2mB1 ARG 153 HG2 -0.08 0.01 -0.36 -0.04 1.67 1.20 3k2mB1 ARG 153 HG3 -0.33 0.03 -0.10 -0.04 1.67 1.24 3k2mB1 ARG 153 HD2 -0.12 -0.02 -0.02 -0.04 3.22 3.02 3k2mB1 ARG 153 HD3 -0.18 0.06 -0.05 -0.04 3.22 3.01 3k2mB1 ASN 154 H -0.02 0.06 -0.10 -0.55 8.53 7.92 3k2mB1 ASN 154 HA 0.03 0.13 0.37 -0.75 4.76 4.53 3k2mB1 ASN 154 HB2 -0.01 -0.01 0.09 -0.04 2.88 2.91 3k2mB1 ASN 154 HB3 -0.01 -0.02 0.01 -0.04 2.79 2.73 3k2mB1 ASN 154 HD21 -0.01 0.05 -0.04 -0.04 7.03 6.99 3k2mB1 ASN 154 HD22 -0.02 -0.01 -0.05 -0.04 7.74 7.61 3k2mB1 ALA 155 H 0.00 -0.03 -0.25 -0.55 8.40 7.58 3k2mB1 ALA 155 HA 0.01 0.08 0.46 -0.75 4.34 4.14 3k2mB1 ALA 155 HB3 0.00 0.05 0.05 -0.04 1.41 1.48 3k2mB1 ALA 156 H 0.05 0.55 -0.32 -0.55 8.40 8.13 3k2mB1 ALA 156 HA 0.03 0.06 0.23 -0.75 4.34 3.90 3k2mB1 ALA 156 HB3 0.09 0.03 -0.04 -0.04 1.41 1.45 3k2mB1 GLU 157 H 0.11 0.47 -0.21 -0.55 8.60 8.43 3k2mB1 GLU 157 HA 0.05 0.02 0.31 -0.75 4.29 3.92 3k2mB1 GLU 157 HB2 0.09 0.08 0.07 -0.04 2.09 2.28 3k2mB1 GLU 157 HB3 0.06 -0.01 -0.03 -0.04 1.99 1.97 3k2mB1 GLU 157 HG2 0.14 -0.05 -0.07 -0.04 2.34 2.32 3k2mB1 GLU 157 HG3 0.21 0.21 0.02 -0.04 2.34 2.74 3k2mB1 TYR 158 H 0.18 0.42 -0.26 -0.55 8.29 8.09 3k2mB1 TYR 158 HA 0.00 0.02 0.51 -0.75 4.56 4.34 3k2mB1 TYR 158 HB2 0.00 -0.04 0.10 -0.04 3.06 3.09 3k2mB1 TYR 158 HB3 0.01 0.20 0.24 -0.04 2.98 3.38 3k2mB1 TYR 158 HD2 0.01 0.02 -0.07 -0.04 7.15 7.07 3k2mB1 TYR 158 HE2 0.01 0.00 -0.05 -0.04 6.85 6.76 3k2mB1 LEU 159 H 0.22 0.73 -0.01 -0.55 8.37 8.75 3k2mB1 LEU 159 HA 0.02 0.01 0.32 -0.75 4.35 3.94 3k2mB1 LEU 159 HB2 0.12 0.12 0.09 -0.04 1.64 1.92 3k2mB1 LEU 159 HB3 -0.01 0.07 -0.03 -0.04 1.64 1.63 3k2mB1 LEU 159 HG 0.04 0.05 -0.06 -0.04 1.64 1.63 3k2mB1 LEU 159 HD13 0.16 -0.03 0.02 -0.04 0.93 1.04 3k2mB1 LEU 159 HD23 0.06 -0.03 -0.11 -0.04 0.89 0.77 3k2mB1 LEU 160 H 0.01 0.42 -0.43 -0.55 8.37 7.82 3k2mB1 LEU 160 HA -0.01 0.10 0.50 -0.75 4.35 4.18 3k2mB1 LEU 160 HB2 0.01 0.04 -0.06 -0.04 1.64 1.58 3k2mB1 LEU 160 HB3 0.01 -0.09 -0.09 -0.04 1.64 1.43 3k2mB1 LEU 160 HG -0.03 0.03 -0.23 -0.04 1.64 1.37 3k2mB1 LEU 160 HD13 0.02 -0.02 -0.34 -0.04 0.93 0.55 3k2mB1 LEU 160 HD23 0.04 -0.00 -0.28 -0.04 0.89 0.60 3k2mB1 SER 161 H -0.07 0.43 -0.42 -0.55 8.46 7.85 3k2mB1 SER 161 HA -0.04 -0.03 0.28 -0.75 4.49 3.94 3k2mB1 SER 161 HB2 -0.07 -0.11 0.08 -0.04 3.95 3.81 3k2mB1 SER 161 HB3 -0.06 0.10 0.21 -0.04 3.93 4.14 3k2mB1 SER 162 H -0.11 0.25 -0.40 -0.55 8.46 7.65 3k2mB1 SER 162 HA -0.06 0.16 0.79 -0.75 4.49 4.62 3k2mB1 SER 162 HB2 -0.07 -0.05 0.16 -0.04 3.95 3.95 3k2mB1 SER 162 HB3 -0.12 -0.05 0.01 -0.04 3.93 3.73 3k2mB1 GLY 163 H -0.03 0.43 -0.46 -0.55 8.43 7.82 3k2mB1 GLY 163 HA2 -0.02 0.12 0.75 -0.51 4.01 4.35 3k2mB1 GLY 163 HA3 0.01 0.03 0.34 -0.51 4.01 3.87 3k2mB1 ILE 164 H 0.03 0.13 0.13 -0.55 8.25 7.98 3k2mB1 ILE 164 HA 0.00 0.19 0.77 -0.75 4.18 4.39 3k2mB1 ILE 164 HB -0.01 -0.12 0.19 -0.04 1.89 1.91 3k2mB1 ILE 164 HG12 -0.12 -0.03 0.00 -0.04 1.49 1.30 3k2mB1 ILE 164 HG13 0.09 0.18 -0.18 -0.04 1.21 1.25 3k2mB1 ILE 164 HG23 -0.07 0.02 -0.14 -0.04 0.93 0.69 3k2mB1 ILE 164 HD13 -0.49 -0.00 -0.01 -0.04 0.88 0.33 3k2mB1 ASN 165 H 0.05 0.11 0.14 -0.55 8.53 8.28 3k2mB1 ASN 165 HA 0.18 0.12 0.59 -0.75 4.76 4.89 3k2mB1 ASN 165 HB2 0.13 0.02 0.18 -0.04 2.88 3.18 3k2mB1 ASN 165 HB3 0.28 0.07 0.09 -0.04 2.79 3.19 3k2mB1 ASN 165 HD21 -0.30 0.00 0.09 -0.04 7.03 6.77 3k2mB1 ASN 165 HD22 -0.01 0.07 0.08 -0.04 7.74 7.83 3k2mB1 GLY 166 H 0.24 0.60 0.37 -0.55 8.43 9.09 3k2mB1 GLY 166 HA2 0.14 0.21 0.43 -0.51 4.01 4.28 3k2mB1 GLY 166 HA3 0.21 0.07 0.67 -0.51 4.01 4.45 3k2mB1 SER 167 H 0.25 0.39 -0.25 -0.55 8.46 8.31 3k2mB1 SER 167 HA 0.29 0.36 0.68 -0.75 4.49 5.07 3k2mB1 SER 167 HB2 0.12 0.04 0.22 -0.04 3.95 4.30 3k2mB1 SER 167 HB3 0.09 0.07 0.07 -0.04 3.93 4.13 3k2mB1 PHE 168 H 0.05 0.47 0.17 -0.55 8.34 8.48 3k2mB1 PHE 168 HA 0.05 0.25 0.80 -0.75 4.62 4.97 3k2mB1 PHE 168 HB2 0.04 0.04 0.08 -0.04 3.15 3.26 3k2mB1 PHE 168 HB3 0.04 0.00 -0.37 -0.04 3.06 2.70 3k2mB1 PHE 168 HD2 0.06 0.09 -0.24 -0.04 7.28 7.16 3k2mB1 PHE 168 HE2 -0.01 0.03 -0.36 -0.04 7.38 7.00 3k2mB1 PHE 168 HZ -0.06 -0.03 -0.15 -0.04 7.32 7.04 3k2mB1 LEU 169 H 0.19 0.54 0.39 -0.55 8.37 8.94 3k2mB1 LEU 169 HA -0.05 0.10 0.44 -0.75 4.35 4.09 3k2mB1 LEU 169 HB2 -0.41 0.07 0.10 -0.04 1.64 1.35 3k2mB1 LEU 169 HB3 -0.50 0.10 0.14 -0.04 1.64 1.34 3k2mB1 LEU 169 HG -0.05 -0.02 -0.01 -0.04 1.64 1.51 3k2mB1 LEU 169 HD13 -0.05 -0.03 -0.32 -0.04 0.93 0.49 3k2mB1 LEU 169 HD23 -0.29 0.01 -0.13 -0.04 0.89 0.44 3k2mB1 VAL 170 H 0.35 1.37 0.53 -0.55 8.24 9.95 3k2mB1 VAL 170 HA 0.22 0.30 1.16 -0.75 4.13 5.05 3k2mB1 VAL 170 HB 0.74 -0.07 0.11 -0.04 2.12 2.87 3k2mB1 VAL 170 HG13 0.39 -0.00 -0.04 -0.04 0.97 1.27 3k2mB1 VAL 170 HG23 0.34 -0.02 -0.08 -0.04 0.95 1.15 3k2mB1 ARG 171 H 0.11 0.56 0.37 -0.55 8.46 8.94 3k2mB1 ARG 171 HA -0.20 0.08 0.83 -0.75 4.34 4.30 3k2mB1 ARG 171 HB2 -0.01 0.17 0.15 -0.04 1.90 2.17 3k2mB1 ARG 171 HB3 -0.01 -0.00 -0.24 -0.04 1.80 1.51 3k2mB1 ARG 171 HG2 0.08 -0.03 -0.19 -0.04 1.67 1.48 3k2mB1 ARG 171 HG3 0.05 -0.06 -0.38 -0.04 1.67 1.23 3k2mB1 ARG 171 HD2 0.03 0.27 -0.22 -0.04 3.22 3.26 3k2mB1 ARG 171 HD3 0.04 -0.02 -0.22 -0.04 3.22 2.99 3k2mB1 GLU 172 H -0.03 0.49 0.08 -0.55 8.60 8.59 3k2mB1 GLU 172 HA 0.09 0.16 0.81 -0.75 4.29 4.60 3k2mB1 GLU 172 HB2 0.03 -0.07 -0.05 -0.04 2.09 1.97 3k2mB1 GLU 172 HB3 0.06 0.06 -0.04 -0.04 1.99 2.03 3k2mB1 GLU 172 HG2 0.15 0.06 -0.07 -0.04 2.34 2.44 3k2mB1 GLU 172 HG3 0.14 -0.09 -0.14 -0.04 2.34 2.21 3k2mB1 SER 173 H 0.05 0.79 0.26 -0.55 8.46 9.01 3k2mB1 SER 173 HA 0.01 0.01 0.53 -0.75 4.49 4.28 3k2mB1 SER 173 HB2 0.03 0.02 -0.14 -0.04 3.95 3.82 3k2mB1 SER 173 HB3 0.03 0.25 0.01 -0.04 3.93 4.17 3k2mB1 GLU 174 H -0.01 0.06 0.14 -0.55 8.60 8.25 3k2mB1 GLU 174 HA 0.01 0.20 0.66 -0.75 4.29 4.40 3k2mB1 GLU 174 HB2 -0.02 -0.08 0.11 -0.04 2.09 2.07 3k2mB1 GLU 174 HB3 -0.01 0.06 0.02 -0.04 1.99 2.03 3k2mB1 GLU 174 HG2 -0.00 0.09 -0.08 -0.04 2.34 2.31 3k2mB1 GLU 174 HG3 -0.01 -0.00 0.01 -0.04 2.34 2.30 3k2mB1 SER 175 H -0.01 -0.00 0.03 -0.55 8.46 7.92 3k2mB1 SER 175 HA -0.01 0.13 0.38 -0.75 4.49 4.24 3k2mB1 SER 175 HB2 -0.01 0.06 0.07 -0.04 3.95 4.03 3k2mB1 SER 175 HB3 -0.02 -0.04 0.09 -0.04 3.93 3.91 3k2mB1 SER 176 H 0.00 -0.05 -0.60 -0.55 8.46 7.27 3k2mB1 SER 176 HA 0.01 0.25 0.71 -0.75 4.49 4.70 3k2mB1 SER 176 HB2 0.01 -0.09 0.07 -0.04 3.95 3.90 3k2mB1 SER 176 HB3 0.01 0.06 0.05 -0.04 3.93 4.01 3k2mB1 PRO 177 HA 0.02 0.08 0.37 -0.51 4.44 4.40 3k2mB1 PRO 177 HB2 0.02 0.00 0.09 -0.04 2.28 2.34 3k2mB1 PRO 177 HB3 0.02 0.00 0.08 -0.04 2.02 2.08 3k2mB1 PRO 177 HG2 0.01 0.00 0.05 -0.04 2.03 2.05 3k2mB1 PRO 177 HG3 0.01 0.09 0.08 -0.04 2.03 2.17 3k2mB1 PRO 177 HD2 0.01 0.09 0.01 -0.04 3.68 3.75 3k2mB1 PRO 177 HD3 0.01 0.26 -0.35 -0.04 3.65 3.52 3k2mB1 GLY 178 H 0.04 0.15 0.19 -0.55 8.43 8.26 3k2mB1 GLY 178 HA2 0.05 -0.05 0.37 -0.51 4.01 3.87 3k2mB1 GLY 178 HA3 0.03 0.15 0.72 -0.51 4.01 4.40 3k2mB1 GLN 179 H 0.03 0.70 -0.04 -0.55 8.47 8.62 3k2mB1 GLN 179 HA 0.04 0.12 0.79 -0.75 4.36 4.56 3k2mB1 GLN 179 HB2 0.03 -0.07 0.12 -0.04 2.15 2.18 3k2mB1 GLN 179 HB3 0.02 0.04 0.13 -0.04 2.02 2.18 3k2mB1 GLN 179 HG2 0.02 0.13 -0.05 -0.04 2.40 2.46 3k2mB1 GLN 179 HG3 0.01 -0.07 0.02 -0.04 2.39 2.31 3k2mB1 GLN 179 HE21 0.02 -0.01 -0.07 -0.04 6.97 6.87 3k2mB1 GLN 179 HE22 0.02 0.07 -0.13 -0.04 7.69 7.61 3k2mB1 ARG 180 H 0.07 0.21 0.26 -0.55 8.46 8.44 3k2mB1 ARG 180 HA 0.11 0.22 1.10 -0.75 4.34 5.02 3k2mB1 ARG 180 HB2 0.13 -0.02 0.11 -0.04 1.90 2.09 3k2mB1 ARG 180 HB3 0.21 -0.00 0.09 -0.04 1.80 2.05 3k2mB1 ARG 180 HG2 0.27 0.01 -0.13 -0.04 1.67 1.78 3k2mB1 ARG 180 HG3 0.16 0.03 -0.26 -0.04 1.67 1.56 3k2mB1 ARG 180 HD2 0.16 0.00 -0.02 -0.04 3.22 3.32 3k2mB1 ARG 180 HD3 0.36 -0.05 -0.06 -0.04 3.22 3.43 3k2mB1 SER 181 H 0.12 0.59 0.38 -0.55 8.46 9.01 3k2mB1 SER 181 HA 0.09 0.17 1.01 -0.75 4.49 5.02 3k2mB1 SER 181 HB2 0.09 -0.02 -0.14 -0.04 3.95 3.84 3k2mB1 SER 181 HB3 0.12 0.06 -0.12 -0.04 3.93 3.95 3k2mB1 ILE 182 H 0.15 0.67 0.34 -0.55 8.25 8.85 3k2mB1 ILE 182 HA 0.17 0.28 1.13 -0.75 4.18 5.01 3k2mB1 ILE 182 HB 0.10 -0.06 0.14 -0.04 1.89 2.03 3k2mB1 ILE 182 HG12 0.04 0.03 -0.06 -0.04 1.49 1.46 3k2mB1 ILE 182 HG13 0.04 -0.08 -0.19 -0.04 1.21 0.94 3k2mB1 ILE 182 HG23 0.05 0.01 -0.16 -0.04 0.93 0.79 3k2mB1 ILE 182 HD13 -0.20 -0.00 -0.10 -0.04 0.88 0.54 3k2mB1 SER 183 H 0.17 0.69 0.31 -0.55 8.46 9.08 3k2mB1 SER 183 HA -0.01 0.27 1.01 -0.75 4.49 5.01 3k2mB1 SER 183 HB2 0.07 0.01 0.06 -0.04 3.95 4.05 3k2mB1 SER 183 HB3 -0.05 0.01 -0.12 -0.04 3.93 3.73 3k2mB1 LEU 184 H 0.02 0.61 0.31 -0.55 8.37 8.77 3k2mB1 LEU 184 HA 0.18 0.29 0.99 -0.75 4.35 5.06 3k2mB1 LEU 184 HB2 0.11 -0.03 -0.24 -0.04 1.64 1.44 3k2mB1 LEU 184 HB3 0.26 -0.03 0.05 -0.04 1.64 1.88 3k2mB1 LEU 184 HG 0.14 -0.03 -0.38 -0.04 1.64 1.32 3k2mB1 LEU 184 HD13 0.07 0.05 -0.17 -0.04 0.93 0.84 3k2mB1 LEU 184 HD23 -0.10 -0.03 -0.13 -0.04 0.89 0.59 3k2mB1 ARG 185 H 0.17 0.74 0.31 -0.55 8.46 9.13 3k2mB1 ARG 185 HA 0.18 0.32 1.05 -0.75 4.34 5.14 3k2mB1 ARG 185 HB2 0.08 0.00 -0.05 -0.04 1.90 1.89 3k2mB1 ARG 185 HB3 0.13 0.09 0.16 -0.04 1.80 2.14 3k2mB1 ARG 185 HG2 0.10 -0.19 -0.49 -0.04 1.67 1.04 3k2mB1 ARG 185 HG3 0.08 0.02 -0.17 -0.04 1.67 1.55 3k2mB1 ARG 185 HD2 0.02 0.10 -0.23 -0.04 3.22 3.07 3k2mB1 ARG 185 HD3 0.04 0.02 -0.26 -0.04 3.22 2.98 3k2mB1 TYR 186 H 0.31 0.70 0.23 -0.55 8.29 8.97 3k2mB1 TYR 186 HA 0.09 -0.05 0.55 -0.75 4.56 4.40 3k2mB1 TYR 186 HB2 0.05 0.03 -0.20 -0.04 3.06 2.90 3k2mB1 TYR 186 HB3 0.12 0.04 -0.01 -0.04 2.98 3.09 3k2mB1 TYR 186 HD2 0.03 -0.01 -0.01 -0.04 7.15 7.12 3k2mB1 TYR 186 HE2 0.01 -0.00 0.00 -0.04 6.85 6.82 3k2mB1 GLU 187 H -0.34 0.11 0.10 -0.55 8.60 7.93 3k2mB1 GLU 187 HA -0.17 0.03 0.35 -0.75 4.29 3.74 3k2mB1 GLU 187 HB2 -0.09 0.10 -0.13 -0.04 2.09 1.92 3k2mB1 GLU 187 HB3 -0.10 0.04 0.17 -0.04 1.99 2.06 3k2mB1 GLU 187 HG2 -1.21 -0.05 -0.02 -0.04 2.34 1.01 3k2mB1 GLU 187 HG3 -0.25 0.04 0.00 -0.04 2.34 2.08 3k2mB1 GLY 188 H -0.02 0.04 -0.18 -0.55 8.43 7.72 3k2mB1 GLY 188 HA2 -0.01 0.07 0.21 -0.51 4.01 3.77 3k2mB1 GLY 188 HA3 -0.02 0.05 0.26 -0.51 4.01 3.79 3k2mB1 ARG 189 H 0.06 0.28 -0.37 -0.55 8.46 7.88 3k2mB1 ARG 189 HA -0.07 0.11 0.72 -0.75 4.34 4.34 3k2mB1 ARG 189 HB2 -0.07 0.04 -0.04 -0.04 1.90 1.80 3k2mB1 ARG 189 HB3 -0.00 0.10 -0.01 -0.04 1.80 1.86 3k2mB1 ARG 189 HG2 -1.05 -0.03 -0.35 -0.04 1.67 0.20 3k2mB1 ARG 189 HG3 -0.33 -0.06 0.04 -0.04 1.67 1.29 3k2mB1 ARG 189 HD2 -0.11 0.01 -0.01 -0.04 3.22 3.07 3k2mB1 ARG 189 HD3 -0.28 -0.03 -0.05 -0.04 3.22 2.81 3k2mB1 VAL 190 H -0.16 0.16 0.10 -0.55 8.24 7.79 3k2mB1 VAL 190 HA -0.04 0.28 0.83 -0.75 4.13 4.44 3k2mB1 VAL 190 HB -0.09 -0.04 0.02 -0.04 2.12 1.97 3k2mB1 VAL 190 HG13 -0.36 -0.02 -0.30 -0.04 0.97 0.25 3k2mB1 VAL 190 HG23 -0.02 0.01 -0.24 -0.04 0.95 0.66 3k2mB1 TYR 191 H 0.10 0.87 0.37 -0.55 8.29 9.09 3k2mB1 TYR 191 HA -0.15 0.11 0.86 -0.75 4.56 4.63 3k2mB1 TYR 191 HB2 0.09 0.02 0.13 -0.04 3.06 3.26 3k2mB1 TYR 191 HB3 -0.26 -0.01 0.01 -0.04 2.98 2.68 3k2mB1 TYR 191 HD2 -0.01 0.08 -0.01 -0.04 7.15 7.18 3k2mB1 TYR 191 HE2 0.08 0.08 -0.03 -0.04 6.85 6.94 3k2mB1 HIS 192 H -0.07 0.22 0.17 -0.55 8.41 8.19 3k2mB1 HIS 192 HA 0.06 0.37 1.13 -0.75 4.63 5.44 3k2mB1 HIS 192 HB2 -0.06 -0.03 0.09 -0.04 3.26 3.23 3k2mB1 HIS 192 HB3 -0.00 -0.00 -0.07 -0.04 3.20 3.08 3k2mB1 HIS 192 HD2 -0.06 0.05 -0.08 -0.04 6.97 6.83 3k2mB1 HIS 192 HE1 0.01 0.02 -0.11 -0.04 7.75 7.63 3k2mB1 TYR 193 H 0.25 0.79 0.37 -0.55 8.29 9.15 3k2mB1 TYR 193 HA 0.04 0.14 0.92 -0.75 4.56 4.90 3k2mB1 TYR 193 HB2 -0.03 -0.06 0.12 -0.04 3.06 3.05 3k2mB1 TYR 193 HB3 -0.04 0.10 -0.00 -0.04 2.98 3.00 3k2mB1 TYR 193 HD2 -0.02 0.08 -0.10 -0.04 7.15 7.07 3k2mB1 TYR 193 HE2 -0.03 0.06 -0.10 -0.04 6.85 6.73 3k2mB1 ARG 194 H 0.08 0.15 0.17 -0.55 8.46 8.30 3k2mB1 ARG 194 HA 0.05 0.09 0.71 -0.75 4.34 4.44 3k2mB1 ARG 194 HB2 0.01 -0.01 0.13 -0.04 1.90 1.99 3k2mB1 ARG 194 HB3 -0.01 0.08 -0.08 -0.04 1.80 1.75 3k2mB1 ARG 194 HG2 0.02 0.00 -0.01 -0.04 1.67 1.64 3k2mB1 ARG 194 HG3 0.02 -0.02 0.02 -0.04 1.67 1.64 3k2mB1 ARG 194 HD2 0.00 -0.00 -0.00 -0.04 3.22 3.18 3k2mB1 ARG 194 HD3 -0.00 0.04 -0.03 -0.04 3.22 3.19 3k2mB1 ILE 195 H 0.03 0.63 0.35 -0.55 8.25 8.71 3k2mB1 ILE 195 HA -0.05 0.17 0.88 -0.75 4.18 4.43 3k2mB1 ILE 195 HB 0.04 -0.01 0.07 -0.04 1.89 1.95 3k2mB1 ILE 195 HG12 0.01 -0.01 -0.14 -0.04 1.49 1.30 3k2mB1 ILE 195 HG13 0.04 -0.00 -0.23 -0.04 1.21 0.98 3k2mB1 ILE 195 HG23 0.01 -0.02 -0.15 -0.04 0.93 0.73 3k2mB1 ILE 195 HD13 0.09 -0.03 -0.23 -0.04 0.88 0.67 3k2mB1 ASN 196 H -0.31 0.74 0.25 -0.55 8.53 8.66 3k2mB1 ASN 196 HA -0.17 0.06 0.55 -0.75 4.76 4.45 3k2mB1 ASN 196 HB2 -1.58 0.02 -0.02 -0.04 2.88 1.25 3k2mB1 ASN 196 HB3 -0.41 -0.02 -0.04 -0.04 2.79 2.27 3k2mB1 ASN 196 HD21 -0.06 -0.03 0.05 -0.04 7.03 6.95 3k2mB1 ASN 196 HD22 -0.43 0.03 -0.08 -0.04 7.74 7.22 3k2mB1 THR 197 H -0.08 0.17 0.15 -0.55 8.28 7.97 3k2mB1 THR 197 HA 0.03 0.30 0.92 -0.75 4.39 4.88 3k2mB1 THR 197 HB 0.02 -0.04 0.13 -0.04 4.32 4.39 3k2mB1 THR 197 HG23 0.04 0.07 -0.09 -0.04 1.22 1.21 3k2mB1 ALA 198 H 0.20 0.76 0.10 -0.55 8.40 8.92 3k2mB1 ALA 198 HA 0.24 0.09 0.43 -0.75 4.34 4.34 3k2mB1 ALA 198 HB3 0.12 -0.05 0.01 -0.04 1.41 1.46 3k2mB1 SER 199 H 0.05 0.13 0.13 -0.55 8.46 8.22 3k2mB1 SER 199 HA 0.04 0.16 0.35 -0.75 4.49 4.28 3k2mB1 SER 199 HB2 0.02 0.05 0.08 -0.04 3.95 4.05 3k2mB1 SER 199 HB3 0.02 0.02 0.13 -0.04 3.93 4.06 3k2mB1 ASP 200 H 0.02 0.00 -0.18 -0.55 8.40 7.70 3k2mB1 ASP 200 HA 0.02 0.20 0.54 -0.75 4.63 4.63 3k2mB1 ASP 200 HB2 0.01 0.05 0.12 -0.04 2.71 2.84 3k2mB1 ASP 200 HB3 0.00 0.00 0.04 -0.04 2.70 2.70 3k2mB1 GLY 201 H 0.05 0.40 -0.60 -0.55 8.43 7.73 3k2mB1 GLY 201 HA2 0.04 0.08 0.23 -0.51 4.01 3.86 3k2mB1 GLY 201 HA3 0.04 0.15 0.69 -0.51 4.01 4.38 3k2mB1 LYS 202 H 0.05 -0.09 -0.27 -0.55 8.42 7.55 3k2mB1 LYS 202 HA 0.07 0.21 0.50 -0.75 4.32 4.35 3k2mB1 LYS 202 HB2 0.04 -0.12 -0.06 -0.04 1.87 1.69 3k2mB1 LYS 202 HB3 0.04 -0.00 -0.06 -0.04 1.79 1.72 3k2mB1 LYS 202 HG2 0.01 0.01 -0.24 -0.04 1.46 1.21 3k2mB1 LYS 202 HG3 0.01 -0.01 -0.15 -0.04 1.46 1.27 3k2mB1 LYS 202 HD2 -0.05 -0.05 -0.11 -0.04 1.69 1.45 3k2mB1 LYS 202 HD3 -0.08 0.02 -0.24 -0.04 1.68 1.34 3k2mB1 LYS 202 HE2 -0.06 0.02 -0.08 -0.04 2.99 2.83 3k2mB1 LYS 202 HE3 -0.03 -0.01 -0.11 -0.04 2.99 2.80 3k2mB1 LEU 203 H 0.14 0.66 0.36 -0.55 8.37 8.99 3k2mB1 LEU 203 HA 0.09 0.43 0.96 -0.75 4.35 5.07 3k2mB1 LEU 203 HB2 0.14 -0.12 -0.08 -0.04 1.64 1.54 3k2mB1 LEU 203 HB3 0.07 0.02 -0.03 -0.04 1.64 1.65 3k2mB1 LEU 203 HG 0.09 0.08 -0.11 -0.04 1.64 1.66 3k2mB1 LEU 203 HD13 0.08 -0.05 -0.18 -0.04 0.93 0.74 3k2mB1 LEU 203 HD23 0.05 0.03 -0.19 -0.04 0.89 0.75 3k2mB1 TYR 204 H -0.13 0.61 0.29 -0.55 8.29 8.51 3k2mB1 TYR 204 HA 0.17 0.07 0.60 -0.75 4.56 4.65 3k2mB1 TYR 204 HB2 0.06 0.27 -0.03 -0.04 3.06 3.32 3k2mB1 TYR 204 HB3 0.02 -0.00 -0.26 -0.04 2.98 2.70 3k2mB1 TYR 204 HD2 0.03 -0.04 -0.77 -0.04 7.15 6.33 3k2mB1 TYR 204 HE2 0.02 -0.04 -0.29 -0.04 6.85 6.50 3k2mB1 VAL 205 H 0.25 0.15 0.21 -0.55 8.24 8.30 3k2mB1 VAL 205 HA 0.00 0.26 0.90 -0.75 4.13 4.54 3k2mB1 VAL 205 HB -0.18 0.00 0.18 -0.04 2.12 2.08 3k2mB1 VAL 205 HG13 -0.21 0.00 -0.10 -0.04 0.97 0.63 3k2mB1 VAL 205 HG23 -0.12 0.02 -0.09 -0.04 0.95 0.73 3k2mB1 SER 206 H 0.23 0.13 0.21 -0.55 8.46 8.48 3k2mB1 SER 206 HA 0.15 0.17 0.84 -0.75 4.49 4.90 3k2mB1 SER 206 HB2 0.18 0.05 0.18 -0.04 3.95 4.32 3k2mB1 SER 206 HB3 0.08 -0.14 0.06 -0.04 3.93 3.88 3k2mB1 SER 207 H 0.04 0.17 0.10 -0.55 8.46 8.23 3k2mB1 SER 207 HA -0.69 0.13 0.04 -0.75 4.49 3.22 3k2mB1 SER 207 HB2 -0.26 0.01 0.01 -0.04 3.95 3.67 3k2mB1 SER 207 HB3 -0.04 0.05 0.03 -0.04 3.93 3.93 3k2mB1 GLU 208 H -0.06 0.05 -0.22 -0.55 8.60 7.82 3k2mB1 GLU 208 HA -0.14 0.13 0.43 -0.75 4.29 3.96 3k2mB1 GLU 208 HB2 -0.04 0.01 -0.00 -0.04 2.09 2.01 3k2mB1 GLU 208 HB3 -0.07 0.03 0.10 -0.04 1.99 2.01 3k2mB1 GLU 208 HG2 -0.06 -0.10 -0.03 -0.04 2.34 2.11 3k2mB1 GLU 208 HG3 -0.04 0.02 -0.00 -0.04 2.34 2.28 3k2mB1 SER 209 H -0.09 0.36 -0.63 -0.55 8.46 7.55 3k2mB1 SER 209 HA -0.34 0.16 0.87 -0.75 4.49 4.42 3k2mB1 SER 209 HB2 0.10 -0.04 0.15 -0.04 3.95 4.12 3k2mB1 SER 209 HB3 -0.16 0.02 0.04 -0.04 3.93 3.79 3k2mB1 ARG 210 H -0.50 0.18 0.06 -0.55 8.46 7.65 3k2mB1 ARG 210 HA -0.08 0.39 0.93 -0.75 4.34 4.83 3k2mB1 ARG 210 HB2 -0.22 -0.04 -0.04 -0.04 1.90 1.56 3k2mB1 ARG 210 HB3 -0.06 -0.07 -0.11 -0.04 1.80 1.51 3k2mB1 ARG 210 HG2 -0.23 0.05 -0.34 -0.04 1.67 1.11 3k2mB1 ARG 210 HG3 -0.30 0.03 -0.34 -0.04 1.67 1.02 3k2mB1 ARG 210 HD2 -0.20 -0.04 -0.08 -0.04 3.22 2.85 3k2mB1 ARG 210 HD3 -0.15 -0.11 -0.15 -0.04 3.22 2.76 3k2mB1 PHE 211 H 0.11 0.55 0.35 -0.55 8.34 8.79 3k2mB1 PHE 211 HA -0.02 0.16 0.89 -0.75 4.62 4.89 3k2mB1 PHE 211 HB2 0.01 0.06 -0.00 -0.04 3.15 3.17 3k2mB1 PHE 211 HB3 -0.01 -0.18 0.06 -0.04 3.06 2.90 3k2mB1 PHE 211 HD2 -0.02 0.01 -0.07 -0.04 7.28 7.16 3k2mB1 PHE 211 HE2 -0.20 0.03 -0.09 -0.04 7.38 7.09 3k2mB1 PHE 211 HZ -1.27 -0.00 -0.08 -0.04 7.32 5.93 3k2mB1 ASN 212 H 0.16 0.15 0.19 -0.55 8.53 8.48 3k2mB1 ASN 212 HA 0.07 0.14 0.48 -0.75 4.76 4.69 3k2mB1 ASN 212 HB2 0.07 -0.05 0.14 -0.04 2.88 3.00 3k2mB1 ASN 212 HB3 0.06 0.04 0.01 -0.04 2.79 2.85 3k2mB1 ASN 212 HD21 0.02 0.03 0.00 -0.04 7.03 7.04 3k2mB1 ASN 212 HD22 0.03 -0.00 0.01 -0.04 7.74 7.74 3k2mB1 THR 213 H 0.13 0.04 0.02 -0.55 8.28 7.93 3k2mB1 THR 213 HA 0.08 0.34 0.93 -0.75 4.39 4.99 3k2mB1 THR 213 HB 0.10 -0.02 0.12 -0.04 4.32 4.48 3k2mB1 THR 213 HG23 0.07 0.05 -0.13 -0.04 1.22 1.16 3k2mB1 LEU 214 H 0.10 0.26 0.13 -0.55 8.37 8.31 3k2mB1 LEU 214 HA 0.01 0.13 0.42 -0.75 4.35 4.15 3k2mB1 LEU 214 HB2 0.12 0.10 0.10 -0.04 1.64 1.91 3k2mB1 LEU 214 HB3 0.21 -0.03 0.09 -0.04 1.64 1.87 3k2mB1 LEU 214 HG 0.05 -0.02 -0.18 -0.04 1.64 1.44 3k2mB1 LEU 214 HD13 0.06 0.01 -0.03 -0.04 0.93 0.93 3k2mB1 LEU 214 HD23 0.40 0.02 -0.06 -0.04 0.89 1.21 3k2mB1 ALA 215 H 0.16 0.10 -0.12 -0.55 8.40 8.00 3k2mB1 ALA 215 HA 0.02 0.10 0.38 -0.75 4.34 4.09 3k2mB1 ALA 215 HB3 0.29 0.02 0.05 -0.04 1.41 1.73 3k2mB1 GLU 216 H 0.01 0.04 -0.26 -0.55 8.60 7.83 3k2mB1 GLU 216 HA -0.09 0.08 0.39 -0.75 4.29 3.92 3k2mB1 GLU 216 HB2 0.04 -0.01 0.12 -0.04 2.09 2.20 3k2mB1 GLU 216 HB3 -0.00 0.07 0.02 -0.04 1.99 2.03 3k2mB1 GLU 216 HG2 0.01 0.09 0.03 -0.04 2.34 2.43 3k2mB1 GLU 216 HG3 0.03 -0.08 0.02 -0.04 2.34 2.28 3k2mB1 LEU 217 H -0.21 0.36 -0.18 -0.55 8.37 7.80 3k2mB1 LEU 217 HA -1.07 0.05 0.42 -0.75 4.35 3.01 3k2mB1 LEU 217 HB2 0.01 0.01 0.03 -0.04 1.64 1.65 3k2mB1 LEU 217 HB3 -0.14 0.10 0.10 -0.04 1.64 1.65 3k2mB1 LEU 217 HG -0.02 0.02 -0.22 -0.04 1.64 1.39 3k2mB1 LEU 217 HD13 0.34 -0.01 0.03 -0.04 0.93 1.25 3k2mB1 LEU 217 HD23 0.06 -0.01 -0.20 -0.04 0.89 0.70 3k2mB1 VAL 218 H -0.42 0.54 -0.14 -0.55 8.24 7.66 3k2mB1 VAL 218 HA -0.44 0.03 0.42 -0.75 4.13 3.39 3k2mB1 VAL 218 HB -1.05 0.06 0.13 -0.04 2.12 1.22 3k2mB1 VAL 218 HG13 -0.94 -0.01 -0.15 -0.04 0.97 -0.16 3k2mB1 VAL 218 HG23 -1.09 0.01 -0.05 -0.04 0.95 -0.22 3k2mB1 HIS 219 H -0.18 0.56 -0.04 -0.55 8.41 8.20 3k2mB1 HIS 219 HA -0.17 0.05 0.38 -0.75 4.63 4.14 3k2mB1 HIS 219 HB2 -0.07 -0.03 0.08 -0.04 3.26 3.20 3k2mB1 HIS 219 HB3 -0.16 0.03 0.15 -0.04 3.20 3.18 3k2mB1 HIS 219 HD2 -0.06 -0.00 -0.13 -0.04 6.97 6.73 3k2mB1 HIS 219 HE1 -0.02 0.00 -0.02 -0.04 7.75 7.67 3k2mB1 HIS 220 H -0.27 0.54 -0.17 -0.55 8.41 7.97 3k2mB1 HIS 220 HA -0.32 -0.01 0.44 -0.75 4.63 3.99 3k2mB1 HIS 220 HB2 -0.42 -0.04 0.10 -0.04 3.26 2.86 3k2mB1 HIS 220 HB3 -0.81 0.13 0.18 -0.04 3.20 2.66 3k2mB1 HIS 220 HD2 -1.19 0.03 -0.06 -0.04 6.97 5.70 3k2mB1 HIS 220 HE1 -0.06 -0.04 -0.04 -0.04 7.75 7.57 3k2mB1 HIS 221 H -0.29 0.46 -0.08 -0.55 8.41 7.95 3k2mB1 HIS 221 HA -0.44 0.39 0.52 -0.75 4.63 4.35 3k2mB1 HIS 221 HB2 -0.35 0.04 0.11 -0.04 3.26 3.02 3k2mB1 HIS 221 HB3 -0.35 -0.07 0.12 -0.04 3.20 2.87 3k2mB1 HIS 221 HD2 -0.10 0.08 0.04 -0.04 6.97 6.94 3k2mB1 HIS 221 HE1 0.04 0.16 0.10 -0.04 7.75 8.01 3k2mB1 SER 222 H -0.35 0.43 -0.35 -0.55 8.46 7.64 3k2mB1 SER 222 HA -0.32 -0.01 0.68 -0.75 4.49 4.10 3k2mB1 SER 222 HB2 -0.20 0.08 0.15 -0.04 3.95 3.94 3k2mB1 SER 222 HB3 -0.27 0.01 0.12 -0.04 3.93 3.75 3k2mB1 THR 223 H -0.41 0.35 -0.26 -0.55 8.28 7.41 3k2mB1 THR 223 HA -0.26 0.09 0.66 -0.75 4.39 4.12 3k2mB1 THR 223 HB -0.34 0.11 0.19 -0.04 4.32 4.23 3k2mB1 THR 223 HG23 -0.16 -0.04 -0.05 -0.04 1.22 0.93 3k2mB1 VAL 224 H -0.46 0.61 0.19 -0.55 8.24 8.03 3k2mB1 VAL 224 HA -0.20 0.14 0.85 -0.75 4.13 4.17 3k2mB1 VAL 224 HB -0.17 -0.13 -0.02 -0.04 2.12 1.76 3k2mB1 VAL 224 HG13 -0.14 0.00 -0.12 -0.04 0.97 0.67 3k2mB1 VAL 224 HG23 -0.47 0.02 -0.03 -0.04 0.95 0.42 3k2mB1 ALA 225 H -0.15 0.12 0.00 -0.55 8.40 7.84 3k2mB1 ALA 225 HA -0.14 0.19 0.17 -0.75 4.34 3.82 3k2mB1 ALA 225 HB3 -0.15 0.03 -0.20 -0.04 1.41 1.05 3k2mB1 ASP 226 H -0.07 0.05 -0.12 -0.55 8.40 7.71 3k2mB1 ASP 226 HA 0.01 -0.01 0.24 -0.75 4.63 4.12 3k2mB1 ASP 226 HB2 -0.07 0.01 -0.33 -0.04 2.71 2.29 3k2mB1 ASP 226 HB3 0.21 0.14 -0.11 -0.04 2.70 2.91 3k2mB1 GLY 227 H -0.04 0.10 -0.24 -0.55 8.43 7.71 3k2mB1 GLY 227 HA2 -0.01 -0.03 0.29 -0.51 4.01 3.74 3k2mB1 GLY 227 HA3 -0.01 0.14 0.81 -0.51 4.01 4.45 3k2mB1 LEU 228 H -0.21 0.52 -0.31 -0.55 8.37 7.82 3k2mB1 LEU 228 HA -0.39 0.03 0.50 -0.75 4.35 3.74 3k2mB1 LEU 228 HB2 -0.32 0.14 0.04 -0.04 1.64 1.46 3k2mB1 LEU 228 HB3 -0.48 -0.09 0.10 -0.04 1.64 1.13 3k2mB1 LEU 228 HG -0.63 0.13 0.05 -0.04 1.64 1.16 3k2mB1 LEU 228 HD13 -0.52 0.00 0.02 -0.04 0.93 0.39 3k2mB1 LEU 228 HD23 -1.24 -0.03 -0.06 -0.04 0.89 -0.48 3k2mB1 ILE 229 H -0.14 0.11 0.09 -0.55 8.25 7.77 3k2mB1 ILE 229 HA -0.26 0.10 0.37 -0.75 4.18 3.64 3k2mB1 ILE 229 HB -0.51 0.01 0.07 -0.04 1.89 1.41 3k2mB1 ILE 229 HG12 -0.69 -0.02 -0.05 -0.04 1.49 0.68 3k2mB1 ILE 229 HG13 -0.30 0.01 0.07 -0.04 1.21 0.94 3k2mB1 ILE 229 HG23 -0.48 0.00 -0.10 -0.04 0.93 0.31 3k2mB1 ILE 229 HD13 -0.24 0.00 -0.04 -0.04 0.88 0.56 3k2mB1 THR 230 H -0.27 0.17 -0.18 -0.55 8.28 7.46 3k2mB1 THR 230 HA -0.27 0.10 0.38 -0.75 4.39 3.84 3k2mB1 THR 230 HB -0.80 0.03 -0.21 -0.04 4.32 3.30 3k2mB1 THR 230 HG23 0.01 0.04 -0.12 -0.04 1.22 1.11 3k2mB1 THR 231 H -0.14 0.08 0.05 -0.55 8.28 7.73 3k2mB1 THR 231 HA -0.21 0.23 0.51 -0.75 4.39 4.16 3k2mB1 THR 231 HB -0.25 0.24 -0.18 -0.04 4.32 4.09 3k2mB1 THR 231 HG23 -0.19 -0.00 -0.41 -0.04 1.22 0.58 3k2mB1 LEU 232 H -0.33 0.60 0.06 -0.55 8.37 8.16 3k2mB1 LEU 232 HA -0.31 0.08 0.57 -0.75 4.35 3.94 3k2mB1 LEU 232 HB2 -0.69 0.02 -0.01 -0.04 1.64 0.92 3k2mB1 LEU 232 HB3 -2.26 -0.04 -0.09 -0.04 1.64 -0.79 3k2mB1 LEU 232 HG -0.47 0.10 -0.13 -0.04 1.64 1.10 3k2mB1 LEU 232 HD13 -0.68 -0.01 -0.07 -0.04 0.93 0.13 3k2mB1 LEU 232 HD23 -0.55 -0.01 -0.17 -0.04 0.89 0.12 3k2mB1 HIS 233 H 0.11 0.39 0.28 -0.55 8.41 8.64 3k2mB1 HIS 233 HA -0.23 0.17 0.60 -0.75 4.63 4.42 3k2mB1 HIS 233 HB2 -0.27 -0.01 -0.01 -0.04 3.26 2.93 3k2mB1 HIS 233 HB3 -0.88 0.02 0.05 -0.04 3.20 2.35 3k2mB1 HIS 233 HD2 -0.40 0.01 0.09 -0.04 6.97 6.63 3k2mB1 HIS 233 HE1 -0.01 -0.05 -0.01 -0.04 7.75 7.64 3k2mB1 TYR 234 H 0.34 0.59 0.00 -0.55 8.29 8.68 3k2mB1 TYR 234 HA 0.16 0.26 0.90 -0.75 4.56 5.12 3k2mB1 TYR 234 HB2 0.07 -0.10 0.01 -0.04 3.06 3.00 3k2mB1 TYR 234 HB3 0.03 0.07 -0.04 -0.04 2.98 3.00 3k2mB1 TYR 234 HD2 -0.01 0.04 -0.14 -0.04 7.15 7.00 3k2mB1 TYR 234 HE2 -0.21 0.02 -0.02 -0.04 6.85 6.59 3k2mB1 PRO 235 HA -0.67 0.14 0.48 -0.51 4.44 3.89 3k2mB1 PRO 235 HB2 0.04 0.04 -0.12 -0.04 2.28 2.20 3k2mB1 PRO 235 HB3 -0.03 -0.02 -0.28 -0.04 2.02 1.65 3k2mB1 PRO 235 HG2 0.25 -0.03 -0.02 -0.04 2.03 2.19 3k2mB1 PRO 235 HG3 0.17 -0.03 -0.06 -0.04 2.03 2.07 3k2mB1 PRO 235 HD2 0.20 0.10 0.20 -0.04 3.68 4.14 3k2mB1 PRO 235 HD3 0.35 0.27 -0.13 -0.04 3.65 4.09 3k2mB1 ALA 236 H -0.11 0.51 0.41 -0.55 8.40 8.66 3k2mB1 ALA 236 HA 0.03 0.08 0.52 -0.75 4.34 4.22 3k2mB1 ALA 236 HB3 -0.05 -0.01 0.01 -0.04 1.41 1.31 3k2mB1 PRO 237 HA 0.03 0.08 0.57 -0.51 4.44 4.62 3k2mB1 PRO 237 HB2 0.02 -0.01 -0.01 -0.04 2.28 2.24 3k2mB1 PRO 237 HB3 0.02 0.01 0.10 -0.04 2.02 2.11 3k2mB1 PRO 237 HG2 0.02 0.02 0.08 -0.04 2.03 2.11 3k2mB1 PRO 237 HG3 0.01 0.03 0.08 -0.04 2.03 2.10 3k2mB1 PRO 237 HD2 0.03 0.12 0.20 -0.04 3.68 3.98 3k2mB1 PRO 237 HD3 0.02 0.16 0.19 -0.04 3.65 3.98 3k2mB1 LYS 238 H -0.03 0.13 0.07 -0.55 8.42 8.04 3k2mB1 LYS 238 HA -0.11 0.11 0.18 -0.75 4.32 3.75 3k2mB1 LYS 238 HB2 -0.01 0.01 0.03 -0.04 1.87 1.86 3k2mB1 LYS 238 HB3 -0.04 0.02 0.07 -0.04 1.79 1.80 3k2mB1 LYS 238 HG2 0.01 -0.05 -0.09 -0.04 1.46 1.29 3k2mB1 LYS 238 HG3 0.03 0.06 -0.17 -0.04 1.46 1.33 3k2mB1 LYS 238 HD2 0.00 0.00 -0.02 -0.04 1.69 1.64 3k2mB1 LYS 238 HD3 -0.01 -0.00 -0.01 -0.04 1.68 1.62 3k2mB1 LYS 238 HE2 0.01 0.00 -0.03 -0.04 2.99 2.92 3k2mB1 LYS 238 HE3 0.02 0.01 -0.04 -0.04 2.99 2.94