============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 21 rings ring int. center anis. iso. TYR 10 0.840 -10.664 -3.342 -5.133 -99.200 -91.000 TYR 20 0.840 5.656 0.671 -2.870 -99.200 -91.000 HIS 59 0.900 10.175 4.768 13.275 -99.200 -91.000 PHE 63 1.000 8.087 -0.465 8.624 -99.200 -91.000 PHE 81 1.000 -0.148 -7.551 6.599 -99.200 -91.000 HIS 87 0.900 -6.637 -4.494 15.644 -99.200 -91.000 PHE 89 1.000 -6.711 3.392 7.873 -99.200 -91.000 TRP 96 1.040 -3.714 11.491 1.534 -99.200 -91.000 TRP6 96 1.020 -4.601 9.709 0.266 -99.200 -91.000 PHE 105 1.000 4.219 -4.688 8.815 -99.200 -91.000 PHE 108 1.000 10.952 -4.294 6.005 -99.200 -91.000 HIS 112 0.900 10.069 -13.041 5.855 -99.200 -91.000 PHE 121 1.000 1.214 -18.802 1.612 -99.200 -91.000 TRP 140 1.040 -9.717 10.145 5.083 -99.200 -91.000 TRP6 140 1.020 -7.630 10.102 3.986 -99.200 -91.000 TRP 147 1.040 -4.155 5.604 -5.416 -99.200 -91.000 TRP6 147 1.020 -2.465 4.885 -3.937 -99.200 -91.000 PHE 150 1.000 0.256 9.144 -1.376 -99.200 -91.000 PHE 153 1.000 -1.254 16.090 3.645 -99.200 -91.000 PHE 154 1.000 2.322 11.924 1.714 -99.200 -91.000 HIS 155 0.900 4.268 18.671 -6.141 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2rocA16 GLY 147 HA2 0.00 -0.06 0.13 -0.51 4.01 3.57 2rocA16 GLY 147 HA3 -0.00 -0.05 0.20 -0.51 4.01 3.64 2rocA16 PRO 148 HA 0.00 0.18 0.48 -0.51 4.44 4.59 2rocA16 PRO 148 HB2 0.00 -0.23 0.22 -0.04 2.28 2.23 2rocA16 PRO 148 HB3 0.00 0.09 0.10 -0.04 2.02 2.17 2rocA16 PRO 148 HG2 0.00 -0.11 -0.10 -0.04 2.03 1.78 2rocA16 PRO 148 HG3 0.00 0.08 0.02 -0.04 2.03 2.10 2rocA16 PRO 148 HD2 0.00 0.13 -0.02 -0.04 3.68 3.75 2rocA16 PRO 148 HD3 0.00 0.13 0.09 -0.04 3.65 3.84 2rocA16 LEU 149 H 0.01 0.14 0.14 -0.55 8.37 8.11 2rocA16 LEU 149 HA 0.01 0.14 0.43 -0.75 4.35 4.18 2rocA16 LEU 149 HB2 0.01 -0.03 0.13 -0.04 1.64 1.70 2rocA16 LEU 149 HB3 0.01 0.04 0.06 -0.04 1.64 1.71 2rocA16 LEU 149 HG 0.01 -0.03 0.11 -0.04 1.64 1.68 2rocA16 LEU 149 HD13 0.01 0.01 0.04 -0.04 0.93 0.94 2rocA16 LEU 149 HD23 0.01 0.02 0.02 -0.04 0.89 0.90 2rocA16 GLY 150 H 0.01 0.06 -0.19 -0.55 8.43 7.76 2rocA16 GLY 150 HA2 0.01 0.14 0.59 -0.51 4.01 4.24 2rocA16 GLY 150 HA3 0.01 0.02 0.33 -0.51 4.01 3.86 2rocA16 SER 151 H 0.01 0.41 -0.90 -0.55 8.46 7.43 2rocA16 SER 151 HA 0.01 0.07 0.44 -0.75 4.49 4.25 2rocA16 SER 151 HB2 0.01 -0.10 -0.19 -0.04 3.95 3.62 2rocA16 SER 151 HB3 0.01 0.05 -0.10 -0.04 3.93 3.85 2rocA16 GLU 152 H 0.02 0.07 -0.53 -0.55 8.60 7.62 2rocA16 GLU 152 HA 0.04 0.13 0.71 -0.75 4.29 4.42 2rocA16 GLU 152 HB2 0.03 0.03 0.07 -0.04 2.09 2.17 2rocA16 GLU 152 HB3 0.05 -0.06 -0.11 -0.04 1.99 1.83 2rocA16 GLU 152 HG2 0.03 0.05 -0.11 -0.04 2.34 2.27 2rocA16 GLU 152 HG3 0.03 0.01 -0.02 -0.04 2.34 2.32 2rocA16 ASP 153 H 0.08 0.21 0.11 -0.55 8.40 8.25 2rocA16 ASP 153 HA 0.06 0.20 0.87 -0.75 4.63 5.01 2rocA16 ASP 153 HB2 0.04 0.20 0.03 -0.04 2.71 2.93 2rocA16 ASP 153 HB3 0.17 -0.08 0.20 -0.04 2.70 2.95 2rocA16 ASP 154 H 0.07 0.33 0.13 -0.55 8.40 8.38 2rocA16 ASP 154 HA 0.08 0.13 0.37 -0.75 4.63 4.46 2rocA16 ASP 154 HB2 0.07 0.05 0.07 -0.04 2.71 2.86 2rocA16 ASP 154 HB3 0.06 0.11 0.12 -0.04 2.70 2.95 2rocA16 LEU 155 H 0.12 0.14 -0.10 -0.55 8.37 7.97 2rocA16 LEU 155 HA 0.22 0.04 0.42 -0.75 4.35 4.28 2rocA16 LEU 155 HB2 0.11 0.04 0.09 -0.04 1.64 1.85 2rocA16 LEU 155 HB3 0.15 0.04 0.03 -0.04 1.64 1.82 2rocA16 LEU 155 HG 0.08 0.08 -0.03 -0.04 1.64 1.73 2rocA16 LEU 155 HD13 0.15 0.01 -0.13 -0.04 0.93 0.91 2rocA16 LEU 155 HD23 0.15 -0.01 0.04 -0.04 0.89 1.03 2rocA16 TYR 156 H 0.24 0.07 -0.23 -0.55 8.29 7.82 2rocA16 TYR 156 HA 0.12 0.05 0.36 -0.75 4.56 4.33 2rocA16 TYR 156 HB2 0.06 -0.02 0.09 -0.04 3.06 3.15 2rocA16 TYR 156 HB3 0.06 0.09 0.10 -0.04 2.98 3.18 2rocA16 TYR 156 HD2 0.06 -0.01 -0.05 -0.04 7.15 7.11 2rocA16 TYR 156 HE2 0.05 0.03 -0.05 -0.04 6.85 6.83 2rocA16 ARG 157 H 0.17 0.66 -0.08 -0.55 8.46 8.65 2rocA16 ARG 157 HA 0.00 0.04 0.42 -0.75 4.34 4.05 2rocA16 ARG 157 HB2 0.07 0.04 0.14 -0.04 1.90 2.10 2rocA16 ARG 157 HB3 0.04 0.03 0.05 -0.04 1.80 1.87 2rocA16 ARG 157 HG2 0.13 0.21 0.05 -0.04 1.67 2.02 2rocA16 ARG 157 HG3 0.07 -0.01 -0.04 -0.04 1.67 1.65 2rocA16 ARG 157 HD2 0.06 0.03 0.01 -0.04 3.22 3.28 2rocA16 ARG 157 HD3 0.15 -0.05 -0.06 -0.04 3.22 3.22 2rocA16 GLN 158 H 0.09 0.60 -0.07 -0.55 8.47 8.55 2rocA16 GLN 158 HA -0.04 0.05 0.51 -0.75 4.36 4.12 2rocA16 GLN 158 HB2 0.07 0.14 0.18 -0.04 2.15 2.50 2rocA16 GLN 158 HB3 0.21 0.03 0.23 -0.04 2.02 2.46 2rocA16 GLN 158 HG2 -0.16 -0.03 -0.19 -0.04 2.40 1.98 2rocA16 GLN 158 HG3 -0.20 -0.09 -0.06 -0.04 2.39 2.01 2rocA16 GLN 158 HE21 -0.03 0.17 -0.51 -0.04 6.97 6.56 2rocA16 GLN 158 HE22 0.06 -0.17 -0.03 -0.04 7.69 7.50 2rocA16 SER 159 H 0.24 0.75 -0.01 -0.55 8.46 8.89 2rocA16 SER 159 HA 0.25 -0.05 0.37 -0.75 4.49 4.31 2rocA16 SER 159 HB2 0.38 -0.01 -0.02 -0.04 3.95 4.27 2rocA16 SER 159 HB3 0.70 -0.06 0.08 -0.04 3.93 4.60 2rocA16 LEU 160 H -0.10 0.67 -0.12 -0.55 8.37 8.28 2rocA16 LEU 160 HA -0.12 -0.01 0.36 -0.75 4.35 3.83 2rocA16 LEU 160 HB2 -0.34 0.42 0.22 -0.04 1.64 1.91 2rocA16 LEU 160 HB3 -0.13 0.02 0.04 -0.04 1.64 1.53 2rocA16 LEU 160 HG -0.13 -0.04 -0.01 -0.04 1.64 1.42 2rocA16 LEU 160 HD13 -0.56 -0.01 0.01 -0.04 0.93 0.33 2rocA16 LEU 160 HD23 -0.12 -0.01 -0.04 -0.04 0.89 0.69 2rocA16 GLU 161 H -0.09 0.59 -0.18 -0.55 8.60 8.38 2rocA16 GLU 161 HA -0.06 0.02 0.37 -0.75 4.29 3.86 2rocA16 GLU 161 HB2 -0.07 0.36 0.19 -0.04 2.09 2.53 2rocA16 GLU 161 HB3 -0.11 -0.10 -0.03 -0.04 1.99 1.71 2rocA16 GLU 161 HG2 -0.04 0.06 -0.26 -0.04 2.34 2.06 2rocA16 GLU 161 HG3 -0.05 -0.08 -0.07 -0.04 2.34 2.09 2rocA16 ILE 162 H -0.22 0.73 -0.02 -0.55 8.25 8.18 2rocA16 ILE 162 HA -0.23 -0.03 0.38 -0.75 4.18 3.54 2rocA16 ILE 162 HB -0.80 0.09 0.15 -0.04 1.89 1.29 2rocA16 ILE 162 HG12 -0.45 -0.07 0.05 -0.04 1.49 0.97 2rocA16 ILE 162 HG13 -0.44 0.21 0.12 -0.04 1.21 1.06 2rocA16 ILE 162 HG23 -0.82 -0.02 -0.14 -0.04 0.93 -0.08 2rocA16 ILE 162 HD13 -1.32 -0.05 -0.11 -0.04 0.88 -0.65 2rocA16 ILE 163 H -0.11 0.78 -0.05 -0.55 8.25 8.31 2rocA16 ILE 163 HA 0.09 0.00 0.41 -0.75 4.18 3.93 2rocA16 ILE 163 HB 0.05 0.13 0.11 -0.04 1.89 2.14 2rocA16 ILE 163 HG12 0.21 -0.05 0.00 -0.04 1.49 1.61 2rocA16 ILE 163 HG13 0.18 0.05 0.06 -0.04 1.21 1.46 2rocA16 ILE 163 HG23 0.12 -0.01 -0.09 -0.04 0.93 0.91 2rocA16 ILE 163 HD13 0.23 -0.02 -0.06 -0.04 0.88 0.99 2rocA16 SER 164 H -0.03 0.58 -0.20 -0.55 8.46 8.26 2rocA16 SER 164 HA 0.00 -0.01 0.42 -0.75 4.49 4.15 2rocA16 SER 164 HB2 -0.03 0.08 0.19 -0.04 3.95 4.14 2rocA16 SER 164 HB3 -0.02 -0.07 0.01 -0.04 3.93 3.81 2rocA16 ARG 165 H -0.03 0.73 -0.05 -0.55 8.46 8.56 2rocA16 ARG 165 HA -0.01 0.01 0.42 -0.75 4.34 4.01 2rocA16 ARG 165 HB2 -0.03 0.08 0.15 -0.04 1.90 2.06 2rocA16 ARG 165 HB3 -0.01 -0.07 -0.01 -0.04 1.80 1.67 2rocA16 ARG 165 HG2 -0.05 0.25 0.01 -0.04 1.67 1.83 2rocA16 ARG 165 HG3 -0.04 -0.08 -0.11 -0.04 1.67 1.39 2rocA16 ARG 165 HD2 -0.03 -0.03 -0.06 -0.04 3.22 3.07 2rocA16 ARG 165 HD3 -0.02 -0.01 0.00 -0.04 3.22 3.15 2rocA16 TYR 166 H 0.09 0.63 -0.11 -0.55 8.29 8.35 2rocA16 TYR 166 HA -0.02 -0.01 0.37 -0.75 4.56 4.15 2rocA16 TYR 166 HB2 -0.05 0.03 0.11 -0.04 3.06 3.11 2rocA16 TYR 166 HB3 -0.01 0.08 0.15 -0.04 2.98 3.16 2rocA16 TYR 166 HD2 0.04 -0.00 -0.03 -0.04 7.15 7.11 2rocA16 TYR 166 HE2 0.08 -0.01 -0.12 -0.04 6.85 6.77 2rocA16 LEU 167 H 0.06 0.72 -0.14 -0.55 8.37 8.47 2rocA16 LEU 167 HA -0.16 0.01 0.43 -0.75 4.35 3.88 2rocA16 LEU 167 HB2 -0.00 0.10 0.20 -0.04 1.64 1.89 2rocA16 LEU 167 HB3 -0.03 -0.06 -0.00 -0.04 1.64 1.50 2rocA16 LEU 167 HG 0.05 0.04 -0.02 -0.04 1.64 1.66 2rocA16 LEU 167 HD13 -0.00 -0.02 -0.05 -0.04 0.93 0.82 2rocA16 LEU 167 HD23 0.06 -0.03 -0.06 -0.04 0.89 0.81 2rocA16 ARG 168 H -0.02 0.64 -0.10 -0.55 8.46 8.43 2rocA16 ARG 168 HA -0.04 -0.03 0.33 -0.75 4.34 3.85 2rocA16 ARG 168 HB2 -0.02 0.15 0.23 -0.04 1.90 2.22 2rocA16 ARG 168 HB3 -0.02 -0.05 -0.01 -0.04 1.80 1.67 2rocA16 ARG 168 HG2 -0.02 0.09 0.07 -0.04 1.67 1.76 2rocA16 ARG 168 HG3 -0.02 -0.06 -0.02 -0.04 1.67 1.53 2rocA16 ARG 168 HD2 -0.02 -0.00 0.01 -0.04 3.22 3.17 2rocA16 ARG 168 HD3 -0.02 -0.03 0.00 -0.04 3.22 3.13 2rocA16 GLU 169 H -0.04 0.58 -0.15 -0.55 8.60 8.45 2rocA16 GLU 169 HA -0.03 -0.05 0.46 -0.75 4.29 3.92 2rocA16 GLU 169 HB2 -0.03 0.03 0.15 -0.04 2.09 2.19 2rocA16 GLU 169 HB3 -0.00 0.21 0.03 -0.04 1.99 2.19 2rocA16 GLU 169 HG2 0.00 -0.04 0.05 -0.04 2.34 2.31 2rocA16 GLU 169 HG3 0.00 0.27 0.14 -0.04 2.34 2.71 2rocA16 GLN 170 H -0.17 0.51 -0.03 -0.55 8.47 8.24 2rocA16 GLN 170 HA -0.08 0.05 0.38 -0.75 4.36 3.96 2rocA16 GLN 170 HB2 -0.28 0.06 0.13 -0.04 2.15 2.01 2rocA16 GLN 170 HB3 -0.14 -0.04 0.02 -0.04 2.02 1.82 2rocA16 GLN 170 HG2 -0.28 0.01 0.06 -0.04 2.40 2.16 2rocA16 GLN 170 HG3 -0.80 -0.05 0.01 -0.04 2.39 1.51 2rocA16 GLN 170 HE21 -0.05 -0.02 -0.04 -0.04 6.97 6.82 2rocA16 GLN 170 HE22 0.07 -0.03 -0.03 -0.04 7.69 7.66 2rocA16 ALA 171 H -0.09 0.61 -0.17 -0.55 8.40 8.20 2rocA16 ALA 171 HA -0.08 0.05 0.43 -0.75 4.34 3.99 2rocA16 ALA 171 HB3 -0.06 -0.03 -0.04 -0.04 1.41 1.24 2rocA16 THR 172 H -0.05 0.47 -0.09 -0.55 8.28 8.06 2rocA16 THR 172 HA -0.04 0.09 0.56 -0.75 4.39 4.25 2rocA16 THR 172 HB -0.03 -0.06 0.08 -0.04 4.32 4.27 2rocA16 THR 172 HG23 -0.03 -0.02 0.03 -0.04 1.22 1.16 2rocA16 GLY 173 H -0.04 0.21 -0.36 -0.55 8.43 7.69 2rocA16 GLY 173 HA2 -0.03 0.04 0.21 -0.51 4.01 3.72 2rocA16 GLY 173 HA3 -0.03 0.13 0.75 -0.51 4.01 4.36 2rocA16 SER 174 H -0.03 0.80 0.24 -0.55 8.46 8.93 2rocA16 SER 174 HA -0.01 0.09 0.91 -0.75 4.49 4.73 2rocA16 SER 174 HB2 -0.01 0.01 -0.00 -0.04 3.95 3.90 2rocA16 SER 174 HB3 -0.02 0.06 0.18 -0.04 3.93 4.10 2rocA16 LYS 175 H 0.00 0.16 0.13 -0.55 8.42 8.15 2rocA16 LYS 175 HA 0.02 0.19 0.61 -0.75 4.32 4.39 2rocA16 LYS 175 HB2 0.01 0.05 -0.00 -0.04 1.87 1.89 2rocA16 LYS 175 HB3 0.01 -0.02 -0.01 -0.04 1.79 1.73 2rocA16 LYS 175 HG2 0.02 0.00 -0.02 -0.04 1.46 1.42 2rocA16 LYS 175 HG3 0.03 -0.04 0.00 -0.04 1.46 1.41 2rocA16 LYS 175 HD2 0.05 -0.04 -0.01 -0.04 1.69 1.65 2rocA16 LYS 175 HD3 0.04 0.05 0.07 -0.04 1.68 1.80 2rocA16 LYS 175 HE2 0.02 0.02 -0.14 -0.04 2.99 2.85 2rocA16 LYS 175 HE3 0.03 -0.01 -0.05 -0.04 2.99 2.91 2rocA16 ASP 176 H 0.01 -0.01 -0.09 -0.55 8.40 7.77 2rocA16 ASP 176 HA 0.02 0.06 0.51 -0.75 4.63 4.46 2rocA16 ASP 176 HB2 0.01 0.06 -0.07 -0.04 2.71 2.66 2rocA16 ASP 176 HB3 0.01 0.00 0.05 -0.04 2.70 2.72 2rocA16 SER 177 H 0.02 0.11 0.13 -0.55 8.46 8.17 2rocA16 SER 177 HA 0.04 0.11 0.60 -0.75 4.49 4.48 2rocA16 SER 177 HB2 0.02 0.01 -0.03 -0.04 3.95 3.91 2rocA16 SER 177 HB3 0.04 0.05 0.03 -0.04 3.93 4.01 2rocA16 LYS 178 H 0.01 0.14 0.10 -0.55 8.42 8.12 2rocA16 LYS 178 HA -0.00 0.12 0.37 -0.75 4.32 4.05 2rocA16 LYS 178 HB2 -0.01 -0.08 -0.03 -0.04 1.87 1.71 2rocA16 LYS 178 HB3 -0.01 0.04 0.01 -0.04 1.79 1.78 2rocA16 LYS 178 HG2 0.00 0.05 0.06 -0.04 1.46 1.53 2rocA16 LYS 178 HG3 -0.01 0.00 0.01 -0.04 1.46 1.42 2rocA16 LYS 178 HD2 -0.01 -0.01 -0.03 -0.04 1.69 1.60 2rocA16 LYS 178 HD3 -0.00 -0.00 -0.14 -0.04 1.68 1.49 2rocA16 LYS 178 HE2 -0.01 -0.00 -0.05 -0.04 2.99 2.89 2rocA16 LYS 178 HE3 -0.01 -0.02 -0.06 -0.04 2.99 2.86 2rocA16 PRO 179 HA -0.02 0.07 0.44 -0.51 4.44 4.42 2rocA16 PRO 179 HB2 -0.01 -0.08 0.12 -0.04 2.28 2.27 2rocA16 PRO 179 HB3 -0.01 0.09 0.12 -0.04 2.02 2.18 2rocA16 PRO 179 HG2 -0.01 -0.00 0.16 -0.04 2.03 2.13 2rocA16 PRO 179 HG3 -0.01 0.08 0.10 -0.04 2.03 2.17 2rocA16 PRO 179 HD2 -0.01 0.09 0.18 -0.04 3.68 3.90 2rocA16 PRO 179 HD3 -0.01 0.21 0.18 -0.04 3.65 3.99 2rocA16 LEU 180 H -0.04 0.27 0.19 -0.55 8.37 8.24 2rocA16 LEU 180 HA -0.06 0.11 0.32 -0.75 4.35 3.97 2rocA16 LEU 180 HB2 -0.07 0.01 0.01 -0.04 1.64 1.54 2rocA16 LEU 180 HB3 -0.11 -0.14 0.17 -0.04 1.64 1.52 2rocA16 LEU 180 HG -0.07 0.12 -0.07 -0.04 1.64 1.58 2rocA16 LEU 180 HD13 -0.07 0.00 -0.17 -0.04 0.93 0.65 2rocA16 LEU 180 HD23 -0.19 -0.02 -0.01 -0.04 0.89 0.63 2rocA16 GLY 181 H -0.03 0.53 -0.77 -0.55 8.43 7.62 2rocA16 GLY 181 HA2 -0.02 0.06 0.31 -0.51 4.01 3.85 2rocA16 GLY 181 HA3 -0.02 0.10 0.23 -0.51 4.01 3.81 2rocA16 GLU 182 H -0.03 0.10 -0.38 -0.55 8.60 7.73 2rocA16 GLU 182 HA -0.02 0.16 0.53 -0.75 4.29 4.22 2rocA16 GLU 182 HB2 -0.03 0.02 -0.10 -0.04 2.09 1.93 2rocA16 GLU 182 HB3 -0.02 0.04 0.05 -0.04 1.99 2.02 2rocA16 GLU 182 HG2 -0.02 0.05 -0.01 -0.04 2.34 2.31 2rocA16 GLU 182 HG3 -0.02 -0.05 0.01 -0.04 2.34 2.23 2rocA16 ALA 183 H -0.05 0.12 -0.31 -0.55 8.40 7.61 2rocA16 ALA 183 HA -0.05 0.17 0.73 -0.75 4.34 4.44 2rocA16 ALA 183 HB3 -0.15 -0.02 0.10 -0.04 1.41 1.31 2rocA16 GLY 184 H -0.05 0.76 0.23 -0.55 8.43 8.82 2rocA16 GLY 184 HA2 -0.01 0.15 0.22 -0.51 4.01 3.87 2rocA16 GLY 184 HA3 -0.01 0.02 0.61 -0.51 4.01 4.12 2rocA16 ALA 185 H 0.01 0.21 0.17 -0.55 8.40 8.23 2rocA16 ALA 185 HA -0.01 0.18 0.57 -0.75 4.34 4.33 2rocA16 ALA 185 HB3 0.00 0.04 0.10 -0.04 1.41 1.52 2rocA16 ALA 186 H 0.02 0.11 0.02 -0.55 8.40 8.01 2rocA16 ALA 186 HA 0.03 0.18 0.43 -0.75 4.34 4.22 2rocA16 ALA 186 HB3 0.09 0.04 -0.03 -0.04 1.41 1.47 2rocA16 GLY 187 H -0.03 0.07 -0.58 -0.55 8.43 7.34 2rocA16 GLY 187 HA2 -0.19 0.03 0.26 -0.51 4.01 3.59 2rocA16 GLY 187 HA3 -0.16 0.13 0.18 -0.51 4.01 3.64 2rocA16 ARG 188 H -0.03 0.31 -0.52 -0.55 8.46 7.66 2rocA16 ARG 188 HA -0.04 0.05 0.40 -0.75 4.34 4.00 2rocA16 ARG 188 HB2 -0.02 0.07 0.14 -0.04 1.90 2.06 2rocA16 ARG 188 HB3 -0.01 0.03 0.12 -0.04 1.80 1.89 2rocA16 ARG 188 HG2 -0.00 0.05 0.01 -0.04 1.67 1.68 2rocA16 ARG 188 HG3 -0.01 -0.00 -0.03 -0.04 1.67 1.59 2rocA16 ARG 188 HD2 -0.02 -0.05 0.03 -0.04 3.22 3.14 2rocA16 ARG 188 HD3 -0.01 0.05 0.00 -0.04 3.22 3.22 2rocA16 ARG 189 H 0.00 0.25 -0.08 -0.55 8.46 8.08 2rocA16 ARG 189 HA 0.02 0.06 0.50 -0.75 4.34 4.16 2rocA16 ARG 189 HB2 0.02 0.00 0.14 -0.04 1.90 2.02 2rocA16 ARG 189 HB3 0.03 0.02 -0.03 -0.04 1.80 1.77 2rocA16 ARG 189 HG2 0.05 -0.05 0.05 -0.04 1.67 1.68 2rocA16 ARG 189 HG3 0.07 0.12 0.02 -0.04 1.67 1.84 2rocA16 ARG 189 HD2 0.06 0.02 -0.03 -0.04 3.22 3.23 2rocA16 ARG 189 HD3 0.03 -0.18 0.11 -0.04 3.22 3.15 2rocA16 ALA 190 H 0.04 0.52 -0.19 -0.55 8.40 8.22 2rocA16 ALA 190 HA 0.33 0.04 0.36 -0.75 4.34 4.32 2rocA16 ALA 190 HB3 0.21 -0.00 0.01 -0.04 1.41 1.58 2rocA16 LEU 191 H -0.08 0.74 -0.13 -0.55 8.37 8.36 2rocA16 LEU 191 HA -0.19 0.03 0.48 -0.75 4.35 3.92 2rocA16 LEU 191 HB2 -0.17 -0.01 0.13 -0.04 1.64 1.55 2rocA16 LEU 191 HB3 -0.06 0.10 0.15 -0.04 1.64 1.78 2rocA16 LEU 191 HG -0.01 -0.03 -0.09 -0.04 1.64 1.47 2rocA16 LEU 191 HD13 -0.08 -0.01 0.04 -0.04 0.93 0.83 2rocA16 LEU 191 HD23 0.00 0.00 -0.03 -0.04 0.89 0.82 2rocA16 GLU 192 H -0.01 0.51 -0.09 -0.55 8.60 8.47 2rocA16 GLU 192 HA 0.02 0.04 0.36 -0.75 4.29 3.95 2rocA16 GLU 192 HB2 0.01 0.11 0.18 -0.04 2.09 2.34 2rocA16 GLU 192 HB3 0.02 0.02 0.24 -0.04 1.99 2.23 2rocA16 GLU 192 HG2 0.02 -0.01 0.02 -0.04 2.34 2.33 2rocA16 GLU 192 HG3 0.02 0.01 0.04 -0.04 2.34 2.37 2rocA16 THR 193 H 0.03 0.67 -0.16 -0.55 8.28 8.27 2rocA16 THR 193 HA 0.04 0.01 0.43 -0.75 4.39 4.11 2rocA16 THR 193 HB -0.11 0.03 0.02 -0.04 4.32 4.22 2rocA16 THR 193 HG23 0.07 -0.02 -0.01 -0.04 1.22 1.22 2rocA16 LEU 194 H 0.10 0.44 -0.28 -0.55 8.37 8.08 2rocA16 LEU 194 HA 0.12 -0.05 0.39 -0.75 4.35 4.05 2rocA16 LEU 194 HB2 0.04 0.30 0.21 -0.04 1.64 2.15 2rocA16 LEU 194 HB3 -0.39 0.07 0.14 -0.04 1.64 1.42 2rocA16 LEU 194 HG -0.38 -0.02 -0.04 -0.04 1.64 1.16 2rocA16 LEU 194 HD13 -0.02 -0.03 0.01 -0.04 0.93 0.86 2rocA16 LEU 194 HD23 -0.41 -0.01 -0.09 -0.04 0.89 0.34 2rocA16 ARG 195 H -0.05 0.75 -0.15 -0.55 8.46 8.46 2rocA16 ARG 195 HA 0.36 0.03 0.45 -0.75 4.34 4.43 2rocA16 ARG 195 HB2 0.10 0.07 0.14 -0.04 1.90 2.17 2rocA16 ARG 195 HB3 0.21 -0.00 0.02 -0.04 1.80 1.99 2rocA16 ARG 195 HG2 0.43 -0.06 0.01 -0.04 1.67 2.01 2rocA16 ARG 195 HG3 0.02 0.52 0.06 -0.04 1.67 2.22 2rocA16 ARG 195 HD2 0.08 -0.12 -0.15 -0.04 3.22 2.99 2rocA16 ARG 195 HD3 0.10 0.03 -0.04 -0.04 3.22 3.27 2rocA16 ARG 196 H 0.07 0.49 -0.06 -0.55 8.46 8.41 2rocA16 ARG 196 HA 0.07 0.04 0.38 -0.75 4.34 4.08 2rocA16 ARG 196 HB2 0.06 0.05 0.19 -0.04 1.90 2.17 2rocA16 ARG 196 HB3 0.05 -0.04 0.03 -0.04 1.80 1.80 2rocA16 ARG 196 HG2 0.04 -0.03 0.03 -0.04 1.67 1.67 2rocA16 ARG 196 HG3 0.05 0.09 0.13 -0.04 1.67 1.90 2rocA16 ARG 196 HD2 0.03 -0.03 -0.05 -0.04 3.22 3.13 2rocA16 ARG 196 HD3 0.03 0.00 -0.09 -0.04 3.22 3.12 2rocA16 VAL 197 H 0.12 0.71 -0.04 -0.55 8.24 8.48 2rocA16 VAL 197 HA 0.12 0.02 0.44 -0.75 4.13 3.96 2rocA16 VAL 197 HB 0.21 0.05 0.10 -0.04 2.12 2.44 2rocA16 VAL 197 HG13 0.27 -0.02 -0.10 -0.04 0.97 1.08 2rocA16 VAL 197 HG23 0.32 0.04 0.05 -0.04 0.95 1.32 2rocA16 GLY 198 H 0.15 0.54 -0.18 -0.55 8.43 8.40 2rocA16 GLY 198 HA2 0.15 -0.05 0.40 -0.51 4.01 4.01 2rocA16 GLY 198 HA3 0.24 0.15 0.35 -0.51 4.01 4.24 2rocA16 ASP 199 H 0.14 0.81 -0.04 -0.55 8.40 8.76 2rocA16 ASP 199 HA 0.06 0.00 0.38 -0.75 4.63 4.32 2rocA16 ASP 199 HB2 0.08 0.12 0.16 -0.04 2.71 3.03 2rocA16 ASP 199 HB3 0.05 -0.05 -0.02 -0.04 2.70 2.64 2rocA16 GLY 200 H 0.06 0.58 -0.27 -0.55 8.43 8.25 2rocA16 GLY 200 HA2 0.02 0.01 0.46 -0.51 4.01 3.98 2rocA16 GLY 200 HA3 0.04 0.06 0.35 -0.51 4.01 3.95 2rocA16 VAL 201 H 0.03 0.79 0.02 -0.55 8.24 8.53 2rocA16 VAL 201 HA 0.03 -0.02 0.48 -0.75 4.13 3.87 2rocA16 VAL 201 HB -0.01 0.10 0.11 -0.04 2.12 2.27 2rocA16 VAL 201 HG13 0.03 -0.02 -0.06 -0.04 0.97 0.88 2rocA16 VAL 201 HG23 0.09 0.06 0.04 -0.04 0.95 1.09 2rocA16 GLN 202 H -0.20 0.75 -0.10 -0.55 8.47 8.38 2rocA16 GLN 202 HA -1.29 -0.02 0.28 -0.75 4.36 2.58 2rocA16 GLN 202 HB2 -0.11 0.09 0.13 -0.04 2.15 2.22 2rocA16 GLN 202 HB3 -0.17 -0.04 -0.05 -0.04 2.02 1.73 2rocA16 GLN 202 HG2 -0.54 -0.06 -0.03 -0.04 2.40 1.73 2rocA16 GLN 202 HG3 -0.35 -0.02 0.00 -0.04 2.39 1.98 2rocA16 GLN 202 HE21 0.20 -0.13 0.02 -0.04 6.97 7.03 2rocA16 GLN 202 HE22 0.20 -0.04 -0.04 -0.04 7.69 7.76 2rocA16 ARG 203 H -0.09 0.46 -0.35 -0.55 8.46 7.92 2rocA16 ARG 203 HA -0.02 0.06 0.63 -0.75 4.34 4.25 2rocA16 ARG 203 HB2 -0.01 0.14 0.17 -0.04 1.90 2.16 2rocA16 ARG 203 HB3 0.00 -0.07 0.03 -0.04 1.80 1.72 2rocA16 ARG 203 HG2 0.02 -0.05 -0.05 -0.04 1.67 1.55 2rocA16 ARG 203 HG3 0.02 0.05 0.03 -0.04 1.67 1.73 2rocA16 ARG 203 HD2 0.03 -0.01 -0.01 -0.04 3.22 3.19 2rocA16 ARG 203 HD3 0.02 -0.02 0.01 -0.04 3.22 3.18 2rocA16 ASN 204 H -0.03 0.53 -0.03 -0.55 8.53 8.46 2rocA16 ASN 204 HA -0.01 0.03 0.49 -0.75 4.76 4.51 2rocA16 ASN 204 HB2 0.09 0.07 0.27 -0.04 2.88 3.28 2rocA16 ASN 204 HB3 0.15 -0.06 0.01 -0.04 2.79 2.85 2rocA16 ASN 204 HD21 0.03 0.55 0.02 -0.04 7.03 7.60 2rocA16 ASN 204 HD22 0.03 -0.09 0.01 -0.04 7.74 7.65 2rocA16 HIS 205 H 0.09 0.78 -0.02 -0.55 8.41 8.71 2rocA16 HIS 205 HA 0.03 0.15 0.85 -0.75 4.63 4.90 2rocA16 HIS 205 HB2 0.15 0.14 0.12 -0.04 3.26 3.63 2rocA16 HIS 205 HB3 0.17 -0.13 0.20 -0.04 3.20 3.39 2rocA16 HIS 205 HD2 0.03 -0.01 -0.07 -0.04 6.97 6.87 2rocA16 HIS 205 HE1 0.02 0.00 -0.01 -0.04 7.75 7.71 2rocA16 GLU 206 H -0.00 0.40 -0.76 -0.55 8.60 7.69 2rocA16 GLU 206 HA -0.07 0.21 0.44 -0.75 4.29 4.12 2rocA16 GLU 206 HB2 0.00 0.28 0.17 -0.04 2.09 2.51 2rocA16 GLU 206 HB3 0.04 -0.10 0.06 -0.04 1.99 1.95 2rocA16 GLU 206 HG2 0.14 -0.10 -0.02 -0.04 2.34 2.32 2rocA16 GLU 206 HG3 0.11 0.09 0.12 -0.04 2.34 2.62 2rocA16 THR 207 H 0.05 0.20 -0.12 -0.55 8.28 7.86 2rocA16 THR 207 HA 0.08 0.09 0.41 -0.75 4.39 4.21 2rocA16 THR 207 HB 0.04 0.03 -0.02 -0.04 4.32 4.32 2rocA16 THR 207 HG23 0.03 0.02 0.04 -0.04 1.22 1.27 2rocA16 ALA 208 H 0.12 0.11 -0.36 -0.55 8.40 7.72 2rocA16 ALA 208 HA 0.06 0.06 0.43 -0.75 4.34 4.13 2rocA16 ALA 208 HB3 0.14 0.04 0.07 -0.04 1.41 1.62 2rocA16 PHE 209 H 0.32 0.64 -0.04 -0.55 8.34 8.71 2rocA16 PHE 209 HA 0.01 0.01 0.40 -0.75 4.62 4.29 2rocA16 PHE 209 HB2 -0.27 0.15 0.20 -0.04 3.15 3.19 2rocA16 PHE 209 HB3 -0.73 -0.01 -0.01 -0.04 3.06 2.27 2rocA16 PHE 209 HD2 -0.27 0.08 0.00 -0.04 7.28 7.06 2rocA16 PHE 209 HE2 0.03 -0.04 -0.19 -0.04 7.38 7.14 2rocA16 PHE 209 HZ 0.01 -0.04 -0.08 -0.04 7.32 7.17 2rocA16 GLN 210 H 0.25 0.72 -0.01 -0.55 8.47 8.89 2rocA16 GLN 210 HA 0.38 0.03 0.42 -0.75 4.36 4.44 2rocA16 GLN 210 HB2 0.17 0.05 0.08 -0.04 2.15 2.41 2rocA16 GLN 210 HB3 0.17 -0.03 0.02 -0.04 2.02 2.14 2rocA16 GLN 210 HG2 0.43 -0.03 0.02 -0.04 2.40 2.78 2rocA16 GLN 210 HG3 0.38 0.16 0.14 -0.04 2.39 3.03 2rocA16 GLN 210 HE21 0.11 -0.02 -0.03 -0.04 6.97 6.99 2rocA16 GLN 210 HE22 0.14 -0.00 -0.02 -0.04 7.69 7.77 2rocA16 GLY 211 H 0.12 0.46 -0.26 -0.55 8.43 8.20 2rocA16 GLY 211 HA2 0.06 0.00 0.42 -0.51 4.01 3.98 2rocA16 GLY 211 HA3 0.05 0.09 0.32 -0.51 4.01 3.96 2rocA16 MET 212 H 0.06 0.54 -0.24 -0.55 8.47 8.28 2rocA16 MET 212 HA 0.02 0.01 0.49 -0.75 4.52 4.29 2rocA16 MET 212 HB2 -0.02 0.13 0.17 -0.04 2.15 2.38 2rocA16 MET 212 HB3 -0.09 -0.07 0.02 -0.04 2.03 1.85 2rocA16 MET 212 HG2 -0.11 -0.07 0.02 -0.04 2.63 2.42 2rocA16 MET 212 HG3 -0.09 0.37 0.13 -0.04 2.56 2.92 2rocA16 MET 212 HE3 -0.77 -0.01 -0.13 -0.04 2.10 1.16 2rocA16 LEU 213 H 0.24 0.69 -0.03 -0.55 8.37 8.73 2rocA16 LEU 213 HA 0.16 0.03 0.29 -0.75 4.35 4.08 2rocA16 LEU 213 HB2 0.38 0.08 0.07 -0.04 1.64 2.13 2rocA16 LEU 213 HB3 0.15 0.02 0.12 -0.04 1.64 1.90 2rocA16 LEU 213 HG -0.30 -0.01 -0.20 -0.04 1.64 1.09 2rocA16 LEU 213 HD13 -0.09 -0.00 -0.03 -0.04 0.93 0.76 2rocA16 LEU 213 HD23 -0.06 -0.01 -0.08 -0.04 0.89 0.70 2rocA16 ARG 214 H 0.06 0.75 -0.17 -0.55 8.46 8.54 2rocA16 ARG 214 HA -0.06 -0.00 0.37 -0.75 4.34 3.89 2rocA16 ARG 214 HB2 0.02 -0.03 0.07 -0.04 1.90 1.91 2rocA16 ARG 214 HB3 0.03 0.10 0.10 -0.04 1.80 1.99 2rocA16 ARG 214 HG2 0.01 -0.02 -0.03 -0.04 1.67 1.58 2rocA16 ARG 214 HG3 0.02 -0.05 -0.02 -0.04 1.67 1.57 2rocA16 ARG 214 HD2 0.02 -0.03 -0.05 -0.04 3.22 3.12 2rocA16 ARG 214 HD3 0.02 0.09 -0.37 -0.04 3.22 2.91 2rocA16 LYS 215 H 0.04 0.33 -0.35 -0.55 8.42 7.88 2rocA16 LYS 215 HA 0.02 -0.02 0.45 -0.75 4.32 4.02 2rocA16 LYS 215 HB2 0.02 0.11 0.18 -0.04 1.87 2.14 2rocA16 LYS 215 HB3 0.03 0.09 0.19 -0.04 1.79 2.06 2rocA16 LYS 215 HG2 0.01 -0.03 -0.10 -0.04 1.46 1.31 2rocA16 LYS 215 HG3 0.01 -0.04 0.06 -0.04 1.46 1.45 2rocA16 LYS 215 HD2 0.00 -0.00 0.01 -0.04 1.69 1.66 2rocA16 LYS 215 HD3 -0.00 -0.00 -0.00 -0.04 1.68 1.63 2rocA16 LYS 215 HE2 -0.00 -0.02 -0.02 -0.04 2.99 2.91 2rocA16 LYS 215 HE3 0.00 -0.02 -0.01 -0.04 2.99 2.93 2rocA16 LEU 216 H 0.07 0.79 -0.09 -0.55 8.37 8.60 2rocA16 LEU 216 HA 0.05 0.09 0.72 -0.75 4.35 4.46 2rocA16 LEU 216 HB2 0.19 0.11 0.11 -0.04 1.64 2.00 2rocA16 LEU 216 HB3 0.18 -0.09 0.13 -0.04 1.64 1.82 2rocA16 LEU 216 HG 0.05 -0.01 -0.06 -0.04 1.64 1.58 2rocA16 LEU 216 HD13 0.03 -0.02 -0.09 -0.04 0.93 0.81 2rocA16 LEU 216 HD23 0.06 -0.03 -0.05 -0.04 0.89 0.84 2rocA16 ASP 217 H 0.01 0.32 -0.49 -0.55 8.40 7.69 2rocA16 ASP 217 HA -0.08 0.10 0.50 -0.75 4.63 4.39 2rocA16 ASP 217 HB2 -0.02 0.27 0.10 -0.04 2.71 3.02 2rocA16 ASP 217 HB3 0.00 -0.13 -0.04 -0.04 2.70 2.49 2rocA16 ILE 218 H -0.01 0.19 0.16 -0.55 8.25 8.05 2rocA16 ILE 218 HA -0.05 -0.01 0.66 -0.75 4.18 4.02 2rocA16 ILE 218 HB -0.07 0.02 0.14 -0.04 1.89 1.94 2rocA16 ILE 218 HG12 -0.05 0.13 0.11 -0.04 1.49 1.63 2rocA16 ILE 218 HG13 -0.18 -0.03 -0.00 -0.04 1.21 0.95 2rocA16 ILE 218 HG23 -0.10 -0.02 -0.16 -0.04 0.93 0.61 2rocA16 ILE 218 HD13 0.02 -0.01 -0.13 -0.04 0.88 0.71 2rocA16 LYS 219 H -0.12 -0.03 0.26 -0.55 8.42 7.97 2rocA16 LYS 219 HA -0.43 0.23 0.79 -0.75 4.32 4.16 2rocA16 LYS 219 HB2 -0.14 -0.01 0.05 -0.04 1.87 1.74 2rocA16 LYS 219 HB3 -0.10 0.09 -0.18 -0.04 1.79 1.56 2rocA16 LYS 219 HG2 -0.07 -0.12 -0.02 -0.04 1.46 1.22 2rocA16 LYS 219 HG3 -0.05 0.00 -0.06 -0.04 1.46 1.31 2rocA16 LYS 219 HD2 -0.02 0.02 -0.12 -0.04 1.69 1.53 2rocA16 LYS 219 HD3 -0.05 0.08 -0.21 -0.04 1.68 1.47 2rocA16 LYS 219 HE2 -0.01 -0.04 0.00 -0.04 2.99 2.90 2rocA16 LYS 219 HE3 -0.00 0.15 0.05 -0.04 2.99 3.14 2rocA16 ASN 220 H -0.10 -0.04 0.25 -0.55 8.53 8.09 2rocA16 ASN 220 HA 0.10 0.33 0.97 -0.75 4.76 5.41 2rocA16 ASN 220 HB2 0.04 -0.10 0.08 -0.04 2.88 2.85 2rocA16 ASN 220 HB3 0.07 -0.02 0.18 -0.04 2.79 2.99 2rocA16 ASN 220 HD21 0.04 0.01 0.01 -0.04 7.03 7.05 2rocA16 ASN 220 HD22 0.00 0.06 -0.07 -0.04 7.74 7.70 2rocA16 GLU 221 H 0.21 0.25 0.18 -0.55 8.60 8.69 2rocA16 GLU 221 HA 0.23 0.16 0.45 -0.75 4.29 4.38 2rocA16 GLU 221 HB2 0.08 0.06 0.14 -0.04 2.09 2.33 2rocA16 GLU 221 HB3 0.07 0.02 0.05 -0.04 1.99 2.08 2rocA16 GLU 221 HG2 0.04 -0.05 0.14 -0.04 2.34 2.43 2rocA16 GLU 221 HG3 -0.04 0.06 0.06 -0.04 2.34 2.39 2rocA16 GLY 222 H 0.08 0.08 -0.25 -0.55 8.43 7.80 2rocA16 GLY 222 HA2 0.05 0.13 0.52 -0.51 4.01 4.21 2rocA16 GLY 222 HA3 0.05 0.11 0.29 -0.51 4.01 3.94 2rocA16 ASP 223 H 0.07 0.28 -0.43 -0.55 8.40 7.78 2rocA16 ASP 223 HA 0.06 0.10 0.39 -0.75 4.63 4.43 2rocA16 ASP 223 HB2 0.03 0.17 0.10 -0.04 2.71 2.96 2rocA16 ASP 223 HB3 0.04 0.11 0.05 -0.04 2.70 2.86 2rocA16 VAL 224 H 0.09 0.26 -0.53 -0.55 8.24 7.51 2rocA16 VAL 224 HA 0.08 0.12 0.47 -0.75 4.13 4.05 2rocA16 VAL 224 HB 0.07 0.07 0.08 -0.04 2.12 2.29 2rocA16 VAL 224 HG13 0.05 -0.00 -0.08 -0.04 0.97 0.90 2rocA16 VAL 224 HG23 0.09 0.00 0.01 -0.04 0.95 1.01 2rocA16 LYS 225 H 0.07 0.23 -0.12 -0.55 8.42 8.05 2rocA16 LYS 225 HA 0.06 0.10 0.45 -0.75 4.32 4.18 2rocA16 LYS 225 HB2 0.04 0.09 0.12 -0.04 1.87 2.08 2rocA16 LYS 225 HB3 0.04 0.02 0.03 -0.04 1.79 1.84 2rocA16 LYS 225 HG2 0.03 0.02 0.03 -0.04 1.46 1.51 2rocA16 LYS 225 HG3 0.04 -0.01 0.01 -0.04 1.46 1.47 2rocA16 LYS 225 HD2 0.05 -0.06 0.16 -0.04 1.69 1.80 2rocA16 LYS 225 HD3 0.04 -0.01 0.09 -0.04 1.68 1.77 2rocA16 LYS 225 HE2 0.03 -0.00 0.00 -0.04 2.99 2.98 2rocA16 LYS 225 HE3 0.04 -0.02 0.01 -0.04 2.99 2.98 2rocA16 SER 226 H 0.07 0.29 -0.18 -0.55 8.46 8.09 2rocA16 SER 226 HA 0.00 0.07 0.43 -0.75 4.49 4.23 2rocA16 SER 226 HB2 0.03 0.04 -0.02 -0.04 3.95 3.96 2rocA16 SER 226 HB3 0.03 0.02 0.07 -0.04 3.93 4.01 2rocA16 PHE 227 H 0.20 0.37 -0.33 -0.55 8.34 8.03 2rocA16 PHE 227 HA 0.03 0.05 0.40 -0.75 4.62 4.34 2rocA16 PHE 227 HB2 0.03 0.23 0.18 -0.04 3.15 3.54 2rocA16 PHE 227 HB3 0.03 0.07 0.10 -0.04 3.06 3.22 2rocA16 PHE 227 HD2 0.05 0.04 -0.10 -0.04 7.28 7.23 2rocA16 PHE 227 HE2 -0.06 0.02 -0.04 -0.04 7.38 7.25 2rocA16 PHE 227 HZ -0.02 -0.01 -0.14 -0.04 7.32 7.10 2rocA16 SER 228 H 0.16 0.42 -0.35 -0.55 8.46 8.14 2rocA16 SER 228 HA 0.08 0.01 0.40 -0.75 4.49 4.22 2rocA16 SER 228 HB2 0.06 0.18 0.14 -0.04 3.95 4.29 2rocA16 SER 228 HB3 0.06 -0.06 0.03 -0.04 3.93 3.92 2rocA16 ARG 229 H -0.05 0.37 -0.38 -0.55 8.46 7.84 2rocA16 ARG 229 HA -0.14 0.01 0.43 -0.75 4.34 3.89 2rocA16 ARG 229 HB2 -0.18 0.28 0.21 -0.04 1.90 2.17 2rocA16 ARG 229 HB3 -0.38 -0.05 0.01 -0.04 1.80 1.34 2rocA16 ARG 229 HG2 -0.04 -0.05 0.03 -0.04 1.67 1.57 2rocA16 ARG 229 HG3 -0.03 0.24 0.08 -0.04 1.67 1.92 2rocA16 ARG 229 HD2 -0.04 -0.02 0.02 -0.04 3.22 3.14 2rocA16 ARG 229 HD3 -0.03 -0.01 -0.00 -0.04 3.22 3.14 2rocA16 VAL 230 H -0.25 0.45 -0.17 -0.55 8.24 7.72 2rocA16 VAL 230 HA -0.35 0.02 0.41 -0.75 4.13 3.45 2rocA16 VAL 230 HB -0.44 0.17 0.15 -0.04 2.12 1.96 2rocA16 VAL 230 HG13 -0.30 -0.02 -0.08 -0.04 0.97 0.54 2rocA16 VAL 230 HG23 -0.19 0.05 0.04 -0.04 0.95 0.81 2rocA16 MET 231 H -0.24 0.49 -0.16 -0.55 8.47 8.02 2rocA16 MET 231 HA -0.18 -0.01 0.37 -0.75 4.52 3.94 2rocA16 MET 231 HB2 -0.01 0.16 0.15 -0.04 2.15 2.41 2rocA16 MET 231 HB3 0.02 -0.04 -0.03 -0.04 2.03 1.94 2rocA16 MET 231 HG2 -0.28 0.17 0.07 -0.04 2.63 2.55 2rocA16 MET 231 HG3 0.11 -0.04 -0.04 -0.04 2.56 2.55 2rocA16 MET 231 HE3 0.15 -0.00 -0.04 -0.04 2.10 2.17 2rocA16 VAL 232 H -0.06 0.62 -0.18 -0.55 8.24 8.07 2rocA16 VAL 232 HA 0.08 0.01 0.40 -0.75 4.13 3.87 2rocA16 VAL 232 HB 0.04 0.11 0.14 -0.04 2.12 2.37 2rocA16 VAL 232 HG13 0.09 -0.02 -0.07 -0.04 0.97 0.92 2rocA16 VAL 232 HG23 0.04 0.06 0.03 -0.04 0.95 1.04 2rocA16 HIS 233 H -0.02 0.52 -0.27 -0.55 8.41 8.10 2rocA16 HIS 233 HA -0.07 -0.02 0.36 -0.75 4.63 4.15 2rocA16 HIS 233 HB2 -0.13 0.17 0.21 -0.04 3.26 3.47 2rocA16 HIS 233 HB3 -0.11 -0.07 0.01 -0.04 3.20 2.99 2rocA16 HIS 233 HD2 -0.07 -0.03 -0.04 -0.04 6.97 6.79 2rocA16 HIS 233 HE1 -0.03 -0.05 -0.02 -0.04 7.75 7.61 2rocA16 VAL 234 H -0.16 0.45 -0.27 -0.55 8.24 7.71 2rocA16 VAL 234 HA -0.21 0.02 0.47 -0.75 4.13 3.65 2rocA16 VAL 234 HB -0.72 0.17 0.15 -0.04 2.12 1.68 2rocA16 VAL 234 HG13 -0.63 -0.01 -0.09 -0.04 0.97 0.20 2rocA16 VAL 234 HG23 -0.29 0.03 0.04 -0.04 0.95 0.69 2rocA16 PHE 235 H -0.28 0.33 -0.14 -0.55 8.34 7.70 2rocA16 PHE 235 HA -0.13 0.23 0.49 -0.75 4.62 4.45 2rocA16 PHE 235 HB2 -0.09 0.09 0.01 -0.04 3.15 3.12 2rocA16 PHE 235 HB3 -0.14 -0.04 -0.00 -0.04 3.06 2.83 2rocA16 PHE 235 HD2 -0.17 0.23 -0.02 -0.04 7.28 7.27 2rocA16 PHE 235 HE2 -0.23 -0.11 0.02 -0.04 7.38 7.01 2rocA16 PHE 235 HZ -0.21 -0.09 -0.13 -0.04 7.32 6.85 2rocA16 LYS 236 H -0.01 0.27 -0.53 -0.55 8.42 7.60 2rocA16 LYS 236 HA 0.02 0.03 0.37 -0.75 4.32 3.99 2rocA16 LYS 236 HB2 -0.03 -0.08 0.06 -0.04 1.87 1.78 2rocA16 LYS 236 HB3 -0.01 0.08 0.16 -0.04 1.79 1.99 2rocA16 LYS 236 HG2 -0.09 0.08 -0.05 -0.04 1.46 1.36 2rocA16 LYS 236 HG3 -0.09 -0.07 -0.27 -0.04 1.46 0.98 2rocA16 LYS 236 HD2 -0.31 -0.06 -0.01 -0.04 1.69 1.27 2rocA16 LYS 236 HD3 -0.31 0.02 0.10 -0.04 1.68 1.45 2rocA16 LYS 236 HE2 -0.16 -0.04 -0.04 -0.04 2.99 2.70 2rocA16 LYS 236 HE3 -0.29 -0.04 -0.01 -0.04 2.99 2.61 2rocA16 ASP 237 H -0.03 0.27 -0.45 -0.55 8.40 7.65 2rocA16 ASP 237 HA -0.03 0.16 0.64 -0.75 4.63 4.64 2rocA16 ASP 237 HB2 -0.04 0.02 0.07 -0.04 2.71 2.72 2rocA16 ASP 237 HB3 -0.04 -0.03 0.18 -0.04 2.70 2.77 2rocA16 GLY 238 H 0.00 0.53 -0.66 -0.55 8.43 7.75 2rocA16 GLY 238 HA2 -0.02 0.06 0.29 -0.51 4.01 3.83 2rocA16 GLY 238 HA3 -0.02 0.08 0.47 -0.51 4.01 4.02 2rocA16 VAL 239 H -0.02 0.12 -0.90 -0.55 8.24 6.90 2rocA16 VAL 239 HA -0.05 -0.01 0.33 -0.75 4.13 3.65 2rocA16 VAL 239 HB -0.04 -0.08 -0.03 -0.04 2.12 1.93 2rocA16 VAL 239 HG13 -0.02 0.02 -0.00 -0.04 0.97 0.93 2rocA16 VAL 239 HG23 -0.04 0.03 0.06 -0.04 0.95 0.96 2rocA16 THR 240 H -0.17 0.22 0.25 -0.55 8.28 8.02 2rocA16 THR 240 HA -0.24 0.13 0.91 -0.75 4.39 4.43 2rocA16 THR 240 HB -1.27 -0.05 0.17 -0.04 4.32 3.13 2rocA16 THR 240 HG23 -1.63 -0.02 -0.05 -0.04 1.22 -0.52 2rocA16 ASN 241 H -0.32 0.24 0.11 -0.55 8.53 8.01 2rocA16 ASN 241 HA -0.35 0.25 0.73 -0.75 4.76 4.63 2rocA16 ASN 241 HB2 0.00 -0.03 -0.05 -0.04 2.88 2.76 2rocA16 ASN 241 HB3 0.12 -0.11 0.12 -0.04 2.79 2.88 2rocA16 ASN 241 HD21 0.09 -0.08 0.09 -0.04 7.03 7.10 2rocA16 ASN 241 HD22 0.07 0.05 -0.00 -0.04 7.74 7.81 2rocA16 TRP 242 H 0.32 0.26 0.14 -0.55 7.97 8.15 2rocA16 TRP 242 HA 0.23 0.11 0.43 -0.75 4.62 4.64 2rocA16 TRP 242 HB2 0.77 0.02 0.14 -0.04 3.23 4.13 2rocA16 TRP 242 HB3 0.65 0.05 0.00 -0.04 3.23 3.89 2rocA16 TRP 242 HD1 0.16 0.03 0.03 -0.04 7.22 7.40 2rocA16 TRP 242 HE1 -0.01 0.09 -0.12 -0.04 10.20 10.13 2rocA16 TRP 242 HE3 -0.04 -0.08 0.03 -0.04 7.59 7.46 2rocA16 TRP 242 HZ2 -0.10 0.29 -0.04 -0.04 7.44 7.54 2rocA16 TRP 242 HZ3 -0.55 -0.02 -0.10 -0.04 7.13 6.42 2rocA16 TRP 242 HH2 -0.25 -0.12 -0.19 -0.04 7.19 6.59 2rocA16 GLY 243 H 0.54 0.14 -0.08 -0.55 8.43 8.49 2rocA16 GLY 243 HA2 0.50 0.10 0.35 -0.51 4.01 4.45 2rocA16 GLY 243 HA3 0.33 0.12 0.25 -0.51 4.01 4.20 2rocA16 ARG 244 H 0.14 0.05 -0.57 -0.55 8.46 7.53 2rocA16 ARG 244 HA -0.00 0.13 0.47 -0.75 4.34 4.18 2rocA16 ARG 244 HB2 0.07 0.07 0.08 -0.04 1.90 2.08 2rocA16 ARG 244 HB3 -0.19 0.10 0.02 -0.04 1.80 1.70 2rocA16 ARG 244 HG2 -0.03 0.06 -0.08 -0.04 1.67 1.58 2rocA16 ARG 244 HG3 0.02 -0.20 -0.07 -0.04 1.67 1.38 2rocA16 ARG 244 HD2 -0.03 -0.29 -0.15 -0.04 3.22 2.71 2rocA16 ARG 244 HD3 -0.07 0.23 -0.11 -0.04 3.22 3.23 2rocA16 ILE 245 H 0.13 0.30 -0.13 -0.55 8.25 8.00 2rocA16 ILE 245 HA 0.17 0.10 0.46 -0.75 4.18 4.16 2rocA16 ILE 245 HB 0.23 0.05 0.20 -0.04 1.89 2.33 2rocA16 ILE 245 HG12 0.05 0.05 -0.00 -0.04 1.49 1.54 2rocA16 ILE 245 HG13 -0.13 0.16 0.05 -0.04 1.21 1.25 2rocA16 ILE 245 HG23 0.01 -0.01 -0.14 -0.04 0.93 0.75 2rocA16 ILE 245 HD13 -0.38 -0.02 -0.10 -0.04 0.88 0.33 2rocA16 VAL 246 H 0.21 0.72 0.03 -0.55 8.24 8.66 2rocA16 VAL 246 HA 0.09 0.02 0.39 -0.75 4.13 3.87 2rocA16 VAL 246 HB 0.14 -0.01 0.06 -0.04 2.12 2.27 2rocA16 VAL 246 HG13 0.34 0.10 0.03 -0.04 0.97 1.41 2rocA16 VAL 246 HG23 0.19 0.00 -0.08 -0.04 0.95 1.02 2rocA16 THR 247 H 0.16 0.36 -0.44 -0.55 8.28 7.81 2rocA16 THR 247 HA 0.21 0.02 0.40 -0.75 4.39 4.27 2rocA16 THR 247 HB 0.03 0.12 0.12 -0.04 4.32 4.55 2rocA16 THR 247 HG23 0.04 -0.01 -0.08 -0.04 1.22 1.13 2rocA16 LEU 248 H 0.08 0.45 -0.21 -0.55 8.37 8.14 2rocA16 LEU 248 HA 0.11 0.03 0.43 -0.75 4.35 4.16 2rocA16 LEU 248 HB2 0.11 0.12 0.19 -0.04 1.64 2.02 2rocA16 LEU 248 HB3 0.10 -0.05 0.02 -0.04 1.64 1.68 2rocA16 LEU 248 HG -0.10 0.43 0.18 -0.04 1.64 2.11 2rocA16 LEU 248 HD13 -0.15 -0.02 0.02 -0.04 0.93 0.73 2rocA16 LEU 248 HD23 -0.17 -0.03 0.01 -0.04 0.89 0.65 2rocA16 ILE 249 H 0.18 0.53 -0.16 -0.55 8.25 8.26 2rocA16 ILE 249 HA 0.25 0.03 0.45 -0.75 4.18 4.16 2rocA16 ILE 249 HB 0.20 0.10 0.08 -0.04 1.89 2.23 2rocA16 ILE 249 HG12 0.23 -0.04 -0.04 -0.04 1.49 1.60 2rocA16 ILE 249 HG13 0.17 0.28 0.07 -0.04 1.21 1.69 2rocA16 ILE 249 HG23 0.33 -0.02 -0.06 -0.04 0.93 1.14 2rocA16 ILE 249 HD13 0.24 -0.04 -0.10 -0.04 0.88 0.95 2rocA16 SER 250 H 0.27 0.62 -0.18 -0.55 8.46 8.63 2rocA16 SER 250 HA 0.38 0.01 0.43 -0.75 4.49 4.56 2rocA16 SER 250 HB2 0.26 -0.02 0.14 -0.04 3.95 4.28 2rocA16 SER 250 HB3 0.33 0.09 0.25 -0.04 3.93 4.55 2rocA16 PHE 251 H 0.44 0.79 -0.05 -0.55 8.34 8.97 2rocA16 PHE 251 HA 0.44 0.03 0.47 -0.75 4.62 4.80 2rocA16 PHE 251 HB2 -0.10 0.03 0.10 -0.04 3.15 3.15 2rocA16 PHE 251 HB3 0.08 0.08 0.11 -0.04 3.06 3.29 2rocA16 PHE 251 HD2 -0.22 -0.00 -0.01 -0.04 7.28 7.00 2rocA16 PHE 251 HE2 -0.08 0.05 -0.01 -0.04 7.38 7.29 2rocA16 PHE 251 HZ 0.01 0.05 -0.17 -0.04 7.32 7.17 2rocA16 GLY 252 H 0.34 0.53 -0.28 -0.55 8.43 8.48 2rocA16 GLY 252 HA2 0.12 0.01 0.41 -0.51 4.01 4.03 2rocA16 GLY 252 HA3 0.20 0.07 0.30 -0.51 4.01 4.07 2rocA16 ALA 253 H 0.21 0.64 -0.22 -0.55 8.40 8.48 2rocA16 ALA 253 HA -0.02 -0.02 0.45 -0.75 4.34 4.00 2rocA16 ALA 253 HB3 -0.04 0.04 0.07 -0.04 1.41 1.44 2rocA16 PHE 254 H 0.31 0.53 -0.20 -0.55 8.34 8.42 2rocA16 PHE 254 HA 0.04 0.03 0.41 -0.75 4.62 4.34 2rocA16 PHE 254 HB2 0.31 0.11 0.18 -0.04 3.15 3.71 2rocA16 PHE 254 HB3 0.07 0.06 0.06 -0.04 3.06 3.21 2rocA16 PHE 254 HD2 0.14 0.02 -0.08 -0.04 7.28 7.32 2rocA16 PHE 254 HE2 0.09 -0.02 -0.10 -0.04 7.38 7.31 2rocA16 PHE 254 HZ 0.08 0.00 -0.00 -0.04 7.32 7.36 2rocA16 VAL 255 H -0.03 0.61 -0.17 -0.55 8.24 8.10 2rocA16 VAL 255 HA -0.11 0.03 0.46 -0.75 4.13 3.75 2rocA16 VAL 255 HB -0.23 0.15 0.17 -0.04 2.12 2.17 2rocA16 VAL 255 HG13 -0.27 -0.03 -0.06 -0.04 0.97 0.57 2rocA16 VAL 255 HG23 -0.39 0.08 0.04 -0.04 0.95 0.64 2rocA16 ALA 256 H -0.06 0.53 -0.25 -0.55 8.40 8.08 2rocA16 ALA 256 HA -0.06 -0.06 0.40 -0.75 4.34 3.87 2rocA16 ALA 256 HB3 -0.06 0.04 0.11 -0.04 1.41 1.46 2rocA16 LYS 257 H -0.08 0.60 -0.19 -0.55 8.42 8.20 2rocA16 LYS 257 HA -0.09 0.10 0.51 -0.75 4.32 4.08 2rocA16 LYS 257 HB2 -0.27 0.13 0.18 -0.04 1.87 1.87 2rocA16 LYS 257 HB3 -0.16 -0.04 0.05 -0.04 1.79 1.59 2rocA16 LYS 257 HG2 -0.09 0.35 -0.04 -0.04 1.46 1.63 2rocA16 LYS 257 HG3 -0.08 0.28 -0.00 -0.04 1.46 1.62 2rocA16 LYS 257 HD2 -0.23 -0.06 0.01 -0.04 1.69 1.37 2rocA16 LYS 257 HD3 -0.10 -0.02 0.00 -0.04 1.68 1.52 2rocA16 LYS 257 HE2 -0.02 0.04 -0.03 -0.04 2.99 2.95 2rocA16 LYS 257 HE3 0.08 -0.06 -0.20 -0.04 2.99 2.77 2rocA16 HIS 258 H -0.07 0.49 -0.17 -0.55 8.41 8.12 2rocA16 HIS 258 HA -0.13 0.03 0.45 -0.75 4.63 4.22 2rocA16 HIS 258 HB2 -0.16 0.01 0.10 -0.04 3.26 3.16 2rocA16 HIS 258 HB3 -0.13 0.11 0.20 -0.04 3.20 3.34 2rocA16 HIS 258 HD2 -0.09 -0.01 -0.07 -0.04 6.97 6.75 2rocA16 HIS 258 HE1 -0.04 -0.02 -0.04 -0.04 7.75 7.61 2rocA16 LEU 259 H -0.01 0.78 -0.01 -0.55 8.37 8.57 2rocA16 LEU 259 HA -0.12 0.04 0.36 -0.75 4.35 3.88 2rocA16 LEU 259 HB2 -0.05 0.28 0.14 -0.04 1.64 1.97 2rocA16 LEU 259 HB3 -0.04 -0.02 -0.01 -0.04 1.64 1.52 2rocA16 LEU 259 HG 0.02 0.04 -0.04 -0.04 1.64 1.62 2rocA16 LEU 259 HD13 -0.09 -0.02 0.01 -0.04 0.93 0.79 2rocA16 LEU 259 HD23 -0.01 -0.04 -0.25 -0.04 0.89 0.55 2rocA16 LYS 260 H -0.08 0.79 -0.20 -0.55 8.42 8.38 2rocA16 LYS 260 HA -0.05 -0.15 0.49 -0.75 4.32 3.86 2rocA16 LYS 260 HB2 -0.05 -0.09 0.05 -0.04 1.87 1.74 2rocA16 LYS 260 HB3 -0.07 0.29 0.17 -0.04 1.79 2.14 2rocA16 LYS 260 HG2 -0.04 0.04 -0.26 -0.04 1.46 1.15 2rocA16 LYS 260 HG3 -0.05 0.02 -0.10 -0.04 1.46 1.29 2rocA16 LYS 260 HD2 -0.04 -0.12 0.10 -0.04 1.69 1.59 2rocA16 LYS 260 HD3 -0.03 -0.07 -0.04 -0.04 1.68 1.50 2rocA16 LYS 260 HE2 -0.03 0.04 -0.02 -0.04 2.99 2.93 2rocA16 LYS 260 HE3 -0.03 0.03 0.02 -0.04 2.99 2.97 2rocA16 SER 261 H -0.12 0.54 -0.12 -0.55 8.46 8.22 2rocA16 SER 261 HA -0.08 0.02 0.44 -0.75 4.49 4.11 2rocA16 SER 261 HB2 -0.18 0.09 0.21 -0.04 3.95 4.03 2rocA16 SER 261 HB3 -0.10 -0.10 0.09 -0.04 3.93 3.78 2rocA16 VAL 262 H -0.20 0.39 -0.42 -0.55 8.24 7.46 2rocA16 VAL 262 HA -0.12 0.15 0.79 -0.75 4.13 4.20 2rocA16 VAL 262 HB -0.15 -0.06 0.16 -0.04 2.12 2.03 2rocA16 VAL 262 HG13 -0.29 -0.00 -0.04 -0.04 0.97 0.59 2rocA16 VAL 262 HG23 -0.25 0.07 -0.01 -0.04 0.95 0.72 2rocA16 ASN 263 H -0.08 0.50 -0.54 -0.55 8.53 7.86 2rocA16 ASN 263 HA -0.03 0.04 0.38 -0.75 4.76 4.39 2rocA16 ASN 263 HB2 -0.03 0.15 -0.15 -0.04 2.88 2.81 2rocA16 ASN 263 HB3 -0.02 -0.13 0.27 -0.04 2.79 2.87 2rocA16 ASN 263 HD21 -0.03 -0.02 -0.03 -0.04 7.03 6.91 2rocA16 ASN 263 HD22 -0.03 -0.01 0.00 -0.04 7.74 7.66 2rocA16 GLN 264 H -0.04 0.81 0.02 -0.55 8.47 8.72 2rocA16 GLN 264 HA 0.10 0.18 0.90 -0.75 4.36 4.79 2rocA16 GLN 264 HB2 -0.06 0.17 0.16 -0.04 2.15 2.38 2rocA16 GLN 264 HB3 0.09 -0.19 0.16 -0.04 2.02 2.04 2rocA16 GLN 264 HG2 -0.03 -0.00 -0.04 -0.04 2.40 2.29 2rocA16 GLN 264 HG3 -0.11 0.14 -0.15 -0.04 2.39 2.23 2rocA16 GLN 264 HE21 -0.20 -0.02 0.05 -0.04 6.97 6.76 2rocA16 GLN 264 HE22 -0.28 0.36 0.33 -0.04 7.69 8.06 2rocA16 GLU 265 H 0.03 0.34 -0.35 -0.55 8.60 8.07 2rocA16 GLU 265 HA 0.01 0.07 0.36 -0.75 4.29 3.98 2rocA16 GLU 265 HB2 -0.00 0.10 0.07 -0.04 2.09 2.21 2rocA16 GLU 265 HB3 -0.00 0.03 0.02 -0.04 1.99 2.00 2rocA16 GLU 265 HG2 -0.01 0.05 -0.02 -0.04 2.34 2.32 2rocA16 GLU 265 HG3 -0.01 -0.09 -0.00 -0.04 2.34 2.19 2rocA16 SER 266 H 0.05 0.20 -0.25 -0.55 8.46 7.91 2rocA16 SER 266 HA -0.08 0.07 0.35 -0.75 4.49 4.07 2rocA16 SER 266 HB2 -0.18 0.06 -0.08 -0.04 3.95 3.71 2rocA16 SER 266 HB3 -0.19 0.01 0.09 -0.04 3.93 3.80 2rocA16 PHE 267 H 0.20 0.39 -0.66 -0.55 8.34 7.72 2rocA16 PHE 267 HA -0.03 0.14 0.82 -0.75 4.62 4.79 2rocA16 PHE 267 HB2 -0.05 0.22 0.01 -0.04 3.15 3.29 2rocA16 PHE 267 HB3 -0.05 -0.05 -0.06 -0.04 3.06 2.86 2rocA16 PHE 267 HD2 -0.03 -0.04 -0.18 -0.04 7.28 7.00 2rocA16 PHE 267 HE2 -0.01 -0.13 -0.33 -0.04 7.38 6.87 2rocA16 PHE 267 HZ -0.01 -0.02 -0.04 -0.04 7.32 7.21 2rocA16 ILE 268 H 0.07 0.22 -0.05 -0.55 8.25 7.94 2rocA16 ILE 268 HA -0.01 0.06 0.41 -0.75 4.18 3.88 2rocA16 ILE 268 HB -0.00 0.06 0.19 -0.04 1.89 2.09 2rocA16 ILE 268 HG12 -0.02 0.00 -0.05 -0.04 1.49 1.38 2rocA16 ILE 268 HG13 0.02 0.23 -0.16 -0.04 1.21 1.26 2rocA16 ILE 268 HG23 -0.03 -0.00 -0.13 -0.04 0.93 0.74 2rocA16 ILE 268 HD13 -0.03 -0.01 -0.20 -0.04 0.88 0.60 2rocA16 GLU 269 H -0.01 0.46 -0.02 -0.55 8.60 8.48 2rocA16 GLU 269 HA -0.01 0.02 0.36 -0.75 4.29 3.91 2rocA16 GLU 269 HB2 -0.04 0.08 0.04 -0.04 2.09 2.13 2rocA16 GLU 269 HB3 -0.02 -0.03 0.01 -0.04 1.99 1.91 2rocA16 GLU 269 HG2 -0.02 0.27 0.11 -0.04 2.34 2.66 2rocA16 GLU 269 HG3 -0.03 -0.01 -0.01 -0.04 2.34 2.25 2rocA16 PRO 270 HA -0.01 0.02 0.34 -0.51 4.44 4.29 2rocA16 PRO 270 HB2 -0.02 0.08 -0.02 -0.04 2.28 2.27 2rocA16 PRO 270 HB3 -0.03 -0.01 0.06 -0.04 2.02 2.00 2rocA16 PRO 270 HG2 -0.16 0.22 0.13 -0.04 2.03 2.18 2rocA16 PRO 270 HG3 -0.08 -0.01 0.04 -0.04 2.03 1.94 2rocA16 PRO 270 HD2 -0.05 -0.01 -0.62 -0.04 3.68 2.96 2rocA16 PRO 270 HD3 -0.06 0.07 -0.03 -0.04 3.65 3.59 2rocA16 LEU 271 H -0.01 0.47 -0.45 -0.55 8.37 7.83 2rocA16 LEU 271 HA -0.05 -0.02 0.42 -0.75 4.35 3.95 2rocA16 LEU 271 HB2 -0.05 0.39 0.25 -0.04 1.64 2.20 2rocA16 LEU 271 HB3 -0.13 -0.01 0.00 -0.04 1.64 1.46 2rocA16 LEU 271 HG -0.25 0.01 -0.05 -0.04 1.64 1.31 2rocA16 LEU 271 HD13 -0.61 -0.02 -0.01 -0.04 0.93 0.25 2rocA16 LEU 271 HD23 -0.03 -0.00 -0.06 -0.04 0.89 0.76 2rocA16 ALA 272 H -0.02 0.82 0.03 -0.55 8.40 8.68 2rocA16 ALA 272 HA 0.02 -0.01 0.35 -0.75 4.34 3.95 2rocA16 ALA 272 HB3 0.00 0.02 0.07 -0.04 1.41 1.46 2rocA16 GLU 273 H 0.01 0.60 -0.20 -0.55 8.60 8.46 2rocA16 GLU 273 HA 0.02 -0.00 0.45 -0.75 4.29 4.01 2rocA16 GLU 273 HB2 0.03 0.12 0.12 -0.04 2.09 2.32 2rocA16 GLU 273 HB3 0.06 -0.04 -0.04 -0.04 1.99 1.93 2rocA16 GLU 273 HG2 0.03 -0.04 -0.00 -0.04 2.34 2.29 2rocA16 GLU 273 HG3 0.00 -0.04 -0.00 -0.04 2.34 2.26 2rocA16 THR 274 H 0.04 0.70 -0.09 -0.55 8.28 8.38 2rocA16 THR 274 HA 0.09 -0.04 0.42 -0.75 4.39 4.11 2rocA16 THR 274 HB 0.07 0.09 0.18 -0.04 4.32 4.61 2rocA16 THR 274 HG23 0.11 -0.02 -0.06 -0.04 1.22 1.20 2rocA16 ILE 275 H 0.09 0.83 -0.12 -0.55 8.25 8.49 2rocA16 ILE 275 HA 0.21 0.01 0.38 -0.75 4.18 4.02 2rocA16 ILE 275 HB 0.12 0.10 0.14 -0.04 1.89 2.22 2rocA16 ILE 275 HG12 0.47 -0.05 -0.01 -0.04 1.49 1.86 2rocA16 ILE 275 HG13 0.07 0.21 0.04 -0.04 1.21 1.49 2rocA16 ILE 275 HG23 0.21 -0.02 -0.18 -0.04 0.93 0.90 2rocA16 ILE 275 HD13 0.01 -0.02 -0.08 -0.04 0.88 0.74 2rocA16 THR 276 H 0.10 0.65 -0.09 -0.55 8.28 8.39 2rocA16 THR 276 HA 0.14 -0.03 0.34 -0.75 4.39 4.09 2rocA16 THR 276 HB -0.00 0.08 0.10 -0.04 4.32 4.46 2rocA16 THR 276 HG23 -0.00 -0.04 -0.17 -0.04 1.22 0.96 2rocA16 ASP 277 H 0.15 0.75 -0.17 -0.55 8.40 8.58 2rocA16 ASP 277 HA 0.43 -0.05 0.38 -0.75 4.63 4.63 2rocA16 ASP 277 HB2 0.20 0.19 0.13 -0.04 2.71 3.19 2rocA16 ASP 277 HB3 0.14 0.07 0.16 -0.04 2.70 3.02 2rocA16 VAL 278 H 0.14 0.79 -0.03 -0.55 8.24 8.58 2rocA16 VAL 278 HA 0.09 -0.00 0.40 -0.75 4.13 3.86 2rocA16 VAL 278 HB 0.10 0.01 0.12 -0.04 2.12 2.31 2rocA16 VAL 278 HG13 0.14 0.05 0.03 -0.04 0.97 1.15 2rocA16 VAL 278 HG23 0.08 -0.00 0.01 -0.04 0.95 0.99 2rocA16 LEU 279 H 0.15 0.55 -0.30 -0.55 8.37 8.22 2rocA16 LEU 279 HA 0.18 0.05 0.40 -0.75 4.35 4.22 2rocA16 LEU 279 HB2 0.16 0.36 0.14 -0.04 1.64 2.26 2rocA16 LEU 279 HB3 0.13 -0.07 -0.06 -0.04 1.64 1.60 2rocA16 LEU 279 HG 0.18 0.02 -0.01 -0.04 1.64 1.79 2rocA16 LEU 279 HD13 0.17 -0.01 -0.09 -0.04 0.93 0.95 2rocA16 LEU 279 HD23 0.19 -0.03 0.02 -0.04 0.89 1.02 2rocA16 VAL 280 H 0.15 0.63 -0.10 -0.55 8.24 8.37 2rocA16 VAL 280 HA 0.05 0.05 0.51 -0.75 4.13 3.98 2rocA16 VAL 280 HB 0.28 0.12 0.10 -0.04 2.12 2.59 2rocA16 VAL 280 HG13 0.17 -0.05 -0.13 -0.04 0.97 0.93 2rocA16 VAL 280 HG23 0.18 0.01 -0.04 -0.04 0.95 1.06 2rocA16 ARG 281 H 0.10 0.69 0.03 -0.55 8.46 8.73 2rocA16 ARG 281 HA 0.01 -0.04 0.38 -0.75 4.34 3.93 2rocA16 ARG 281 HB2 0.06 0.25 0.15 -0.04 1.90 2.31 2rocA16 ARG 281 HB3 0.02 -0.02 -0.05 -0.04 1.80 1.71 2rocA16 ARG 281 HG2 -0.03 -0.05 0.04 -0.04 1.67 1.59 2rocA16 ARG 281 HG3 -0.00 -0.04 0.07 -0.04 1.67 1.66 2rocA16 ARG 281 HD2 -0.04 -0.04 -0.01 -0.04 3.22 3.09 2rocA16 ARG 281 HD3 0.03 -0.00 -0.07 -0.04 3.22 3.14 2rocA16 THR 282 H 0.03 0.38 -0.36 -0.55 8.28 7.78 2rocA16 THR 282 HA 0.00 0.03 0.38 -0.75 4.39 4.05 2rocA16 THR 282 HB 0.08 0.11 0.11 -0.04 4.32 4.58 2rocA16 THR 282 HG23 -0.06 -0.00 -0.04 -0.04 1.22 1.08 2rocA16 LYS 283 H -0.12 0.26 -0.45 -0.55 8.42 7.56 2rocA16 LYS 283 HA -0.08 0.15 0.70 -0.75 4.32 4.34 2rocA16 LYS 283 HB2 -0.51 0.06 -0.02 -0.04 1.87 1.36 2rocA16 LYS 283 HB3 -0.17 -0.22 0.21 -0.04 1.79 1.56 2rocA16 LYS 283 HG2 -0.23 -0.04 0.03 -0.04 1.46 1.18 2rocA16 LYS 283 HG3 -0.13 0.16 0.14 -0.04 1.46 1.58 2rocA16 LYS 283 HD2 -0.26 -0.01 -0.41 -0.04 1.69 0.97 2rocA16 LYS 283 HD3 -0.69 -0.06 -0.12 -0.04 1.68 0.78 2rocA16 LYS 283 HE2 -0.08 0.03 -0.01 -0.04 2.99 2.90 2rocA16 LYS 283 HE3 -0.04 0.11 -0.05 -0.04 2.99 2.96 2rocA16 ARG 284 H -0.02 0.35 -0.01 -0.55 8.46 8.22 2rocA16 ARG 284 HA 0.01 0.05 0.50 -0.75 4.34 4.14 2rocA16 ARG 284 HB2 0.03 -0.12 0.07 -0.04 1.90 1.84 2rocA16 ARG 284 HB3 0.01 0.23 0.10 -0.04 1.80 2.10 2rocA16 ARG 284 HG2 -0.01 0.13 0.06 -0.04 1.67 1.81 2rocA16 ARG 284 HG3 -0.00 -0.06 -0.07 -0.04 1.67 1.49 2rocA16 ARG 284 HD2 -0.00 0.04 -0.03 -0.04 3.22 3.18 2rocA16 ARG 284 HD3 0.01 -0.07 -0.08 -0.04 3.22 3.03 2rocA16 ASP 285 H -0.00 0.17 -0.22 -0.55 8.40 7.80 2rocA16 ASP 285 HA -0.01 0.07 0.39 -0.75 4.63 4.33 2rocA16 ASP 285 HB2 -0.01 0.04 0.05 -0.04 2.71 2.75 2rocA16 ASP 285 HB3 -0.01 0.04 0.08 -0.04 2.70 2.77 2rocA16 TRP 286 H 0.09 0.22 -0.36 -0.55 7.97 7.38 2rocA16 TRP 286 HA -0.17 0.10 0.48 -0.75 4.62 4.27 2rocA16 TRP 286 HB2 -0.25 0.03 0.10 -0.04 3.23 3.07 2rocA16 TRP 286 HB3 -0.34 0.12 0.10 -0.04 3.23 3.07 2rocA16 TRP 286 HD1 -0.20 0.01 0.05 -0.04 7.22 7.04 2rocA16 TRP 286 HE1 -0.23 0.05 0.09 -0.04 10.20 10.06 2rocA16 TRP 286 HE3 -0.67 0.03 -0.34 -0.04 7.59 6.57 2rocA16 TRP 286 HZ2 -0.47 -0.00 0.08 -0.04 7.44 7.00 2rocA16 TRP 286 HZ3 -2.68 -0.02 -0.19 -0.04 7.13 4.20 2rocA16 TRP 286 HH2 -1.88 -0.15 -0.10 -0.04 7.19 5.01 2rocA16 LEU 287 H 0.10 0.39 -0.10 -0.55 8.37 8.21 2rocA16 LEU 287 HA -0.18 0.06 0.35 -0.75 4.35 3.83 2rocA16 LEU 287 HB2 0.02 0.14 0.13 -0.04 1.64 1.90 2rocA16 LEU 287 HB3 0.03 -0.13 -0.01 -0.04 1.64 1.48 2rocA16 LEU 287 HG -0.02 -0.03 -0.04 -0.04 1.64 1.51 2rocA16 LEU 287 HD13 -0.01 0.01 -0.01 -0.04 0.93 0.89 2rocA16 LEU 287 HD23 -0.09 -0.02 -0.06 -0.04 0.89 0.68 2rocA16 VAL 288 H -0.04 0.41 -0.36 -0.55 8.24 7.69 2rocA16 VAL 288 HA -0.01 -0.05 0.40 -0.75 4.13 3.71 2rocA16 VAL 288 HB -0.04 0.17 0.15 -0.04 2.12 2.36 2rocA16 VAL 288 HG13 -0.02 -0.00 -0.09 -0.04 0.97 0.81 2rocA16 VAL 288 HG23 0.01 0.07 0.04 -0.04 0.95 1.02 2rocA16 LYS 289 H -0.19 0.42 -0.20 -0.55 8.42 7.90 2rocA16 LYS 289 HA -0.14 0.04 0.47 -0.75 4.32 3.94 2rocA16 LYS 289 HB2 -0.49 0.13 0.18 -0.04 1.87 1.65 2rocA16 LYS 289 HB3 -0.26 -0.03 0.07 -0.04 1.79 1.53 2rocA16 LYS 289 HG2 -0.12 -0.05 0.07 -0.04 1.46 1.31 2rocA16 LYS 289 HG3 -0.14 0.26 0.18 -0.04 1.46 1.71 2rocA16 LYS 289 HD2 -0.21 -0.03 0.03 -0.04 1.69 1.44 2rocA16 LYS 289 HD3 -0.16 -0.02 0.03 -0.04 1.68 1.49 2rocA16 LYS 289 HE2 -0.04 -0.01 -0.03 -0.04 2.99 2.87 2rocA16 LYS 289 HE3 -0.06 -0.02 -0.00 -0.04 2.99 2.87 2rocA16 GLN 290 H -0.46 0.44 -0.26 -0.55 8.47 7.65 2rocA16 GLN 290 HA -0.18 0.14 0.53 -0.75 4.36 4.10 2rocA16 GLN 290 HB2 -0.55 -0.02 0.08 -0.04 2.15 1.61 2rocA16 GLN 290 HB3 0.15 -0.06 0.10 -0.04 2.02 2.18 2rocA16 GLN 290 HG2 -1.45 0.08 -0.01 -0.04 2.40 0.98 2rocA16 GLN 290 HG3 -3.42 -0.07 -0.06 -0.04 2.39 -1.20 2rocA16 GLN 290 HE21 -0.76 0.02 -0.05 -0.04 6.97 6.13 2rocA16 GLN 290 HE22 -0.33 0.00 -0.02 -0.04 7.69 7.30 2rocA16 ARG 291 H -0.05 0.38 -0.86 -0.55 8.46 7.38 2rocA16 ARG 291 HA 0.03 0.10 0.28 -0.75 4.34 4.00 2rocA16 ARG 291 HB2 0.08 0.04 -0.13 -0.04 1.90 1.84 2rocA16 ARG 291 HB3 0.05 -0.11 0.14 -0.04 1.80 1.85 2rocA16 ARG 291 HG2 0.01 0.06 0.03 -0.04 1.67 1.73 2rocA16 ARG 291 HG3 0.01 0.08 -0.14 -0.04 1.67 1.59 2rocA16 ARG 291 HD2 0.02 0.04 -0.02 -0.04 3.22 3.22 2rocA16 ARG 291 HD3 0.04 -0.01 -0.08 -0.04 3.22 3.12 2rocA16 GLY 292 H 0.09 0.79 -0.23 -0.55 8.43 8.53 2rocA16 GLY 292 HA2 0.12 0.06 0.24 -0.51 4.01 3.92 2rocA16 GLY 292 HA3 0.13 -0.07 0.38 -0.51 4.01 3.93 2rocA16 TRP 293 H 0.27 0.15 0.17 -0.55 7.97 8.01 2rocA16 TRP 293 HA -0.10 0.11 0.43 -0.75 4.62 4.31 2rocA16 TRP 293 HB2 0.02 -0.03 0.00 -0.04 3.23 3.18 2rocA16 TRP 293 HB3 -0.00 0.01 -0.04 -0.04 3.23 3.16 2rocA16 TRP 293 HD1 0.04 -0.01 0.02 -0.04 7.22 7.23 2rocA16 TRP 293 HE1 0.03 0.02 -0.01 -0.04 10.20 10.20 2rocA16 TRP 293 HE3 -0.28 -0.04 -0.03 -0.04 7.59 7.21 2rocA16 TRP 293 HZ2 -0.02 0.03 -0.01 -0.04 7.44 7.40 2rocA16 TRP 293 HZ3 -0.62 0.06 -0.08 -0.04 7.13 6.44 2rocA16 TRP 293 HH2 -0.15 0.05 -0.08 -0.04 7.19 6.97 2rocA16 ASP 294 H 0.19 0.18 -0.12 -0.55 8.40 8.11 2rocA16 ASP 294 HA 0.09 -0.00 0.46 -0.75 4.63 4.42 2rocA16 ASP 294 HB2 0.10 -0.08 0.17 -0.04 2.71 2.86 2rocA16 ASP 294 HB3 0.07 0.17 0.08 -0.04 2.70 2.98 2rocA16 GLY 295 H 0.10 0.46 -0.40 -0.55 8.43 8.05 2rocA16 GLY 295 HA2 0.08 0.01 0.48 -0.51 4.01 4.07 2rocA16 GLY 295 HA3 0.17 0.57 0.25 -0.51 4.01 4.49 2rocA16 PHE 296 H -0.19 0.30 -0.34 -0.55 8.34 7.56 2rocA16 PHE 296 HA -1.86 0.01 0.45 -0.75 4.62 2.47 2rocA16 PHE 296 HB2 -2.21 0.01 0.06 -0.04 3.15 0.97 2rocA16 PHE 296 HB3 -0.50 0.11 0.20 -0.04 3.06 2.83 2rocA16 PHE 296 HD2 -0.70 -0.05 0.00 -0.04 7.28 6.49 2rocA16 PHE 296 HE2 -0.50 0.11 -0.01 -0.04 7.38 6.95 2rocA16 PHE 296 HZ -0.42 0.01 -0.11 -0.04 7.32 6.75 2rocA16 VAL 297 H -0.07 0.55 -0.14 -0.55 8.24 8.04 2rocA16 VAL 297 HA -0.29 0.06 0.34 -0.75 4.13 3.48 2rocA16 VAL 297 HB -0.01 -0.00 -0.04 -0.04 2.12 2.03 2rocA16 VAL 297 HG13 0.08 0.10 -0.07 -0.04 0.97 1.04 2rocA16 VAL 297 HG23 -0.00 0.06 -0.06 -0.04 0.95 0.90 2rocA16 GLU 298 H -0.03 0.20 -0.54 -0.55 8.60 7.68 2rocA16 GLU 298 HA 0.02 0.05 0.40 -0.75 4.29 4.01 2rocA16 GLU 298 HB2 0.04 0.22 0.23 -0.04 2.09 2.54 2rocA16 GLU 298 HB3 0.10 0.09 0.20 -0.04 1.99 2.34 2rocA16 GLU 298 HG2 0.07 0.01 -0.08 -0.04 2.34 2.30 2rocA16 GLU 298 HG3 0.02 -0.02 0.03 -0.04 2.34 2.33 2rocA16 PHE 299 H 0.18 0.76 0.01 -0.55 8.34 8.74 2rocA16 PHE 299 HA 0.08 0.06 0.42 -0.75 4.62 4.42 2rocA16 PHE 299 HB2 0.26 0.00 0.12 -0.04 3.15 3.49 2rocA16 PHE 299 HB3 0.21 0.04 0.14 -0.04 3.06 3.41 2rocA16 PHE 299 HD2 0.41 0.01 -0.01 -0.04 7.28 7.65 2rocA16 PHE 299 HE2 0.17 -0.05 0.00 -0.04 7.38 7.46 2rocA16 PHE 299 HZ 0.09 -0.01 0.00 -0.04 7.32 7.37 2rocA16 PHE 300 H 0.08 0.44 -0.36 -0.55 8.34 7.95 2rocA16 PHE 300 HA -0.35 0.05 0.52 -0.75 4.62 4.09 2rocA16 PHE 300 HB2 -0.66 0.29 0.11 -0.04 3.15 2.84 2rocA16 PHE 300 HB3 -0.36 -0.08 0.07 -0.04 3.06 2.66 2rocA16 PHE 300 HD2 -0.10 0.01 -0.04 -0.04 7.28 7.11 2rocA16 PHE 300 HE2 0.41 -0.09 -0.06 -0.04 7.38 7.60 2rocA16 PHE 300 HZ 0.34 -0.08 -0.14 -0.04 7.32 7.39 2rocA16 HIS 301 H 0.03 0.31 -0.76 -0.55 8.41 7.44 2rocA16 HIS 301 HA -0.06 0.03 0.70 -0.75 4.63 4.54 2rocA16 HIS 301 HB2 -0.05 0.35 0.17 -0.04 3.26 3.69 2rocA16 HIS 301 HB3 -0.04 0.01 0.27 -0.04 3.20 3.40 2rocA16 HIS 301 HD2 -0.03 -0.01 -0.03 -0.04 6.97 6.86 2rocA16 HIS 301 HE1 -0.02 -0.02 0.01 -0.04 7.75 7.67 2rocA16 VAL 302 H -0.20 0.26 -0.43 -0.55 8.24 7.33 2rocA16 VAL 302 HA -0.08 0.22 0.75 -0.75 4.13 4.27 2rocA16 VAL 302 HB -0.13 -0.09 0.16 -0.04 2.12 2.02 2rocA16 VAL 302 HG13 -0.20 0.04 -0.06 -0.04 0.97 0.72 2rocA16 VAL 302 HG23 -0.24 0.03 -0.01 -0.04 0.95 0.69 2rocA16 GLN 303 H -0.12 0.13 0.07 -0.55 8.47 7.99 2rocA16 GLN 303 HA -0.09 0.16 0.65 -0.75 4.36 4.33 2rocA16 GLN 303 HB2 -0.06 0.00 0.06 -0.04 2.15 2.12 2rocA16 GLN 303 HB3 -0.06 0.03 0.07 -0.04 2.02 2.02 2rocA16 GLN 303 HG2 -0.08 0.01 0.10 -0.04 2.40 2.40 2rocA16 GLN 303 HG3 -0.10 -0.03 0.20 -0.04 2.39 2.42 2rocA16 GLN 303 HE21 -0.06 -0.02 0.12 -0.04 6.97 6.96 2rocA16 GLN 303 HE22 -0.04 0.01 0.04 -0.04 7.69 7.66 2rocA16 ASP 304 H -0.14 0.41 0.10 -0.55 8.40 8.23 2rocA16 ASP 304 HA -0.09 0.13 0.97 -0.75 4.63 4.89 2rocA16 ASP 304 HB2 -0.20 0.07 -0.19 -0.04 2.71 2.35 2rocA16 ASP 304 HB3 -0.21 0.09 0.02 -0.04 2.70 2.56 2rocA16 LEU 305 H -0.05 0.18 0.12 -0.55 8.37 8.07 2rocA16 LEU 305 HA -0.03 0.26 0.85 -0.75 4.35 4.68 2rocA16 LEU 305 HB2 -0.03 -0.02 0.05 -0.04 1.64 1.61 2rocA16 LEU 305 HB3 -0.02 0.03 0.14 -0.04 1.64 1.76 2rocA16 LEU 305 HG -0.02 -0.00 -0.01 -0.04 1.64 1.57 2rocA16 LEU 305 HD13 -0.02 0.03 0.04 -0.04 0.93 0.94 2rocA16 LEU 305 HD23 -0.03 -0.00 -0.29 -0.04 0.89 0.52 2rocA16 GLU 306 H -0.03 -0.13 -0.06 -0.55 8.60 7.82 2rocA16 GLU 306 HA -0.01 0.26 0.93 -0.75 4.29 4.71 2rocA16 GLU 306 HB2 -0.01 0.03 -0.06 -0.04 2.09 2.01 2rocA16 GLU 306 HB3 -0.01 -0.08 0.07 -0.04 1.99 1.93 2rocA16 GLU 306 HG2 0.00 0.01 -0.19 -0.04 2.34 2.12 2rocA16 GLU 306 HG3 0.00 0.03 0.02 -0.04 2.34 2.35 2rocA16 GLY 307 H -0.03 -0.13 0.03 -0.55 8.43 7.76 2rocA16 GLY 307 HA2 0.00 0.20 0.60 -0.51 4.01 4.30 2rocA16 GLY 307 HA3 -0.01 0.01 0.28 -0.51 4.01 3.77 2rocA16 GLY 308 H 0.02 0.12 0.03 -0.55 8.43 8.05 2rocA16 GLY 308 HA2 0.05 0.28 0.53 -0.51 4.01 4.35 2rocA16 GLY 308 HA3 0.05 0.02 0.16 -0.51 4.01 3.72