============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 17 rings ring int. center anis. iso. TYR 22 0.840 11.067 -25.751 0.964 -99.200 -91.000 HIS 38 0.900 8.939 -20.765 1.256 -99.200 -91.000 TYR 58 0.840 14.681 -25.206 -10.910 -99.200 -91.000 HIS 59 0.900 9.860 -27.432 -4.324 -99.200 -91.000 PHE 60 1.000 18.506 -26.868 -4.197 -99.200 -91.000 PHE 61 1.000 12.468 -32.057 3.424 -99.200 -91.000 TYR 63 0.840 13.980 -38.310 4.341 -99.200 -91.000 HIS 65 0.900 17.221 -40.202 5.791 -99.200 -91.000 HIS 67 0.900 19.276 -46.757 4.454 -99.200 -91.000 PHE 77 1.000 16.765 -30.004 -8.001 -99.200 -91.000 TYR 79 0.840 11.586 -29.602 -13.133 -99.200 -91.000 TYR 84 0.840 -3.061 -33.019 -16.021 -99.200 -91.000 TYR 94 0.840 10.725 -23.053 -13.579 -99.200 -91.000 PHE 109 1.000 26.395 -20.961 -4.467 -99.200 -91.000 HIS 110 0.900 32.242 -25.002 -2.923 -99.200 -91.000 PHE 129 1.000 8.545 -39.817 -4.241 -99.200 -91.000 HIS 135 0.900 18.583 -44.136 2.485 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2w0iA1 MET 0 H -0.03 0.06 0.02 -0.55 8.47 7.97 2w0iA1 MET 0 HA -0.01 0.31 0.71 -0.75 4.52 4.77 2w0iA1 MET 0 HB2 -0.03 -0.11 -0.02 -0.04 2.15 1.95 2w0iA1 MET 0 HB3 -0.02 0.03 -0.29 -0.04 2.03 1.70 2w0iA1 MET 0 HG2 -0.02 0.18 -0.06 -0.04 2.63 2.68 2w0iA1 MET 0 HG3 -0.03 -0.10 -0.05 -0.04 2.56 2.34 2w0iA1 MET 0 HE3 -0.04 0.00 -0.06 -0.04 2.10 1.96 2w0iA1 PRO 181 HA 0.01 0.05 0.49 -0.51 4.44 4.48 2w0iA1 PRO 181 HB2 0.01 0.09 -0.05 -0.04 2.28 2.29 2w0iA1 PRO 181 HB3 0.01 0.04 0.08 -0.04 2.02 2.10 2w0iA1 PRO 181 HG2 0.00 -0.09 0.02 -0.04 2.03 1.92 2w0iA1 PRO 181 HG3 0.00 0.05 0.06 -0.04 2.03 2.10 2w0iA1 PRO 181 HD2 -0.01 0.37 0.41 -0.04 3.68 4.40 2w0iA1 PRO 181 HD3 -0.00 0.23 0.30 -0.04 3.65 4.13 2w0iA1 LEU 182 H 0.03 0.14 0.13 -0.55 8.37 8.12 2w0iA1 LEU 182 HA -0.01 0.05 0.71 -0.75 4.35 4.34 2w0iA1 LEU 182 HB2 0.04 0.01 0.08 -0.04 1.64 1.73 2w0iA1 LEU 182 HB3 -0.08 0.00 -0.09 -0.04 1.64 1.43 2w0iA1 LEU 182 HG -0.04 0.00 -0.01 -0.04 1.64 1.54 2w0iA1 LEU 182 HD13 -0.21 0.01 -0.10 -0.04 0.93 0.59 2w0iA1 LEU 182 HD23 -0.12 -0.01 -0.13 -0.04 0.89 0.59 2w0iA1 GLN 183 H -0.01 0.62 0.35 -0.55 8.47 8.90 2w0iA1 GLN 183 HA 0.01 0.17 0.53 -0.75 4.36 4.31 2w0iA1 GLN 183 HB2 0.00 -0.11 0.26 -0.04 2.15 2.26 2w0iA1 GLN 183 HB3 0.01 -0.05 0.14 -0.04 2.02 2.08 2w0iA1 GLN 183 HG2 0.01 0.06 0.03 -0.04 2.40 2.46 2w0iA1 GLN 183 HG3 0.01 0.09 -0.04 -0.04 2.39 2.40 2w0iA1 GLN 183 HE21 0.01 -0.00 -0.07 -0.04 6.97 6.87 2w0iA1 GLN 183 HE22 0.01 -0.00 -0.13 -0.04 7.69 7.52 2w0iA1 PRO 184 HA 0.03 0.12 0.45 -0.51 4.44 4.53 2w0iA1 PRO 184 HB2 0.02 -0.01 0.08 -0.04 2.28 2.33 2w0iA1 PRO 184 HB3 0.02 0.08 0.08 -0.04 2.02 2.16 2w0iA1 PRO 184 HG2 0.02 0.06 0.09 -0.04 2.03 2.16 2w0iA1 PRO 184 HG3 0.03 0.11 0.09 -0.04 2.03 2.22 2w0iA1 PRO 184 HD2 0.01 0.07 0.23 -0.04 3.68 3.95 2w0iA1 PRO 184 HD3 0.02 0.23 0.23 -0.04 3.65 4.08 2w0iA1 GLU 185 H 0.00 0.13 -0.18 -0.55 8.60 8.00 2w0iA1 GLU 185 HA -0.00 0.12 0.53 -0.75 4.29 4.18 2w0iA1 GLU 185 HB2 0.01 -0.06 0.08 -0.04 2.09 2.08 2w0iA1 GLU 185 HB3 0.01 0.06 -0.02 -0.04 1.99 2.00 2w0iA1 GLU 185 HG2 0.01 -0.04 0.03 -0.04 2.34 2.30 2w0iA1 GLU 185 HG3 0.01 0.06 0.02 -0.04 2.34 2.40 2w0iA1 ALA 186 H -0.03 0.16 -0.21 -0.55 8.40 7.77 2w0iA1 ALA 186 HA -0.08 0.05 0.46 -0.75 4.34 4.02 2w0iA1 ALA 186 HB3 -0.07 0.02 -0.01 -0.04 1.41 1.31 2w0iA1 GLN 187 H -0.08 0.41 -0.21 -0.55 8.47 8.05 2w0iA1 GLN 187 HA -0.57 0.04 0.38 -0.75 4.36 3.45 2w0iA1 GLN 187 HB2 0.05 0.15 0.16 -0.04 2.15 2.47 2w0iA1 GLN 187 HB3 0.28 0.02 0.01 -0.04 2.02 2.29 2w0iA1 GLN 187 HG2 0.13 -0.05 -0.07 -0.04 2.40 2.37 2w0iA1 GLN 187 HG3 0.02 0.15 -0.28 -0.04 2.39 2.24 2w0iA1 GLN 187 HE21 0.08 -0.05 -0.02 -0.04 6.97 6.93 2w0iA1 GLN 187 HE22 0.08 0.53 -0.08 -0.04 7.69 8.18 2w0iA1 ARG 188 H -0.03 0.45 -0.23 -0.55 8.46 8.10 2w0iA1 ARG 188 HA 0.02 0.05 0.36 -0.75 4.34 4.01 2w0iA1 ARG 188 HB2 -0.00 0.11 0.20 -0.04 1.90 2.16 2w0iA1 ARG 188 HB3 -0.00 0.01 -0.08 -0.04 1.80 1.69 2w0iA1 ARG 188 HG2 0.02 -0.01 0.03 -0.04 1.67 1.67 2w0iA1 ARG 188 HG3 0.02 -0.00 -0.01 -0.04 1.67 1.64 2w0iA1 ARG 188 HD2 0.01 -0.00 -0.04 -0.04 3.22 3.15 2w0iA1 ARG 188 HD3 0.02 -0.00 -0.02 -0.04 3.22 3.17 2w0iA1 ALA 189 H -0.07 0.48 -0.14 -0.55 8.40 8.13 2w0iA1 ALA 189 HA -0.04 0.02 0.49 -0.75 4.34 4.06 2w0iA1 ALA 189 HB3 -0.08 0.03 0.06 -0.04 1.41 1.38 2w0iA1 LEU 190 H -0.24 0.47 -0.26 -0.55 8.37 7.78 2w0iA1 LEU 190 HA -0.26 -0.01 0.41 -0.75 4.35 3.74 2w0iA1 LEU 190 HB2 -0.57 0.18 0.12 -0.04 1.64 1.34 2w0iA1 LEU 190 HB3 -0.36 0.03 -0.05 -0.04 1.64 1.23 2w0iA1 LEU 190 HG -0.49 0.05 -0.03 -0.04 1.64 1.13 2w0iA1 LEU 190 HD13 -0.92 -0.02 -0.10 -0.04 0.93 -0.15 2w0iA1 LEU 190 HD23 -0.78 -0.01 -0.08 -0.04 0.89 -0.03 2w0iA1 GLN 191 H -0.05 0.47 -0.12 -0.55 8.47 8.23 2w0iA1 GLN 191 HA 0.06 0.09 0.46 -0.75 4.36 4.21 2w0iA1 GLN 191 HB2 0.03 0.08 0.17 -0.04 2.15 2.38 2w0iA1 GLN 191 HB3 0.05 -0.04 0.04 -0.04 2.02 2.03 2w0iA1 GLN 191 HG2 0.17 0.27 0.10 -0.04 2.40 2.90 2w0iA1 GLN 191 HG3 0.11 -0.09 -0.03 -0.04 2.39 2.34 2w0iA1 GLN 191 HE21 0.05 0.03 0.00 -0.04 6.97 7.01 2w0iA1 GLN 191 HE22 0.17 -0.05 -0.02 -0.04 7.69 7.74 2w0iA1 GLN 192 H -0.02 0.55 -0.16 -0.55 8.47 8.30 2w0iA1 GLN 192 HA 0.01 0.03 0.47 -0.75 4.36 4.11 2w0iA1 GLN 192 HB2 -0.01 0.14 0.13 -0.04 2.15 2.37 2w0iA1 GLN 192 HB3 0.01 -0.11 -0.11 -0.04 2.02 1.77 2w0iA1 GLN 192 HG2 0.01 -0.04 -0.00 -0.04 2.40 2.33 2w0iA1 GLN 192 HG3 0.00 0.22 0.05 -0.04 2.39 2.63 2w0iA1 GLN 192 HE21 0.02 -0.04 -0.07 -0.04 6.97 6.84 2w0iA1 GLN 192 HE22 0.00 0.03 -0.19 -0.04 7.69 7.49 2w0iA1 LEU 193 H -0.04 0.56 -0.17 -0.55 8.37 8.18 2w0iA1 LEU 193 HA 0.00 0.07 0.41 -0.75 4.35 4.08 2w0iA1 LEU 193 HB2 -0.05 -0.02 -0.03 -0.04 1.64 1.50 2w0iA1 LEU 193 HB3 -0.09 0.12 0.09 -0.04 1.64 1.72 2w0iA1 LEU 193 HG -0.00 0.04 -0.28 -0.04 1.64 1.36 2w0iA1 LEU 193 HD13 0.03 -0.01 -0.19 -0.04 0.93 0.73 2w0iA1 LEU 193 HD23 -0.01 -0.03 -0.21 -0.04 0.89 0.59 2w0iA1 LYS 194 H -0.02 0.55 -0.20 -0.55 8.42 8.20 2w0iA1 LYS 194 HA 0.01 -0.00 0.41 -0.75 4.32 3.99 2w0iA1 LYS 194 HB2 0.02 0.03 0.11 -0.04 1.87 1.99 2w0iA1 LYS 194 HB3 0.03 0.17 0.17 -0.04 1.79 2.11 2w0iA1 LYS 194 HG2 0.05 -0.03 -0.00 -0.04 1.46 1.44 2w0iA1 LYS 194 HG3 0.03 -0.05 -0.09 -0.04 1.46 1.31 2w0iA1 GLN 195 H 0.01 0.30 -0.29 -0.55 8.47 7.95 2w0iA1 GLN 195 HA 0.01 0.13 0.75 -0.75 4.36 4.50 2w0iA1 GLN 195 HB2 0.01 -0.01 0.13 -0.04 2.15 2.25 2w0iA1 GLN 195 HB3 0.01 -0.06 0.16 -0.04 2.02 2.09 2w0iA1 GLN 195 HG2 0.02 0.11 -0.00 -0.04 2.40 2.49 2w0iA1 GLN 195 HG3 0.02 -0.07 0.01 -0.04 2.39 2.30 2w0iA1 GLN 195 HE21 0.01 -0.03 -0.01 -0.04 6.97 6.90 2w0iA1 GLN 195 HE22 0.02 -0.00 -0.03 -0.04 7.69 7.64 2w0iA1 LYS 196 H 0.01 0.48 -0.47 -0.55 8.42 7.88 2w0iA1 LYS 196 HA 0.01 0.14 0.36 -0.75 4.32 4.08 2w0iA1 LYS 196 HB2 0.01 0.11 0.05 -0.04 1.87 2.00 2w0iA1 LYS 196 HB3 0.01 -0.10 0.18 -0.04 1.79 1.83 2w0iA1 LYS 196 HG2 0.01 0.03 0.03 -0.04 1.46 1.49 2w0iA1 LYS 196 HG3 0.01 0.07 -0.23 -0.04 1.46 1.27 2w0iA1 LYS 196 HD2 0.00 -0.03 -0.03 -0.04 1.69 1.59 2w0iA1 LYS 196 HD3 -0.00 -0.08 -0.02 -0.04 1.68 1.54 2w0iA1 LYS 196 HE2 0.00 0.01 -0.03 -0.04 2.99 2.94 2w0iA1 LYS 196 HE3 -0.00 -0.07 0.00 -0.04 2.99 2.88 2w0iA1 MET 197 H 0.01 0.43 -0.21 -0.55 8.47 8.16 2w0iA1 MET 197 HA 0.02 0.10 0.61 -0.75 4.52 4.50 2w0iA1 MET 197 HB2 0.02 -0.05 0.02 -0.04 2.15 2.10 2w0iA1 MET 197 HB3 0.02 -0.07 0.04 -0.04 2.03 1.98 2w0iA1 MET 197 HG2 0.02 -0.01 -0.02 -0.04 2.63 2.58 2w0iA1 MET 197 HG3 0.01 0.10 -0.11 -0.04 2.56 2.52 2w0iA1 MET 197 HE3 0.01 0.02 0.00 -0.04 2.10 2.09 2w0iA1 VAL 198 H 0.03 0.23 -0.24 -0.55 8.24 7.70 2w0iA1 VAL 198 HA 0.06 0.17 0.55 -0.75 4.13 4.17 2w0iA1 VAL 198 HB 0.09 0.04 0.13 -0.04 2.12 2.34 2w0iA1 VAL 198 HG13 0.05 -0.01 -0.11 -0.04 0.97 0.86 2w0iA1 VAL 198 HG23 0.02 -0.04 -0.24 -0.04 0.95 0.65 2w0iA1 ASN 199 H 0.13 0.16 0.10 -0.55 8.53 8.38 2w0iA1 ASN 199 HA 0.04 0.25 0.95 -0.75 4.76 5.25 2w0iA1 ASN 199 HB2 -0.00 0.05 0.26 -0.04 2.88 3.14 2w0iA1 ASN 199 HB3 0.04 0.07 -0.03 -0.04 2.79 2.83 2w0iA1 ASN 199 HD21 0.10 -0.15 -0.04 -0.04 7.03 6.91 2w0iA1 ASN 199 HD22 0.07 0.05 -0.01 -0.04 7.74 7.81 2w0iA1 TYR 200 H 0.19 0.18 0.01 -0.55 8.29 8.12 2w0iA1 TYR 200 HA 0.26 0.33 0.94 -0.75 4.56 5.32 2w0iA1 TYR 200 HB2 0.33 0.04 -0.14 -0.04 3.06 3.25 2w0iA1 TYR 200 HB3 0.19 0.17 -0.09 -0.04 2.98 3.21 2w0iA1 TYR 200 HD2 0.23 -0.05 -0.19 -0.04 7.15 7.10 2w0iA1 TYR 200 HE2 -0.16 -0.07 -0.14 -0.04 6.85 6.45 2w0iA1 ILE 201 H -0.44 0.69 0.37 -0.55 8.25 8.31 2w0iA1 ILE 201 HA -0.21 0.23 0.94 -0.75 4.18 4.39 2w0iA1 ILE 201 HB 0.09 -0.09 0.04 -0.04 1.89 1.89 2w0iA1 ILE 201 HG12 -0.05 0.05 -0.13 -0.04 1.49 1.32 2w0iA1 ILE 201 HG13 -0.03 -0.05 -0.44 -0.04 1.21 0.64 2w0iA1 ILE 201 HG23 -0.06 -0.01 -0.17 -0.04 0.93 0.65 2w0iA1 ILE 201 HD13 -0.21 0.02 -0.30 -0.04 0.88 0.35 2w0iA1 GLN 202 H -0.28 0.61 0.37 -0.55 8.47 8.62 2w0iA1 GLN 202 HA -0.23 0.36 1.17 -0.75 4.36 4.91 2w0iA1 GLN 202 HB2 0.01 0.04 0.08 -0.04 2.15 2.24 2w0iA1 GLN 202 HB3 -0.29 -0.21 0.24 -0.04 2.02 1.72 2w0iA1 GLN 202 HG2 -0.09 -0.06 -0.08 -0.04 2.40 2.13 2w0iA1 GLN 202 HG3 -0.25 0.13 0.18 -0.04 2.39 2.42 2w0iA1 GLN 202 HE21 0.23 0.05 0.06 -0.04 6.97 7.26 2w0iA1 GLN 202 HE22 0.37 -0.04 0.06 -0.04 7.69 8.04 2w0iA1 MET 203 H -0.04 0.76 0.39 -0.55 8.47 9.03 2w0iA1 MET 203 HA 0.04 0.16 1.07 -0.75 4.52 5.03 2w0iA1 MET 203 HB2 0.30 -0.04 -0.00 -0.04 2.15 2.36 2w0iA1 MET 203 HB3 0.16 0.02 0.03 -0.04 2.03 2.20 2w0iA1 MET 203 HG2 0.04 -0.01 -0.15 -0.04 2.63 2.47 2w0iA1 MET 203 HG3 0.15 -0.02 -0.39 -0.04 2.56 2.25 2w0iA1 MET 203 HE3 -0.20 0.01 -0.14 -0.04 2.10 1.73 2w0iA1 LYS 204 H 0.07 0.58 0.37 -0.55 8.42 8.88 2w0iA1 LYS 204 HA 0.11 0.14 0.77 -0.75 4.32 4.58 2w0iA1 LYS 204 HB2 0.15 0.02 0.20 -0.04 1.87 2.20 2w0iA1 LYS 204 HB3 0.04 0.06 -0.08 -0.04 1.79 1.77 2w0iA1 LYS 204 HG2 0.05 -0.00 -0.10 -0.04 1.46 1.36 2w0iA1 LYS 204 HG3 0.05 -0.00 -0.40 -0.04 1.46 1.07 2w0iA1 LYS 204 HD2 0.04 0.02 -0.07 -0.04 1.69 1.64 2w0iA1 LYS 204 HD3 0.04 -0.02 -0.10 -0.04 1.68 1.55 2w0iA1 LYS 204 HE2 0.07 0.03 0.04 -0.04 2.99 3.09 2w0iA1 LYS 204 HE3 0.04 -0.01 -0.00 -0.04 2.99 2.97 2w0iA1 LEU 205 H 0.06 0.19 0.16 -0.55 8.37 8.23 2w0iA1 LEU 205 HA -0.06 0.19 0.93 -0.75 4.35 4.67 2w0iA1 LEU 205 HB2 -0.33 -0.03 0.10 -0.04 1.64 1.34 2w0iA1 LEU 205 HB3 -0.18 0.03 -0.11 -0.04 1.64 1.34 2w0iA1 LEU 205 HG -1.29 -0.01 -0.06 -0.04 1.64 0.24 2w0iA1 LEU 205 HD13 -0.51 0.02 -0.20 -0.04 0.93 0.20 2w0iA1 LEU 205 HD23 -0.05 0.02 -0.13 -0.04 0.89 0.68 2w0iA1 ASP 206 H -0.01 0.89 0.32 -0.55 8.40 9.05 2w0iA1 ASP 206 HA 0.01 0.15 0.92 -0.75 4.63 4.96 2w0iA1 ASP 206 HB2 0.01 0.08 0.05 -0.04 2.71 2.81 2w0iA1 ASP 206 HB3 0.01 0.11 0.11 -0.04 2.70 2.88 2w0iA1 LEU 207 H 0.01 0.28 0.04 -0.55 8.37 8.16 2w0iA1 LEU 207 HA -0.01 0.14 0.45 -0.75 4.35 4.17 2w0iA1 LEU 207 HB2 0.02 0.02 0.06 -0.04 1.64 1.70 2w0iA1 LEU 207 HB3 0.01 0.06 0.08 -0.04 1.64 1.74 2w0iA1 LEU 207 HG 0.00 0.04 -0.09 -0.04 1.64 1.55 2w0iA1 LEU 207 HD13 0.05 0.01 0.00 -0.04 0.93 0.94 2w0iA1 LEU 207 HD23 -0.05 0.01 -0.09 -0.04 0.89 0.71 2w0iA1 GLU 208 H 0.01 0.01 -0.17 -0.55 8.60 7.90 2w0iA1 GLU 208 HA 0.01 0.17 0.59 -0.75 4.29 4.30 2w0iA1 GLU 208 HB2 0.01 -0.03 0.03 -0.04 2.09 2.05 2w0iA1 GLU 208 HB3 0.01 0.07 0.03 -0.04 1.99 2.05 2w0iA1 ARG 209 H 0.00 -0.01 -0.14 -0.55 8.46 7.76 2w0iA1 ARG 209 HA 0.00 0.20 0.61 -0.75 4.34 4.40 2w0iA1 ARG 209 HB2 0.00 -0.05 -0.09 -0.04 1.90 1.72 2w0iA1 ARG 209 HB3 0.00 0.06 0.03 -0.04 1.80 1.86 2w0iA1 ARG 209 HG2 0.00 0.06 -0.05 -0.04 1.67 1.65 2w0iA1 ARG 209 HG3 0.01 -0.11 -0.05 -0.04 1.67 1.48 2w0iA1 ARG 209 HD2 0.01 -0.05 -0.03 -0.04 3.22 3.11 2w0iA1 ARG 209 HD3 0.01 0.04 -0.03 -0.04 3.22 3.19 2w0iA1 GLU 210 H -0.01 0.06 -0.23 -0.55 8.60 7.88 2w0iA1 GLU 210 HA -0.02 0.00 0.31 -0.75 4.29 3.83 2w0iA1 GLU 210 HB2 -0.01 0.20 0.11 -0.04 2.09 2.35 2w0iA1 GLU 210 HB3 -0.01 -0.07 0.14 -0.04 1.99 2.01 2w0iA1 GLU 210 HG2 -0.01 -0.04 -0.04 -0.04 2.34 2.22 2w0iA1 GLU 210 HG3 -0.01 0.03 -0.38 -0.04 2.34 1.94 2w0iA1 THR 211 H -0.01 0.25 0.16 -0.55 8.28 8.14 2w0iA1 THR 211 HA -0.01 0.27 0.79 -0.75 4.39 4.70 2w0iA1 THR 211 HB 0.00 0.11 0.07 -0.04 4.32 4.47 2w0iA1 THR 211 HG23 0.00 0.04 -0.26 -0.04 1.22 0.96 2w0iA1 ILE 212 H -0.00 0.75 0.17 -0.55 8.25 8.61 2w0iA1 ILE 212 HA 0.02 0.17 0.97 -0.75 4.18 4.59 2w0iA1 ILE 212 HB -0.00 -0.05 0.01 -0.04 1.89 1.81 2w0iA1 ILE 212 HG12 0.04 -0.02 -0.12 -0.04 1.49 1.35 2w0iA1 ILE 212 HG13 -0.01 0.00 -0.29 -0.04 1.21 0.87 2w0iA1 ILE 212 HG23 0.09 0.00 -0.18 -0.04 0.93 0.80 2w0iA1 ILE 212 HD13 -0.04 0.00 -0.10 -0.04 0.88 0.70 2w0iA1 GLU 213 H 0.04 0.72 0.32 -0.55 8.60 9.13 2w0iA1 GLU 213 HA 0.01 0.02 0.64 -0.75 4.29 4.21 2w0iA1 GLU 213 HB2 0.02 -0.05 -0.11 -0.04 2.09 1.91 2w0iA1 GLU 213 HB3 0.03 0.03 -0.03 -0.04 1.99 1.98 2w0iA1 GLU 213 HG2 0.03 0.15 -0.43 -0.04 2.34 2.05 2w0iA1 GLU 213 HG3 0.02 -0.04 -0.01 -0.04 2.34 2.27 2w0iA1 LEU 214 H 0.01 0.03 0.16 -0.55 8.37 8.03 2w0iA1 LEU 214 HA 0.01 0.16 0.78 -0.75 4.35 4.54 2w0iA1 LEU 214 HB2 -0.01 -0.09 -0.10 -0.04 1.64 1.40 2w0iA1 LEU 214 HB3 0.01 -0.04 0.01 -0.04 1.64 1.58 2w0iA1 LEU 214 HG 0.03 0.04 -0.50 -0.04 1.64 1.17 2w0iA1 LEU 214 HD13 -0.02 0.06 -0.04 -0.04 0.93 0.88 2w0iA1 LEU 214 HD23 0.01 0.03 -0.20 -0.04 0.89 0.70 2w0iA1 VAL 215 H -0.00 0.81 0.41 -0.55 8.24 8.91 2w0iA1 VAL 215 HA 0.06 0.09 0.74 -0.75 4.13 4.27 2w0iA1 VAL 215 HB -0.02 -0.01 0.09 -0.04 2.12 2.14 2w0iA1 VAL 215 HG13 0.17 -0.00 -0.09 -0.04 0.97 1.01 2w0iA1 VAL 215 HG23 0.03 -0.01 -0.18 -0.04 0.95 0.74 2w0iA1 HIS 216 H -0.09 0.31 0.34 -0.55 8.41 8.43 2w0iA1 HIS 216 HA 0.06 0.11 0.36 -0.75 4.63 4.42 2w0iA1 HIS 216 HB2 0.09 -0.08 0.18 -0.04 3.26 3.41 2w0iA1 HIS 216 HB3 0.08 0.21 -0.10 -0.04 3.20 3.34 2w0iA1 HIS 216 HD2 0.10 0.02 -0.14 -0.04 6.97 6.90 2w0iA1 HIS 216 HE1 0.08 0.11 -0.12 -0.04 7.75 7.77 2w0iA1 THR 217 H 0.26 0.16 0.09 -0.55 8.28 8.25 2w0iA1 THR 217 HA 0.19 0.29 0.80 -0.75 4.39 4.92 2w0iA1 THR 217 HB 0.10 0.07 0.27 -0.04 4.32 4.72 2w0iA1 THR 217 HG23 0.02 -0.03 -0.07 -0.04 1.22 1.10 2w0iA1 GLU 218 H 0.93 0.03 -0.10 -0.55 8.60 8.92 2w0iA1 GLU 218 HA 0.15 0.08 0.30 -0.75 4.29 4.05 2w0iA1 GLU 218 HB2 0.10 -0.01 -0.00 -0.04 2.09 2.14 2w0iA1 GLU 218 HB3 0.02 0.11 0.01 -0.04 1.99 2.09 2w0iA1 GLU 218 HG2 -0.02 0.03 0.03 -0.04 2.34 2.33 2w0iA1 GLU 218 HG3 -0.09 -0.15 0.05 -0.04 2.34 2.10 2w0iA1 PRO 219 HA 0.14 -0.01 0.49 -0.51 4.44 4.54 2w0iA1 PRO 219 HB2 0.06 -0.02 0.08 -0.04 2.28 2.35 2w0iA1 PRO 219 HB3 0.07 0.03 0.06 -0.04 2.02 2.14 2w0iA1 PRO 219 HG2 0.05 0.02 0.10 -0.04 2.03 2.16 2w0iA1 PRO 219 HG3 0.07 0.10 0.13 -0.04 2.03 2.29 2w0iA1 PRO 219 HD2 0.06 0.04 0.22 -0.04 3.68 3.96 2w0iA1 PRO 219 HD3 0.09 0.18 0.23 -0.04 3.65 4.11 2w0iA1 THR 220 H 0.17 0.19 0.08 -0.55 8.28 8.18 2w0iA1 THR 220 HA 0.04 0.06 0.74 -0.75 4.39 4.47 2w0iA1 THR 220 HB 0.23 -0.01 -0.01 -0.04 4.32 4.49 2w0iA1 THR 220 HG23 -0.22 0.02 -0.26 -0.04 1.22 0.72 2w0iA1 ASP 221 H 0.07 0.10 0.08 -0.55 8.40 8.11 2w0iA1 ASP 221 HA 0.21 0.24 0.78 -0.75 4.63 5.11 2w0iA1 ASP 221 HB2 0.06 -0.10 0.07 -0.04 2.71 2.71 2w0iA1 ASP 221 HB3 0.10 -0.04 0.15 -0.04 2.70 2.88 2w0iA1 VAL 222 H 0.26 0.22 0.17 -0.55 8.24 8.33 2w0iA1 VAL 222 HA 0.07 0.14 0.32 -0.75 4.13 3.90 2w0iA1 VAL 222 HB 0.19 -0.04 0.14 -0.04 2.12 2.38 2w0iA1 VAL 222 HG13 0.07 0.01 -0.14 -0.04 0.97 0.87 2w0iA1 VAL 222 HG23 0.51 0.03 0.07 -0.04 0.95 1.52 2w0iA1 ALA 223 H 0.06 0.02 -0.30 -0.55 8.40 7.63 2w0iA1 ALA 223 HA -0.01 0.09 0.31 -0.75 4.34 3.98 2w0iA1 ALA 223 HB3 0.02 0.01 0.04 -0.04 1.41 1.44 2w0iA1 GLN 224 H -0.01 0.12 -0.29 -0.55 8.47 7.74 2w0iA1 GLN 224 HA -0.06 0.11 0.65 -0.75 4.36 4.30 2w0iA1 GLN 224 HB2 -0.04 0.06 0.04 -0.04 2.15 2.17 2w0iA1 GLN 224 HB3 -0.06 0.03 0.06 -0.04 2.02 2.00 2w0iA1 GLN 224 HG2 -0.02 0.05 -0.01 -0.04 2.40 2.37 2w0iA1 GLN 224 HG3 -0.00 -0.13 -0.02 -0.04 2.39 2.20 2w0iA1 GLN 224 HE21 0.00 0.08 -0.01 -0.04 6.97 7.00 2w0iA1 GLN 224 HE22 -0.02 -0.00 -0.00 -0.04 7.69 7.62 2w0iA1 LEU 225 H -0.15 0.31 -0.34 -0.55 8.37 7.63 2w0iA1 LEU 225 HA -0.33 -0.00 0.23 -0.75 4.35 3.50 2w0iA1 LEU 225 HB2 -0.59 -0.02 0.01 -0.04 1.64 0.99 2w0iA1 LEU 225 HB3 -0.33 0.23 0.09 -0.04 1.64 1.59 2w0iA1 LEU 225 HG -0.39 -0.02 -0.22 -0.04 1.64 0.97 2w0iA1 LEU 225 HD13 -0.41 -0.02 -0.09 -0.04 0.93 0.38 2w0iA1 LEU 225 HD23 -0.96 0.00 -0.11 -0.04 0.89 -0.22 2w0iA1 PRO 226 HA -0.18 0.02 0.42 -0.51 4.44 4.20 2w0iA1 PRO 226 HB2 -0.10 -0.00 -0.15 -0.04 2.28 1.99 2w0iA1 PRO 226 HB3 -0.12 -0.08 -0.40 -0.04 2.02 1.37 2w0iA1 PRO 226 HG2 -0.09 0.00 -0.04 -0.04 2.03 1.86 2w0iA1 PRO 226 HG3 -0.13 0.14 -0.04 -0.04 2.03 1.95 2w0iA1 PRO 226 HD2 -0.11 0.14 -0.31 -0.04 3.68 3.36 2w0iA1 PRO 226 HD3 -0.16 0.27 0.07 -0.04 3.65 3.79 2w0iA1 SER 227 H -0.11 0.32 -0.37 -0.55 8.46 7.76 2w0iA1 SER 227 HA -0.06 0.00 0.38 -0.75 4.49 4.05 2w0iA1 SER 227 HB2 -0.05 -0.06 0.07 -0.04 3.95 3.86 2w0iA1 SER 227 HB3 -0.06 -0.06 0.08 -0.04 3.93 3.85 2w0iA1 ARG 228 H -0.15 0.46 -0.43 -0.55 8.46 7.78 2w0iA1 ARG 228 HA 0.02 0.07 0.53 -0.75 4.34 4.20 2w0iA1 ARG 228 HB2 -0.21 0.12 -0.02 -0.04 1.90 1.75 2w0iA1 ARG 228 HB3 0.01 -0.09 0.06 -0.04 1.80 1.73 2w0iA1 ARG 228 HG2 -0.33 0.11 -0.06 -0.04 1.67 1.35 2w0iA1 ARG 228 HG3 -1.04 -0.04 -0.10 -0.04 1.67 0.44 2w0iA1 ARG 228 HD2 0.03 -0.05 -0.09 -0.04 3.22 3.06 2w0iA1 ARG 228 HD3 -0.09 -0.01 -0.29 -0.04 3.22 2.79 2w0iA1 VAL 229 H -0.07 0.40 -0.44 -0.55 8.24 7.58 2w0iA1 VAL 229 HA 0.10 0.18 0.63 -0.75 4.13 4.28 2w0iA1 VAL 229 HB -0.12 -0.06 0.16 -0.04 2.12 2.06 2w0iA1 VAL 229 HG13 -0.07 0.00 -0.24 -0.04 0.97 0.62 2w0iA1 VAL 229 HG23 -0.36 0.03 -0.16 -0.04 0.95 0.41 2w0iA1 PRO 230 HA -0.01 0.07 0.52 -0.51 4.44 4.51 2w0iA1 PRO 230 HB2 -0.03 0.04 0.06 -0.04 2.28 2.30 2w0iA1 PRO 230 HB3 -0.01 -0.04 0.08 -0.04 2.02 2.01 2w0iA1 PRO 230 HG2 0.00 0.04 -0.01 -0.04 2.03 2.02 2w0iA1 PRO 230 HG3 0.04 0.05 -0.02 -0.04 2.03 2.06 2w0iA1 PRO 230 HD2 0.06 0.07 0.17 -0.04 3.68 3.94 2w0iA1 PRO 230 HD3 0.14 0.45 0.17 -0.04 3.65 4.37 2w0iA1 ARG 231 H -0.02 0.15 0.19 -0.55 8.46 8.22 2w0iA1 ARG 231 HA -0.04 0.15 0.70 -0.75 4.34 4.40 2w0iA1 ARG 231 HB2 -0.03 -0.01 0.05 -0.04 1.90 1.88 2w0iA1 ARG 231 HB3 -0.03 -0.00 0.07 -0.04 1.80 1.80 2w0iA1 ARG 231 HG2 -0.04 -0.03 0.07 -0.04 1.67 1.63 2w0iA1 ARG 231 HG3 -0.03 0.05 0.08 -0.04 1.67 1.73 2w0iA1 ARG 231 HD2 -0.04 -0.01 0.02 -0.04 3.22 3.15 2w0iA1 ARG 231 HD3 -0.04 0.01 0.02 -0.04 3.22 3.17 2w0iA1 ASP 232 H -0.03 0.01 -0.18 -0.55 8.40 7.65 2w0iA1 ASP 232 HA -0.02 0.26 0.89 -0.75 4.63 5.01 2w0iA1 ASP 232 HB2 -0.02 0.06 0.14 -0.04 2.71 2.85 2w0iA1 ASP 232 HB3 -0.02 -0.02 -0.08 -0.04 2.70 2.54 2w0iA1 ALA 233 H -0.07 0.26 -0.16 -0.55 8.40 7.89 2w0iA1 ALA 233 HA -0.10 0.06 0.56 -0.75 4.34 4.10 2w0iA1 ALA 233 HB3 -0.06 0.02 -0.02 -0.04 1.41 1.31 2w0iA1 ALA 234 H -0.34 0.02 0.12 -0.55 8.40 7.66 2w0iA1 ALA 234 HA -0.31 0.28 0.70 -0.75 4.34 4.25 2w0iA1 ALA 234 HB3 -0.85 -0.03 0.10 -0.04 1.41 0.60 2w0iA1 ARG 235 H -0.23 0.58 0.42 -0.55 8.46 8.68 2w0iA1 ARG 235 HA -0.23 0.13 0.92 -0.75 4.34 4.40 2w0iA1 ARG 235 HB2 -0.16 -0.05 0.07 -0.04 1.90 1.72 2w0iA1 ARG 235 HB3 -0.46 0.10 0.16 -0.04 1.80 1.55 2w0iA1 ARG 235 HG2 -0.11 0.02 -0.46 -0.04 1.67 1.07 2w0iA1 ARG 235 HG3 -0.04 0.01 -0.00 -0.04 1.67 1.59 2w0iA1 ARG 235 HD2 -0.08 0.01 0.00 -0.04 3.22 3.10 2w0iA1 ARG 235 HD3 -0.08 0.06 0.27 -0.04 3.22 3.43 2w0iA1 TYR 236 H -0.17 0.60 0.37 -0.55 8.29 8.53 2w0iA1 TYR 236 HA -0.16 0.25 1.02 -0.75 4.56 4.91 2w0iA1 TYR 236 HB2 0.06 -0.10 0.07 -0.04 3.06 3.05 2w0iA1 TYR 236 HB3 0.11 0.04 0.03 -0.04 2.98 3.12 2w0iA1 TYR 236 HD2 0.13 0.01 -0.07 -0.04 7.15 7.18 2w0iA1 TYR 236 HE2 -0.22 0.01 -0.13 -0.04 6.85 6.47 2w0iA1 HIS 237 H -0.34 0.55 0.36 -0.55 8.41 8.44 2w0iA1 HIS 237 HA -0.13 0.34 1.22 -0.75 4.63 5.31 2w0iA1 HIS 237 HB2 -0.12 -0.11 0.03 -0.04 3.26 3.02 2w0iA1 HIS 237 HB3 0.06 0.05 0.01 -0.04 3.20 3.27 2w0iA1 HIS 237 HD2 -0.13 0.13 -0.26 -0.04 6.97 6.67 2w0iA1 HIS 237 HE1 0.05 0.34 -0.02 -0.04 7.75 8.08 2w0iA1 PHE 238 H 0.05 0.67 0.39 -0.55 8.34 8.89 2w0iA1 PHE 238 HA 0.17 0.29 1.00 -0.75 4.62 5.33 2w0iA1 PHE 238 HB2 -0.02 -0.08 0.06 -0.04 3.15 3.08 2w0iA1 PHE 238 HB3 0.07 0.04 -0.09 -0.04 3.06 3.04 2w0iA1 PHE 238 HD2 0.06 0.02 -0.18 -0.04 7.28 7.15 2w0iA1 PHE 238 HE2 0.00 -0.02 -0.17 -0.04 7.38 7.15 2w0iA1 PHE 238 HZ -0.11 -0.03 -0.17 -0.04 7.32 6.98 2w0iA1 PHE 239 H 0.32 0.65 0.31 -0.55 8.34 9.07 2w0iA1 PHE 239 HA 0.22 0.28 1.08 -0.75 4.62 5.44 2w0iA1 PHE 239 HB2 0.24 -0.02 -0.21 -0.04 3.15 3.11 2w0iA1 PHE 239 HB3 0.11 -0.02 0.03 -0.04 3.06 3.14 2w0iA1 PHE 239 HD2 0.18 -0.01 -0.06 -0.04 7.28 7.35 2w0iA1 PHE 239 HE2 0.10 0.06 -0.15 -0.04 7.38 7.35 2w0iA1 PHE 239 HZ 0.14 -0.21 -0.14 -0.04 7.32 7.07 2w0iA1 LEU 240 H -0.22 0.75 0.26 -0.55 8.37 8.60 2w0iA1 LEU 240 HA -0.08 0.12 0.60 -0.75 4.35 4.23 2w0iA1 LEU 240 HB2 -0.04 0.00 0.06 -0.04 1.64 1.63 2w0iA1 LEU 240 HB3 -0.13 -0.02 0.28 -0.04 1.64 1.72 2w0iA1 LEU 240 HG -0.06 -0.08 -0.19 -0.04 1.64 1.27 2w0iA1 LEU 240 HD13 0.00 0.02 -0.28 -0.04 0.93 0.63 2w0iA1 LEU 240 HD23 -0.01 0.02 0.03 -0.04 0.89 0.89 2w0iA1 TYR 241 H 0.00 0.86 0.31 -0.55 8.29 8.91 2w0iA1 TYR 241 HA -0.27 0.03 0.61 -0.75 4.56 4.17 2w0iA1 TYR 241 HB2 0.13 -0.01 -0.01 -0.04 3.06 3.14 2w0iA1 TYR 241 HB3 -0.01 0.07 0.19 -0.04 2.98 3.19 2w0iA1 TYR 241 HD2 -0.06 0.01 -0.06 -0.04 7.15 6.99 2w0iA1 TYR 241 HE2 -0.20 -0.01 -0.14 -0.04 6.85 6.45 2w0iA1 LYS 242 H -0.01 0.19 0.22 -0.55 8.42 8.27 2w0iA1 LYS 242 HA -0.05 0.28 0.94 -0.75 4.32 4.73 2w0iA1 LYS 242 HB2 -0.00 -0.08 0.20 -0.04 1.87 1.94 2w0iA1 LYS 242 HB3 -0.03 0.04 0.09 -0.04 1.79 1.85 2w0iA1 LYS 242 HG2 -0.04 0.01 -0.09 -0.04 1.46 1.30 2w0iA1 LYS 242 HG3 -0.07 0.11 -0.11 -0.04 1.46 1.35 2w0iA1 LYS 242 HD2 -0.00 -0.07 0.03 -0.04 1.69 1.61 2w0iA1 LYS 242 HD3 -0.01 0.01 -0.01 -0.04 1.68 1.63 2w0iA1 HIS 243 H -0.22 0.81 0.41 -0.55 8.41 8.86 2w0iA1 HIS 243 HA -0.14 0.07 0.67 -0.75 4.63 4.48 2w0iA1 HIS 243 HB2 -0.20 -0.05 0.05 -0.04 3.26 3.03 2w0iA1 HIS 243 HB3 -1.00 0.03 -0.43 -0.04 3.20 1.76 2w0iA1 HIS 243 HD2 0.14 0.05 -0.31 -0.04 6.97 6.80 2w0iA1 HIS 243 HE1 -0.00 -0.02 -0.13 -0.04 7.75 7.55 2w0iA1 THR 244 H 0.05 0.21 0.14 -0.55 8.28 8.13 2w0iA1 THR 244 HA -0.15 0.23 0.84 -0.75 4.39 4.55 2w0iA1 THR 244 HB -0.01 -0.03 0.05 -0.04 4.32 4.30 2w0iA1 THR 244 HG23 -0.05 -0.02 -0.39 -0.04 1.22 0.72 2w0iA1 HIS 245 H -0.07 0.70 -0.00 -0.55 8.41 8.50 2w0iA1 HIS 245 HA -0.13 0.12 0.89 -0.75 4.63 4.76 2w0iA1 HIS 245 HB2 -0.30 -0.01 -0.06 -0.04 3.26 2.85 2w0iA1 HIS 245 HB3 -0.19 0.08 0.15 -0.04 3.20 3.19 2w0iA1 HIS 245 HD2 -0.13 0.01 -0.04 -0.04 6.97 6.77 2w0iA1 HIS 245 HE1 -0.09 0.05 -0.01 -0.04 7.75 7.65 2w0iA1 GLU 246 H -0.17 0.18 -0.02 -0.55 8.60 8.04 2w0iA1 GLU 246 HA -0.14 0.02 0.31 -0.75 4.29 3.73 2w0iA1 GLY 247 H -0.06 0.04 -0.18 -0.55 8.43 7.68 2w0iA1 GLY 247 HA2 -0.04 -0.03 0.23 -0.51 4.01 3.66 2w0iA1 GLY 247 HA3 -0.04 0.08 0.25 -0.51 4.01 3.79 2w0iA1 ASP 248 H -0.06 0.28 -0.89 -0.55 8.40 7.18 2w0iA1 ASP 248 HA -0.04 0.19 0.86 -0.75 4.63 4.89 2w0iA1 PRO 249 HA -0.13 0.07 0.73 -0.51 4.44 4.60 2w0iA1 PRO 249 HB2 -0.07 0.06 -0.03 -0.04 2.28 2.20 2w0iA1 PRO 249 HB3 -0.06 -0.05 0.04 -0.04 2.02 1.92 2w0iA1 PRO 249 HG2 -0.04 0.04 0.08 -0.04 2.03 2.07 2w0iA1 PRO 249 HG3 -0.03 0.01 0.04 -0.04 2.03 2.01 2w0iA1 PRO 249 HD2 -0.04 0.11 0.22 -0.04 3.68 3.93 2w0iA1 PRO 249 HD3 -0.04 0.18 -0.04 -0.04 3.65 3.71 2w0iA1 LEU 250 H -0.30 0.89 0.51 -0.55 8.37 8.92 2w0iA1 LEU 250 HA -0.10 0.16 0.83 -0.75 4.35 4.49 2w0iA1 LEU 250 HB2 -0.70 -0.07 -0.04 -0.04 1.64 0.78 2w0iA1 LEU 250 HB3 -0.10 -0.01 -0.04 -0.04 1.64 1.44 2w0iA1 LEU 250 HG -0.11 0.17 -0.26 -0.04 1.64 1.40 2w0iA1 LEU 250 HD13 0.10 -0.02 -0.07 -0.04 0.93 0.90 2w0iA1 LEU 250 HD23 -0.01 0.03 -0.04 -0.04 0.89 0.83 2w0iA1 GLU 251 H -0.03 0.24 0.10 -0.55 8.60 8.36 2w0iA1 GLU 251 HA -0.01 0.21 0.68 -0.75 4.29 4.41 2w0iA1 GLU 251 HB2 -0.01 0.02 0.15 -0.04 2.09 2.21 2w0iA1 GLU 251 HB3 -0.02 0.02 -0.05 -0.04 1.99 1.90 2w0iA1 GLU 251 HG2 -0.04 0.02 -0.05 -0.04 2.34 2.23 2w0iA1 GLU 251 HG3 -0.04 -0.05 -0.32 -0.04 2.34 1.88 2w0iA1 SER 252 H 0.12 0.68 0.20 -0.55 8.46 8.91 2w0iA1 SER 252 HA 0.08 0.17 0.74 -0.75 4.49 4.72 2w0iA1 SER 252 HB2 0.23 -0.01 0.06 -0.04 3.95 4.19 2w0iA1 SER 252 HB3 0.11 0.02 -0.02 -0.04 3.93 4.00 2w0iA1 VAL 253 H 0.08 0.25 0.26 -0.55 8.24 8.28 2w0iA1 VAL 253 HA 0.10 0.22 0.76 -0.75 4.13 4.46 2w0iA1 VAL 253 HB 0.11 0.17 0.18 -0.04 2.12 2.54 2w0iA1 VAL 253 HG13 0.24 -0.04 -0.26 -0.04 0.97 0.88 2w0iA1 VAL 253 HG23 0.06 0.01 -0.08 -0.04 0.95 0.90 2w0iA1 VAL 254 H 0.19 0.75 0.43 -0.55 8.24 9.06 2w0iA1 VAL 254 HA 0.13 0.17 0.99 -0.75 4.13 4.66 2w0iA1 VAL 254 HB 0.08 0.00 -0.02 -0.04 2.12 2.14 2w0iA1 VAL 254 HG13 0.11 0.04 -0.12 -0.04 0.97 0.96 2w0iA1 VAL 254 HG23 0.29 0.02 -0.02 -0.04 0.95 1.20 2w0iA1 PHE 255 H 0.21 0.63 0.34 -0.55 8.34 8.97 2w0iA1 PHE 255 HA -0.22 0.28 1.09 -0.75 4.62 5.02 2w0iA1 PHE 255 HB2 -0.08 -0.01 0.07 -0.04 3.15 3.08 2w0iA1 PHE 255 HB3 -0.04 -0.02 0.24 -0.04 3.06 3.20 2w0iA1 PHE 255 HD2 -0.75 -0.03 -0.05 -0.04 7.28 6.42 2w0iA1 PHE 255 HE2 -0.25 -0.05 -0.09 -0.04 7.38 6.96 2w0iA1 PHE 255 HZ -0.25 -0.03 -0.05 -0.04 7.32 6.94 2w0iA1 ILE 256 H -0.54 0.76 0.32 -0.55 8.25 8.24 2w0iA1 ILE 256 HA -0.25 0.27 1.08 -0.75 4.18 4.53 2w0iA1 ILE 256 HB -0.10 -0.04 -0.02 -0.04 1.89 1.69 2w0iA1 ILE 256 HG12 -0.04 -0.00 -0.24 -0.04 1.49 1.17 2w0iA1 ILE 256 HG13 -0.04 -0.05 -0.69 -0.04 1.21 0.38 2w0iA1 ILE 256 HG23 -0.11 -0.02 -0.39 -0.04 0.93 0.37 2w0iA1 ILE 256 HD13 -0.08 -0.00 -0.21 -0.04 0.88 0.55 2w0iA1 TYR 257 H -0.11 0.72 0.34 -0.55 8.29 8.69 2w0iA1 TYR 257 HA -0.08 0.21 1.02 -0.75 4.56 4.95 2w0iA1 TYR 257 HB2 0.17 -0.02 0.07 -0.04 3.06 3.24 2w0iA1 TYR 257 HB3 0.04 0.02 0.25 -0.04 2.98 3.25 2w0iA1 TYR 257 HD2 0.08 0.11 0.02 -0.04 7.15 7.32 2w0iA1 TYR 257 HE2 0.01 -0.04 -0.10 -0.04 6.85 6.68 2w0iA1 SER 258 H 0.04 0.64 0.29 -0.55 8.46 8.89 2w0iA1 SER 258 HA -0.25 0.26 1.01 -0.75 4.49 4.76 2w0iA1 SER 258 HB2 -0.09 -0.00 -0.17 -0.04 3.95 3.64 2w0iA1 SER 258 HB3 -0.04 -0.03 -0.18 -0.04 3.93 3.64 2w0iA1 MET 259 H -0.32 0.65 0.21 -0.55 8.47 8.47 2w0iA1 MET 259 HA -0.27 0.10 0.71 -0.75 4.52 4.30 2w0iA1 MET 259 HB2 -0.61 0.02 -0.13 -0.04 2.15 1.39 2w0iA1 MET 259 HB3 -0.49 0.06 0.06 -0.04 2.03 1.63 2w0iA1 MET 259 HG2 -0.09 0.00 -0.04 -0.04 2.63 2.47 2w0iA1 MET 259 HG3 -0.16 -0.07 -0.01 -0.04 2.56 2.28 2w0iA1 MET 259 HE3 -0.07 0.00 -0.04 -0.04 2.10 1.94 2w0iA1 PRO 260 HA -0.07 0.14 0.81 -0.51 4.44 4.81 2w0iA1 PRO 260 HB2 -0.02 0.07 0.12 -0.04 2.28 2.41 2w0iA1 PRO 260 HB3 -0.06 0.14 0.14 -0.04 2.02 2.20 2w0iA1 PRO 260 HG2 -0.08 -0.10 -0.33 -0.04 2.03 1.49 2w0iA1 PRO 260 HG3 -0.08 0.11 -0.40 -0.04 2.03 1.63 2w0iA1 PRO 260 HD2 -0.17 -0.02 -0.28 -0.04 3.68 3.17 2w0iA1 PRO 260 HD3 -0.14 0.20 -0.30 -0.04 3.65 3.37 2w0iA1 GLY 261 H -0.13 0.33 0.15 -0.55 8.43 8.24 2w0iA1 GLY 261 HA2 -0.11 0.03 0.22 -0.51 4.01 3.64 2w0iA1 GLY 261 HA3 -0.20 0.06 0.31 -0.51 4.01 3.66 2w0iA1 TYR 262 H -0.02 0.07 -0.26 -0.55 8.29 7.54 2w0iA1 TYR 262 HA -0.03 0.06 0.24 -0.75 4.56 4.08 2w0iA1 TYR 262 HB2 -0.04 0.02 0.03 -0.04 3.06 3.03 2w0iA1 TYR 262 HB3 -0.03 0.03 0.07 -0.04 2.98 3.01 2w0iA1 TYR 262 HD2 -0.03 0.02 0.03 -0.04 7.15 7.12 2w0iA1 TYR 262 HE2 -0.03 0.00 0.00 -0.04 6.85 6.78 2w0iA1 LYS 263 H 0.02 0.42 -0.49 -0.55 8.42 7.82 2w0iA1 LYS 263 HA 0.03 0.17 0.91 -0.75 4.32 4.68 2w0iA1 LYS 263 HB2 -0.01 0.08 -0.01 -0.04 1.87 1.88 2w0iA1 LYS 263 HB3 -0.00 -0.06 0.17 -0.04 1.79 1.86 2w0iA1 LYS 263 HG2 0.06 -0.19 -0.15 -0.04 1.46 1.14 2w0iA1 LYS 263 HG3 0.00 0.28 0.06 -0.04 1.46 1.76 2w0iA1 LYS 263 HD2 0.00 -0.03 -0.01 -0.04 1.69 1.61 2w0iA1 LYS 263 HD3 0.03 0.11 -0.23 -0.04 1.68 1.55 2w0iA1 LYS 263 HE2 -0.01 -0.05 -0.07 -0.04 2.99 2.83 2w0iA1 LYS 263 HE3 -0.02 -0.02 -0.05 -0.04 2.99 2.87 2w0iA1 CYS 264 H -0.03 0.29 -0.04 -0.55 8.50 8.17 2w0iA1 CYS 264 HA -0.02 0.15 0.93 -0.75 4.58 4.88 2w0iA1 CYS 264 HB2 -0.05 0.02 -0.07 -0.04 2.97 2.83 2w0iA1 CYS 264 HB3 -0.04 -0.12 -0.01 -0.04 2.97 2.76 2w0iA1 SER 265 H 0.00 0.08 0.16 -0.55 8.46 8.16 2w0iA1 SER 265 HA 0.00 0.22 0.50 -0.75 4.49 4.46 2w0iA1 SER 265 HB2 0.01 0.02 0.17 -0.04 3.95 4.11 2w0iA1 SER 265 HB3 0.01 0.15 0.14 -0.04 3.93 4.19 2w0iA1 ILE 266 H 0.01 0.21 0.19 -0.55 8.25 8.11 2w0iA1 ILE 266 HA 0.01 0.13 0.50 -0.75 4.18 4.07 2w0iA1 ILE 266 HB 0.00 0.08 0.16 -0.04 1.89 2.09 2w0iA1 ILE 266 HG12 0.02 -0.02 -0.00 -0.04 1.49 1.44 2w0iA1 ILE 266 HG13 0.01 0.02 0.09 -0.04 1.21 1.28 2w0iA1 ILE 266 HG23 0.01 0.01 0.04 -0.04 0.93 0.95 2w0iA1 ILE 266 HD13 0.01 0.02 0.02 -0.04 0.88 0.88 2w0iA1 LYS 267 H 0.02 0.10 -0.12 -0.55 8.42 7.87 2w0iA1 LYS 267 HA 0.03 0.12 0.42 -0.75 4.32 4.14 2w0iA1 LYS 267 HB2 0.03 -0.05 0.06 -0.04 1.87 1.87 2w0iA1 LYS 267 HB3 0.03 0.06 -0.03 -0.04 1.79 1.81 2w0iA1 LYS 267 HG2 0.02 0.04 0.03 -0.04 1.46 1.50 2w0iA1 LYS 267 HG3 0.02 -0.03 0.06 -0.04 1.46 1.46 2w0iA1 LYS 267 HD2 0.02 0.03 0.00 -0.04 1.69 1.70 2w0iA1 LYS 267 HD3 0.01 0.04 0.01 -0.04 1.68 1.71 2w0iA1 LYS 267 HE2 0.02 -0.03 0.00 -0.04 2.99 2.94 2w0iA1 LYS 267 HE3 0.01 0.05 0.01 -0.04 2.99 3.02 2w0iA1 GLU 268 H 0.05 0.06 -0.28 -0.55 8.60 7.89 2w0iA1 GLU 268 HA 0.15 0.06 0.44 -0.75 4.29 4.19 2w0iA1 GLU 268 HB2 0.03 0.11 0.12 -0.04 2.09 2.31 2w0iA1 GLU 268 HB3 0.07 0.00 0.04 -0.04 1.99 2.06 2w0iA1 GLU 268 HG2 0.08 0.04 0.08 -0.04 2.34 2.50 2w0iA1 GLU 268 HG3 0.04 -0.10 0.11 -0.04 2.34 2.35 2w0iA1 ARG 269 H 0.05 0.58 -0.12 -0.55 8.46 8.42 2w0iA1 ARG 269 HA 0.13 0.01 0.37 -0.75 4.34 4.10 2w0iA1 ARG 269 HB2 0.04 0.08 0.10 -0.04 1.90 2.08 2w0iA1 ARG 269 HB3 0.06 -0.01 0.01 -0.04 1.80 1.81 2w0iA1 ARG 269 HG2 -0.01 -0.10 -0.09 -0.04 1.67 1.42 2w0iA1 ARG 269 HG3 0.01 0.32 -0.19 -0.04 1.67 1.76 2w0iA1 ARG 269 HD2 -0.03 -0.05 -0.05 -0.04 3.22 3.05 2w0iA1 ARG 269 HD3 -0.05 0.10 -0.05 -0.04 3.22 3.17 2w0iA1 MET 270 H 0.07 0.52 -0.22 -0.55 8.47 8.30 2w0iA1 MET 270 HA 0.07 0.02 0.30 -0.75 4.52 4.15 2w0iA1 MET 270 HB2 0.04 0.06 0.16 -0.04 2.15 2.37 2w0iA1 MET 270 HB3 0.03 -0.03 0.04 -0.04 2.03 2.03 2w0iA1 MET 270 HG2 0.04 -0.03 0.01 -0.04 2.63 2.61 2w0iA1 MET 270 HG3 0.04 0.11 0.09 -0.04 2.56 2.75 2w0iA1 MET 270 HE3 0.02 -0.00 -0.01 -0.04 2.10 2.06 2w0iA1 LEU 271 H 0.09 0.49 -0.21 -0.55 8.37 8.19 2w0iA1 LEU 271 HA 0.01 0.02 0.35 -0.75 4.35 3.98 2w0iA1 LEU 271 HB2 0.07 0.06 0.20 -0.04 1.64 1.93 2w0iA1 LEU 271 HB3 -0.05 -0.06 0.03 -0.04 1.64 1.52 2w0iA1 LEU 271 HG 0.03 0.07 0.07 -0.04 1.64 1.77 2w0iA1 LEU 271 HD13 0.02 -0.03 -0.05 -0.04 0.93 0.83 2w0iA1 LEU 271 HD23 -0.01 -0.01 -0.01 -0.04 0.89 0.83 2w0iA1 TYR 272 H 0.28 0.66 -0.02 -0.55 8.29 8.66 2w0iA1 TYR 272 HA 0.06 -0.02 0.32 -0.75 4.56 4.16 2w0iA1 TYR 272 HB2 0.11 0.14 0.13 -0.04 3.06 3.40 2w0iA1 TYR 272 HB3 0.04 0.01 -0.08 -0.04 2.98 2.91 2w0iA1 TYR 272 HD2 -0.44 0.12 -0.03 -0.04 7.15 6.76 2w0iA1 TYR 272 HE2 -0.29 -0.00 -0.02 -0.04 6.85 6.50 2w0iA1 SER 273 H 0.17 0.60 -0.13 -0.55 8.46 8.54 2w0iA1 SER 273 HA -0.11 0.01 0.45 -0.75 4.49 4.09 2w0iA1 SER 273 HB2 0.09 0.09 0.11 -0.04 3.95 4.20 2w0iA1 SER 273 HB3 0.08 -0.04 -0.00 -0.04 3.93 3.93 2w0iA1 SER 274 H 0.03 0.60 -0.13 -0.55 8.46 8.42 2w0iA1 SER 274 HA -0.00 0.02 0.41 -0.75 4.49 4.16 2w0iA1 SER 274 HB2 -0.00 0.06 0.16 -0.04 3.95 4.12 2w0iA1 SER 274 HB3 -0.01 -0.07 0.01 -0.04 3.93 3.83 2w0iA1 CYS 275 H -0.01 0.67 -0.04 -0.55 8.50 8.56 2w0iA1 CYS 275 HA -0.05 0.02 0.58 -0.75 4.58 4.38 2w0iA1 CYS 275 HB2 0.02 0.10 0.00 -0.04 2.97 3.05 2w0iA1 CYS 275 HB3 -0.05 -0.10 0.04 -0.04 2.97 2.83 2w0iA1 LYS 276 H -0.06 0.42 -0.50 -0.55 8.42 7.74 2w0iA1 LYS 276 HA -0.38 -0.03 0.29 -0.75 4.32 3.45 2w0iA1 LYS 276 HB2 -0.21 0.11 0.13 -0.04 1.87 1.86 2w0iA1 LYS 276 HB3 -0.10 0.19 0.17 -0.04 1.79 2.01 2w0iA1 LYS 276 HG2 -0.07 -0.03 -0.30 -0.04 1.46 1.01 2w0iA1 LYS 276 HG3 0.13 -0.05 -0.03 -0.04 1.46 1.48 2w0iA1 LYS 276 HD2 0.31 -0.02 -0.06 -0.04 1.69 1.88 2w0iA1 LYS 276 HD3 -0.06 0.01 -0.01 -0.04 1.68 1.58 2w0iA1 SER 277 H -0.08 0.33 -0.17 -0.55 8.46 7.99 2w0iA1 SER 277 HA -0.11 0.05 0.41 -0.75 4.49 4.09 2w0iA1 SER 277 HB2 -0.05 -0.00 -0.04 -0.04 3.95 3.82 2w0iA1 SER 277 HB3 -0.04 0.01 0.08 -0.04 3.93 3.94 2w0iA1 ARG 278 H -0.09 0.22 -0.36 -0.55 8.46 7.68 2w0iA1 ARG 278 HA -0.07 0.05 0.44 -0.75 4.34 4.01 2w0iA1 ARG 278 HB2 -0.07 0.09 0.16 -0.04 1.90 2.04 2w0iA1 ARG 278 HB3 -0.05 -0.07 0.04 -0.04 1.80 1.69 2w0iA1 ARG 278 HG2 -0.05 -0.04 0.00 -0.04 1.67 1.55 2w0iA1 ARG 278 HG3 -0.05 0.16 0.11 -0.04 1.67 1.85 2w0iA1 ARG 278 HD2 -0.03 -0.08 0.02 -0.04 3.22 3.09 2w0iA1 ARG 278 HD3 -0.03 -0.02 0.02 -0.04 3.22 3.15 2w0iA1 LEU 279 H -0.18 0.78 0.03 -0.55 8.37 8.46 2w0iA1 LEU 279 HA -0.11 0.00 0.46 -0.75 4.35 3.95 2w0iA1 LEU 279 HB2 -0.27 -0.02 0.03 -0.04 1.64 1.34 2w0iA1 LEU 279 HB3 -0.42 0.14 0.12 -0.04 1.64 1.43 2w0iA1 LEU 279 HG -0.16 0.02 -0.29 -0.04 1.64 1.16 2w0iA1 LEU 279 HD13 -0.05 -0.02 -0.05 -0.04 0.93 0.76 2w0iA1 LEU 279 HD23 -0.46 -0.01 -0.11 -0.04 0.89 0.27 2w0iA1 LEU 280 H -0.26 0.55 -0.19 -0.55 8.37 7.92 2w0iA1 LEU 280 HA -0.19 -0.01 0.32 -0.75 4.35 3.72 2w0iA1 LEU 280 HB2 -0.22 0.11 0.12 -0.04 1.64 1.60 2w0iA1 LEU 280 HB3 -0.21 -0.02 0.01 -0.04 1.64 1.38 2w0iA1 LEU 280 HG -0.73 0.08 0.05 -0.04 1.64 1.00 2w0iA1 LEU 280 HD13 -0.40 -0.01 -0.08 -0.04 0.93 0.40 2w0iA1 LEU 280 HD23 -1.09 -0.02 -0.06 -0.04 0.89 -0.32 2w0iA1 ASP 281 H -0.10 0.49 -0.17 -0.55 8.40 8.07 2w0iA1 ASP 281 HA -0.05 0.02 0.50 -0.75 4.63 4.35 2w0iA1 SER 282 H -0.05 0.53 -0.18 -0.55 8.46 8.21 2w0iA1 SER 282 HA -0.01 -0.02 0.40 -0.75 4.49 4.11 2w0iA1 SER 282 HB2 0.00 0.00 0.16 -0.04 3.95 4.07 2w0iA1 SER 282 HB3 0.12 0.00 -0.02 -0.04 3.93 4.00 2w0iA1 VAL 283 H -0.03 0.65 -0.02 -0.55 8.24 8.28 2w0iA1 VAL 283 HA 0.05 0.00 0.34 -0.75 4.13 3.77 2w0iA1 VAL 283 HB -0.04 0.06 0.07 -0.04 2.12 2.17 2w0iA1 VAL 283 HG13 -0.06 0.01 -0.22 -0.04 0.97 0.66 2w0iA1 VAL 283 HG23 -0.14 0.02 -0.07 -0.04 0.95 0.73 2w0iA1 GLU 284 H -0.03 0.56 -0.17 -0.55 8.60 8.42 2w0iA1 GLU 284 HA 0.01 0.13 0.67 -0.75 4.29 4.35 2w0iA1 GLU 284 HB2 -0.02 0.06 0.17 -0.04 2.09 2.25 2w0iA1 GLU 284 HB3 0.00 -0.04 0.04 -0.04 1.99 1.95 2w0iA1 GLU 284 HG2 0.01 0.13 0.09 -0.04 2.34 2.53 2w0iA1 GLU 284 HG3 -0.02 -0.04 0.04 -0.04 2.34 2.27 2w0iA1 GLN 285 H -0.03 0.71 0.10 -0.55 8.47 8.70 2w0iA1 GLN 285 HA 0.00 0.08 0.44 -0.75 4.36 4.14 2w0iA1 GLN 285 HB2 -0.03 0.05 0.13 -0.04 2.15 2.26 2w0iA1 GLN 285 HB3 -0.02 -0.06 0.06 -0.04 2.02 1.96 2w0iA1 ASP 286 H -0.08 0.52 0.18 -0.55 8.40 8.47 2w0iA1 ASP 286 HA -0.29 0.15 0.71 -0.75 4.63 4.45 2w0iA1 ASP 286 HB2 -0.09 0.05 0.10 -0.04 2.71 2.73 2w0iA1 ASP 286 HB3 -0.36 -0.04 0.09 -0.04 2.70 2.35 2w0iA1 PHE 287 H -0.16 0.18 -0.21 -0.55 8.34 7.59 2w0iA1 PHE 287 HA -0.38 0.16 0.81 -0.75 4.62 4.45 2w0iA1 PHE 287 HB2 -0.18 0.03 0.07 -0.04 3.15 3.02 2w0iA1 PHE 287 HB3 -0.15 -0.03 0.04 -0.04 3.06 2.88 2w0iA1 PHE 287 HD2 -0.12 0.04 -0.19 -0.04 7.28 6.97 2w0iA1 PHE 287 HE2 -0.07 -0.05 -0.06 -0.04 7.38 7.15 2w0iA1 PHE 287 HZ -0.06 -0.06 -0.04 -0.04 7.32 7.12 2w0iA1 HIS 288 H -0.28 0.08 -0.31 -0.55 8.41 7.36 2w0iA1 HIS 288 HA 0.00 0.20 0.33 -0.75 4.63 4.42 2w0iA1 HIS 288 HB2 0.00 0.06 -0.07 -0.04 3.26 3.21 2w0iA1 HIS 288 HB3 -0.01 -0.05 0.07 -0.04 3.20 3.17 2w0iA1 HIS 288 HD2 -0.04 0.09 -0.03 -0.04 6.97 6.95 2w0iA1 HIS 288 HE1 -0.12 -0.04 -0.08 -0.04 7.75 7.46 2w0iA1 LEU 289 H 0.03 0.42 -0.01 -0.55 8.37 8.27 2w0iA1 LEU 289 HA 0.04 0.14 0.84 -0.75 4.35 4.62 2w0iA1 LEU 289 HB2 -0.01 0.08 -0.10 -0.04 1.64 1.56 2w0iA1 LEU 289 HB3 -0.01 -0.11 -0.13 -0.04 1.64 1.35 2w0iA1 LEU 289 HG 0.03 0.04 -0.19 -0.04 1.64 1.48 2w0iA1 LEU 289 HD13 -0.03 0.02 -0.08 -0.04 0.93 0.81 2w0iA1 LEU 289 HD23 -0.07 -0.04 -0.20 -0.04 0.89 0.54 2w0iA1 GLU 290 H 0.04 0.20 0.12 -0.55 8.60 8.41 2w0iA1 GLU 290 HA 0.04 0.10 0.68 -0.75 4.29 4.36 2w0iA1 GLU 290 HB2 0.03 0.03 0.05 -0.04 2.09 2.17 2w0iA1 GLU 290 HB3 0.04 -0.01 0.17 -0.04 1.99 2.15 2w0iA1 GLU 290 HG2 0.03 -0.01 -0.06 -0.04 2.34 2.26 2w0iA1 GLU 290 HG3 0.04 -0.00 -0.43 -0.04 2.34 1.91 2w0iA1 ILE 291 H 0.04 0.20 0.13 -0.55 8.25 8.07 2w0iA1 ILE 291 HA 0.10 0.13 0.72 -0.75 4.18 4.38 2w0iA1 ILE 291 HB 0.04 -0.00 0.06 -0.04 1.89 1.95 2w0iA1 ILE 291 HG12 0.21 -0.01 -0.23 -0.04 1.49 1.41 2w0iA1 ILE 291 HG13 0.09 0.09 -0.29 -0.04 1.21 1.06 2w0iA1 ILE 291 HG23 0.12 -0.04 -0.23 -0.04 0.93 0.74 2w0iA1 ILE 291 HD13 0.04 -0.02 -0.09 -0.04 0.88 0.77 2w0iA1 ALA 292 H 0.08 0.68 0.35 -0.55 8.40 8.96 2w0iA1 ALA 292 HA 0.03 0.07 0.47 -0.75 4.34 4.15 2w0iA1 ALA 292 HB3 0.04 -0.00 0.07 -0.04 1.41 1.47 2w0iA1 LYS 293 H 0.07 0.23 0.11 -0.55 8.42 8.27 2w0iA1 LYS 293 HA 0.02 0.14 0.66 -0.75 4.32 4.38 2w0iA1 LYS 293 HB2 -0.05 0.13 -0.36 -0.04 1.87 1.55 2w0iA1 LYS 293 HB3 -0.02 -0.12 -0.12 -0.04 1.79 1.49 2w0iA1 LYS 293 HG2 -0.10 -0.06 -0.38 -0.04 1.46 0.87 2w0iA1 LYS 293 HG3 -0.03 -0.01 -0.30 -0.04 1.46 1.08 2w0iA1 LYS 293 HD2 -0.01 -0.11 0.17 -0.04 1.69 1.70 2w0iA1 LYS 293 HD3 -0.05 0.17 0.07 -0.04 1.68 1.83 2w0iA1 LYS 293 HE2 -0.02 0.05 0.07 -0.04 2.99 3.05 2w0iA1 LYS 293 HE3 -0.02 -0.06 0.07 -0.04 2.99 2.94 2w0iA1 LYS 294 H 0.06 0.24 0.13 -0.55 8.42 8.29 2w0iA1 LYS 294 HA 0.25 0.21 0.96 -0.75 4.32 4.99 2w0iA1 LYS 294 HB2 0.10 0.00 0.11 -0.04 1.87 2.04 2w0iA1 LYS 294 HB3 0.27 -0.00 -0.00 -0.04 1.79 2.02 2w0iA1 LYS 294 HG2 0.05 -0.01 -0.03 -0.04 1.46 1.43 2w0iA1 LYS 294 HG3 0.09 -0.05 -0.30 -0.04 1.46 1.16 2w0iA1 LYS 294 HD2 0.02 0.03 -0.03 -0.04 1.69 1.67 2w0iA1 LYS 294 HD3 -0.01 -0.02 -0.04 -0.04 1.68 1.58 2w0iA1 LYS 294 HE2 -0.12 -0.03 -0.05 -0.04 2.99 2.75 2w0iA1 LYS 294 HE3 -0.01 0.05 -0.08 -0.04 2.99 2.90 2w0iA1 ILE 295 H 0.10 0.67 0.33 -0.55 8.25 8.80 2w0iA1 ILE 295 HA 0.06 0.16 0.89 -0.75 4.18 4.54 2w0iA1 ILE 295 HB 0.02 -0.02 0.00 -0.04 1.89 1.86 2w0iA1 ILE 295 HG12 -0.05 0.10 -0.31 -0.04 1.49 1.19 2w0iA1 ILE 295 HG13 0.01 -0.00 -0.47 -0.04 1.21 0.70 2w0iA1 ILE 295 HG23 0.20 -0.01 -0.19 -0.04 0.93 0.88 2w0iA1 ILE 295 HD13 -0.11 -0.01 -0.18 -0.04 0.88 0.55 2w0iA1 GLU 296 H 0.08 0.25 0.17 -0.55 8.60 8.55 2w0iA1 GLU 296 HA 0.01 0.29 1.01 -0.75 4.29 4.85 2w0iA1 GLU 296 HB2 0.06 -0.02 0.15 -0.04 2.09 2.24 2w0iA1 GLU 296 HB3 -0.00 0.02 0.04 -0.04 1.99 2.00 2w0iA1 GLU 296 HG2 0.36 0.04 0.00 -0.04 2.34 2.69 2w0iA1 GLU 296 HG3 0.18 -0.01 -0.14 -0.04 2.34 2.32 2w0iA1 ILE 297 H -0.14 0.64 0.28 -0.55 8.25 8.48 2w0iA1 ILE 297 HA -0.09 0.18 0.78 -0.75 4.18 4.29 2w0iA1 ILE 297 HB -0.19 -0.12 0.05 -0.04 1.89 1.60 2w0iA1 ILE 297 HG12 -0.13 0.09 -0.22 -0.04 1.49 1.19 2w0iA1 ILE 297 HG13 -0.16 -0.09 -0.44 -0.04 1.21 0.48 2w0iA1 ILE 297 HG23 -0.09 0.02 -0.29 -0.04 0.93 0.53 2w0iA1 ILE 297 HD13 -0.20 0.03 -0.36 -0.04 0.88 0.31 2w0iA1 GLY 298 H -0.13 0.14 0.16 -0.55 8.43 8.06 2w0iA1 GLY 298 HA2 -0.16 0.22 0.74 -0.51 4.01 4.31 2w0iA1 GLY 298 HA3 -0.11 0.02 0.39 -0.51 4.01 3.80 2w0iA1 ASP 299 H -0.14 0.11 0.02 -0.55 8.40 7.84 2w0iA1 ASP 299 HA -0.09 0.21 0.75 -0.75 4.63 4.75 2w0iA1 ASP 299 HB2 -0.07 0.08 -0.25 -0.04 2.71 2.43 2w0iA1 ASP 299 HB3 -0.12 -0.04 0.06 -0.04 2.70 2.57 2w0iA1 GLY 300 H -0.11 0.32 0.07 -0.55 8.43 8.17 2w0iA1 GLY 300 HA2 -0.18 0.06 0.31 -0.51 4.01 3.69 2w0iA1 GLY 300 HA3 -0.14 0.30 0.38 -0.51 4.01 4.04 2w0iA1 ALA 301 H -0.12 0.06 -0.33 -0.55 8.40 7.47 2w0iA1 ALA 301 HA -0.11 0.11 0.33 -0.75 4.34 3.91 2w0iA1 ALA 301 HB3 -0.09 0.01 0.01 -0.04 1.41 1.30 2w0iA1 GLU 302 H -0.22 0.51 -0.41 -0.55 8.60 7.93 2w0iA1 GLU 302 HA -0.32 0.04 0.38 -0.75 4.29 3.63 2w0iA1 GLU 302 HB2 -0.50 0.06 0.00 -0.04 2.09 1.61 2w0iA1 GLU 302 HB3 -0.84 -0.01 0.07 -0.04 1.99 1.17 2w0iA1 GLU 302 HG2 -0.24 0.00 0.03 -0.04 2.34 2.10 2w0iA1 GLU 302 HG3 -0.22 0.04 0.11 -0.04 2.34 2.23 2w0iA1 LEU 303 H -0.24 0.57 -0.41 -0.55 8.37 7.74 2w0iA1 LEU 303 HA -0.09 0.05 0.33 -0.75 4.35 3.89 2w0iA1 LEU 303 HB2 -0.20 0.12 0.10 -0.04 1.64 1.62 2w0iA1 LEU 303 HB3 -0.18 -0.03 0.02 -0.04 1.64 1.41 2w0iA1 LEU 303 HG -0.23 -0.06 -0.10 -0.04 1.64 1.20 2w0iA1 LEU 303 HD13 -0.27 -0.00 -0.17 -0.04 0.93 0.44 2w0iA1 LEU 303 HD23 -0.02 -0.00 -0.21 -0.04 0.89 0.62 2w0iA1 THR 304 H -0.06 0.45 0.03 -0.55 8.28 8.15 2w0iA1 THR 304 HA -0.03 0.22 0.72 -0.75 4.39 4.55 2w0iA1 THR 304 HB 0.02 -0.13 0.15 -0.04 4.32 4.31 2w0iA1 THR 304 HG23 -0.05 0.07 -0.03 -0.04 1.22 1.17 2w0iA1 ALA 305 H 0.03 0.19 0.14 -0.55 8.40 8.21 2w0iA1 ALA 305 HA 0.03 0.13 0.47 -0.75 4.34 4.22 2w0iA1 ALA 305 HB3 0.10 0.02 0.10 -0.04 1.41 1.60 2w0iA1 GLU 306 H 0.06 0.09 -0.05 -0.55 8.60 8.15 2w0iA1 GLU 306 HA 0.07 0.11 0.38 -0.75 4.29 4.09 2w0iA1 PHE 307 H 0.16 0.03 -0.31 -0.55 8.34 7.66 2w0iA1 PHE 307 HA -0.03 0.07 0.46 -0.75 4.62 4.36 2w0iA1 PHE 307 HB2 -0.05 -0.02 0.16 -0.04 3.15 3.20 2w0iA1 PHE 307 HB3 -0.08 0.05 0.21 -0.04 3.06 3.19 2w0iA1 PHE 307 HD2 -0.08 -0.02 -0.07 -0.04 7.28 7.06 2w0iA1 PHE 307 HE2 -0.07 -0.01 -0.11 -0.04 7.38 7.15 2w0iA1 PHE 307 HZ -0.06 0.02 -0.08 -0.04 7.32 7.15 2w0iA1 LEU 308 H -0.00 0.52 -0.14 -0.55 8.37 8.20 2w0iA1 LEU 308 HA -0.34 0.03 0.33 -0.75 4.35 3.61 2w0iA1 LEU 308 HB2 -0.44 0.04 0.12 -0.04 1.64 1.32 2w0iA1 LEU 308 HB3 -1.01 -0.02 -0.07 -0.04 1.64 0.50 2w0iA1 LEU 308 HG -0.09 0.14 -0.09 -0.04 1.64 1.55 2w0iA1 LEU 308 HD13 -0.32 -0.02 -0.11 -0.04 0.93 0.44 2w0iA1 LEU 308 HD23 -0.13 -0.01 -0.11 -0.04 0.89 0.60 2w0iA1 ASP 309 H -0.03 0.57 -0.15 -0.55 8.40 8.25 2w0iA1 ASP 309 HA 0.18 0.00 0.39 -0.75 4.63 4.45 2w0iA1 ASP 309 HB2 0.08 0.12 0.15 -0.04 2.71 3.02 2w0iA1 ASP 309 HB3 0.14 -0.00 -0.06 -0.04 2.70 2.74 2w0iA1 ASP 310 H -0.06 0.43 -0.19 -0.55 8.40 8.04 2w0iA1 ASP 310 HA 0.01 0.08 0.33 -0.75 4.63 4.30 2w0iA1 ASP 310 HB2 -0.01 -0.01 0.12 -0.04 2.71 2.77 2w0iA1 ASP 310 HB3 -0.12 0.05 0.12 -0.04 2.70 2.71 2w0iA1 GLU 311 H -0.31 0.42 -0.28 -0.55 8.60 7.88 2w0iA1 GLU 311 HA -0.20 0.05 0.42 -0.75 4.29 3.80 2w0iA1 GLU 311 HB2 -0.45 0.04 0.10 -0.04 2.09 1.73 2w0iA1 GLU 311 HB3 -0.28 -0.04 -0.06 -0.04 1.99 1.57 2w0iA1 GLU 311 HG2 -0.90 0.04 0.00 -0.04 2.34 1.44 2w0iA1 GLU 311 HG3 -1.43 -0.08 -0.08 -0.04 2.34 0.71 2w0iA1 VAL 312 H -0.21 0.57 -0.06 -0.55 8.24 8.00 2w0iA1 VAL 312 HA -0.19 0.05 0.30 -0.75 4.13 3.53 2w0iA1 VAL 312 HB -0.33 0.03 0.05 -0.04 2.12 1.83 2w0iA1 VAL 312 HG13 -0.52 -0.02 -0.16 -0.04 0.97 0.24 2w0iA1 VAL 312 HG23 -0.09 -0.00 -0.06 -0.04 0.95 0.76 2w0iA1 HIS 313 H -0.10 0.56 -0.23 -0.55 8.41 8.10 2w0iA1 HIS 313 HA -0.09 0.17 0.62 -0.75 4.63 4.58 2w0iA1 HIS 313 HB2 0.01 0.09 0.05 -0.04 3.26 3.37 2w0iA1 HIS 313 HB3 -0.07 -0.06 0.03 -0.04 3.20 3.06 2w0iA1 HIS 313 HD2 0.06 -0.01 -0.03 -0.04 6.97 6.94 2w0iA1 HIS 313 HE1 -0.13 0.01 -0.10 -0.04 7.75 7.49