============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 30 rings ring int. center anis. iso. TRP 11 1.040 63.982 42.946 16.801 -99.200 -91.000 TRP6 11 1.020 65.142 42.183 14.922 -99.200 -91.000 HIS 17 0.900 64.899 26.212 15.405 -99.200 -91.000 TYR 27 0.840 61.476 37.791 -9.399 -99.200 -91.000 HIS 32 0.900 54.076 51.978 3.063 -99.200 -91.000 PHE 54 1.000 49.507 42.747 13.491 -99.200 -91.000 HIS 55 0.900 54.699 40.869 10.109 -99.200 -91.000 PHE 61 1.000 52.625 36.747 8.079 -99.200 -91.000 TYR 66 0.840 57.808 43.355 6.542 -99.200 -91.000 HIS 67 0.900 63.330 37.836 2.849 -99.200 -91.000 PHE 68 1.000 68.558 41.714 5.491 -99.200 -91.000 TYR 77 0.840 66.822 48.754 13.161 -99.200 -91.000 TRP 82 1.040 71.979 38.165 4.209 -99.200 -91.000 TRP6 82 1.020 71.783 39.708 2.436 -99.200 -91.000 HIS 83 0.900 72.115 32.488 5.192 -99.200 -91.000 HIS 88 0.900 58.606 39.327 0.919 -99.200 -91.000 TYR 90 0.840 50.217 33.127 -3.359 -99.200 -91.000 PHE 92 1.000 57.160 37.247 -6.965 -99.200 -91.000 PHE 101 1.000 63.155 51.931 2.266 -99.200 -91.000 TYR 104 0.840 50.659 56.030 5.216 -99.200 -91.000 PHE 105 1.000 58.506 55.493 4.549 -99.200 -91.000 TYR 130 0.840 73.821 36.439 1.126 -99.200 -91.000 TYR 135 0.840 68.975 43.090 -8.300 -99.200 -91.000 HIS 140 0.900 54.388 44.338 -0.153 -99.200 -91.000 TYR 154 0.840 55.955 52.176 -7.860 -99.200 -91.000 TRP 160 1.040 66.708 53.445 -5.839 -99.200 -91.000 TRP6 160 1.020 66.337 52.342 -3.782 -99.200 -91.000 HIS 162 0.900 70.015 44.737 -12.520 -99.200 -91.000 PHE 163 1.000 60.732 49.987 -10.658 -99.200 -91.000 HIS 165 0.900 61.779 52.033 -15.393 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1sk3A1 VAL 177 HA -0.00 -0.08 0.19 -0.75 4.13 3.48 1sk3A1 VAL 177 HB 0.01 0.02 0.00 -0.04 2.12 2.11 1sk3A1 VAL 177 HG13 -0.01 -0.01 0.03 -0.04 0.97 0.94 1sk3A1 VAL 177 HG23 -0.01 -0.01 -0.05 -0.04 0.95 0.84 1sk3A1 CYS 178 H 0.03 0.02 0.08 -0.55 8.50 8.08 1sk3A1 CYS 178 HA 0.00 0.10 0.31 -0.75 4.58 4.24 1sk3A1 CYS 178 HB2 0.08 0.00 0.05 -0.04 2.97 3.07 1sk3A1 CYS 178 HB3 0.06 -0.01 0.06 -0.04 2.97 3.04 1sk3A1 PRO 179 HA -0.03 0.13 0.44 -0.51 4.44 4.47 1sk3A1 PRO 179 HB2 -0.07 -0.16 0.14 -0.04 2.28 2.15 1sk3A1 PRO 179 HB3 -0.06 0.09 0.14 -0.04 2.02 2.15 1sk3A1 PRO 179 HG2 -0.11 -0.08 -0.01 -0.04 2.03 1.79 1sk3A1 PRO 179 HG3 -0.12 0.12 0.07 -0.04 2.03 2.06 1sk3A1 PRO 179 HD2 -0.06 0.06 0.12 -0.04 3.68 3.76 1sk3A1 PRO 179 HD3 -0.06 0.17 -0.08 -0.04 3.65 3.63 1sk3A1 ASN 180 H -0.04 0.08 0.13 -0.55 8.53 8.16 1sk3A1 ASN 180 HA -0.01 0.20 0.20 -0.75 4.76 4.40 1sk3A1 ASN 180 HB2 -0.03 0.04 0.11 -0.04 2.88 2.96 1sk3A1 ASN 180 HB3 -0.05 -0.10 0.05 -0.04 2.79 2.64 1sk3A1 ASN 180 HD21 -0.03 -0.02 -0.09 -0.04 7.03 6.85 1sk3A1 ASN 180 HD22 -0.07 -0.10 -0.15 -0.04 7.74 7.39 1sk3A1 ILE 181 H -0.07 -0.04 -0.42 -0.55 8.25 7.18 1sk3A1 ILE 181 HA -0.05 0.24 0.39 -0.75 4.18 4.00 1sk3A1 ILE 181 HB 0.09 -0.08 -0.02 -0.04 1.89 1.83 1sk3A1 ILE 181 HG12 0.08 -0.01 -0.13 -0.04 1.49 1.39 1sk3A1 ILE 181 HG13 0.01 0.17 -0.46 -0.04 1.21 0.89 1sk3A1 ILE 181 HG23 -0.00 -0.02 -0.11 -0.04 0.93 0.76 1sk3A1 ILE 181 HD13 0.07 0.05 -0.07 -0.04 0.88 0.89 1sk3A1 ILE 182 H -0.20 0.40 0.16 -0.55 8.25 8.06 1sk3A1 ILE 182 HA -0.01 0.15 0.74 -0.75 4.18 4.31 1sk3A1 ILE 182 HB -0.07 0.02 0.04 -0.04 1.89 1.84 1sk3A1 ILE 182 HG12 0.10 -0.08 0.01 -0.04 1.49 1.48 1sk3A1 ILE 182 HG13 0.21 0.17 -0.29 -0.04 1.21 1.26 1sk3A1 ILE 182 HG23 -0.63 -0.01 -0.13 -0.04 0.93 0.11 1sk3A1 ILE 182 HD13 0.25 -0.02 -0.11 -0.04 0.88 0.96 1sk3A1 LYS 183 H 0.07 0.21 0.24 -0.55 8.42 8.39 1sk3A1 LYS 183 HA 0.14 0.09 0.34 -0.75 4.32 4.14 1sk3A1 LYS 183 HB2 0.02 -0.03 0.13 -0.04 1.87 1.95 1sk3A1 LYS 183 HB3 -0.00 -0.11 0.15 -0.04 1.79 1.80 1sk3A1 LYS 183 HG2 0.06 0.19 0.17 -0.04 1.46 1.84 1sk3A1 LYS 183 HG3 0.04 0.03 0.09 -0.04 1.46 1.58 1sk3A1 LYS 183 HD2 0.06 -0.04 0.06 -0.04 1.69 1.74 1sk3A1 LYS 183 HD3 0.10 -0.03 0.01 -0.04 1.68 1.71 1sk3A1 LYS 183 HE2 0.11 0.12 0.02 -0.04 2.99 3.20 1sk3A1 LYS 183 HE3 0.09 0.01 0.03 -0.04 2.99 3.08 1sk3A1 ARG 184 H -0.07 0.21 0.15 -0.55 8.46 8.19 1sk3A1 ARG 184 HA -1.90 0.15 0.41 -0.75 4.34 2.25 1sk3A1 ARG 184 HB2 -0.28 -0.02 0.09 -0.04 1.90 1.65 1sk3A1 ARG 184 HB3 -0.64 0.02 -0.00 -0.04 1.80 1.14 1sk3A1 ARG 184 HG2 -0.09 0.17 -0.02 -0.04 1.67 1.69 1sk3A1 ARG 184 HG3 0.02 -0.12 -0.03 -0.04 1.67 1.49 1sk3A1 ARG 184 HD2 0.01 0.14 -0.11 -0.04 3.22 3.23 1sk3A1 ARG 184 HD3 -0.06 -0.07 -0.05 -0.04 3.22 3.00 1sk3A1 SER 185 H -0.19 0.10 -0.14 -0.55 8.46 7.69 1sk3A1 SER 185 HA -0.24 0.11 0.43 -0.75 4.49 4.03 1sk3A1 SER 185 HB2 -0.08 0.07 0.05 -0.04 3.95 3.94 1sk3A1 SER 185 HB3 -0.11 0.03 0.08 -0.04 3.93 3.90 1sk3A1 ALA 186 H -0.07 0.20 -0.57 -0.55 8.40 7.42 1sk3A1 ALA 186 HA 0.03 0.07 0.40 -0.75 4.34 4.09 1sk3A1 ALA 186 HB3 0.15 0.05 0.00 -0.04 1.41 1.56 1sk3A1 TRP 187 H 0.10 0.25 -0.15 -0.55 7.97 7.63 1sk3A1 TRP 187 HA 0.05 0.13 0.68 -0.75 4.62 4.73 1sk3A1 TRP 187 HB2 0.04 0.03 0.16 -0.04 3.23 3.42 1sk3A1 TRP 187 HB3 0.12 -0.08 0.02 -0.04 3.23 3.25 1sk3A1 TRP 187 HD1 0.01 0.00 -0.06 -0.04 7.22 7.13 1sk3A1 TRP 187 HE1 0.00 -0.02 -0.20 -0.04 10.20 9.94 1sk3A1 TRP 187 HE3 0.14 0.02 -0.06 -0.04 7.59 7.65 1sk3A1 TRP 187 HZ2 -0.00 -0.03 -0.03 -0.04 7.44 7.35 1sk3A1 TRP 187 HZ3 0.06 -0.13 -0.14 -0.04 7.13 6.88 1sk3A1 TRP 187 HH2 -0.01 0.21 -0.07 -0.04 7.19 7.27 1sk3A1 GLU 188 H -0.26 0.12 -0.71 -0.55 8.60 7.21 1sk3A1 GLU 188 HA -0.21 0.03 0.26 -0.75 4.29 3.62 1sk3A1 GLU 188 HB2 0.01 -0.02 -0.58 -0.04 2.09 1.45 1sk3A1 GLU 188 HB3 -0.02 -0.01 0.30 -0.04 1.99 2.22 1sk3A1 GLU 188 HG2 -0.02 -0.05 -0.01 -0.04 2.34 2.22 1sk3A1 GLU 188 HG3 -0.06 -0.00 -0.02 -0.04 2.34 2.22 1sk3A1 ALA 189 H -0.74 0.37 0.00 -0.55 8.40 7.49 1sk3A1 ALA 189 HA -0.25 0.04 0.42 -0.75 4.34 3.80 1sk3A1 ALA 189 HB3 -0.72 -0.01 -0.03 -0.04 1.41 0.61 1sk3A1 ARG 190 H -0.01 0.09 0.15 -0.55 8.46 8.15 1sk3A1 ARG 190 HA -0.05 0.02 0.42 -0.75 4.34 3.98 1sk3A1 ARG 190 HB2 0.02 -0.04 0.11 -0.04 1.90 1.94 1sk3A1 ARG 190 HB3 -0.01 0.07 0.01 -0.04 1.80 1.84 1sk3A1 ARG 190 HG2 0.01 0.02 0.06 -0.04 1.67 1.71 1sk3A1 ARG 190 HG3 0.03 0.02 0.13 -0.04 1.67 1.81 1sk3A1 ARG 190 HD2 0.04 -0.01 0.04 -0.04 3.22 3.24 1sk3A1 ARG 190 HD3 0.05 -0.06 -0.00 -0.04 3.22 3.17 1sk3A1 GLU 191 H -0.07 0.06 0.19 -0.55 8.60 8.22 1sk3A1 GLU 191 HA -0.11 0.08 0.52 -0.75 4.29 4.04 1sk3A1 GLU 191 HB2 -0.10 0.00 0.10 -0.04 2.09 2.05 1sk3A1 GLU 191 HB3 -0.10 -0.03 0.07 -0.04 1.99 1.89 1sk3A1 GLU 191 HG2 -0.12 -0.06 0.02 -0.04 2.34 2.14 1sk3A1 GLU 191 HG3 -0.21 0.10 -0.03 -0.04 2.34 2.15 1sk3A1 THR 192 H -0.14 0.16 0.19 -0.55 8.28 7.95 1sk3A1 THR 192 HA -0.10 0.16 0.75 -0.75 4.39 4.45 1sk3A1 THR 192 HB -0.01 -0.01 0.07 -0.04 4.32 4.33 1sk3A1 THR 192 HG23 -0.01 0.10 -0.25 -0.04 1.22 1.02 1sk3A1 HIS 193 H 0.03 0.26 0.01 -0.55 8.41 8.16 1sk3A1 HIS 193 HA 0.01 0.13 0.78 -0.75 4.63 4.79 1sk3A1 HIS 193 HB2 0.01 -0.02 0.12 -0.04 3.26 3.33 1sk3A1 HIS 193 HB3 0.01 0.02 0.04 -0.04 3.20 3.23 1sk3A1 HIS 193 HD2 0.01 0.01 0.05 -0.04 6.97 7.00 1sk3A1 HIS 193 HE1 -0.00 -0.03 -0.07 -0.04 7.75 7.61 1sk3A1 CYS 194 H 0.06 0.16 -0.00 -0.55 8.50 8.16 1sk3A1 CYS 194 HA 0.05 0.24 0.93 -0.75 4.58 5.04 1sk3A1 CYS 194 HB2 0.02 0.01 -0.08 -0.04 2.97 2.88 1sk3A1 CYS 194 HB3 0.01 0.06 -0.00 -0.04 2.97 3.00 1sk3A1 PRO 195 HA 0.04 -0.01 0.49 -0.51 4.44 4.45 1sk3A1 PRO 195 HB2 0.02 0.10 0.06 -0.04 2.28 2.42 1sk3A1 PRO 195 HB3 0.02 0.00 0.13 -0.04 2.02 2.13 1sk3A1 PRO 195 HG2 -0.00 0.00 0.10 -0.04 2.03 2.09 1sk3A1 PRO 195 HG3 -0.00 0.03 0.08 -0.04 2.03 2.10 1sk3A1 PRO 195 HD2 0.01 0.05 0.20 -0.04 3.68 3.90 1sk3A1 PRO 195 HD3 0.02 0.16 0.18 -0.04 3.65 3.97 1sk3A1 LYS 196 H 0.05 0.03 0.25 -0.55 8.42 8.21 1sk3A1 LYS 196 HA 0.10 0.14 0.66 -0.75 4.32 4.47 1sk3A1 LYS 196 HB2 0.12 0.14 0.21 -0.04 1.87 2.30 1sk3A1 LYS 196 HB3 0.09 -0.04 0.20 -0.04 1.79 2.00 1sk3A1 LYS 196 HG2 0.06 -0.04 -0.14 -0.04 1.46 1.30 1sk3A1 LYS 196 HG3 0.06 -0.01 -0.03 -0.04 1.46 1.44 1sk3A1 LYS 196 HD2 0.04 -0.01 0.05 -0.04 1.69 1.73 1sk3A1 LYS 196 HD3 0.05 0.01 0.18 -0.04 1.68 1.88 1sk3A1 LYS 196 HE2 0.03 0.00 -0.00 -0.04 2.99 2.98 1sk3A1 LYS 196 HE3 0.02 -0.01 0.03 -0.04 2.99 2.99 1sk3A1 MET 197 H 0.14 0.38 -0.03 -0.55 8.47 8.41 1sk3A1 MET 197 HA 0.08 0.13 0.84 -0.75 4.52 4.81 1sk3A1 MET 197 HB2 0.10 -0.02 0.04 -0.04 2.15 2.23 1sk3A1 MET 197 HB3 0.13 -0.03 -0.33 -0.04 2.03 1.76 1sk3A1 MET 197 HG2 0.17 -0.01 -0.33 -0.04 2.63 2.42 1sk3A1 MET 197 HG3 0.13 0.12 -0.64 -0.04 2.56 2.13 1sk3A1 MET 197 HE3 0.12 0.02 -0.59 -0.04 2.10 1.61 1sk3A1 ASN 198 H 0.07 0.16 0.07 -0.55 8.53 8.29 1sk3A1 ASN 198 HA 0.09 -0.01 0.49 -0.75 4.76 4.57 1sk3A1 ASN 198 HB2 0.05 0.03 0.04 -0.04 2.88 2.96 1sk3A1 ASN 198 HB3 0.05 -0.04 0.09 -0.04 2.79 2.84 1sk3A1 ASN 198 HD21 0.03 -0.01 0.04 -0.04 7.03 7.05 1sk3A1 ASN 198 HD22 0.03 -0.03 0.04 -0.04 7.74 7.74 1sk3A1 LEU 199 H 0.14 0.11 0.21 -0.55 8.37 8.29 1sk3A1 LEU 199 HA 0.17 0.06 0.14 -0.75 4.35 3.97 1sk3A1 LEU 199 HB2 0.18 -0.06 0.12 -0.04 1.64 1.85 1sk3A1 LEU 199 HB3 0.14 0.07 -0.08 -0.04 1.64 1.72 1sk3A1 LEU 199 HG 0.43 -0.09 -0.05 -0.04 1.64 1.88 1sk3A1 LEU 199 HD13 0.35 -0.02 0.05 -0.04 0.93 1.26 1sk3A1 LEU 199 HD23 0.26 -0.01 -0.19 -0.04 0.89 0.90 1sk3A1 PRO 200 HA 0.04 0.20 0.41 -0.51 4.44 4.59 1sk3A1 PRO 200 HB2 0.03 -0.05 0.14 -0.04 2.28 2.36 1sk3A1 PRO 200 HB3 0.01 0.00 0.02 -0.04 2.02 2.02 1sk3A1 PRO 200 HG2 0.01 -0.05 0.00 -0.04 2.03 1.96 1sk3A1 PRO 200 HG3 -0.00 0.11 -0.03 -0.04 2.03 2.07 1sk3A1 PRO 200 HD2 0.05 0.04 -0.23 -0.04 3.68 3.50 1sk3A1 PRO 200 HD3 0.05 -0.03 -0.07 -0.04 3.65 3.55 1sk3A1 ALA 201 H 0.12 1.05 0.32 -0.55 8.40 9.34 1sk3A1 ALA 201 HA 0.13 0.01 0.45 -0.75 4.34 4.18 1sk3A1 ALA 201 HB3 0.13 -0.01 0.02 -0.04 1.41 1.50 1sk3A1 LYS 202 H 0.17 0.34 0.36 -0.55 8.42 8.73 1sk3A1 LYS 202 HA 0.01 0.07 0.85 -0.75 4.32 4.49 1sk3A1 LYS 202 HB2 -0.25 -0.01 0.08 -0.04 1.87 1.65 1sk3A1 LYS 202 HB3 -0.20 -0.04 0.14 -0.04 1.79 1.65 1sk3A1 LYS 202 HG2 0.04 0.15 -0.04 -0.04 1.46 1.56 1sk3A1 LYS 202 HG3 0.11 0.02 0.17 -0.04 1.46 1.71 1sk3A1 LYS 202 HD2 0.04 -0.00 0.03 -0.04 1.69 1.72 1sk3A1 LYS 202 HD3 0.05 -0.04 0.03 -0.04 1.68 1.68 1sk3A1 LYS 202 HE2 -0.07 -0.00 0.01 -0.04 2.99 2.89 1sk3A1 LYS 202 HE3 -0.00 0.02 -0.01 -0.04 2.99 2.96 1sk3A1 TYR 203 H 0.30 0.32 0.22 -0.55 8.29 8.58 1sk3A1 TYR 203 HA 0.24 0.15 1.03 -0.75 4.56 5.23 1sk3A1 TYR 203 HB2 0.23 -0.13 -0.05 -0.04 3.06 3.07 1sk3A1 TYR 203 HB3 0.12 0.07 0.10 -0.04 2.98 3.23 1sk3A1 TYR 203 HD2 0.18 0.10 -0.06 -0.04 7.15 7.33 1sk3A1 TYR 203 HE2 0.12 -0.01 -0.03 -0.04 6.85 6.89 1sk3A1 VAL 204 H 0.31 0.63 0.25 -0.55 8.24 8.88 1sk3A1 VAL 204 HA 0.11 0.16 0.87 -0.75 4.13 4.52 1sk3A1 VAL 204 HB 0.25 -0.02 0.01 -0.04 2.12 2.32 1sk3A1 VAL 204 HG13 0.12 -0.02 -0.20 -0.04 0.97 0.84 1sk3A1 VAL 204 HG23 -0.07 0.00 -0.26 -0.04 0.95 0.57 1sk3A1 ILE 205 H 0.02 0.65 0.18 -0.55 8.25 8.55 1sk3A1 ILE 205 HA 0.02 0.38 0.94 -0.75 4.18 4.77 1sk3A1 ILE 205 HB -0.20 -0.13 -0.08 -0.04 1.89 1.44 1sk3A1 ILE 205 HG12 0.05 -0.06 -0.36 -0.04 1.49 1.09 1sk3A1 ILE 205 HG13 0.08 -0.05 -0.26 -0.04 1.21 0.94 1sk3A1 ILE 205 HG23 -0.04 0.02 -0.33 -0.04 0.93 0.53 1sk3A1 ILE 205 HD13 -0.22 0.05 -0.25 -0.04 0.88 0.42 1sk3A1 ILE 206 H 0.04 0.52 0.29 -0.55 8.25 8.56 1sk3A1 ILE 206 HA 0.08 0.23 0.97 -0.75 4.18 4.70 1sk3A1 ILE 206 HB -0.03 -0.09 0.16 -0.04 1.89 1.89 1sk3A1 ILE 206 HG12 0.09 0.11 -0.11 -0.04 1.49 1.53 1sk3A1 ILE 206 HG13 -0.06 -0.01 -0.07 -0.04 1.21 1.03 1sk3A1 ILE 206 HG23 -0.03 -0.01 -0.08 -0.04 0.93 0.77 1sk3A1 ILE 206 HD13 0.25 0.02 -0.19 -0.04 0.88 0.93 1sk3A1 ILE 207 H 0.02 0.75 0.34 -0.55 8.25 8.81 1sk3A1 ILE 207 HA 0.10 0.04 0.83 -0.75 4.18 4.40 1sk3A1 ILE 207 HB -0.14 0.03 -0.00 -0.04 1.89 1.74 1sk3A1 ILE 207 HG12 -0.26 -0.00 -0.27 -0.04 1.49 0.91 1sk3A1 ILE 207 HG13 -0.21 -0.08 -0.30 -0.04 1.21 0.58 1sk3A1 ILE 207 HG23 -0.44 0.04 -0.38 -0.04 0.93 0.11 1sk3A1 ILE 207 HD13 -0.11 0.01 -0.37 -0.04 0.88 0.37 1sk3A1 HIS 208 H 0.40 0.21 0.23 -0.55 8.41 8.70 1sk3A1 HIS 208 HA 0.18 0.10 1.09 -0.75 4.63 5.25 1sk3A1 HIS 208 HB2 0.34 0.08 0.13 -0.04 3.26 3.77 1sk3A1 HIS 208 HB3 0.22 0.08 0.08 -0.04 3.20 3.55 1sk3A1 HIS 208 HD2 0.09 -0.03 0.25 -0.04 6.97 7.24 1sk3A1 HIS 208 HE1 -0.66 -0.04 -0.05 -0.04 7.75 6.96 1sk3A1 THR 209 H 0.05 0.62 0.19 -0.55 8.28 8.59 1sk3A1 THR 209 HA -0.03 0.08 0.40 -0.75 4.39 4.08 1sk3A1 THR 209 HB -0.05 -0.10 0.33 -0.04 4.32 4.47 1sk3A1 THR 209 HG23 -0.09 0.05 -0.05 -0.04 1.22 1.08 1sk3A1 ALA 210 H -0.59 0.22 -0.16 -0.55 8.40 7.32 1sk3A1 ALA 210 HA -0.56 -0.15 0.43 -0.75 4.34 3.31 1sk3A1 ALA 210 HB3 -0.18 0.06 0.08 -0.04 1.41 1.33 1sk3A1 GLY 211 H -0.13 -0.09 -0.96 -0.55 8.43 6.70 1sk3A1 GLY 211 HA2 -0.10 0.19 0.68 -0.51 4.01 4.27 1sk3A1 GLY 211 HA3 -0.10 -0.03 0.31 -0.51 4.01 3.68 1sk3A1 THR 212 H -0.10 0.11 0.09 -0.55 8.28 7.82 1sk3A1 THR 212 HA -0.09 0.12 0.48 -0.75 4.39 4.15 1sk3A1 THR 212 HB -0.08 0.02 0.11 -0.04 4.32 4.33 1sk3A1 THR 212 HG23 -0.08 -0.01 -0.21 -0.04 1.22 0.87 1sk3A1 SER 213 H -0.05 0.17 0.18 -0.55 8.46 8.22 1sk3A1 SER 213 HA -0.02 0.23 0.64 -0.75 4.49 4.58 1sk3A1 SER 213 HB2 -0.04 -0.03 0.07 -0.04 3.95 3.90 1sk3A1 SER 213 HB3 0.01 -0.00 0.03 -0.04 3.93 3.92 1sk3A1 CYS 214 H 0.02 0.23 0.22 -0.55 8.50 8.43 1sk3A1 CYS 214 HA -0.01 0.21 0.82 -0.75 4.58 4.84 1sk3A1 CYS 214 HB2 -0.04 -0.09 -0.05 -0.04 2.97 2.74 1sk3A1 CYS 214 HB3 -0.08 0.16 -0.31 -0.04 2.97 2.71 1sk3A1 THR 215 H 0.01 0.09 0.17 -0.55 8.28 8.00 1sk3A1 THR 215 HA 0.04 0.16 0.81 -0.75 4.39 4.64 1sk3A1 THR 215 HB 0.03 0.10 0.06 -0.04 4.32 4.47 1sk3A1 THR 215 HG23 0.03 0.01 -0.19 -0.04 1.22 1.04 1sk3A1 VAL 216 H 0.02 0.00 0.18 -0.55 8.24 7.90 1sk3A1 VAL 216 HA 0.04 0.32 0.95 -0.75 4.13 4.70 1sk3A1 VAL 216 HB 0.03 0.04 0.11 -0.04 2.12 2.26 1sk3A1 VAL 216 HG13 0.02 0.04 -0.11 -0.04 0.97 0.89 1sk3A1 VAL 216 HG23 0.02 -0.07 -0.01 -0.04 0.95 0.85 1sk3A1 SER 217 H 0.07 0.28 0.13 -0.55 8.46 8.40 1sk3A1 SER 217 HA 0.20 0.02 0.31 -0.75 4.49 4.26 1sk3A1 SER 217 HB2 0.13 0.09 -0.00 -0.04 3.95 4.13 1sk3A1 SER 217 HB3 0.09 0.07 0.12 -0.04 3.93 4.17 1sk3A1 THR 218 H 0.06 0.14 -0.08 -0.55 8.28 7.85 1sk3A1 THR 218 HA 0.07 0.14 0.36 -0.75 4.39 4.21 1sk3A1 THR 218 HB 0.04 0.09 0.04 -0.04 4.32 4.44 1sk3A1 THR 218 HG23 0.04 0.02 0.05 -0.04 1.22 1.29 1sk3A1 ASP 219 H 0.02 0.11 -0.32 -0.55 8.40 7.66 1sk3A1 ASP 219 HA -0.01 0.15 0.55 -0.75 4.63 4.57 1sk3A1 ASP 219 HB2 -0.01 -0.10 0.20 -0.04 2.71 2.76 1sk3A1 ASP 219 HB3 -0.03 0.05 0.04 -0.04 2.70 2.72 1sk3A1 CYS 220 H -0.04 0.43 0.00 -0.55 8.50 8.34 1sk3A1 CYS 220 HA -0.24 0.00 0.35 -0.75 4.58 3.94 1sk3A1 CYS 220 HB2 -0.21 0.14 0.06 -0.04 2.97 2.92 1sk3A1 CYS 220 HB3 -0.98 0.01 -0.06 -0.04 2.97 1.90 1sk3A1 GLN 221 H -0.03 0.63 -0.19 -0.55 8.47 8.33 1sk3A1 GLN 221 HA -0.08 0.00 0.33 -0.75 4.36 3.86 1sk3A1 GLN 221 HB2 0.10 0.09 0.11 -0.04 2.15 2.40 1sk3A1 GLN 221 HB3 0.20 0.08 -0.03 -0.04 2.02 2.24 1sk3A1 GLN 221 HG2 0.40 -0.01 -0.13 -0.04 2.40 2.61 1sk3A1 GLN 221 HG3 0.37 -0.07 -0.05 -0.04 2.39 2.60 1sk3A1 GLN 221 HE21 0.13 -0.02 -0.09 -0.04 6.97 6.95 1sk3A1 GLN 221 HE22 0.22 0.13 -0.42 -0.04 7.69 7.58 1sk3A1 THR 222 H -0.02 0.34 -0.22 -0.55 8.28 7.84 1sk3A1 THR 222 HA 0.04 0.10 0.44 -0.75 4.39 4.21 1sk3A1 THR 222 HB -0.03 0.03 0.17 -0.04 4.32 4.45 1sk3A1 THR 222 HG23 0.00 -0.01 -0.03 -0.04 1.22 1.14 1sk3A1 VAL 223 H -0.12 0.53 -0.09 -0.55 8.24 8.01 1sk3A1 VAL 223 HA -0.10 0.02 0.37 -0.75 4.13 3.66 1sk3A1 VAL 223 HB -0.20 0.06 0.10 -0.04 2.12 2.04 1sk3A1 VAL 223 HG13 -0.14 -0.01 -0.17 -0.04 0.97 0.61 1sk3A1 VAL 223 HG23 -0.09 0.03 -0.07 -0.04 0.95 0.78 1sk3A1 VAL 224 H -0.34 0.66 -0.17 -0.55 8.24 7.84 1sk3A1 VAL 224 HA -0.35 -0.03 0.43 -0.75 4.13 3.42 1sk3A1 VAL 224 HB -1.10 0.15 0.10 -0.04 2.12 1.23 1sk3A1 VAL 224 HG13 -1.39 -0.00 -0.11 -0.04 0.97 -0.57 1sk3A1 VAL 224 HG23 -0.72 0.08 -0.05 -0.04 0.95 0.22 1sk3A1 ARG 225 H -0.10 0.60 -0.07 -0.55 8.46 8.34 1sk3A1 ARG 225 HA 0.46 0.00 0.37 -0.75 4.34 4.42 1sk3A1 ARG 225 HB2 0.38 0.19 0.21 -0.04 1.90 2.64 1sk3A1 ARG 225 HB3 0.13 0.00 0.13 -0.04 1.80 2.02 1sk3A1 ARG 225 HG2 0.20 -0.17 0.11 -0.04 1.67 1.77 1sk3A1 ARG 225 HG3 0.30 0.30 0.08 -0.04 1.67 2.31 1sk3A1 ARG 225 HD2 0.09 -0.11 -0.01 -0.04 3.22 3.15 1sk3A1 ARG 225 HD3 0.08 0.03 0.07 -0.04 3.22 3.36 1sk3A1 ASN 226 H -0.02 0.50 -0.24 -0.55 8.53 8.23 1sk3A1 ASN 226 HA 0.04 0.04 0.58 -0.75 4.76 4.67 1sk3A1 ASN 226 HB2 -0.05 0.08 0.13 -0.04 2.88 3.01 1sk3A1 ASN 226 HB3 -0.03 -0.06 0.04 -0.04 2.79 2.70 1sk3A1 ASN 226 HD21 -0.01 -0.04 -0.03 -0.04 7.03 6.91 1sk3A1 ASN 226 HD22 -0.04 -0.06 -0.07 -0.04 7.74 7.54 1sk3A1 ILE 227 H -0.08 0.49 -0.12 -0.55 8.25 7.99 1sk3A1 ILE 227 HA -0.08 0.03 0.48 -0.75 4.18 3.85 1sk3A1 ILE 227 HB -0.14 0.11 0.16 -0.04 1.89 1.98 1sk3A1 ILE 227 HG12 -0.09 -0.03 0.06 -0.04 1.49 1.38 1sk3A1 ILE 227 HG13 -0.12 0.32 0.12 -0.04 1.21 1.49 1sk3A1 ILE 227 HG23 -0.31 -0.03 -0.04 -0.04 0.93 0.51 1sk3A1 ILE 227 HD13 -0.05 -0.04 -0.03 -0.04 0.88 0.71 1sk3A1 GLN 228 H 0.01 0.48 -0.29 -0.55 8.47 8.12 1sk3A1 GLN 228 HA 0.05 -0.04 0.40 -0.75 4.36 4.02 1sk3A1 GLN 228 HB2 0.23 0.04 0.10 -0.04 2.15 2.48 1sk3A1 GLN 228 HB3 0.19 0.18 0.19 -0.04 2.02 2.54 1sk3A1 GLN 228 HG2 0.12 0.01 -0.30 -0.04 2.40 2.19 1sk3A1 GLN 228 HG3 0.16 -0.18 -0.01 -0.04 2.39 2.31 1sk3A1 GLN 228 HE21 0.04 0.08 -0.02 -0.04 6.97 7.02 1sk3A1 GLN 228 HE22 0.13 -0.10 0.01 -0.04 7.69 7.69 1sk3A1 SER 229 H 0.09 0.50 0.01 -0.55 8.46 8.52 1sk3A1 SER 229 HA 0.06 0.04 0.37 -0.75 4.49 4.21 1sk3A1 SER 229 HB2 0.08 0.05 0.18 -0.04 3.95 4.22 1sk3A1 SER 229 HB3 0.06 -0.03 0.05 -0.04 3.93 3.97 1sk3A1 PHE 230 H 0.18 0.58 -0.19 -0.55 8.34 8.36 1sk3A1 PHE 230 HA -0.01 -0.04 0.41 -0.75 4.62 4.23 1sk3A1 PHE 230 HB2 -0.02 0.04 0.14 -0.04 3.15 3.27 1sk3A1 PHE 230 HB3 -0.03 0.08 0.14 -0.04 3.06 3.22 1sk3A1 PHE 230 HD2 0.09 0.01 -0.02 -0.04 7.28 7.31 1sk3A1 PHE 230 HE2 0.03 0.01 -0.03 -0.04 7.38 7.34 1sk3A1 PHE 230 HZ -0.00 0.02 -0.04 -0.04 7.32 7.25 1sk3A1 HIS 231 H 0.19 0.49 -0.25 -0.55 8.41 8.29 1sk3A1 HIS 231 HA -0.40 -0.03 0.40 -0.75 4.63 3.85 1sk3A1 HIS 231 HB2 0.09 0.13 0.21 -0.04 3.26 3.66 1sk3A1 HIS 231 HB3 0.24 0.09 0.02 -0.04 3.20 3.51 1sk3A1 HIS 231 HD2 0.26 -0.04 -0.02 -0.04 6.97 7.12 1sk3A1 HIS 231 HE1 -0.67 -0.06 0.02 -0.04 7.75 7.00 1sk3A1 MET 232 H 0.07 0.58 -0.20 -0.55 8.47 8.37 1sk3A1 MET 232 HA 0.03 0.27 0.55 -0.75 4.52 4.61 1sk3A1 MET 232 HB2 0.03 -0.08 0.07 -0.04 2.15 2.13 1sk3A1 MET 232 HB3 0.03 0.03 -0.08 -0.04 2.03 1.97 1sk3A1 MET 232 HG2 0.09 0.02 -0.45 -0.04 2.63 2.25 1sk3A1 MET 232 HG3 0.10 0.19 -0.23 -0.04 2.56 2.57 1sk3A1 MET 232 HE3 0.03 0.07 -0.06 -0.04 2.10 2.10 1sk3A1 ASP 233 H -0.03 0.90 0.17 -0.55 8.40 8.90 1sk3A1 ASP 233 HA -0.05 0.08 0.50 -0.75 4.63 4.41 1sk3A1 ASP 233 HB2 -0.02 0.05 0.15 -0.04 2.71 2.85 1sk3A1 ASP 233 HB3 -0.03 -0.05 0.00 -0.04 2.70 2.59 1sk3A1 THR 234 H -0.26 0.30 0.17 -0.55 8.28 7.94 1sk3A1 THR 234 HA -0.18 0.21 0.82 -0.75 4.39 4.50 1sk3A1 THR 234 HB -0.15 -0.02 0.11 -0.04 4.32 4.21 1sk3A1 THR 234 HG23 -0.03 -0.01 0.04 -0.04 1.22 1.18 1sk3A1 ARG 235 H -0.49 0.31 -0.14 -0.55 8.46 7.59 1sk3A1 ARG 235 HA -0.49 0.08 0.72 -0.75 4.34 3.90 1sk3A1 ARG 235 HB2 -1.07 0.32 0.22 -0.04 1.90 1.33 1sk3A1 ARG 235 HB3 -1.43 -0.07 0.09 -0.04 1.80 0.34 1sk3A1 ARG 235 HG2 -1.07 0.17 -0.20 -0.04 1.67 0.53 1sk3A1 ARG 235 HG3 -0.45 -0.10 -0.06 -0.04 1.67 1.01 1sk3A1 ARG 235 HD2 -0.54 0.09 -0.17 -0.04 3.22 2.56 1sk3A1 ARG 235 HD3 -0.44 -0.07 -0.10 -0.04 3.22 2.56 1sk3A1 ASN 236 H -0.28 0.07 -0.39 -0.55 8.53 7.39 1sk3A1 ASN 236 HA -0.08 0.31 0.34 -0.75 4.76 4.58 1sk3A1 ASN 236 HB2 -0.09 0.21 -0.01 -0.04 2.88 2.95 1sk3A1 ASN 236 HB3 -0.02 -0.10 0.21 -0.04 2.79 2.83 1sk3A1 ASN 236 HD21 -0.07 -0.05 -0.08 -0.04 7.03 6.79 1sk3A1 ASN 236 HD22 -0.07 -0.02 -0.14 -0.04 7.74 7.47 1sk3A1 PHE 237 H -0.11 0.72 0.19 -0.55 8.34 8.58 1sk3A1 PHE 237 HA -0.06 0.06 0.58 -0.75 4.62 4.45 1sk3A1 PHE 237 HB2 -0.04 0.07 -0.19 -0.04 3.15 2.94 1sk3A1 PHE 237 HB3 -0.07 -0.14 -0.01 -0.04 3.06 2.80 1sk3A1 PHE 237 HD2 -0.28 -0.01 -0.10 -0.04 7.28 6.85 1sk3A1 PHE 237 HE2 -0.40 -0.04 0.01 -0.04 7.38 6.90 1sk3A1 PHE 237 HZ -0.14 -0.05 -0.01 -0.04 7.32 7.08 1sk3A1 CYS 238 H 0.08 0.09 0.06 -0.55 8.50 8.18 1sk3A1 CYS 238 HA 0.05 0.13 0.42 -0.75 4.58 4.42 1sk3A1 CYS 238 HB2 0.02 0.02 0.07 -0.04 2.97 3.05 1sk3A1 CYS 238 HB3 0.01 -0.01 -0.01 -0.04 2.97 2.92 1sk3A1 ASP 239 H 0.09 0.17 -0.27 -0.55 8.40 7.85 1sk3A1 ASP 239 HA 0.08 0.12 0.34 -0.75 4.63 4.41 1sk3A1 ASP 239 HB2 0.02 -0.01 -0.46 -0.04 2.71 2.23 1sk3A1 ASP 239 HB3 0.02 0.14 -0.14 -0.04 2.70 2.68 1sk3A1 ILE 240 H 0.11 0.14 0.02 -0.55 8.25 7.98 1sk3A1 ILE 240 HA 0.24 0.08 0.44 -0.75 4.18 4.19 1sk3A1 ILE 240 HB 0.14 0.01 0.06 -0.04 1.89 2.06 1sk3A1 ILE 240 HG12 -0.00 -0.20 -0.12 -0.04 1.49 1.12 1sk3A1 ILE 240 HG13 -0.13 0.05 -0.15 -0.04 1.21 0.94 1sk3A1 ILE 240 HG23 0.08 0.03 -0.19 -0.04 0.93 0.80 1sk3A1 ILE 240 HD13 -0.05 0.03 -0.05 -0.04 0.88 0.77 1sk3A1 GLY 241 H 0.78 0.14 0.11 -0.55 8.43 8.92 1sk3A1 GLY 241 HA2 -0.28 0.02 0.29 -0.51 4.01 3.53 1sk3A1 GLY 241 HA3 -0.41 0.18 0.22 -0.51 4.01 3.49 1sk3A1 TYR 242 H -0.35 0.03 -0.31 -0.55 8.29 7.11 1sk3A1 TYR 242 HA 0.04 0.15 0.76 -0.75 4.56 4.76 1sk3A1 TYR 242 HB2 -0.02 -0.01 -0.18 -0.04 3.06 2.81 1sk3A1 TYR 242 HB3 0.01 0.11 0.00 -0.04 2.98 3.06 1sk3A1 TYR 242 HD2 0.04 0.02 -0.18 -0.04 7.15 6.98 1sk3A1 TYR 242 HE2 0.13 0.05 -0.09 -0.04 6.85 6.90 1sk3A1 HIS 243 H 0.19 0.31 0.32 -0.55 8.41 8.68 1sk3A1 HIS 243 HA -0.25 0.03 0.60 -0.75 4.63 4.26 1sk3A1 HIS 243 HB2 0.01 0.07 0.17 -0.04 3.26 3.47 1sk3A1 HIS 243 HB3 -0.30 0.04 -0.01 -0.04 3.20 2.90 1sk3A1 HIS 243 HD2 -0.04 0.33 0.09 -0.04 6.97 7.31 1sk3A1 HIS 243 HE1 0.32 0.04 0.16 -0.04 7.75 8.22 1sk3A1 PHE 244 H 0.12 0.44 0.23 -0.55 8.34 8.58 1sk3A1 PHE 244 HA -0.07 0.17 0.71 -0.75 4.62 4.68 1sk3A1 PHE 244 HB2 -0.17 -0.03 -0.08 -0.04 3.15 2.83 1sk3A1 PHE 244 HB3 -0.17 0.05 -0.01 -0.04 3.06 2.90 1sk3A1 PHE 244 HD2 -0.27 0.01 -0.26 -0.04 7.28 6.73 1sk3A1 PHE 244 HE2 -0.89 0.03 -0.14 -0.04 7.38 6.35 1sk3A1 PHE 244 HZ -2.39 -0.04 -0.06 -0.04 7.32 4.79 1sk3A1 LEU 245 H 0.09 0.69 0.29 -0.55 8.37 8.90 1sk3A1 LEU 245 HA -0.10 0.33 0.99 -0.75 4.35 4.81 1sk3A1 LEU 245 HB2 -0.08 -0.01 -0.01 -0.04 1.64 1.49 1sk3A1 LEU 245 HB3 -0.13 -0.08 0.04 -0.04 1.64 1.43 1sk3A1 LEU 245 HG -0.03 0.06 -0.34 -0.04 1.64 1.29 1sk3A1 LEU 245 HD13 -0.11 0.01 -0.26 -0.04 0.93 0.53 1sk3A1 LEU 245 HD23 -0.09 -0.01 -0.10 -0.04 0.89 0.65 1sk3A1 VAL 246 H -0.16 0.42 0.37 -0.55 8.24 8.32 1sk3A1 VAL 246 HA -0.03 0.28 1.09 -0.75 4.13 4.71 1sk3A1 VAL 246 HB -0.88 -0.07 0.07 -0.04 2.12 1.21 1sk3A1 VAL 246 HG13 -0.20 0.06 -0.16 -0.04 0.97 0.63 1sk3A1 VAL 246 HG23 -0.38 0.01 -0.34 -0.04 0.95 0.20 1sk3A1 GLY 247 H 0.16 0.58 0.26 -0.55 8.43 8.88 1sk3A1 GLY 247 HA2 0.04 0.18 0.78 -0.51 4.01 4.50 1sk3A1 GLY 247 HA3 0.07 -0.02 0.37 -0.51 4.01 3.92 1sk3A1 GLN 248 H 0.09 0.38 0.34 -0.55 8.47 8.73 1sk3A1 GLN 248 HA 0.10 -0.00 0.55 -0.75 4.36 4.25 1sk3A1 GLN 248 HB2 0.08 0.40 0.30 -0.04 2.15 2.88 1sk3A1 GLN 248 HB3 0.09 -0.03 0.26 -0.04 2.02 2.30 1sk3A1 GLN 248 HG2 0.20 0.04 0.23 -0.04 2.40 2.83 1sk3A1 GLN 248 HG3 0.16 0.01 0.10 -0.04 2.39 2.62 1sk3A1 GLN 248 HE21 0.13 -0.12 0.18 -0.04 6.97 7.12 1sk3A1 GLN 248 HE22 0.15 0.09 0.07 -0.04 7.69 7.97 1sk3A1 ASP 249 H 0.08 -0.09 -0.87 -0.55 8.40 6.97 1sk3A1 ASP 249 HA 0.05 0.33 0.68 -0.75 4.63 4.93 1sk3A1 ASP 249 HB2 0.07 0.03 -0.01 -0.04 2.71 2.76 1sk3A1 ASP 249 HB3 0.07 -0.07 -0.58 -0.04 2.70 2.08 1sk3A1 GLY 250 H 0.06 0.54 -0.16 -0.55 8.43 8.32 1sk3A1 GLY 250 HA2 0.02 -0.00 -0.02 -0.51 4.01 3.50 1sk3A1 GLY 250 HA3 0.02 0.13 0.45 -0.51 4.01 4.10 1sk3A1 GLY 251 H 0.08 -0.13 -0.28 -0.55 8.43 7.55 1sk3A1 GLY 251 HA2 -0.08 0.19 0.63 -0.51 4.01 4.24 1sk3A1 GLY 251 HA3 -0.06 -0.02 0.15 -0.51 4.01 3.57 1sk3A1 VAL 252 H -0.17 0.15 0.11 -0.55 8.24 7.79 1sk3A1 VAL 252 HA -0.05 0.28 0.92 -0.75 4.13 4.54 1sk3A1 VAL 252 HB -0.12 -0.19 0.15 -0.04 2.12 1.91 1sk3A1 VAL 252 HG13 -0.15 0.03 -0.19 -0.04 0.97 0.62 1sk3A1 VAL 252 HG23 -0.13 0.05 -0.12 -0.04 0.95 0.70 1sk3A1 TYR 253 H 0.20 0.53 0.22 -0.55 8.29 8.69 1sk3A1 TYR 253 HA 0.06 0.15 0.79 -0.75 4.56 4.81 1sk3A1 TYR 253 HB2 -0.23 -0.09 0.00 -0.04 3.06 2.70 1sk3A1 TYR 253 HB3 -0.37 0.18 -0.05 -0.04 2.98 2.70 1sk3A1 TYR 253 HD2 -0.06 0.11 -0.12 -0.04 7.15 7.04 1sk3A1 TYR 253 HE2 -0.00 -0.04 -0.11 -0.04 6.85 6.66 1sk3A1 GLU 254 H 0.29 0.47 0.09 -0.55 8.60 8.91 1sk3A1 GLU 254 HA 0.00 0.05 0.48 -0.75 4.29 4.07 1sk3A1 GLU 254 HB2 0.17 0.00 -0.06 -0.04 2.09 2.16 1sk3A1 GLU 254 HB3 0.35 -0.07 0.02 -0.04 1.99 2.25 1sk3A1 GLU 254 HG2 0.03 0.19 -0.49 -0.04 2.34 2.03 1sk3A1 GLU 254 HG3 -0.30 -0.05 -0.02 -0.04 2.34 1.93 1sk3A1 GLY 255 H -0.48 0.67 0.24 -0.55 8.43 8.32 1sk3A1 GLY 255 HA2 0.03 0.05 0.67 -0.51 4.01 4.26 1sk3A1 GLY 255 HA3 -0.08 0.21 0.04 -0.51 4.01 3.67 1sk3A1 VAL 256 H -0.22 0.27 0.35 -0.55 8.24 8.10 1sk3A1 VAL 256 HA -0.02 0.09 0.70 -0.75 4.13 4.15 1sk3A1 VAL 256 HB -0.06 -0.07 -0.00 -0.04 2.12 1.95 1sk3A1 VAL 256 HG13 -0.08 -0.00 -0.15 -0.04 0.97 0.70 1sk3A1 VAL 256 HG23 -0.27 0.12 -0.24 -0.04 0.95 0.52 1sk3A1 GLY 257 H -0.49 0.12 0.16 -0.55 8.43 7.67 1sk3A1 GLY 257 HA2 -0.79 -0.01 0.34 -0.51 4.01 3.04 1sk3A1 GLY 257 HA3 -0.16 0.09 0.57 -0.51 4.01 4.00 1sk3A1 TRP 258 H -0.12 0.08 0.14 -0.55 7.97 7.53 1sk3A1 TRP 258 HA -0.07 0.12 0.43 -0.75 4.62 4.34 1sk3A1 TRP 258 HB2 -0.96 -0.06 0.13 -0.04 3.23 2.31 1sk3A1 TRP 258 HB3 -0.60 0.11 0.02 -0.04 3.23 2.72 1sk3A1 TRP 258 HD1 -0.19 -0.03 0.08 -0.04 7.22 7.04 1sk3A1 TRP 258 HE1 -0.06 0.01 -0.01 -0.04 10.20 10.10 1sk3A1 TRP 258 HE3 -0.24 0.08 -0.01 -0.04 7.59 7.38 1sk3A1 TRP 258 HZ2 -0.22 -0.01 -0.05 -0.04 7.44 7.12 1sk3A1 TRP 258 HZ3 -0.09 0.03 -0.06 -0.04 7.13 6.97 1sk3A1 TRP 258 HH2 -0.21 0.12 -0.05 -0.04 7.19 7.00 1sk3A1 HIS 259 H -0.10 0.00 0.01 -0.55 8.41 7.78 1sk3A1 HIS 259 HA 0.20 0.18 0.43 -0.75 4.63 4.69 1sk3A1 HIS 259 HB2 0.13 0.01 0.04 -0.04 3.26 3.41 1sk3A1 HIS 259 HB3 0.13 0.01 0.19 -0.04 3.20 3.49 1sk3A1 HIS 259 HD2 0.19 -0.01 0.06 -0.04 6.97 7.17 1sk3A1 HIS 259 HE1 0.26 0.05 -0.00 -0.04 7.75 8.02 1sk3A1 ILE 260 H 0.15 0.25 -0.71 -0.55 8.25 7.38 1sk3A1 ILE 260 HA 0.11 0.11 1.02 -0.75 4.18 4.67 1sk3A1 ILE 260 HB 0.02 0.05 -0.11 -0.04 1.89 1.80 1sk3A1 ILE 260 HG12 0.11 -0.13 -0.29 -0.04 1.49 1.14 1sk3A1 ILE 260 HG13 0.05 -0.04 -0.07 -0.04 1.21 1.10 1sk3A1 ILE 260 HG23 0.01 0.09 -0.16 -0.04 0.93 0.83 1sk3A1 ILE 260 HD13 0.10 0.06 -0.16 -0.04 0.88 0.84 1sk3A1 GLN 261 H 0.05 0.49 0.12 -0.55 8.47 8.58 1sk3A1 GLN 261 HA 0.13 0.11 0.46 -0.75 4.36 4.31 1sk3A1 GLN 261 HB2 0.03 0.39 0.07 -0.04 2.15 2.59 1sk3A1 GLN 261 HB3 -0.03 -0.12 -0.06 -0.04 2.02 1.77 1sk3A1 GLN 261 HG2 -0.05 -0.06 -0.04 -0.04 2.40 2.21 1sk3A1 GLN 261 HG3 0.02 0.25 -0.03 -0.04 2.39 2.59 1sk3A1 GLN 261 HE21 -0.01 -0.03 -0.02 -0.04 6.97 6.87 1sk3A1 GLN 261 HE22 -0.03 -0.05 -0.05 -0.04 7.69 7.52 1sk3A1 GLY 262 H -0.04 0.48 0.38 -0.55 8.43 8.70 1sk3A1 GLY 262 HA2 -0.29 0.25 0.86 -0.51 4.01 4.32 1sk3A1 GLY 262 HA3 -0.26 -0.04 0.41 -0.51 4.01 3.61 1sk3A1 SER 263 H -0.32 0.47 0.20 -0.55 8.46 8.25 1sk3A1 SER 263 HA -0.46 0.14 0.79 -0.75 4.49 4.21 1sk3A1 SER 263 HB2 -1.18 -0.05 0.15 -0.04 3.95 2.82 1sk3A1 SER 263 HB3 -2.03 0.04 0.14 -0.04 3.93 2.04 1sk3A1 HIS 264 H -0.52 0.08 -0.14 -0.55 8.41 7.28 1sk3A1 HIS 264 HA 0.04 0.25 0.95 -0.75 4.63 5.12 1sk3A1 HIS 264 HB2 0.19 -0.03 -0.12 -0.04 3.26 3.27 1sk3A1 HIS 264 HB3 0.12 0.01 -0.26 -0.04 3.20 3.02 1sk3A1 HIS 264 HD2 0.08 0.11 0.13 -0.04 6.97 7.24 1sk3A1 HIS 264 HE1 0.17 0.05 -0.30 -0.04 7.75 7.62 1sk3A1 THR 265 H -0.27 0.12 0.02 -0.55 8.28 7.60 1sk3A1 THR 265 HA 0.29 0.20 0.70 -0.75 4.39 4.83 1sk3A1 THR 265 HB 0.32 -0.06 -0.19 -0.04 4.32 4.36 1sk3A1 THR 265 HG23 0.18 0.06 -0.10 -0.04 1.22 1.31 1sk3A1 TYR 266 H 0.28 0.18 0.04 -0.55 8.29 8.25 1sk3A1 TYR 266 HA 0.03 0.04 0.47 -0.75 4.56 4.35 1sk3A1 TYR 266 HB2 0.05 0.03 0.08 -0.04 3.06 3.17 1sk3A1 TYR 266 HB3 0.09 0.05 0.08 -0.04 2.98 3.16 1sk3A1 TYR 266 HD2 0.03 0.02 -0.06 -0.04 7.15 7.10 1sk3A1 TYR 266 HE2 0.00 0.03 -0.02 -0.04 6.85 6.82 1sk3A1 GLY 267 H -0.61 0.16 0.21 -0.55 8.43 7.64 1sk3A1 GLY 267 HA2 -0.47 0.03 0.36 -0.51 4.01 3.42 1sk3A1 GLY 267 HA3 -0.53 0.14 0.40 -0.51 4.01 3.51 1sk3A1 PHE 268 H -0.00 0.16 -0.44 -0.55 8.34 7.51 1sk3A1 PHE 268 HA -0.05 0.21 0.76 -0.75 4.62 4.79 1sk3A1 PHE 268 HB2 0.02 -0.01 -0.33 -0.04 3.15 2.79 1sk3A1 PHE 268 HB3 0.08 -0.06 -0.08 -0.04 3.06 2.96 1sk3A1 PHE 268 HD2 -0.13 0.08 -0.20 -0.04 7.28 6.99 1sk3A1 PHE 268 HE2 -0.96 0.02 -0.08 -0.04 7.38 6.32 1sk3A1 PHE 268 HZ -0.31 0.02 -0.06 -0.04 7.32 6.93 1sk3A1 ASN 269 H -0.08 0.05 0.13 -0.55 8.53 8.09 1sk3A1 ASN 269 HA -0.26 0.07 0.51 -0.75 4.76 4.34 1sk3A1 ASN 269 HB2 -0.13 -0.06 0.16 -0.04 2.88 2.81 1sk3A1 ASN 269 HB3 -0.18 0.47 0.31 -0.04 2.79 3.35 1sk3A1 ASN 269 HD21 -0.11 -0.09 -0.22 -0.04 7.03 6.57 1sk3A1 ASN 269 HD22 -0.12 -0.06 0.08 -0.04 7.74 7.60 1sk3A1 ASP 270 H -0.01 -0.01 -0.48 -0.55 8.40 7.35 1sk3A1 ASP 270 HA 0.08 0.25 0.85 -0.75 4.63 5.06 1sk3A1 ASP 270 HB2 0.02 0.03 0.12 -0.04 2.71 2.84 1sk3A1 ASP 270 HB3 -0.01 -0.01 -0.07 -0.04 2.70 2.57 1sk3A1 ILE 271 H 0.12 0.12 -0.23 -0.55 8.25 7.71 1sk3A1 ILE 271 HA 0.14 0.31 0.88 -0.75 4.18 4.76 1sk3A1 ILE 271 HB 0.03 -0.04 -0.23 -0.04 1.89 1.61 1sk3A1 ILE 271 HG12 0.13 0.01 0.05 -0.04 1.49 1.64 1sk3A1 ILE 271 HG13 0.29 -0.18 0.22 -0.04 1.21 1.50 1sk3A1 ILE 271 HG23 0.06 -0.03 -0.07 -0.04 0.93 0.85 1sk3A1 ILE 271 HD13 0.09 0.05 0.14 -0.04 0.88 1.12 1sk3A1 ALA 272 H 0.26 0.41 0.15 -0.55 8.40 8.67 1sk3A1 ALA 272 HA 0.31 0.19 0.92 -0.75 4.34 5.02 1sk3A1 ALA 272 HB3 0.40 -0.00 -0.17 -0.04 1.41 1.59 1sk3A1 LEU 273 H 0.11 0.63 0.17 -0.55 8.37 8.74 1sk3A1 LEU 273 HA -0.52 0.12 0.65 -0.75 4.35 3.85 1sk3A1 LEU 273 HB2 0.02 0.02 0.20 -0.04 1.64 1.84 1sk3A1 LEU 273 HB3 -0.03 -0.07 -0.05 -0.04 1.64 1.46 1sk3A1 LEU 273 HG 0.06 0.07 -0.02 -0.04 1.64 1.70 1sk3A1 LEU 273 HD13 0.23 0.01 -0.10 -0.04 0.93 1.03 1sk3A1 LEU 273 HD23 -0.13 0.01 -0.05 -0.04 0.89 0.68 1sk3A1 GLY 274 H 0.46 0.18 0.20 -0.55 8.43 8.72 1sk3A1 GLY 274 HA2 -0.26 0.24 0.81 -0.51 4.01 4.29 1sk3A1 GLY 274 HA3 -0.60 -0.04 0.29 -0.51 4.01 3.15 1sk3A1 ILE 275 H -0.03 0.80 0.33 -0.55 8.25 8.79 1sk3A1 ILE 275 HA 0.03 0.18 0.93 -0.75 4.18 4.57 1sk3A1 ILE 275 HB 0.09 0.01 0.13 -0.04 1.89 2.08 1sk3A1 ILE 275 HG12 0.03 -0.01 -0.24 -0.04 1.49 1.23 1sk3A1 ILE 275 HG13 0.04 0.04 -0.32 -0.04 1.21 0.94 1sk3A1 ILE 275 HG23 -0.11 -0.02 -0.26 -0.04 0.93 0.50 1sk3A1 ILE 275 HD13 0.03 0.01 -0.13 -0.04 0.88 0.74 1sk3A1 ALA 276 H -0.12 0.69 0.29 -0.55 8.40 8.72 1sk3A1 ALA 276 HA -0.08 0.38 0.90 -0.75 4.34 4.78 1sk3A1 ALA 276 HB3 -0.76 -0.02 -0.10 -0.04 1.41 0.50 1sk3A1 PHE 277 H 0.37 0.66 0.43 -0.55 8.34 9.25 1sk3A1 PHE 277 HA 0.05 0.10 0.81 -0.75 4.62 4.82 1sk3A1 PHE 277 HB2 0.18 0.00 0.24 -0.04 3.15 3.53 1sk3A1 PHE 277 HB3 0.09 0.00 -0.02 -0.04 3.06 3.10 1sk3A1 PHE 277 HD2 -0.12 0.05 -0.02 -0.04 7.28 7.15 1sk3A1 PHE 277 HE2 0.01 -0.01 -0.24 -0.04 7.38 7.11 1sk3A1 PHE 277 HZ 0.26 0.03 -0.07 -0.04 7.32 7.49 1sk3A1 ILE 278 H 0.07 0.36 0.22 -0.55 8.25 8.35 1sk3A1 ILE 278 HA 0.00 -0.02 0.48 -0.75 4.18 3.89 1sk3A1 ILE 278 HB 0.00 -0.11 0.18 -0.04 1.89 1.92 1sk3A1 ILE 278 HG12 -0.13 0.07 -0.05 -0.04 1.49 1.34 1sk3A1 ILE 278 HG13 -0.09 -0.04 -0.01 -0.04 1.21 1.03 1sk3A1 ILE 278 HG23 -0.09 0.01 -0.10 -0.04 0.93 0.71 1sk3A1 ILE 278 HD13 -0.31 -0.01 -0.11 -0.04 0.88 0.41 1sk3A1 GLY 279 H -0.08 0.07 0.25 -0.55 8.43 8.13 1sk3A1 GLY 279 HA2 -0.16 0.20 -0.31 -0.51 4.01 3.23 1sk3A1 GLY 279 HA3 -0.31 0.10 0.70 -0.51 4.01 3.98 1sk3A1 TYR 280 H -0.53 0.22 0.02 -0.55 8.29 7.46 1sk3A1 TYR 280 HA -0.37 0.04 0.81 -0.75 4.56 4.29 1sk3A1 TYR 280 HB2 -0.24 0.29 -0.26 -0.04 3.06 2.82 1sk3A1 TYR 280 HB3 -0.21 -0.04 0.12 -0.04 2.98 2.81 1sk3A1 TYR 280 HD2 -0.10 0.10 0.06 -0.04 7.15 7.17 1sk3A1 TYR 280 HE2 0.01 0.01 0.04 -0.04 6.85 6.86 1sk3A1 PHE 281 H 0.23 0.21 0.01 -0.55 8.34 8.24 1sk3A1 PHE 281 HA -0.04 0.34 1.15 -0.75 4.62 5.32 1sk3A1 PHE 281 HB2 -0.16 0.20 0.25 -0.04 3.15 3.40 1sk3A1 PHE 281 HB3 -0.11 0.01 0.18 -0.04 3.06 3.10 1sk3A1 PHE 281 HD2 0.06 0.16 -0.14 -0.04 7.28 7.32 1sk3A1 PHE 281 HE2 0.14 0.05 -0.28 -0.04 7.38 7.25 1sk3A1 PHE 281 HZ 0.13 0.16 -0.29 -0.04 7.32 7.28 1sk3A1 VAL 282 H -0.40 0.18 -0.05 -0.55 8.24 7.42 1sk3A1 VAL 282 HA -0.17 -0.13 0.81 -0.75 4.13 3.89 1sk3A1 VAL 282 HB -0.09 0.02 0.12 -0.04 2.12 2.12 1sk3A1 VAL 282 HG13 -0.56 0.01 -0.02 -0.04 0.97 0.36 1sk3A1 VAL 282 HG23 0.12 0.03 -0.05 -0.04 0.95 1.00 1sk3A1 GLU 283 H 0.04 0.01 0.04 -0.55 8.60 8.15 1sk3A1 GLU 283 HA 0.02 0.23 0.91 -0.75 4.29 4.68 1sk3A1 GLU 283 HB2 0.09 -0.05 0.15 -0.04 2.09 2.23 1sk3A1 GLU 283 HB3 0.05 0.07 -0.01 -0.04 1.99 2.06 1sk3A1 GLU 283 HG2 0.04 0.07 -0.04 -0.04 2.34 2.37 1sk3A1 GLU 283 HG3 0.09 -0.12 -0.12 -0.04 2.34 2.15 1sk3A1 LYS 284 H 0.09 0.03 0.13 -0.55 8.42 8.12 1sk3A1 LYS 284 HA 0.05 0.26 0.80 -0.75 4.32 4.67 1sk3A1 LYS 284 HB2 0.08 -0.08 0.07 -0.04 1.87 1.90 1sk3A1 LYS 284 HB3 0.13 0.01 0.01 -0.04 1.79 1.90 1sk3A1 LYS 284 HG2 0.06 -0.05 0.01 -0.04 1.46 1.44 1sk3A1 LYS 284 HG3 0.06 0.14 0.04 -0.04 1.46 1.67 1sk3A1 LYS 284 HD2 0.03 0.09 0.05 -0.04 1.69 1.83 1sk3A1 LYS 284 HD3 0.04 -0.05 -0.03 -0.04 1.68 1.59 1sk3A1 LYS 284 HE2 0.03 -0.04 0.00 -0.04 2.99 2.95 1sk3A1 LYS 284 HE3 0.03 0.03 0.02 -0.04 2.99 3.03 1sk3A1 PRO 285 HA -0.05 0.10 0.68 -0.51 4.44 4.66 1sk3A1 PRO 285 HB2 -0.15 0.12 -0.05 -0.04 2.28 2.16 1sk3A1 PRO 285 HB3 -0.11 -0.04 -0.25 -0.04 2.02 1.59 1sk3A1 PRO 285 HG2 -0.02 0.06 -0.05 -0.04 2.03 1.98 1sk3A1 PRO 285 HG3 -0.04 0.06 -0.02 -0.04 2.03 1.99 1sk3A1 PRO 285 HD2 0.02 0.06 0.19 -0.04 3.68 3.91 1sk3A1 PRO 285 HD3 -0.00 0.20 0.10 -0.04 3.65 3.91 1sk3A1 PRO 286 HA -0.05 0.00 0.40 -0.51 4.44 4.28 1sk3A1 PRO 286 HB2 -0.15 0.06 -0.07 -0.04 2.28 2.09 1sk3A1 PRO 286 HB3 -0.09 -0.04 0.04 -0.04 2.02 1.89 1sk3A1 PRO 286 HG2 -1.21 0.06 0.00 -0.04 2.03 0.84 1sk3A1 PRO 286 HG3 -2.57 0.03 -0.02 -0.04 2.03 -0.58 1sk3A1 PRO 286 HD2 -0.53 0.14 0.11 -0.04 3.68 3.36 1sk3A1 PRO 286 HD3 -0.81 0.10 0.16 -0.04 3.65 3.06 1sk3A1 ASN 287 H 0.06 0.01 0.18 -0.55 8.53 8.23 1sk3A1 ASN 287 HA 0.03 0.24 0.48 -0.75 4.76 4.74 1sk3A1 ASN 287 HB2 0.04 -0.04 0.21 -0.04 2.88 3.04 1sk3A1 ASN 287 HB3 0.05 0.11 0.18 -0.04 2.79 3.09 1sk3A1 ASN 287 HD21 0.06 0.26 0.28 -0.04 7.03 7.59 1sk3A1 ASN 287 HD22 0.07 0.05 0.18 -0.04 7.74 7.99 1sk3A1 ALA 288 H 0.03 0.20 0.16 -0.55 8.40 8.24 1sk3A1 ALA 288 HA 0.05 0.15 0.37 -0.75 4.34 4.15 1sk3A1 ALA 288 HB3 0.02 0.04 0.09 -0.04 1.41 1.52 1sk3A1 ALA 289 H 0.04 0.05 -0.26 -0.55 8.40 7.68 1sk3A1 ALA 289 HA 0.02 0.16 0.49 -0.75 4.34 4.25 1sk3A1 ALA 289 HB3 0.02 0.02 -0.01 -0.04 1.41 1.41 1sk3A1 ALA 290 H 0.06 0.05 -0.17 -0.55 8.40 7.79 1sk3A1 ALA 290 HA 0.03 0.05 0.28 -0.75 4.34 3.94 1sk3A1 ALA 290 HB3 0.14 0.03 -0.04 -0.04 1.41 1.50 1sk3A1 LEU 291 H 0.13 0.38 -0.40 -0.55 8.37 7.94 1sk3A1 LEU 291 HA 0.46 0.02 0.34 -0.75 4.35 4.42 1sk3A1 LEU 291 HB2 0.13 0.03 0.03 -0.04 1.64 1.79 1sk3A1 LEU 291 HB3 0.30 0.02 -0.09 -0.04 1.64 1.84 1sk3A1 LEU 291 HG 0.07 0.02 -0.16 -0.04 1.64 1.53 1sk3A1 LEU 291 HD13 0.04 -0.00 -0.14 -0.04 0.93 0.79 1sk3A1 LEU 291 HD23 0.11 -0.01 -0.07 -0.04 0.89 0.88 1sk3A1 GLU 292 H 0.04 0.59 -0.08 -0.55 8.60 8.60 1sk3A1 GLU 292 HA -0.09 0.02 0.37 -0.75 4.29 3.83 1sk3A1 GLU 292 HB2 -0.01 0.05 0.22 -0.04 2.09 2.30 1sk3A1 GLU 292 HB3 -0.05 -0.02 0.02 -0.04 1.99 1.90 1sk3A1 GLU 292 HG2 -0.04 -0.03 0.06 -0.04 2.34 2.29 1sk3A1 GLU 292 HG3 -0.00 0.17 0.14 -0.04 2.34 2.60 1sk3A1 ALA 293 H -0.01 0.56 -0.30 -0.55 8.40 8.10 1sk3A1 ALA 293 HA -0.07 0.01 0.36 -0.75 4.34 3.88 1sk3A1 ALA 293 HB3 -0.06 0.03 0.01 -0.04 1.41 1.35 1sk3A1 ALA 294 H -0.00 0.44 -0.15 -0.55 8.40 8.15 1sk3A1 ALA 294 HA -0.10 -0.02 0.37 -0.75 4.34 3.84 1sk3A1 ALA 294 HB3 0.24 0.03 0.04 -0.04 1.41 1.68 1sk3A1 GLN 295 H -0.28 0.49 -0.09 -0.55 8.47 8.03 1sk3A1 GLN 295 HA -0.40 0.03 0.36 -0.75 4.36 3.58 1sk3A1 GLN 295 HB2 -0.38 0.10 0.07 -0.04 2.15 1.91 1sk3A1 GLN 295 HB3 -0.51 -0.01 0.03 -0.04 2.02 1.49 1sk3A1 GLN 295 HG2 -2.31 -0.04 -0.00 -0.04 2.40 0.01 1sk3A1 GLN 295 HG3 -0.85 0.18 0.02 -0.04 2.39 1.70 1sk3A1 GLN 295 HE21 -0.28 -0.01 -0.06 -0.04 6.97 6.58 1sk3A1 GLN 295 HE22 -0.30 -0.02 -0.13 -0.04 7.69 7.20 1sk3A1 ASP 296 H -0.15 0.50 -0.20 -0.55 8.40 8.00 1sk3A1 ASP 296 HA -0.10 0.05 0.46 -0.75 4.63 4.28 1sk3A1 ASP 296 HB2 -0.09 0.07 0.10 -0.04 2.71 2.75 1sk3A1 ASP 296 HB3 -0.09 0.01 0.10 -0.04 2.70 2.69 1sk3A1 LEU 297 H -0.12 0.55 -0.13 -0.55 8.37 8.12 1sk3A1 LEU 297 HA -0.07 -0.00 0.49 -0.75 4.35 4.01 1sk3A1 LEU 297 HB2 -0.22 -0.06 0.10 -0.04 1.64 1.42 1sk3A1 LEU 297 HB3 -0.18 0.15 0.19 -0.04 1.64 1.75 1sk3A1 LEU 297 HG -0.35 0.04 -0.33 -0.04 1.64 0.96 1sk3A1 LEU 297 HD13 -0.65 -0.02 -0.02 -0.04 0.93 0.19 1sk3A1 LEU 297 HD23 -0.65 -0.03 -0.13 -0.04 0.89 0.04 1sk3A1 ILE 298 H -0.10 0.68 -0.07 -0.55 8.25 8.20 1sk3A1 ILE 298 HA -0.05 0.00 0.34 -0.75 4.18 3.72 1sk3A1 ILE 298 HB -0.10 0.07 0.10 -0.04 1.89 1.93 1sk3A1 ILE 298 HG12 0.01 -0.05 -0.07 -0.04 1.49 1.33 1sk3A1 ILE 298 HG13 -0.02 0.18 -0.01 -0.04 1.21 1.32 1sk3A1 ILE 298 HG23 -0.09 0.00 -0.22 -0.04 0.93 0.58 1sk3A1 ILE 298 HD13 0.19 -0.03 -0.17 -0.04 0.88 0.84 1sk3A1 GLN 299 H -0.09 0.58 -0.24 -0.55 8.47 8.18 1sk3A1 GLN 299 HA -0.05 0.03 0.36 -0.75 4.36 3.94 1sk3A1 GLN 299 HB2 -0.09 0.09 0.14 -0.04 2.15 2.24 1sk3A1 GLN 299 HB3 -0.06 0.12 0.16 -0.04 2.02 2.19 1sk3A1 GLN 299 HG2 -0.04 -0.01 -0.22 -0.04 2.40 2.09 1sk3A1 GLN 299 HG3 -0.05 -0.04 0.01 -0.04 2.39 2.27 1sk3A1 GLN 299 HE21 -0.05 -0.03 -0.02 -0.04 6.97 6.83 1sk3A1 GLN 299 HE22 -0.05 -0.01 -0.02 -0.04 7.69 7.57 1sk3A1 CYS 300 H -0.02 0.56 -0.13 -0.55 8.50 8.36 1sk3A1 CYS 300 HA -0.02 0.02 0.35 -0.75 4.58 4.18 1sk3A1 CYS 300 HB2 0.01 -0.10 0.07 -0.04 2.97 2.92 1sk3A1 CYS 300 HB3 0.00 0.17 -0.09 -0.04 2.97 3.01 1sk3A1 ALA 301 H 0.07 0.39 -0.64 -0.55 8.40 7.67 1sk3A1 ALA 301 HA 0.01 -0.07 0.35 -0.75 4.34 3.88 1sk3A1 ALA 301 HB3 0.23 0.10 0.06 -0.04 1.41 1.76 1sk3A1 VAL 302 H -0.05 0.51 -0.09 -0.55 8.24 8.07 1sk3A1 VAL 302 HA -0.02 0.12 0.44 -0.75 4.13 3.91 1sk3A1 VAL 302 HB 0.01 0.02 0.03 -0.04 2.12 2.14 1sk3A1 VAL 302 HG13 0.14 0.02 -0.11 -0.04 0.97 0.98 1sk3A1 VAL 302 HG23 -0.11 0.07 -0.02 -0.04 0.95 0.85 1sk3A1 VAL 303 H -0.03 0.57 -0.07 -0.55 8.24 8.16 1sk3A1 VAL 303 HA -0.04 0.03 0.46 -0.75 4.13 3.83 1sk3A1 VAL 303 HB -0.04 -0.03 0.15 -0.04 2.12 2.17 1sk3A1 VAL 303 HG13 -0.04 -0.02 -0.06 -0.04 0.97 0.81 1sk3A1 VAL 303 HG23 -0.03 0.07 -0.03 -0.04 0.95 0.92 1sk3A1 GLU 304 H -0.10 0.96 0.01 -0.55 8.60 8.92 1sk3A1 GLU 304 HA -0.18 0.03 0.49 -0.75 4.29 3.88 1sk3A1 GLU 304 HB2 -0.21 0.03 0.09 -0.04 2.09 1.96 1sk3A1 GLU 304 HB3 -0.45 -0.08 0.06 -0.04 1.99 1.48 1sk3A1 GLU 304 HG2 -0.07 0.07 0.09 -0.04 2.34 2.39 1sk3A1 GLU 304 HG3 -0.04 -0.11 -0.00 -0.04 2.34 2.15 1sk3A1 GLY 305 H -0.17 0.27 -0.50 -0.55 8.43 7.48 1sk3A1 GLY 305 HA2 -0.13 0.12 0.24 -0.51 4.01 3.73 1sk3A1 GLY 305 HA3 -0.26 0.10 0.68 -0.51 4.01 4.02 1sk3A1 TYR 306 H -0.25 0.37 0.07 -0.55 8.29 7.94 1sk3A1 TYR 306 HA -0.08 0.11 0.55 -0.75 4.56 4.38 1sk3A1 TYR 306 HB2 -0.27 -0.00 0.08 -0.04 3.06 2.83 1sk3A1 TYR 306 HB3 0.08 -0.03 0.10 -0.04 2.98 3.09 1sk3A1 TYR 306 HD2 -0.66 0.05 -0.01 -0.04 7.15 6.49 1sk3A1 TYR 306 HE2 -0.55 -0.03 -0.04 -0.04 6.85 6.18 1sk3A1 LEU 307 H -0.01 0.25 -0.15 -0.55 8.37 7.92 1sk3A1 LEU 307 HA 0.07 0.36 0.90 -0.75 4.35 4.93 1sk3A1 LEU 307 HB2 -0.07 -0.11 -0.38 -0.04 1.64 1.03 1sk3A1 LEU 307 HB3 -0.12 0.10 -0.21 -0.04 1.64 1.37 1sk3A1 LEU 307 HG 0.02 -0.06 -0.27 -0.04 1.64 1.29 1sk3A1 LEU 307 HD13 -0.68 -0.02 -0.17 -0.04 0.93 0.02 1sk3A1 LEU 307 HD23 0.01 0.08 -0.19 -0.04 0.89 0.75 1sk3A1 THR 308 H 0.09 0.60 0.11 -0.55 8.28 8.53 1sk3A1 THR 308 HA 0.04 0.09 0.37 -0.75 4.39 4.15 1sk3A1 THR 308 HB 0.03 -0.08 0.01 -0.04 4.32 4.25 1sk3A1 THR 308 HG23 0.03 0.05 -0.15 -0.04 1.22 1.11 1sk3A1 PRO 309 HA 0.15 0.11 0.40 -0.51 4.44 4.59 1sk3A1 PRO 309 HB2 0.06 -0.01 0.02 -0.04 2.28 2.31 1sk3A1 PRO 309 HB3 0.04 0.06 0.14 -0.04 2.02 2.22 1sk3A1 PRO 309 HG2 0.03 -0.02 0.03 -0.04 2.03 2.03 1sk3A1 PRO 309 HG3 0.02 0.02 0.07 -0.04 2.03 2.10 1sk3A1 PRO 309 HD2 0.03 0.04 0.22 -0.04 3.68 3.93 1sk3A1 PRO 309 HD3 0.02 0.20 0.22 -0.04 3.65 4.05 1sk3A1 ASN 310 H 0.07 0.02 -0.60 -0.55 8.53 7.47 1sk3A1 ASN 310 HA -0.07 0.22 0.90 -0.75 4.76 5.05 1sk3A1 ASN 310 HB2 -0.16 0.01 0.15 -0.04 2.88 2.84 1sk3A1 ASN 310 HB3 -0.05 -0.06 -0.07 -0.04 2.79 2.58 1sk3A1 ASN 310 HD21 -0.05 -0.03 -0.02 -0.04 7.03 6.89 1sk3A1 ASN 310 HD22 -0.07 -0.02 0.01 -0.04 7.74 7.62 1sk3A1 TYR 311 H 0.30 0.50 -0.27 -0.55 8.29 8.28 1sk3A1 TYR 311 HA -0.10 0.17 0.43 -0.75 4.56 4.31 1sk3A1 TYR 311 HB2 0.04 -0.07 -0.26 -0.04 3.06 2.72 1sk3A1 TYR 311 HB3 0.05 0.14 -0.01 -0.04 2.98 3.12 1sk3A1 TYR 311 HD2 0.11 0.12 -0.38 -0.04 7.15 6.96 1sk3A1 TYR 311 HE2 -0.00 -0.03 -0.21 -0.04 6.85 6.57 1sk3A1 LEU 312 H 0.04 0.37 0.37 -0.55 8.37 8.60 1sk3A1 LEU 312 HA -0.12 0.30 1.01 -0.75 4.35 4.78 1sk3A1 LEU 312 HB2 -0.08 -0.03 0.17 -0.04 1.64 1.66 1sk3A1 LEU 312 HB3 0.10 -0.03 -0.01 -0.04 1.64 1.66 1sk3A1 LEU 312 HG -0.15 0.13 -0.09 -0.04 1.64 1.49 1sk3A1 LEU 312 HD13 0.01 -0.03 -0.00 -0.04 0.93 0.86 1sk3A1 LEU 312 HD23 -0.11 0.04 0.03 -0.04 0.89 0.82 1sk3A1 LEU 313 H 0.07 0.65 0.15 -0.55 8.37 8.69 1sk3A1 LEU 313 HA 0.26 0.11 0.77 -0.75 4.35 4.74 1sk3A1 LEU 313 HB2 0.45 0.01 -0.09 -0.04 1.64 1.96 1sk3A1 LEU 313 HB3 0.27 0.05 -0.22 -0.04 1.64 1.70 1sk3A1 LEU 313 HG 0.29 -0.04 -0.15 -0.04 1.64 1.69 1sk3A1 LEU 313 HD13 0.35 -0.02 -0.10 -0.04 0.93 1.12 1sk3A1 LEU 313 HD23 0.42 -0.00 -0.17 -0.04 0.89 1.09 1sk3A1 MET 314 H 0.12 0.51 0.36 -0.55 8.47 8.91 1sk3A1 MET 314 HA -0.17 0.04 0.44 -0.75 4.52 4.07 1sk3A1 MET 314 HB2 -0.08 -0.05 0.13 -0.04 2.15 2.11 1sk3A1 MET 314 HB3 -0.19 0.18 0.09 -0.04 2.03 2.06 1sk3A1 MET 314 HG2 0.03 0.06 -0.23 -0.04 2.63 2.45 1sk3A1 MET 314 HG3 -0.08 -0.06 -0.18 -0.04 2.56 2.20 1sk3A1 MET 314 HE3 0.19 0.04 -0.15 -0.04 2.10 2.14 1sk3A1 GLY 315 H 0.18 0.17 0.16 -0.55 8.43 8.40 1sk3A1 GLY 315 HA2 0.11 0.13 0.75 -0.51 4.01 4.49 1sk3A1 GLY 315 HA3 0.31 0.02 0.40 -0.51 4.01 4.24 1sk3A1 HIS 316 H 0.19 0.41 0.27 -0.55 8.41 8.73 1sk3A1 HIS 316 HA 0.04 0.04 0.35 -0.75 4.63 4.31 1sk3A1 HIS 316 HB2 0.08 0.09 0.08 -0.04 3.26 3.46 1sk3A1 HIS 316 HB3 0.07 0.09 -0.10 -0.04 3.20 3.21 1sk3A1 HIS 316 HD2 0.09 -0.05 -0.01 -0.04 6.97 6.97 1sk3A1 HIS 316 HE1 0.26 0.03 -0.04 -0.04 7.75 7.96 1sk3A1 SER 317 H 0.12 0.35 0.16 -0.55 8.46 8.54 1sk3A1 SER 317 HA -0.02 0.18 0.59 -0.75 4.49 4.50 1sk3A1 SER 317 HB2 -0.06 -0.03 0.28 -0.04 3.95 4.10 1sk3A1 SER 317 HB3 -0.04 0.11 0.39 -0.04 3.93 4.35 1sk3A1 ASP 318 H 0.09 0.31 -0.84 -0.55 8.40 7.42 1sk3A1 ASP 318 HA 0.04 0.13 0.71 -0.75 4.63 4.76 1sk3A1 ASP 318 HB2 0.07 0.22 0.12 -0.04 2.71 3.07 1sk3A1 ASP 318 HB3 0.01 0.05 0.03 -0.04 2.70 2.75 1sk3A1 VAL 319 H 0.01 0.28 0.00 -0.55 8.24 7.99 1sk3A1 VAL 319 HA -0.02 0.20 0.89 -0.75 4.13 4.44 1sk3A1 VAL 319 HB -0.05 -0.04 0.11 -0.04 2.12 2.09 1sk3A1 VAL 319 HG13 -0.21 -0.02 -0.12 -0.04 0.97 0.59 1sk3A1 VAL 319 HG23 -0.33 0.02 -0.12 -0.04 0.95 0.48 1sk3A1 VAL 320 H 0.02 0.33 0.23 -0.55 8.24 8.26 1sk3A1 VAL 320 HA 0.04 0.23 0.89 -0.75 4.13 4.54 1sk3A1 VAL 320 HB 0.02 -0.05 0.08 -0.04 2.12 2.13 1sk3A1 VAL 320 HG13 0.15 -0.03 -0.07 -0.04 0.97 0.98 1sk3A1 VAL 320 HG23 -0.07 0.02 -0.16 -0.04 0.95 0.70 1sk3A1 ASN 321 H -0.00 0.14 0.07 -0.55 8.53 8.19 1sk3A1 ASN 321 HA -0.02 0.17 0.61 -0.75 4.76 4.76 1sk3A1 ASN 321 HB2 -0.01 0.04 0.07 -0.04 2.88 2.94 1sk3A1 ASN 321 HB3 -0.01 -0.02 0.22 -0.04 2.79 2.94 1sk3A1 ASN 321 HD21 -0.01 -0.01 -0.01 -0.04 7.03 6.96 1sk3A1 ASN 321 HD22 -0.01 -0.01 0.06 -0.04 7.74 7.75 1sk3A1 ILE 322 H -0.05 0.43 0.20 -0.55 8.25 8.27 1sk3A1 ILE 322 HA -0.02 0.17 0.83 -0.75 4.18 4.41 1sk3A1 ILE 322 HB -0.13 0.06 -0.32 -0.04 1.89 1.46 1sk3A1 ILE 322 HG12 0.02 -0.04 -0.52 -0.04 1.49 0.90 1sk3A1 ILE 322 HG13 0.01 -0.02 0.02 -0.04 1.21 1.18 1sk3A1 ILE 322 HG23 -0.37 0.02 -0.27 -0.04 0.93 0.27 1sk3A1 ILE 322 HD13 -0.05 0.01 -0.11 -0.04 0.88 0.69 1sk3A1 LEU 323 H 0.03 0.21 0.08 -0.55 8.37 8.14 1sk3A1 LEU 323 HA -0.02 0.09 0.60 -0.75 4.35 4.27 1sk3A1 LEU 323 HB2 0.04 0.04 0.16 -0.04 1.64 1.84 1sk3A1 LEU 323 HB3 0.10 0.02 0.27 -0.04 1.64 1.98 1sk3A1 LEU 323 HG 0.07 0.01 0.06 -0.04 1.64 1.73 1sk3A1 LEU 323 HD13 -0.04 -0.02 -0.04 -0.04 0.93 0.79 1sk3A1 LEU 323 HD23 -0.00 0.02 0.02 -0.04 0.89 0.88 1sk3A1 SER 324 H -0.03 0.56 0.17 -0.55 8.46 8.61 1sk3A1 SER 324 HA -0.23 -0.01 0.51 -0.75 4.49 4.00 1sk3A1 SER 324 HB2 0.29 0.24 -0.26 -0.04 3.95 4.19 1sk3A1 SER 324 HB3 0.16 0.01 -0.19 -0.04 3.93 3.87 1sk3A1 PRO 325 HA -0.38 0.00 0.37 -0.51 4.44 3.93 1sk3A1 PRO 325 HB2 -0.11 0.04 -0.06 -0.04 2.28 2.11 1sk3A1 PRO 325 HB3 0.02 0.01 -0.23 -0.04 2.02 1.78 1sk3A1 PRO 325 HG2 -0.07 0.10 -0.16 -0.04 2.03 1.86 1sk3A1 PRO 325 HG3 -0.05 0.10 -0.03 -0.04 2.03 2.01 1sk3A1 PRO 325 HD2 0.15 0.13 0.27 -0.04 3.68 4.20 1sk3A1 PRO 325 HD3 0.14 -0.11 0.47 -0.04 3.65 4.11 1sk3A1 GLY 326 H -0.26 0.07 -0.21 -0.55 8.43 7.48 1sk3A1 GLY 326 HA2 -0.27 -0.03 0.26 -0.51 4.01 3.47 1sk3A1 GLY 326 HA3 -0.34 0.28 0.33 -0.51 4.01 3.76 1sk3A1 GLN 327 H -0.12 0.14 0.22 -0.55 8.47 8.16 1sk3A1 GLN 327 HA -0.07 0.03 0.35 -0.75 4.36 3.91 1sk3A1 GLN 327 HB2 -0.05 0.35 0.32 -0.04 2.15 2.72 1sk3A1 GLN 327 HB3 -0.04 0.04 -0.01 -0.04 2.02 1.97 1sk3A1 GLN 327 HG2 -0.08 -0.07 0.12 -0.04 2.40 2.33 1sk3A1 GLN 327 HG3 -0.05 0.04 0.07 -0.04 2.39 2.41 1sk3A1 GLN 327 HE21 -0.17 0.04 -0.01 -0.04 6.97 6.80 1sk3A1 GLN 327 HE22 -0.12 -0.02 0.02 -0.04 7.69 7.53 1sk3A1 ALA 328 H -0.05 0.29 -0.29 -0.55 8.40 7.81 1sk3A1 ALA 328 HA -0.05 0.06 0.21 -0.75 4.34 3.80 1sk3A1 ALA 328 HB3 -0.01 0.08 -0.57 -0.04 1.41 0.86 1sk3A1 LEU 329 H -0.10 0.34 -0.25 -0.55 8.37 7.82 1sk3A1 LEU 329 HA -0.37 -0.02 0.33 -0.75 4.35 3.54 1sk3A1 LEU 329 HB2 -0.20 0.03 0.12 -0.04 1.64 1.55 1sk3A1 LEU 329 HB3 -0.24 0.05 -0.11 -0.04 1.64 1.30 1sk3A1 LEU 329 HG -0.92 -0.05 0.03 -0.04 1.64 0.66 1sk3A1 LEU 329 HD13 -0.42 -0.03 -0.04 -0.04 0.93 0.40 1sk3A1 LEU 329 HD23 -0.71 -0.02 -0.08 -0.04 0.89 0.03 1sk3A1 TYR 330 H -0.05 0.81 -0.24 -0.55 8.29 8.26 1sk3A1 TYR 330 HA -0.26 -0.07 0.33 -0.75 4.56 3.80 1sk3A1 TYR 330 HB2 -0.14 -0.06 -0.04 -0.04 3.06 2.77 1sk3A1 TYR 330 HB3 -0.14 0.11 0.11 -0.04 2.98 3.03 1sk3A1 TYR 330 HD2 -0.07 -0.02 -0.11 -0.04 7.15 6.91 1sk3A1 TYR 330 HE2 0.07 -0.03 -0.03 -0.04 6.85 6.82 1sk3A1 ASN 331 H -0.03 0.84 -0.04 -0.55 8.53 8.75 1sk3A1 ASN 331 HA -0.12 -0.00 0.35 -0.75 4.76 4.23 1sk3A1 ASN 331 HB2 -0.09 0.13 0.06 -0.04 2.88 2.95 1sk3A1 ASN 331 HB3 -0.07 -0.05 0.01 -0.04 2.79 2.64 1sk3A1 ASN 331 HD21 -0.01 -0.09 -0.12 -0.04 7.03 6.77 1sk3A1 ASN 331 HD22 -0.03 -0.01 -0.14 -0.04 7.74 7.52 1sk3A1 ILE 332 H -0.31 0.39 -0.36 -0.55 8.25 7.43 1sk3A1 ILE 332 HA -0.23 0.07 0.49 -0.75 4.18 3.75 1sk3A1 ILE 332 HB -0.46 0.09 0.16 -0.04 1.89 1.65 1sk3A1 ILE 332 HG12 -0.18 0.17 -0.00 -0.04 1.49 1.43 1sk3A1 ILE 332 HG13 -0.19 -0.08 -0.05 -0.04 1.21 0.86 1sk3A1 ILE 332 HG23 -0.16 -0.02 -0.15 -0.04 0.93 0.56 1sk3A1 ILE 332 HD13 -0.06 -0.01 -0.05 -0.04 0.88 0.71 1sk3A1 ILE 333 H -0.77 0.51 0.07 -0.55 8.25 7.51 1sk3A1 ILE 333 HA -2.18 0.01 0.38 -0.75 4.18 1.64 1sk3A1 ILE 333 HB -0.70 -0.01 -0.03 -0.04 1.89 1.11 1sk3A1 ILE 333 HG12 -0.63 0.12 0.15 -0.04 1.49 1.09 1sk3A1 ILE 333 HG13 -0.87 0.13 -0.04 -0.04 1.21 0.39 1sk3A1 ILE 333 HG23 -1.21 0.02 0.01 -0.04 0.93 -0.30 1sk3A1 ILE 333 HD13 -0.23 -0.05 -0.10 -0.04 0.88 0.45 1sk3A1 SER 334 H -0.90 0.61 -0.22 -0.55 8.46 7.40 1sk3A1 SER 334 HA -3.32 -0.01 0.25 -0.75 4.49 0.65 1sk3A1 SER 334 HB2 -0.57 -0.05 0.01 -0.04 3.95 3.30 1sk3A1 SER 334 HB3 -1.04 -0.04 0.02 -0.04 3.93 2.83 1sk3A1 THR 335 H -0.52 0.25 -0.92 -0.55 8.28 6.55 1sk3A1 THR 335 HA -0.05 0.01 0.48 -0.75 4.39 4.07 1sk3A1 THR 335 HB -0.12 0.57 0.22 -0.04 4.32 4.94 1sk3A1 THR 335 HG23 0.15 -0.06 -0.17 -0.04 1.22 1.11 1sk3A1 TRP 336 H -0.14 0.29 -0.05 -0.55 7.97 7.52 1sk3A1 TRP 336 HA -0.03 -0.00 0.41 -0.75 4.62 4.24 1sk3A1 TRP 336 HB2 -0.01 0.09 0.07 -0.04 3.23 3.34 1sk3A1 TRP 336 HB3 0.02 0.00 0.08 -0.04 3.23 3.28 1sk3A1 TRP 336 HD1 -0.07 -0.01 -0.16 -0.04 7.22 6.94 1sk3A1 TRP 336 HE1 -0.07 -0.05 -0.12 -0.04 10.20 9.92 1sk3A1 TRP 336 HE3 0.04 0.07 -0.06 -0.04 7.59 7.60 1sk3A1 TRP 336 HZ2 -0.03 -0.07 -0.08 -0.04 7.44 7.22 1sk3A1 TRP 336 HZ3 0.09 -0.03 -0.11 -0.04 7.13 7.04 1sk3A1 TRP 336 HH2 0.20 -0.07 -0.03 -0.04 7.19 7.25 1sk3A1 PRO 337 HA 0.12 0.08 0.51 -0.51 4.44 4.63 1sk3A1 PRO 337 HB2 -0.03 0.06 0.01 -0.04 2.28 2.27 1sk3A1 PRO 337 HB3 0.03 0.01 0.12 -0.04 2.02 2.15 1sk3A1 PRO 337 HG2 0.02 0.03 0.02 -0.04 2.03 2.06 1sk3A1 PRO 337 HG3 -0.04 0.02 0.05 -0.04 2.03 2.02 1sk3A1 PRO 337 HD2 0.04 0.02 0.20 -0.04 3.68 3.90 1sk3A1 PRO 337 HD3 0.05 0.13 0.16 -0.04 3.65 3.95 1sk3A1 HIS 338 H 0.19 0.11 0.16 -0.55 8.41 8.33 1sk3A1 HIS 338 HA -0.12 0.03 0.33 -0.75 4.63 4.12 1sk3A1 HIS 338 HB2 -0.28 0.09 -0.27 -0.04 3.26 2.77 1sk3A1 HIS 338 HB3 -0.50 0.04 0.17 -0.04 3.20 2.88 1sk3A1 HIS 338 HD2 -1.52 0.10 -0.17 -0.04 6.97 5.33 1sk3A1 HIS 338 HE1 -0.08 -0.06 0.04 -0.04 7.75 7.61 1sk3A1 PHE 339 H 0.16 0.17 -0.67 -0.55 8.34 7.45 1sk3A1 PHE 339 HA -0.02 0.00 0.39 -0.75 4.62 4.24 1sk3A1 PHE 339 HB2 -0.07 0.17 -0.11 -0.04 3.15 3.09 1sk3A1 PHE 339 HB3 -0.35 0.02 -0.02 -0.04 3.06 2.67 1sk3A1 PHE 339 HD2 -0.39 -0.05 -0.33 -0.04 7.28 6.48 1sk3A1 PHE 339 HE2 -0.12 -0.15 -0.15 -0.04 7.38 6.93 1sk3A1 PHE 339 HZ -0.28 -0.10 -0.04 -0.04 7.32 6.87 1sk3A1 LYS 340 H -0.76 0.67 0.29 -0.55 8.42 8.06 1sk3A1 LYS 340 HA -0.21 0.03 0.45 -0.75 4.32 3.84 1sk3A1 LYS 340 HB2 -0.30 0.21 0.24 -0.04 1.87 1.99 1sk3A1 LYS 340 HB3 -0.35 -0.11 0.28 -0.04 1.79 1.57 1sk3A1 LYS 340 HG2 -0.07 0.01 0.04 -0.04 1.46 1.39 1sk3A1 LYS 340 HG3 -0.03 -0.05 0.02 -0.04 1.46 1.35 1sk3A1 LYS 340 HD2 -0.05 -0.07 -0.01 -0.04 1.69 1.52 1sk3A1 LYS 340 HD3 -0.06 0.24 -0.12 -0.04 1.68 1.70 1sk3A1 LYS 340 HE2 0.03 -0.04 -0.01 -0.04 2.99 2.93 1sk3A1 LYS 340 HE3 0.01 -0.04 -0.02 -0.04 2.99 2.90 1sk3A1 HIS 341 H -0.04 0.29 0.16 -0.55 8.41 8.27 1sk3A1 HIS 341 HA 0.20 0.09 0.23 -0.75 4.63 4.40 1sk3A1 HIS 341 HB2 0.06 0.00 0.11 -0.04 3.26 3.40 1sk3A1 HIS 341 HB3 0.08 -0.05 0.07 -0.04 3.20 3.26 1sk3A1 HIS 341 HD2 0.09 -0.06 0.03 -0.04 6.97 6.99 1sk3A1 HIS 341 HE1 -0.01 0.09 -0.00 -0.04 7.75 7.79