============================================================================= 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 9 1.040 56.007 17.075 -0.270 -99.200 -91.000 TRP6 9 1.020 56.598 16.177 1.842 -99.200 -91.000 HIS 15 0.900 51.786 1.068 8.319 -99.200 -91.000 TYR 25 0.840 36.441 20.871 16.131 -99.200 -91.000 HIS 30 0.900 52.372 31.917 12.250 -99.200 -91.000 PHE 52 1.000 62.647 20.746 14.182 -99.200 -91.000 HIS 53 0.900 56.526 19.018 12.108 -99.200 -91.000 PHE 59 1.000 55.268 16.303 16.076 -99.200 -91.000 TYR 64 0.840 52.300 21.855 10.211 -99.200 -91.000 HIS 65 0.900 45.249 16.472 8.941 -99.200 -91.000 PHE 66 1.000 45.766 18.294 2.254 -99.200 -91.000 TYR 75 0.840 53.933 23.008 -2.075 -99.200 -91.000 TRP 80 1.040 42.282 15.038 1.054 -99.200 -91.000 TRP6 80 1.020 41.421 17.140 1.715 -99.200 -91.000 HIS 81 0.900 42.141 9.504 2.429 -99.200 -91.000 HIS 86 0.900 46.632 19.634 13.349 -99.200 -91.000 TYR 88 0.840 47.836 14.812 22.963 -99.200 -91.000 PHE 90 1.000 41.054 20.052 20.121 -99.200 -91.000 PHE 99 1.000 47.423 30.197 4.982 -99.200 -91.000 TYR 102 0.840 56.830 35.528 12.684 -99.200 -91.000 PHE 103 1.000 52.488 33.924 6.241 -99.200 -91.000 TYR 127 0.840 38.769 14.023 0.754 -99.200 -91.000 TYR 132 0.840 34.213 24.406 7.286 -99.200 -91.000 HIS 137 0.900 48.605 25.457 16.128 -99.200 -91.000 TYR 151 0.840 45.413 35.973 27.001 -99.200 -91.000 TRP 157 1.040 48.034 38.683 37.234 -99.200 -91.000 TRP6 157 1.020 48.703 36.439 37.562 -99.200 -91.000 HIS 159 0.900 57.628 42.360 35.184 -99.200 -91.000 PHE 160 1.000 49.255 39.332 29.191 -99.200 -91.000 HIS 162 0.900 53.271 45.630 30.846 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1sk4A1 PRO 179 HA -0.01 -0.10 0.17 -0.51 4.44 3.99 1sk4A1 PRO 179 HB2 -0.04 -0.04 -0.15 -0.04 2.28 2.01 1sk4A1 PRO 179 HB3 -0.03 -0.01 0.01 -0.04 2.02 1.96 1sk4A1 PRO 179 HG2 -0.06 -0.06 -0.08 -0.04 2.03 1.79 1sk4A1 PRO 179 HG3 -0.06 0.08 -0.06 -0.04 2.03 1.95 1sk4A1 PRO 179 HD2 0.01 0.09 -0.13 -0.04 3.68 3.61 1sk4A1 PRO 179 HD3 -0.01 -0.02 -0.25 -0.04 3.65 3.33 1sk4A1 ASN 180 H -0.01 0.10 0.05 -0.55 8.53 8.13 1sk4A1 ASN 180 HA 0.02 0.08 0.53 -0.75 4.76 4.63 1sk4A1 ASN 180 HB2 -0.00 0.03 0.01 -0.04 2.88 2.88 1sk4A1 ASN 180 HB3 0.00 0.02 0.09 -0.04 2.79 2.87 1sk4A1 ASN 180 HD21 -0.01 -0.01 0.03 -0.04 7.03 7.00 1sk4A1 ASN 180 HD22 -0.00 0.02 0.02 -0.04 7.74 7.74 1sk4A1 ILE 181 H 0.03 0.19 0.23 -0.55 8.25 8.16 1sk4A1 ILE 181 HA -0.05 0.13 0.50 -0.75 4.18 4.01 1sk4A1 ILE 181 HB 0.10 -0.04 0.09 -0.04 1.89 1.99 1sk4A1 ILE 181 HG12 -0.10 -0.03 -0.10 -0.04 1.49 1.22 1sk4A1 ILE 181 HG13 0.02 0.26 0.07 -0.04 1.21 1.52 1sk4A1 ILE 181 HG23 0.15 -0.03 -0.32 -0.04 0.93 0.69 1sk4A1 ILE 181 HD13 0.06 -0.01 -0.02 -0.04 0.88 0.87 1sk4A1 ILE 182 H -0.14 0.67 0.37 -0.55 8.25 8.60 1sk4A1 ILE 182 HA -0.01 0.05 0.65 -0.75 4.18 4.11 1sk4A1 ILE 182 HB -0.50 -0.03 0.20 -0.04 1.89 1.52 1sk4A1 ILE 182 HG12 -0.14 0.01 -0.00 -0.04 1.49 1.32 1sk4A1 ILE 182 HG13 -0.27 0.13 0.08 -0.04 1.21 1.10 1sk4A1 ILE 182 HG23 0.14 0.01 -0.09 -0.04 0.93 0.95 1sk4A1 ILE 182 HD13 -0.69 -0.03 -0.08 -0.04 0.88 0.03 1sk4A1 LYS 183 H 0.05 0.17 0.20 -0.55 8.42 8.29 1sk4A1 LYS 183 HA 0.11 0.12 0.45 -0.75 4.32 4.24 1sk4A1 LYS 183 HB2 0.00 -0.06 0.10 -0.04 1.87 1.87 1sk4A1 LYS 183 HB3 -0.01 -0.04 0.14 -0.04 1.79 1.84 1sk4A1 LYS 183 HG2 0.05 0.16 0.11 -0.04 1.46 1.74 1sk4A1 LYS 183 HG3 0.04 0.03 0.06 -0.04 1.46 1.55 1sk4A1 LYS 183 HD2 0.09 -0.04 -0.07 -0.04 1.69 1.63 1sk4A1 LYS 183 HD3 0.10 0.07 -0.01 -0.04 1.68 1.80 1sk4A1 LYS 183 HE2 0.06 0.03 0.03 -0.04 2.99 3.07 1sk4A1 LYS 183 HE3 0.03 -0.08 0.05 -0.04 2.99 2.95 1sk4A1 ARG 184 H -0.07 0.20 0.14 -0.55 8.46 8.19 1sk4A1 ARG 184 HA -1.32 0.16 0.37 -0.75 4.34 2.80 1sk4A1 ARG 184 HB2 -0.26 -0.05 0.10 -0.04 1.90 1.64 1sk4A1 ARG 184 HB3 -0.65 0.02 -0.03 -0.04 1.80 1.11 1sk4A1 ARG 184 HG2 -0.12 0.13 0.02 -0.04 1.67 1.66 1sk4A1 ARG 184 HG3 0.02 -0.10 -0.01 -0.04 1.67 1.54 1sk4A1 ARG 184 HD2 -0.01 0.17 -0.05 -0.04 3.22 3.29 1sk4A1 ARG 184 HD3 -0.08 -0.10 -0.03 -0.04 3.22 2.97 1sk4A1 SER 185 H -0.19 0.07 -0.20 -0.55 8.46 7.59 1sk4A1 SER 185 HA -0.21 0.12 0.37 -0.75 4.49 4.01 1sk4A1 SER 185 HB2 -0.07 0.06 0.02 -0.04 3.95 3.93 1sk4A1 SER 185 HB3 -0.10 0.03 0.07 -0.04 3.93 3.90 1sk4A1 ALA 186 H -0.07 0.19 -0.37 -0.55 8.40 7.61 1sk4A1 ALA 186 HA 0.03 0.06 0.38 -0.75 4.34 4.06 1sk4A1 ALA 186 HB3 0.12 0.03 0.03 -0.04 1.41 1.55 1sk4A1 TRP 187 H -0.13 0.30 -0.23 -0.55 7.97 7.36 1sk4A1 TRP 187 HA 0.05 0.15 0.84 -0.75 4.62 4.91 1sk4A1 TRP 187 HB2 0.03 0.09 0.19 -0.04 3.23 3.50 1sk4A1 TRP 187 HB3 0.10 -0.13 0.04 -0.04 3.23 3.20 1sk4A1 TRP 187 HD1 0.16 -0.04 -0.16 -0.04 7.22 7.14 1sk4A1 TRP 187 HE1 0.06 0.16 -0.08 -0.04 10.20 10.31 1sk4A1 TRP 187 HE3 0.01 0.03 -0.16 -0.04 7.59 7.43 1sk4A1 TRP 187 HZ2 -0.01 0.30 0.11 -0.04 7.44 7.79 1sk4A1 TRP 187 HZ3 0.00 -0.03 -0.00 -0.04 7.13 7.06 1sk4A1 TRP 187 HH2 -0.01 -0.04 0.01 -0.04 7.19 7.11 1sk4A1 GLU 188 H -0.11 0.29 -0.59 -0.55 8.60 7.64 1sk4A1 GLU 188 HA -0.14 0.04 0.31 -0.75 4.29 3.74 1sk4A1 GLU 188 HB2 0.06 0.09 -0.03 -0.04 2.09 2.17 1sk4A1 GLU 188 HB3 -0.01 -0.04 0.12 -0.04 1.99 2.02 1sk4A1 GLU 188 HG2 -0.01 0.04 0.01 -0.04 2.34 2.34 1sk4A1 GLU 188 HG3 0.05 0.01 -0.27 -0.04 2.34 2.09 1sk4A1 ALA 189 H -0.75 0.33 -0.10 -0.55 8.40 7.33 1sk4A1 ALA 189 HA -0.27 0.05 0.39 -0.75 4.34 3.76 1sk4A1 ALA 189 HB3 -1.36 -0.02 -0.02 -0.04 1.41 -0.03 1sk4A1 ARG 190 H 0.00 0.08 0.14 -0.55 8.46 8.13 1sk4A1 ARG 190 HA -0.03 0.06 0.54 -0.75 4.34 4.15 1sk4A1 ARG 190 HB2 0.04 -0.04 0.09 -0.04 1.90 1.95 1sk4A1 ARG 190 HB3 0.01 0.09 -0.00 -0.04 1.80 1.86 1sk4A1 ARG 190 HG2 0.02 0.01 0.03 -0.04 1.67 1.69 1sk4A1 ARG 190 HG3 0.05 0.02 0.05 -0.04 1.67 1.75 1sk4A1 ARG 190 HD2 0.05 -0.01 0.01 -0.04 3.22 3.23 1sk4A1 ARG 190 HD3 0.08 -0.04 -0.02 -0.04 3.22 3.19 1sk4A1 GLU 191 H -0.03 0.09 0.15 -0.55 8.60 8.25 1sk4A1 GLU 191 HA -0.05 0.02 0.44 -0.75 4.29 3.95 1sk4A1 GLU 191 HB2 -0.01 -0.03 0.11 -0.04 2.09 2.13 1sk4A1 GLU 191 HB3 -0.01 0.05 0.01 -0.04 1.99 2.01 1sk4A1 GLU 191 HG2 -0.05 -0.00 0.00 -0.04 2.34 2.25 1sk4A1 GLU 191 HG3 -0.05 0.02 0.07 -0.04 2.34 2.34 1sk4A1 THR 192 H -0.00 0.15 0.21 -0.55 8.28 8.09 1sk4A1 THR 192 HA 0.05 0.21 0.80 -0.75 4.39 4.69 1sk4A1 THR 192 HB 0.05 -0.03 0.06 -0.04 4.32 4.35 1sk4A1 THR 192 HG23 0.03 0.08 -0.22 -0.04 1.22 1.07 1sk4A1 HIS 193 H 0.11 0.26 -0.02 -0.55 8.41 8.20 1sk4A1 HIS 193 HA 0.01 0.13 0.74 -0.75 4.63 4.75 1sk4A1 HIS 193 HB2 0.00 -0.01 -0.19 -0.04 3.26 3.02 1sk4A1 HIS 193 HB3 0.01 0.00 0.18 -0.04 3.20 3.35 1sk4A1 HIS 193 HD2 0.00 -0.00 -0.01 -0.04 6.97 6.91 1sk4A1 HIS 193 HE1 0.01 -0.02 -0.05 -0.04 7.75 7.64 1sk4A1 CYS 194 H -0.06 0.15 -0.01 -0.55 8.50 8.04 1sk4A1 CYS 194 HA 0.04 0.22 0.93 -0.75 4.58 5.02 1sk4A1 CYS 194 HB2 -0.01 0.02 -0.03 -0.04 2.97 2.90 1sk4A1 CYS 194 HB3 0.00 0.07 0.05 -0.04 2.97 3.05 1sk4A1 PRO 195 HA 0.01 0.00 0.45 -0.51 4.44 4.39 1sk4A1 PRO 195 HB2 0.00 -0.00 0.04 -0.04 2.28 2.28 1sk4A1 PRO 195 HB3 0.01 0.03 0.11 -0.04 2.02 2.13 1sk4A1 PRO 195 HG2 0.01 0.03 0.08 -0.04 2.03 2.11 1sk4A1 PRO 195 HG3 0.03 0.05 0.10 -0.04 2.03 2.16 1sk4A1 PRO 195 HD2 0.00 0.11 0.17 -0.04 3.68 3.92 1sk4A1 PRO 195 HD3 0.03 0.15 0.25 -0.04 3.65 4.04 1sk4A1 LYS 196 H 0.02 0.05 0.21 -0.55 8.42 8.14 1sk4A1 LYS 196 HA 0.04 0.24 0.80 -0.75 4.32 4.64 1sk4A1 LYS 196 HB2 0.06 0.13 0.14 -0.04 1.87 2.16 1sk4A1 LYS 196 HB3 0.02 -0.02 0.16 -0.04 1.79 1.91 1sk4A1 LYS 196 HG2 0.03 -0.10 0.13 -0.04 1.46 1.48 1sk4A1 LYS 196 HG3 0.03 0.05 -0.02 -0.04 1.46 1.48 1sk4A1 LYS 196 HD2 0.02 -0.02 0.04 -0.04 1.69 1.68 1sk4A1 LYS 196 HD3 0.02 0.02 0.05 -0.04 1.68 1.72 1sk4A1 LYS 196 HE2 0.02 0.00 0.03 -0.04 2.99 3.00 1sk4A1 LYS 196 HE3 -0.00 0.07 0.10 -0.04 2.99 3.12 1sk4A1 MET 197 H 0.10 0.66 0.02 -0.55 8.47 8.70 1sk4A1 MET 197 HA 0.08 0.02 0.47 -0.75 4.52 4.33 1sk4A1 MET 197 HB2 0.15 -0.03 -0.72 -0.04 2.15 1.50 1sk4A1 MET 197 HB3 0.11 -0.01 -0.13 -0.04 2.03 1.96 1sk4A1 MET 197 HG2 0.04 0.13 -0.15 -0.04 2.63 2.62 1sk4A1 MET 197 HG3 0.07 0.05 -0.41 -0.04 2.56 2.23 1sk4A1 MET 197 HE3 0.01 0.00 -0.42 -0.04 2.10 1.65 1sk4A1 ASN 198 H 0.05 0.26 0.14 -0.55 8.53 8.43 1sk4A1 ASN 198 HA 0.04 0.06 0.66 -0.75 4.76 4.77 1sk4A1 ASN 198 HB2 0.02 -0.10 0.10 -0.04 2.88 2.86 1sk4A1 ASN 198 HB3 0.02 0.33 0.31 -0.04 2.79 3.41 1sk4A1 ASN 198 HD21 -0.00 -0.03 -0.04 -0.04 7.03 6.92 1sk4A1 ASN 198 HD22 -0.01 -0.07 -0.01 -0.04 7.74 7.61 1sk4A1 LEU 199 H 0.07 0.18 0.10 -0.55 8.37 8.16 1sk4A1 LEU 199 HA 0.05 0.11 0.64 -0.75 4.35 4.40 1sk4A1 LEU 199 HB2 0.11 -0.04 0.04 -0.04 1.64 1.72 1sk4A1 LEU 199 HB3 0.10 0.08 0.05 -0.04 1.64 1.84 1sk4A1 LEU 199 HG 0.11 -0.00 -0.29 -0.04 1.64 1.41 1sk4A1 LEU 199 HD13 0.17 -0.02 -0.14 -0.04 0.93 0.89 1sk4A1 LEU 199 HD23 0.09 0.09 -0.07 -0.04 0.89 0.97 1sk4A1 PRO 200 HA 0.05 0.09 0.35 -0.51 4.44 4.43 1sk4A1 PRO 200 HB2 0.01 -0.05 -0.40 -0.04 2.28 1.80 1sk4A1 PRO 200 HB3 -0.01 0.32 -0.20 -0.04 2.02 2.09 1sk4A1 PRO 200 HG2 0.01 -0.03 -0.04 -0.04 2.03 1.93 1sk4A1 PRO 200 HG3 -0.00 -0.03 -0.03 -0.04 2.03 1.93 1sk4A1 PRO 200 HD2 0.01 0.05 0.37 -0.04 3.68 4.06 1sk4A1 PRO 200 HD3 -0.00 0.09 0.13 -0.04 3.65 3.83 1sk4A1 ALA 201 H 0.06 0.73 0.35 -0.55 8.40 8.99 1sk4A1 ALA 201 HA 0.02 0.16 0.60 -0.75 4.34 4.37 1sk4A1 ALA 201 HB3 0.04 -0.02 0.06 -0.04 1.41 1.45 1sk4A1 LYS 202 H -0.05 0.51 0.43 -0.55 8.42 8.75 1sk4A1 LYS 202 HA 0.06 0.11 1.00 -0.75 4.32 4.74 1sk4A1 LYS 202 HB2 -0.33 0.01 0.14 -0.04 1.87 1.65 1sk4A1 LYS 202 HB3 -0.11 -0.05 0.11 -0.04 1.79 1.71 1sk4A1 LYS 202 HG2 -0.01 -0.01 -0.06 -0.04 1.46 1.33 1sk4A1 LYS 202 HG3 -0.05 0.14 -0.09 -0.04 1.46 1.41 1sk4A1 LYS 202 HD2 -0.12 -0.02 0.01 -0.04 1.69 1.52 1sk4A1 LYS 202 HD3 -0.05 -0.04 0.00 -0.04 1.68 1.56 1sk4A1 LYS 202 HE2 -0.01 -0.01 -0.03 -0.04 2.99 2.90 1sk4A1 LYS 202 HE3 -0.03 0.07 -0.03 -0.04 2.99 2.96 1sk4A1 TYR 203 H 0.11 0.34 0.38 -0.55 8.29 8.57 1sk4A1 TYR 203 HA 0.14 0.25 1.11 -0.75 4.56 5.31 1sk4A1 TYR 203 HB2 0.11 -0.10 0.01 -0.04 3.06 3.03 1sk4A1 TYR 203 HB3 0.06 0.05 -0.04 -0.04 2.98 3.01 1sk4A1 TYR 203 HD2 0.11 0.07 -0.09 -0.04 7.15 7.20 1sk4A1 TYR 203 HE2 0.21 0.01 -0.04 -0.04 6.85 6.99 1sk4A1 VAL 204 H 0.21 0.70 0.34 -0.55 8.24 8.94 1sk4A1 VAL 204 HA 0.08 0.20 0.93 -0.75 4.13 4.58 1sk4A1 VAL 204 HB 0.12 -0.04 0.11 -0.04 2.12 2.26 1sk4A1 VAL 204 HG13 0.01 -0.01 -0.17 -0.04 0.97 0.76 1sk4A1 VAL 204 HG23 -0.13 0.01 -0.18 -0.04 0.95 0.60 1sk4A1 ILE 205 H 0.02 0.68 0.17 -0.55 8.25 8.57 1sk4A1 ILE 205 HA -0.01 0.31 0.98 -0.75 4.18 4.70 1sk4A1 ILE 205 HB -0.01 -0.07 -0.05 -0.04 1.89 1.71 1sk4A1 ILE 205 HG12 -0.04 0.09 -0.23 -0.04 1.49 1.27 1sk4A1 ILE 205 HG13 0.11 -0.08 -0.44 -0.04 1.21 0.76 1sk4A1 ILE 205 HG23 0.01 0.01 -0.37 -0.04 0.93 0.54 1sk4A1 ILE 205 HD13 0.09 -0.00 -0.17 -0.04 0.88 0.75 1sk4A1 ILE 206 H -0.01 0.65 0.31 -0.55 8.25 8.65 1sk4A1 ILE 206 HA -0.00 0.22 0.82 -0.75 4.18 4.47 1sk4A1 ILE 206 HB 0.01 -0.08 0.15 -0.04 1.89 1.93 1sk4A1 ILE 206 HG12 0.03 0.08 -0.03 -0.04 1.49 1.53 1sk4A1 ILE 206 HG13 0.06 -0.01 -0.05 -0.04 1.21 1.17 1sk4A1 ILE 206 HG23 0.16 -0.00 -0.05 -0.04 0.93 0.99 1sk4A1 ILE 206 HD13 0.08 0.00 -0.11 -0.04 0.88 0.81 1sk4A1 ILE 207 H -0.01 0.62 0.47 -0.55 8.25 8.78 1sk4A1 ILE 207 HA -0.02 0.09 0.87 -0.75 4.18 4.36 1sk4A1 ILE 207 HB -0.28 -0.05 -0.15 -0.04 1.89 1.37 1sk4A1 ILE 207 HG12 -1.13 0.04 -0.17 -0.04 1.49 0.19 1sk4A1 ILE 207 HG13 -0.32 -0.02 -0.78 -0.04 1.21 0.04 1sk4A1 ILE 207 HG23 0.02 -0.01 -0.14 -0.04 0.93 0.76 1sk4A1 ILE 207 HD13 -0.21 -0.01 -0.19 -0.04 0.88 0.42 1sk4A1 HIS 208 H 0.32 0.29 0.23 -0.55 8.41 8.71 1sk4A1 HIS 208 HA 0.15 0.24 0.91 -0.75 4.63 5.17 1sk4A1 HIS 208 HB2 0.28 0.12 0.13 -0.04 3.26 3.75 1sk4A1 HIS 208 HB3 0.22 0.02 0.03 -0.04 3.20 3.43 1sk4A1 HIS 208 HD2 0.12 0.00 0.18 -0.04 6.97 7.22 1sk4A1 HIS 208 HE1 -0.38 0.01 -0.06 -0.04 7.75 7.29 1sk4A1 THR 209 H 0.09 0.50 0.29 -0.55 8.28 8.62 1sk4A1 THR 209 HA 0.11 0.10 0.48 -0.75 4.39 4.33 1sk4A1 THR 209 HB 0.03 0.04 0.09 -0.04 4.32 4.45 1sk4A1 THR 209 HG23 -0.04 0.04 -0.07 -0.04 1.22 1.12 1sk4A1 ALA 210 H -0.20 0.42 -0.08 -0.55 8.40 7.99 1sk4A1 ALA 210 HA -0.23 -0.07 0.28 -0.75 4.34 3.56 1sk4A1 ALA 210 HB3 -0.08 0.07 0.06 -0.04 1.41 1.41 1sk4A1 GLY 211 H -0.08 -0.06 -0.49 -0.55 8.43 7.25 1sk4A1 GLY 211 HA2 -0.14 0.24 0.79 -0.51 4.01 4.39 1sk4A1 GLY 211 HA3 -0.11 0.01 0.26 -0.51 4.01 3.67 1sk4A1 THR 212 H -0.10 0.12 0.09 -0.55 8.28 7.84 1sk4A1 THR 212 HA -0.10 0.06 0.42 -0.75 4.39 4.02 1sk4A1 THR 212 HB -0.08 0.01 0.12 -0.04 4.32 4.33 1sk4A1 THR 212 HG23 -0.08 0.00 -0.07 -0.04 1.22 1.03 1sk4A1 SER 213 H -0.05 0.09 0.14 -0.55 8.46 8.09 1sk4A1 SER 213 HA 0.00 0.23 0.53 -0.75 4.49 4.49 1sk4A1 SER 213 HB2 -0.04 -0.02 0.13 -0.04 3.95 3.98 1sk4A1 SER 213 HB3 0.02 -0.02 0.05 -0.04 3.93 3.94 1sk4A1 CYS 214 H 0.04 0.29 0.20 -0.55 8.50 8.48 1sk4A1 CYS 214 HA -0.01 0.13 0.57 -0.75 4.58 4.52 1sk4A1 CYS 214 HB2 -0.05 -0.09 -0.10 -0.04 2.97 2.69 1sk4A1 CYS 214 HB3 -0.07 0.24 -0.31 -0.04 2.97 2.79 1sk4A1 THR 215 H 0.01 0.16 0.13 -0.55 8.28 8.04 1sk4A1 THR 215 HA 0.05 0.13 0.74 -0.75 4.39 4.55 1sk4A1 THR 215 HB 0.03 0.11 0.11 -0.04 4.32 4.53 1sk4A1 THR 215 HG23 0.04 0.00 -0.16 -0.04 1.22 1.06 1sk4A1 VAL 216 H 0.02 0.08 0.12 -0.55 8.24 7.91 1sk4A1 VAL 216 HA 0.04 0.29 0.86 -0.75 4.13 4.56 1sk4A1 VAL 216 HB 0.03 0.03 0.09 -0.04 2.12 2.23 1sk4A1 VAL 216 HG13 0.02 0.04 -0.11 -0.04 0.97 0.89 1sk4A1 VAL 216 HG23 0.02 -0.08 0.05 -0.04 0.95 0.89 1sk4A1 SER 217 H 0.07 0.29 0.11 -0.55 8.46 8.39 1sk4A1 SER 217 HA 0.20 0.01 0.28 -0.75 4.49 4.22 1sk4A1 SER 217 HB2 0.10 0.07 0.11 -0.04 3.95 4.20 1sk4A1 SER 217 HB3 0.09 0.03 0.09 -0.04 3.93 4.10 1sk4A1 THR 218 H 0.06 0.13 -0.13 -0.55 8.28 7.79 1sk4A1 THR 218 HA 0.07 0.14 0.39 -0.75 4.39 4.24 1sk4A1 THR 218 HB 0.03 0.09 0.00 -0.04 4.32 4.40 1sk4A1 THR 218 HG23 0.04 0.02 0.04 -0.04 1.22 1.29 1sk4A1 ASP 219 H 0.01 0.14 -0.20 -0.55 8.40 7.81 1sk4A1 ASP 219 HA -0.02 0.13 0.48 -0.75 4.63 4.47 1sk4A1 ASP 219 HB2 -0.01 -0.07 0.19 -0.04 2.71 2.78 1sk4A1 ASP 219 HB3 -0.03 0.05 0.04 -0.04 2.70 2.72 1sk4A1 CYS 220 H -0.04 0.35 -0.13 -0.55 8.50 8.13 1sk4A1 CYS 220 HA -0.24 0.03 0.39 -0.75 4.58 4.01 1sk4A1 CYS 220 HB2 -0.18 0.13 0.05 -0.04 2.97 2.93 1sk4A1 CYS 220 HB3 -1.01 0.02 -0.08 -0.04 2.97 1.87 1sk4A1 GLN 221 H -0.04 0.57 -0.17 -0.55 8.47 8.29 1sk4A1 GLN 221 HA -0.09 0.01 0.37 -0.75 4.36 3.89 1sk4A1 GLN 221 HB2 0.10 0.12 0.12 -0.04 2.15 2.44 1sk4A1 GLN 221 HB3 0.23 0.05 0.03 -0.04 2.02 2.29 1sk4A1 GLN 221 HG2 0.40 -0.06 -0.09 -0.04 2.40 2.61 1sk4A1 GLN 221 HG3 0.23 0.22 0.03 -0.04 2.39 2.83 1sk4A1 GLN 221 HE21 0.12 0.01 -0.09 -0.04 6.97 6.98 1sk4A1 GLN 221 HE22 0.20 -0.09 -0.14 -0.04 7.69 7.62 1sk4A1 THR 222 H -0.03 0.34 -0.25 -0.55 8.28 7.79 1sk4A1 THR 222 HA 0.02 0.09 0.43 -0.75 4.39 4.18 1sk4A1 THR 222 HB -0.04 0.09 0.19 -0.04 4.32 4.52 1sk4A1 THR 222 HG23 -0.02 -0.01 -0.08 -0.04 1.22 1.07 1sk4A1 VAL 223 H -0.13 0.50 -0.10 -0.55 8.24 7.96 1sk4A1 VAL 223 HA -0.11 0.02 0.38 -0.75 4.13 3.67 1sk4A1 VAL 223 HB -0.20 0.04 0.11 -0.04 2.12 2.03 1sk4A1 VAL 223 HG13 -0.14 -0.01 -0.17 -0.04 0.97 0.62 1sk4A1 VAL 223 HG23 -0.09 0.05 -0.04 -0.04 0.95 0.82 1sk4A1 VAL 224 H -0.35 0.66 -0.10 -0.55 8.24 7.90 1sk4A1 VAL 224 HA -0.41 -0.04 0.37 -0.75 4.13 3.30 1sk4A1 VAL 224 HB -0.90 0.12 0.10 -0.04 2.12 1.40 1sk4A1 VAL 224 HG13 -1.73 0.00 -0.13 -0.04 0.97 -0.94 1sk4A1 VAL 224 HG23 -0.62 0.03 -0.04 -0.04 0.95 0.28 1sk4A1 ARG 225 H -0.16 0.59 -0.17 -0.55 8.46 8.17 1sk4A1 ARG 225 HA 0.31 -0.00 0.41 -0.75 4.34 4.30 1sk4A1 ARG 225 HB2 0.32 0.20 0.19 -0.04 1.90 2.57 1sk4A1 ARG 225 HB3 0.10 0.02 0.17 -0.04 1.80 2.05 1sk4A1 ARG 225 HG2 0.16 -0.13 -0.05 -0.04 1.67 1.60 1sk4A1 ARG 225 HG3 0.35 0.00 0.04 -0.04 1.67 2.02 1sk4A1 ARG 225 HD2 0.11 -0.07 0.02 -0.04 3.22 3.24 1sk4A1 ARG 225 HD3 0.18 0.28 0.06 -0.04 3.22 3.70 1sk4A1 ASN 226 H -0.05 0.57 -0.14 -0.55 8.53 8.36 1sk4A1 ASN 226 HA 0.02 0.02 0.46 -0.75 4.76 4.50 1sk4A1 ASN 226 HB2 -0.06 0.07 0.14 -0.04 2.88 2.98 1sk4A1 ASN 226 HB3 -0.03 -0.07 0.06 -0.04 2.79 2.71 1sk4A1 ASN 226 HD21 -0.02 -0.05 -0.04 -0.04 7.03 6.88 1sk4A1 ASN 226 HD22 -0.05 -0.07 -0.07 -0.04 7.74 7.52 1sk4A1 ILE 227 H -0.13 0.54 -0.19 -0.55 8.25 7.91 1sk4A1 ILE 227 HA -0.11 0.02 0.52 -0.75 4.18 3.86 1sk4A1 ILE 227 HB -0.21 0.14 0.18 -0.04 1.89 1.95 1sk4A1 ILE 227 HG12 -0.11 -0.03 0.03 -0.04 1.49 1.34 1sk4A1 ILE 227 HG13 -0.13 0.24 0.05 -0.04 1.21 1.33 1sk4A1 ILE 227 HG23 -0.38 -0.03 -0.08 -0.04 0.93 0.40 1sk4A1 ILE 227 HD13 -0.05 -0.04 -0.07 -0.04 0.88 0.68 1sk4A1 GLN 228 H -0.08 0.59 -0.10 -0.55 8.47 8.34 1sk4A1 GLN 228 HA 0.04 -0.08 0.38 -0.75 4.36 3.94 1sk4A1 GLN 228 HB2 0.25 0.01 0.14 -0.04 2.15 2.50 1sk4A1 GLN 228 HB3 0.27 0.20 0.20 -0.04 2.02 2.65 1sk4A1 GLN 228 HG2 0.15 0.02 -0.25 -0.04 2.40 2.29 1sk4A1 GLN 228 HG3 0.21 -0.18 0.04 -0.04 2.39 2.42 1sk4A1 GLN 228 HE21 0.03 0.17 0.07 -0.04 6.97 7.19 1sk4A1 GLN 228 HE22 0.16 -0.09 0.03 -0.04 7.69 7.76 1sk4A1 SER 229 H 0.08 0.52 -0.12 -0.55 8.46 8.38 1sk4A1 SER 229 HA 0.07 0.04 0.41 -0.75 4.49 4.25 1sk4A1 SER 229 HB2 0.07 0.07 0.16 -0.04 3.95 4.21 1sk4A1 SER 229 HB3 0.06 -0.04 0.02 -0.04 3.93 3.93 1sk4A1 PHE 230 H 0.15 0.54 -0.17 -0.55 8.34 8.30 1sk4A1 PHE 230 HA -0.02 -0.01 0.47 -0.75 4.62 4.31 1sk4A1 PHE 230 HB2 -0.04 0.05 0.15 -0.04 3.15 3.27 1sk4A1 PHE 230 HB3 -0.07 0.07 0.19 -0.04 3.06 3.21 1sk4A1 PHE 230 HD2 0.04 0.01 -0.03 -0.04 7.28 7.26 1sk4A1 PHE 230 HE2 0.00 0.01 -0.02 -0.04 7.38 7.33 1sk4A1 PHE 230 HZ -0.02 0.02 -0.03 -0.04 7.32 7.25 1sk4A1 HIS 231 H 0.11 0.66 -0.09 -0.55 8.41 8.54 1sk4A1 HIS 231 HA -0.43 -0.01 0.44 -0.75 4.63 3.88 1sk4A1 HIS 231 HB2 0.06 0.09 0.10 -0.04 3.26 3.48 1sk4A1 HIS 231 HB3 0.20 0.10 -0.03 -0.04 3.20 3.42 1sk4A1 HIS 231 HD2 0.15 -0.02 -0.04 -0.04 6.97 7.02 1sk4A1 HIS 231 HE1 -0.71 -0.05 0.02 -0.04 7.75 6.97 1sk4A1 MET 232 H 0.05 0.50 -0.27 -0.55 8.47 8.21 1sk4A1 MET 232 HA 0.02 0.30 0.43 -0.75 4.52 4.51 1sk4A1 MET 232 HB2 0.04 -0.04 0.11 -0.04 2.15 2.22 1sk4A1 MET 232 HB3 0.03 -0.00 -0.09 -0.04 2.03 1.93 1sk4A1 MET 232 HG2 0.09 0.18 -0.46 -0.04 2.63 2.40 1sk4A1 MET 232 HG3 0.12 -0.05 -0.23 -0.04 2.56 2.36 1sk4A1 MET 232 HE3 0.04 0.06 -0.06 -0.04 2.10 2.10 1sk4A1 ASP 233 H -0.04 0.62 0.10 -0.55 8.40 8.53 1sk4A1 ASP 233 HA -0.06 0.10 0.49 -0.75 4.63 4.41 1sk4A1 ASP 233 HB2 -0.04 0.03 0.13 -0.04 2.71 2.79 1sk4A1 ASP 233 HB3 -0.04 -0.05 0.03 -0.04 2.70 2.60 1sk4A1 THR 234 H -0.31 0.35 0.04 -0.55 8.28 7.80 1sk4A1 THR 234 HA -0.22 0.16 0.84 -0.75 4.39 4.42 1sk4A1 THR 234 HB -1.35 0.12 0.17 -0.04 4.32 3.22 1sk4A1 THR 234 HG23 -0.25 -0.02 -0.04 -0.04 1.22 0.87 1sk4A1 ARG 235 H -0.58 0.44 0.09 -0.55 8.46 7.85 1sk4A1 ARG 235 HA -0.44 0.07 0.64 -0.75 4.34 3.86 1sk4A1 ARG 235 HB2 -0.95 0.09 0.31 -0.04 1.90 1.30 1sk4A1 ARG 235 HB3 -1.71 -0.05 0.13 -0.04 1.80 0.12 1sk4A1 ARG 235 HG2 -0.71 -0.03 -0.07 -0.04 1.67 0.82 1sk4A1 ARG 235 HG3 -0.40 -0.08 -0.00 -0.04 1.67 1.15 1sk4A1 ARG 235 HD2 -0.40 0.04 0.08 -0.04 3.22 2.90 1sk4A1 ARG 235 HD3 -0.16 -0.01 -0.01 -0.04 3.22 2.99 1sk4A1 ASN 236 H -0.26 0.08 -0.52 -0.55 8.53 7.29 1sk4A1 ASN 236 HA -0.07 0.30 0.31 -0.75 4.76 4.55 1sk4A1 ASN 236 HB2 -0.06 0.15 0.04 -0.04 2.88 2.97 1sk4A1 ASN 236 HB3 -0.02 -0.10 0.17 -0.04 2.79 2.79 1sk4A1 ASN 236 HD21 -0.08 -0.04 -0.09 -0.04 7.03 6.78 1sk4A1 ASN 236 HD22 -0.08 -0.01 -0.19 -0.04 7.74 7.42 1sk4A1 PHE 237 H -0.16 0.60 -0.11 -0.55 8.34 8.12 1sk4A1 PHE 237 HA -0.05 0.03 0.49 -0.75 4.62 4.33 1sk4A1 PHE 237 HB2 -0.03 -0.01 -0.24 -0.04 3.15 2.83 1sk4A1 PHE 237 HB3 -0.06 -0.10 -0.00 -0.04 3.06 2.86 1sk4A1 PHE 237 HD2 -0.27 -0.03 -0.07 -0.04 7.28 6.88 1sk4A1 PHE 237 HE2 -0.42 -0.05 0.04 -0.04 7.38 6.91 1sk4A1 PHE 237 HZ -0.14 -0.06 0.02 -0.04 7.32 7.11 1sk4A1 CYS 238 H 0.09 0.08 0.10 -0.55 8.50 8.22 1sk4A1 CYS 238 HA 0.06 0.11 0.38 -0.75 4.58 4.39 1sk4A1 CYS 238 HB2 0.04 0.01 0.11 -0.04 2.97 3.08 1sk4A1 CYS 238 HB3 0.02 0.00 0.03 -0.04 2.97 2.98 1sk4A1 ASP 239 H 0.10 0.15 -0.22 -0.55 8.40 7.88 1sk4A1 ASP 239 HA 0.10 0.14 0.43 -0.75 4.63 4.55 1sk4A1 ASP 239 HB2 0.04 -0.04 -0.39 -0.04 2.71 2.28 1sk4A1 ASP 239 HB3 0.04 0.18 -0.11 -0.04 2.70 2.76 1sk4A1 ILE 240 H 0.14 0.13 0.05 -0.55 8.25 8.02 1sk4A1 ILE 240 HA 0.25 0.06 0.42 -0.75 4.18 4.15 1sk4A1 ILE 240 HB 0.14 0.03 0.10 -0.04 1.89 2.11 1sk4A1 ILE 240 HG12 -0.04 -0.21 -0.07 -0.04 1.49 1.13 1sk4A1 ILE 240 HG13 -0.15 0.03 -0.08 -0.04 1.21 0.97 1sk4A1 ILE 240 HG23 0.11 0.03 -0.15 -0.04 0.93 0.87 1sk4A1 ILE 240 HD13 -0.14 0.03 -0.03 -0.04 0.88 0.70 1sk4A1 GLY 241 H 0.48 0.12 0.11 -0.55 8.43 8.59 1sk4A1 GLY 241 HA2 -0.20 0.11 0.34 -0.51 4.01 3.75 1sk4A1 GLY 241 HA3 -0.32 0.22 0.20 -0.51 4.01 3.60 1sk4A1 TYR 242 H -0.19 0.06 -0.31 -0.55 8.29 7.31 1sk4A1 TYR 242 HA -0.04 0.15 0.85 -0.75 4.56 4.77 1sk4A1 TYR 242 HB2 -0.05 -0.04 -0.15 -0.04 3.06 2.78 1sk4A1 TYR 242 HB3 -0.06 0.17 0.02 -0.04 2.98 3.07 1sk4A1 TYR 242 HD2 -0.00 0.02 -0.17 -0.04 7.15 6.96 1sk4A1 TYR 242 HE2 0.11 0.05 -0.08 -0.04 6.85 6.88 1sk4A1 HIS 243 H 0.05 0.38 0.35 -0.55 8.41 8.64 1sk4A1 HIS 243 HA -0.28 0.06 0.58 -0.75 4.63 4.24 1sk4A1 HIS 243 HB2 -0.02 0.03 0.12 -0.04 3.26 3.35 1sk4A1 HIS 243 HB3 -0.33 0.02 -0.06 -0.04 3.20 2.80 1sk4A1 HIS 243 HD2 -0.09 0.42 0.06 -0.04 6.97 7.31 1sk4A1 HIS 243 HE1 0.25 0.15 0.23 -0.04 7.75 8.34 1sk4A1 PHE 244 H 0.06 0.47 0.22 -0.55 8.34 8.54 1sk4A1 PHE 244 HA -0.07 0.17 0.79 -0.75 4.62 4.75 1sk4A1 PHE 244 HB2 -0.21 -0.03 -0.09 -0.04 3.15 2.78 1sk4A1 PHE 244 HB3 -0.18 0.05 -0.04 -0.04 3.06 2.84 1sk4A1 PHE 244 HD2 -0.31 -0.00 -0.30 -0.04 7.28 6.63 1sk4A1 PHE 244 HE2 -1.07 0.02 -0.15 -0.04 7.38 6.14 1sk4A1 PHE 244 HZ -2.42 -0.07 -0.03 -0.04 7.32 4.77 1sk4A1 LEU 245 H 0.10 0.68 0.31 -0.55 8.37 8.91 1sk4A1 LEU 245 HA -0.14 0.27 0.98 -0.75 4.35 4.71 1sk4A1 LEU 245 HB2 -0.07 -0.04 -0.00 -0.04 1.64 1.48 1sk4A1 LEU 245 HB3 -0.12 -0.01 0.02 -0.04 1.64 1.49 1sk4A1 LEU 245 HG -0.05 0.03 -0.19 -0.04 1.64 1.39 1sk4A1 LEU 245 HD13 -0.05 -0.02 -0.28 -0.04 0.93 0.54 1sk4A1 LEU 245 HD23 -0.06 -0.01 -0.10 -0.04 0.89 0.68 1sk4A1 VAL 246 H -0.21 0.58 0.31 -0.55 8.24 8.36 1sk4A1 VAL 246 HA -0.02 0.31 1.13 -0.75 4.13 4.80 1sk4A1 VAL 246 HB -0.81 -0.08 0.04 -0.04 2.12 1.23 1sk4A1 VAL 246 HG13 -0.14 0.07 -0.12 -0.04 0.97 0.73 1sk4A1 VAL 246 HG23 -0.38 0.00 -0.30 -0.04 0.95 0.24 1sk4A1 GLY 247 H 0.15 0.63 0.26 -0.55 8.43 8.93 1sk4A1 GLY 247 HA2 0.04 0.19 0.88 -0.51 4.01 4.61 1sk4A1 GLY 247 HA3 0.07 -0.04 0.35 -0.51 4.01 3.89 1sk4A1 GLN 248 H 0.08 0.46 0.34 -0.55 8.47 8.81 1sk4A1 GLN 248 HA 0.08 0.07 0.72 -0.75 4.36 4.48 1sk4A1 GLN 248 HB2 0.10 0.18 0.23 -0.04 2.15 2.62 1sk4A1 GLN 248 HB3 0.08 -0.01 0.28 -0.04 2.02 2.33 1sk4A1 GLN 248 HG2 0.10 -0.11 0.12 -0.04 2.40 2.47 1sk4A1 GLN 248 HG3 0.24 0.13 0.12 -0.04 2.39 2.84 1sk4A1 GLN 248 HE21 0.22 0.07 0.02 -0.04 6.97 7.24 1sk4A1 GLN 248 HE22 0.20 -0.05 0.07 -0.04 7.69 7.87 1sk4A1 ASP 249 H 0.09 -0.02 -0.62 -0.55 8.40 7.30 1sk4A1 ASP 249 HA 0.05 0.34 0.63 -0.75 4.63 4.90 1sk4A1 ASP 249 HB2 0.07 0.04 -0.04 -0.04 2.71 2.74 1sk4A1 ASP 249 HB3 0.07 -0.15 -0.64 -0.04 2.70 1.95 1sk4A1 GLY 250 H 0.07 0.26 -0.38 -0.55 8.43 7.83 1sk4A1 GLY 250 HA2 0.03 0.05 -0.07 -0.51 4.01 3.51 1sk4A1 GLY 250 HA3 0.02 0.13 0.43 -0.51 4.01 4.08 1sk4A1 GLY 251 H 0.11 -0.17 -0.31 -0.55 8.43 7.50 1sk4A1 GLY 251 HA2 -0.06 0.24 0.65 -0.51 4.01 4.33 1sk4A1 GLY 251 HA3 -0.05 -0.03 0.17 -0.51 4.01 3.59 1sk4A1 VAL 252 H -0.17 0.28 0.14 -0.55 8.24 7.94 1sk4A1 VAL 252 HA -0.02 0.22 0.94 -0.75 4.13 4.52 1sk4A1 VAL 252 HB -0.11 -0.01 0.01 -0.04 2.12 1.96 1sk4A1 VAL 252 HG13 -0.15 0.01 -0.21 -0.04 0.97 0.57 1sk4A1 VAL 252 HG23 -0.11 0.03 -0.17 -0.04 0.95 0.65 1sk4A1 TYR 253 H 0.21 0.90 0.32 -0.55 8.29 9.17 1sk4A1 TYR 253 HA 0.10 0.19 1.04 -0.75 4.56 5.13 1sk4A1 TYR 253 HB2 -0.13 -0.07 0.02 -0.04 3.06 2.84 1sk4A1 TYR 253 HB3 -0.18 0.15 -0.09 -0.04 2.98 2.82 1sk4A1 TYR 253 HD2 -0.04 0.12 -0.20 -0.04 7.15 6.99 1sk4A1 TYR 253 HE2 0.01 -0.06 -0.14 -0.04 6.85 6.62 1sk4A1 GLU 254 H 0.27 0.68 0.21 -0.55 8.60 9.21 1sk4A1 GLU 254 HA -0.07 0.03 0.52 -0.75 4.29 4.02 1sk4A1 GLU 254 HB2 0.14 -0.02 -0.00 -0.04 2.09 2.17 1sk4A1 GLU 254 HB3 0.25 -0.09 0.15 -0.04 1.99 2.26 1sk4A1 GLU 254 HG2 -0.00 0.24 -0.43 -0.04 2.34 2.10 1sk4A1 GLU 254 HG3 -0.28 -0.04 -0.08 -0.04 2.34 1.89 1sk4A1 GLY 255 H -0.43 0.57 0.24 -0.55 8.43 8.27 1sk4A1 GLY 255 HA2 0.13 0.06 0.65 -0.51 4.01 4.34 1sk4A1 GLY 255 HA3 -0.05 0.16 0.14 -0.51 4.01 3.75 1sk4A1 VAL 256 H -0.18 0.41 0.30 -0.55 8.24 8.21 1sk4A1 VAL 256 HA -0.02 0.12 0.75 -0.75 4.13 4.22 1sk4A1 VAL 256 HB -0.05 -0.06 -0.01 -0.04 2.12 1.96 1sk4A1 VAL 256 HG13 -0.03 0.01 -0.12 -0.04 0.97 0.79 1sk4A1 VAL 256 HG23 -0.21 0.11 -0.29 -0.04 0.95 0.51 1sk4A1 GLY 257 H -0.55 0.24 0.15 -0.55 8.43 7.72 1sk4A1 GLY 257 HA2 -1.05 0.01 0.34 -0.51 4.01 2.80 1sk4A1 GLY 257 HA3 -0.26 0.08 0.54 -0.51 4.01 3.86 1sk4A1 TRP 258 H -0.31 0.10 0.14 -0.55 7.97 7.36 1sk4A1 TRP 258 HA -0.16 0.09 0.36 -0.75 4.62 4.16 1sk4A1 TRP 258 HB2 -1.24 -0.01 0.06 -0.04 3.23 1.99 1sk4A1 TRP 258 HB3 -0.81 0.08 0.02 -0.04 3.23 2.48 1sk4A1 TRP 258 HD1 -0.25 -0.02 0.06 -0.04 7.22 6.97 1sk4A1 TRP 258 HE1 -0.05 0.00 0.01 -0.04 10.20 10.12 1sk4A1 TRP 258 HE3 -0.15 0.03 -0.02 -0.04 7.59 7.40 1sk4A1 TRP 258 HZ2 -0.21 0.03 -0.00 -0.04 7.44 7.21 1sk4A1 TRP 258 HZ3 -0.07 0.01 -0.08 -0.04 7.13 6.94 1sk4A1 TRP 258 HH2 -0.23 0.24 -0.01 -0.04 7.19 7.15 1sk4A1 HIS 259 H -0.05 0.03 -0.12 -0.55 8.41 7.73 1sk4A1 HIS 259 HA 0.12 0.22 0.63 -0.75 4.63 4.85 1sk4A1 HIS 259 HB2 0.06 0.02 0.03 -0.04 3.26 3.34 1sk4A1 HIS 259 HB3 0.07 0.02 0.16 -0.04 3.20 3.41 1sk4A1 HIS 259 HD2 0.14 -0.02 0.04 -0.04 6.97 7.09 1sk4A1 HIS 259 HE1 0.24 0.07 -0.04 -0.04 7.75 7.97 1sk4A1 ILE 260 H 0.10 0.27 -0.41 -0.55 8.25 7.65 1sk4A1 ILE 260 HA 0.06 0.20 1.02 -0.75 4.18 4.71 1sk4A1 ILE 260 HB -0.00 0.01 -0.07 -0.04 1.89 1.78 1sk4A1 ILE 260 HG12 0.06 -0.16 -0.25 -0.04 1.49 1.09 1sk4A1 ILE 260 HG13 0.00 -0.03 -0.05 -0.04 1.21 1.09 1sk4A1 ILE 260 HG23 -0.01 0.10 -0.16 -0.04 0.93 0.82 1sk4A1 ILE 260 HD13 -0.00 0.03 -0.12 -0.04 0.88 0.74 1sk4A1 GLN 261 H 0.04 0.62 0.01 -0.55 8.47 8.60 1sk4A1 GLN 261 HA 0.14 0.05 0.39 -0.75 4.36 4.19 1sk4A1 GLN 261 HB2 0.03 0.09 -0.23 -0.04 2.15 1.99 1sk4A1 GLN 261 HB3 -0.00 -0.02 -0.03 -0.04 2.02 1.93 1sk4A1 GLN 261 HG2 -0.05 0.21 -0.16 -0.04 2.40 2.35 1sk4A1 GLN 261 HG3 0.01 0.00 -0.30 -0.04 2.39 2.05 1sk4A1 GLN 261 HE21 -0.02 -0.04 -0.02 -0.04 6.97 6.85 1sk4A1 GLN 261 HE22 -0.04 0.05 -0.04 -0.04 7.69 7.62 1sk4A1 GLY 262 H 0.05 0.40 0.29 -0.55 8.43 8.62 1sk4A1 GLY 262 HA2 -0.27 0.19 0.51 -0.51 4.01 3.93 1sk4A1 GLY 262 HA3 -0.20 -0.05 0.43 -0.51 4.01 3.68 1sk4A1 SER 263 H -0.22 0.61 0.18 -0.55 8.46 8.48 1sk4A1 SER 263 HA -0.38 0.06 0.56 -0.75 4.49 3.98 1sk4A1 SER 263 HB2 -0.71 -0.03 0.09 -0.04 3.95 3.26 1sk4A1 SER 263 HB3 -1.52 0.02 0.16 -0.04 3.93 2.56 1sk4A1 HIS 264 H -0.51 0.02 0.02 -0.55 8.41 7.39 1sk4A1 HIS 264 HA 0.01 0.24 0.96 -0.75 4.63 5.09 1sk4A1 HIS 264 HB2 0.22 -0.00 -0.05 -0.04 3.26 3.39 1sk4A1 HIS 264 HB3 0.12 0.08 -0.18 -0.04 3.20 3.18 1sk4A1 HIS 264 HD2 -0.06 0.14 0.26 -0.04 6.97 7.27 1sk4A1 HIS 264 HE1 0.18 0.03 -0.23 -0.04 7.75 7.69 1sk4A1 THR 265 H -0.35 0.02 -0.08 -0.55 8.28 7.33 1sk4A1 THR 265 HA 0.29 0.22 0.70 -0.75 4.39 4.85 1sk4A1 THR 265 HB 0.31 -0.09 -0.01 -0.04 4.32 4.48 1sk4A1 THR 265 HG23 0.29 0.05 -0.11 -0.04 1.22 1.41 1sk4A1 TYR 266 H 0.23 0.23 -0.01 -0.55 8.29 8.19 1sk4A1 TYR 266 HA -0.03 -0.06 0.38 -0.75 4.56 4.10 1sk4A1 TYR 266 HB2 0.01 0.06 0.08 -0.04 3.06 3.16 1sk4A1 TYR 266 HB3 0.04 0.05 0.05 -0.04 2.98 3.08 1sk4A1 TYR 266 HD2 -0.03 0.01 -0.06 -0.04 7.15 7.02 1sk4A1 TYR 266 HE2 -0.03 0.03 -0.01 -0.04 6.85 6.80 1sk4A1 GLY 267 H -0.77 0.09 0.23 -0.55 8.43 7.43 1sk4A1 GLY 267 HA2 -0.61 0.04 0.36 -0.51 4.01 3.29 1sk4A1 GLY 267 HA3 -0.52 0.20 0.68 -0.51 4.01 3.85 1sk4A1 PHE 268 H -0.07 0.18 0.06 -0.55 8.34 7.95 1sk4A1 PHE 268 HA 0.01 0.17 0.71 -0.75 4.62 4.76 1sk4A1 PHE 268 HB2 0.11 0.10 -0.11 -0.04 3.15 3.21 1sk4A1 PHE 268 HB3 0.21 -0.06 0.06 -0.04 3.06 3.23 1sk4A1 PHE 268 HD2 0.20 0.04 -0.21 -0.04 7.28 7.27 1sk4A1 PHE 268 HE2 0.15 -0.02 -0.05 -0.04 7.38 7.42 1sk4A1 PHE 268 HZ 0.07 -0.09 -0.01 -0.04 7.32 7.25 1sk4A1 ASN 269 H -0.11 -0.01 0.17 -0.55 8.53 8.04 1sk4A1 ASN 269 HA -0.11 0.13 0.45 -0.75 4.76 4.47 1sk4A1 ASN 269 HB2 -0.13 -0.01 0.08 -0.04 2.88 2.78 1sk4A1 ASN 269 HB3 -0.13 0.26 0.06 -0.04 2.79 2.94 1sk4A1 ASN 269 HD21 -0.11 -0.06 -0.31 -0.04 7.03 6.51 1sk4A1 ASN 269 HD22 -0.11 0.05 -0.02 -0.04 7.74 7.62 1sk4A1 ASP 270 H -0.01 0.04 -0.31 -0.55 8.40 7.58 1sk4A1 ASP 270 HA 0.07 0.28 1.08 -0.75 4.63 5.31 1sk4A1 ASP 270 HB2 0.01 0.04 0.19 -0.04 2.71 2.90 1sk4A1 ASP 270 HB3 -0.00 0.05 0.01 -0.04 2.70 2.72 1sk4A1 ILE 271 H 0.09 0.16 -0.12 -0.55 8.25 7.84 1sk4A1 ILE 271 HA 0.00 0.38 0.99 -0.75 4.18 4.80 1sk4A1 ILE 271 HB -0.16 -0.05 0.17 -0.04 1.89 1.81 1sk4A1 ILE 271 HG12 0.05 -0.18 -0.00 -0.04 1.49 1.32 1sk4A1 ILE 271 HG13 0.15 0.07 -0.12 -0.04 1.21 1.28 1sk4A1 ILE 271 HG23 -0.05 0.01 -0.14 -0.04 0.93 0.71 1sk4A1 ILE 271 HD13 0.00 0.02 0.01 -0.04 0.88 0.87 1sk4A1 ALA 272 H 0.20 0.26 0.12 -0.55 8.40 8.42 1sk4A1 ALA 272 HA 0.20 0.20 1.09 -0.75 4.34 5.07 1sk4A1 ALA 272 HB3 0.40 0.00 -0.11 -0.04 1.41 1.66 1sk4A1 LEU 273 H 0.10 0.70 0.28 -0.55 8.37 8.90 1sk4A1 LEU 273 HA -0.33 0.10 0.63 -0.75 4.35 4.00 1sk4A1 LEU 273 HB2 0.04 0.02 0.23 -0.04 1.64 1.88 1sk4A1 LEU 273 HB3 0.02 -0.05 -0.05 -0.04 1.64 1.53 1sk4A1 LEU 273 HG 0.02 0.01 0.01 -0.04 1.64 1.64 1sk4A1 LEU 273 HD13 0.26 0.01 -0.11 -0.04 0.93 1.06 1sk4A1 LEU 273 HD23 -0.24 0.01 -0.04 -0.04 0.89 0.58 1sk4A1 GLY 274 H 0.80 0.17 0.25 -0.55 8.43 9.10 1sk4A1 GLY 274 HA2 -0.33 0.29 0.83 -0.51 4.01 4.28 1sk4A1 GLY 274 HA3 -0.94 -0.03 0.37 -0.51 4.01 2.91 1sk4A1 ILE 275 H -0.11 0.64 0.25 -0.55 8.25 8.48 1sk4A1 ILE 275 HA -0.05 0.20 0.91 -0.75 4.18 4.48 1sk4A1 ILE 275 HB -0.08 -0.01 0.08 -0.04 1.89 1.85 1sk4A1 ILE 275 HG12 0.00 -0.02 -0.22 -0.04 1.49 1.21 1sk4A1 ILE 275 HG13 -0.01 0.01 -0.35 -0.04 1.21 0.82 1sk4A1 ILE 275 HG23 -0.24 -0.02 -0.26 -0.04 0.93 0.37 1sk4A1 ILE 275 HD13 -0.07 0.02 -0.13 -0.04 0.88 0.66 1sk4A1 ALA 276 H -0.23 0.65 0.31 -0.55 8.40 8.59 1sk4A1 ALA 276 HA -0.18 0.30 1.10 -0.75 4.34 4.81 1sk4A1 ALA 276 HB3 -0.84 -0.01 -0.12 -0.04 1.41 0.40 1sk4A1 PHE 277 H 0.25 0.78 0.42 -0.55 8.34 9.23 1sk4A1 PHE 277 HA -0.03 0.07 0.74 -0.75 4.62 4.65 1sk4A1 PHE 277 HB2 0.07 0.03 0.21 -0.04 3.15 3.42 1sk4A1 PHE 277 HB3 -0.06 -0.01 -0.05 -0.04 3.06 2.90 1sk4A1 PHE 277 HD2 -0.17 0.05 0.00 -0.04 7.28 7.12 1sk4A1 PHE 277 HE2 -0.12 -0.03 -0.28 -0.04 7.38 6.92 1sk4A1 PHE 277 HZ -0.10 0.03 -0.08 -0.04 7.32 7.13 1sk4A1 ILE 278 H 0.09 0.74 0.35 -0.55 8.25 8.88 1sk4A1 ILE 278 HA 0.04 0.01 0.60 -0.75 4.18 4.08 1sk4A1 ILE 278 HB 0.02 -0.13 0.25 -0.04 1.89 1.99 1sk4A1 ILE 278 HG12 -0.12 0.05 -0.08 -0.04 1.49 1.30 1sk4A1 ILE 278 HG13 -0.08 0.05 -0.06 -0.04 1.21 1.07 1sk4A1 ILE 278 HG23 -0.07 0.01 -0.10 -0.04 0.93 0.73 1sk4A1 ILE 278 HD13 -0.28 -0.03 -0.17 -0.04 0.88 0.36 1sk4A1 GLY 279 H 0.05 0.08 0.25 -0.55 8.43 8.26 1sk4A1 GLY 279 HA2 -0.13 0.23 -0.14 -0.51 4.01 3.45 1sk4A1 GLY 279 HA3 -0.23 0.11 0.69 -0.51 4.01 4.07 1sk4A1 TYR 280 H -0.68 0.24 0.05 -0.55 8.29 7.35 1sk4A1 TYR 280 HA -0.46 0.05 0.79 -0.75 4.56 4.18 1sk4A1 TYR 280 HB2 -0.29 0.16 -0.25 -0.04 3.06 2.64 1sk4A1 TYR 280 HB3 -0.30 -0.02 0.12 -0.04 2.98 2.74 1sk4A1 TYR 280 HD2 -0.22 -0.02 0.03 -0.04 7.15 6.90 1sk4A1 TYR 280 HE2 -0.04 0.03 0.01 -0.04 6.85 6.81 1sk4A1 PHE 281 H 0.28 0.17 0.00 -0.55 8.34 8.24 1sk4A1 PHE 281 HA -0.06 0.27 0.99 -0.75 4.62 5.06 1sk4A1 PHE 281 HB2 -0.08 -0.04 0.09 -0.04 3.15 3.09 1sk4A1 PHE 281 HB3 -0.12 0.13 0.18 -0.04 3.06 3.21 1sk4A1 PHE 281 HD2 0.04 0.15 -0.31 -0.04 7.28 7.12 1sk4A1 PHE 281 HE2 0.08 -0.01 -0.47 -0.04 7.38 6.95 1sk4A1 PHE 281 HZ 0.07 0.12 -0.08 -0.04 7.32 7.39 1sk4A1 VAL 282 H -0.44 0.08 -0.13 -0.55 8.24 7.20 1sk4A1 VAL 282 HA -0.14 0.17 0.63 -0.75 4.13 4.04 1sk4A1 VAL 282 HB -0.29 -0.06 0.10 -0.04 2.12 1.83 1sk4A1 VAL 282 HG13 -0.03 0.02 -0.12 -0.04 0.97 0.81 1sk4A1 VAL 282 HG23 -0.48 -0.01 -0.02 -0.04 0.95 0.41 1sk4A1 GLU 283 H -0.04 -0.02 0.07 -0.55 8.60 8.07 1sk4A1 GLU 283 HA 0.00 0.19 0.64 -0.75 4.29 4.37 1sk4A1 GLU 283 HB2 0.04 -0.02 0.05 -0.04 2.09 2.12 1sk4A1 GLU 283 HB3 0.03 0.03 0.04 -0.04 1.99 2.05 1sk4A1 GLU 283 HG2 0.04 0.07 -0.05 -0.04 2.34 2.36 1sk4A1 GLU 283 HG3 0.07 -0.12 0.02 -0.04 2.34 2.27 1sk4A1 LYS 284 H 0.04 0.04 -0.00 -0.55 8.42 7.94 1sk4A1 LYS 284 HA 0.03 0.25 0.82 -0.75 4.32 4.66 1sk4A1 LYS 284 HB2 0.07 0.09 0.05 -0.04 1.87 2.03 1sk4A1 LYS 284 HB3 0.05 -0.01 -0.11 -0.04 1.79 1.68 1sk4A1 LYS 284 HG2 0.07 -0.12 0.05 -0.04 1.46 1.41 1sk4A1 LYS 284 HG3 0.18 0.05 -0.16 -0.04 1.46 1.49 1sk4A1 LYS 284 HD2 0.07 -0.05 -0.02 -0.04 1.69 1.64 1sk4A1 LYS 284 HD3 0.08 0.03 -0.04 -0.04 1.68 1.72 1sk4A1 LYS 284 HE2 0.04 0.05 -0.05 -0.04 2.99 2.99 1sk4A1 LYS 284 HE3 0.04 -0.03 -0.03 -0.04 2.99 2.92 1sk4A1 PRO 285 HA -0.05 0.15 0.64 -0.51 4.44 4.67 1sk4A1 PRO 285 HB2 -0.17 0.08 0.06 -0.04 2.28 2.22 1sk4A1 PRO 285 HB3 -0.09 0.02 0.02 -0.04 2.02 1.93 1sk4A1 PRO 285 HG2 -0.04 0.04 -0.08 -0.04 2.03 1.91 1sk4A1 PRO 285 HG3 -0.04 0.02 0.01 -0.04 2.03 1.97 1sk4A1 PRO 285 HD2 0.02 0.04 0.17 -0.04 3.68 3.87 1sk4A1 PRO 285 HD3 -0.01 0.18 0.08 -0.04 3.65 3.87 1sk4A1 PRO 286 HA -0.26 0.02 0.42 -0.51 4.44 4.11 1sk4A1 PRO 286 HB2 -0.36 0.02 -0.06 -0.04 2.28 1.83 1sk4A1 PRO 286 HB3 -0.43 -0.03 0.03 -0.04 2.02 1.55 1sk4A1 PRO 286 HG2 -1.64 0.05 -0.01 -0.04 2.03 0.39 1sk4A1 PRO 286 HG3 -2.61 0.03 -0.04 -0.04 2.03 -0.63 1sk4A1 PRO 286 HD2 -0.57 0.11 0.14 -0.04 3.68 3.32 1sk4A1 PRO 286 HD3 -0.64 0.17 0.18 -0.04 3.65 3.32 1sk4A1 ASN 287 H -0.00 0.03 0.17 -0.55 8.53 8.18 1sk4A1 ASN 287 HA -0.01 0.23 0.44 -0.75 4.76 4.66 1sk4A1 ASN 287 HB2 0.01 -0.06 0.20 -0.04 2.88 2.99 1sk4A1 ASN 287 HB3 0.03 0.12 0.17 -0.04 2.79 3.07 1sk4A1 ASN 287 HD21 0.05 0.50 0.27 -0.04 7.03 7.81 1sk4A1 ASN 287 HD22 0.04 0.04 0.14 -0.04 7.74 7.92 1sk4A1 ALA 288 H -0.00 0.20 0.16 -0.55 8.40 8.22 1sk4A1 ALA 288 HA -0.01 0.12 0.37 -0.75 4.34 4.06 1sk4A1 ALA 288 HB3 -0.00 0.04 0.10 -0.04 1.41 1.50 1sk4A1 ALA 289 H 0.01 0.08 -0.21 -0.55 8.40 7.73 1sk4A1 ALA 289 HA 0.01 0.12 0.36 -0.75 4.34 4.08 1sk4A1 ALA 289 HB3 0.02 0.02 -0.04 -0.04 1.41 1.38 1sk4A1 ALA 290 H 0.03 0.08 -0.28 -0.55 8.40 7.70 1sk4A1 ALA 290 HA 0.05 0.09 0.39 -0.75 4.34 4.12 1sk4A1 ALA 290 HB3 0.13 0.01 -0.05 -0.04 1.41 1.46 1sk4A1 LEU 291 H 0.04 0.52 -0.17 -0.55 8.37 8.21 1sk4A1 LEU 291 HA 0.21 0.02 0.33 -0.75 4.35 4.16 1sk4A1 LEU 291 HB2 -0.01 0.03 0.06 -0.04 1.64 1.68 1sk4A1 LEU 291 HB3 -0.01 -0.00 -0.03 -0.04 1.64 1.55 1sk4A1 LEU 291 HG -0.11 0.15 -0.17 -0.04 1.64 1.47 1sk4A1 LEU 291 HD13 -0.09 -0.01 -0.08 -0.04 0.93 0.71 1sk4A1 LEU 291 HD23 -0.30 -0.02 -0.05 -0.04 0.89 0.49 1sk4A1 GLU 292 H 0.02 0.64 -0.16 -0.55 8.60 8.57 1sk4A1 GLU 292 HA 0.02 0.03 0.43 -0.75 4.29 4.01 1sk4A1 GLU 292 HB2 0.01 0.07 0.11 -0.04 2.09 2.24 1sk4A1 GLU 292 HB3 0.01 -0.03 0.01 -0.04 1.99 1.94 1sk4A1 GLU 292 HG2 0.00 -0.03 0.01 -0.04 2.34 2.29 1sk4A1 GLU 292 HG3 0.01 0.14 0.10 -0.04 2.34 2.55 1sk4A1 ALA 293 H 0.01 0.48 -0.21 -0.55 8.40 8.14 1sk4A1 ALA 293 HA -0.02 0.02 0.39 -0.75 4.34 3.97 1sk4A1 ALA 293 HB3 -0.03 0.03 0.02 -0.04 1.41 1.38 1sk4A1 ALA 294 H -0.00 0.48 -0.33 -0.55 8.40 8.00 1sk4A1 ALA 294 HA -0.14 0.00 0.35 -0.75 4.34 3.80 1sk4A1 ALA 294 HB3 -0.03 0.03 0.02 -0.04 1.41 1.39 1sk4A1 GLN 295 H 0.03 0.51 -0.07 -0.55 8.47 8.39 1sk4A1 GLN 295 HA 0.02 0.02 0.41 -0.75 4.36 4.06 1sk4A1 GLN 295 HB2 0.02 0.06 0.11 -0.04 2.15 2.29 1sk4A1 GLN 295 HB3 0.02 -0.02 0.03 -0.04 2.02 2.01 1sk4A1 GLN 295 HG2 0.04 -0.05 -0.01 -0.04 2.40 2.34 1sk4A1 GLN 295 HG3 0.04 0.22 0.05 -0.04 2.39 2.65 1sk4A1 GLN 295 HE21 0.01 -0.02 -0.05 -0.04 6.97 6.87 1sk4A1 GLN 295 HE22 0.01 -0.01 -0.11 -0.04 7.69 7.54 1sk4A1 ASP 296 H -0.01 0.57 -0.24 -0.55 8.40 8.17 1sk4A1 ASP 296 HA -0.00 -0.01 0.40 -0.75 4.63 4.26 1sk4A1 ASP 296 HB2 -0.01 0.00 0.09 -0.04 2.71 2.76 1sk4A1 ASP 296 HB3 -0.02 0.09 0.13 -0.04 2.70 2.86 1sk4A1 LEU 297 H -0.05 0.42 -0.26 -0.55 8.37 7.94 1sk4A1 LEU 297 HA -0.01 0.04 0.36 -0.75 4.35 3.99 1sk4A1 LEU 297 HB2 -0.15 -0.00 0.06 -0.04 1.64 1.51 1sk4A1 LEU 297 HB3 -0.13 0.10 0.11 -0.04 1.64 1.68 1sk4A1 LEU 297 HG -0.18 0.04 -0.27 -0.04 1.64 1.18 1sk4A1 LEU 297 HD13 -0.49 -0.01 -0.03 -0.04 0.93 0.36 1sk4A1 LEU 297 HD23 -0.49 -0.04 -0.15 -0.04 0.89 0.17 1sk4A1 ILE 298 H -0.04 0.44 -0.18 -0.55 8.25 7.93 1sk4A1 ILE 298 HA -0.05 -0.01 0.34 -0.75 4.18 3.69 1sk4A1 ILE 298 HB -0.02 0.06 0.10 -0.04 1.89 1.99 1sk4A1 ILE 298 HG12 -0.08 -0.06 -0.06 -0.04 1.49 1.25 1sk4A1 ILE 298 HG13 -0.05 0.16 0.03 -0.04 1.21 1.30 1sk4A1 ILE 298 HG23 -0.25 -0.02 -0.20 -0.04 0.93 0.42 1sk4A1 ILE 298 HD13 0.02 -0.04 -0.12 -0.04 0.88 0.70 1sk4A1 GLN 299 H -0.01 0.54 -0.20 -0.55 8.47 8.25 1sk4A1 GLN 299 HA 0.01 -0.01 0.24 -0.75 4.36 3.85 1sk4A1 GLN 299 HB2 0.02 0.05 0.11 -0.04 2.15 2.28 1sk4A1 GLN 299 HB3 0.00 0.13 0.15 -0.04 2.02 2.26 1sk4A1 GLN 299 HG2 0.00 -0.04 0.10 -0.04 2.40 2.42 1sk4A1 GLN 299 HG3 0.03 -0.02 0.06 -0.04 2.39 2.42 1sk4A1 GLN 299 HE21 0.01 -0.04 0.00 -0.04 6.97 6.90 1sk4A1 GLN 299 HE22 0.02 -0.00 0.02 -0.04 7.69 7.68 1sk4A1 ALA 301 HA -0.29 -0.15 0.30 -0.75 4.34 3.45 1sk4A1 ALA 301 HB3 0.12 0.04 -0.02 -0.04 1.41 1.51 1sk4A1 VAL 302 H -0.07 0.53 -0.90 -0.55 8.24 7.25 1sk4A1 VAL 302 HA -0.07 0.25 0.59 -0.75 4.13 4.15 1sk4A1 VAL 302 HB -0.00 0.10 0.17 -0.04 2.12 2.35 1sk4A1 VAL 302 HG13 0.03 -0.02 -0.11 -0.04 0.97 0.83 1sk4A1 VAL 302 HG23 0.04 0.07 -0.13 -0.04 0.95 0.89 1sk4A1 VAL 303 H -0.07 0.58 0.30 -0.55 8.24 8.50 1sk4A1 VAL 303 HA -0.07 0.03 0.42 -0.75 4.13 3.75 1sk4A1 VAL 303 HB -0.08 0.00 -0.01 -0.04 2.12 1.99 1sk4A1 VAL 303 HG13 -0.07 -0.02 -0.09 -0.04 0.97 0.76 1sk4A1 VAL 303 HG23 -0.03 0.06 0.09 -0.04 0.95 1.03 1sk4A1 GLU 304 H -0.25 0.13 -0.39 -0.55 8.60 7.55 1sk4A1 GLU 304 HA -0.30 0.13 0.57 -0.75 4.29 3.94 1sk4A1 GLU 304 HB2 -0.76 0.02 0.00 -0.04 2.09 1.32 1sk4A1 GLU 304 HB3 -0.81 -0.03 0.09 -0.04 1.99 1.20 1sk4A1 GLU 304 HG2 -0.17 -0.01 -0.10 -0.04 2.34 2.02 1sk4A1 GLU 304 HG3 -0.13 -0.01 -0.03 -0.04 2.34 2.13 1sk4A1 GLY 305 H -0.27 0.39 -0.43 -0.55 8.43 7.57 1sk4A1 GLY 305 HA2 -0.17 0.09 0.29 -0.51 4.01 3.72 1sk4A1 GLY 305 HA3 -0.25 0.06 0.51 -0.51 4.01 3.82 1sk4A1 TYR 306 H -0.45 0.43 0.01 -0.55 8.29 7.72 1sk4A1 TYR 306 HA -0.18 0.09 0.61 -0.75 4.56 4.32 1sk4A1 TYR 306 HB2 -0.71 0.07 0.07 -0.04 3.06 2.46 1sk4A1 TYR 306 HB3 -0.28 -0.07 0.07 -0.04 2.98 2.65 1sk4A1 TYR 306 HD2 -1.09 0.05 -0.02 -0.04 7.15 6.04 1sk4A1 TYR 306 HE2 -0.44 -0.02 -0.03 -0.04 6.85 6.32 1sk4A1 LEU 307 H -0.08 0.39 -0.11 -0.55 8.37 8.02 1sk4A1 LEU 307 HA 0.03 0.20 0.79 -0.75 4.35 4.62 1sk4A1 LEU 307 HB2 0.01 -0.06 -0.30 -0.04 1.64 1.24 1sk4A1 LEU 307 HB3 -0.08 -0.01 -0.35 -0.04 1.64 1.16 1sk4A1 LEU 307 HG -0.06 0.19 -0.27 -0.04 1.64 1.46 1sk4A1 LEU 307 HD13 0.03 0.01 -0.31 -0.04 0.93 0.62 1sk4A1 LEU 307 HD23 -0.63 -0.01 -0.18 -0.04 0.89 0.03 1sk4A1 THR 308 H 0.07 0.57 0.14 -0.55 8.28 8.50 1sk4A1 THR 308 HA 0.03 0.12 0.40 -0.75 4.39 4.19 1sk4A1 THR 308 HB 0.05 -0.10 0.04 -0.04 4.32 4.27 1sk4A1 THR 308 HG23 0.02 0.06 -0.05 -0.04 1.22 1.21 1sk4A1 PRO 309 HA 0.15 0.12 0.49 -0.51 4.44 4.70 1sk4A1 PRO 309 HB2 0.03 0.00 0.04 -0.04 2.28 2.31 1sk4A1 PRO 309 HB3 0.03 0.06 0.13 -0.04 2.02 2.19 1sk4A1 PRO 309 HG2 0.02 -0.01 0.07 -0.04 2.03 2.07 1sk4A1 PRO 309 HG3 0.01 0.04 0.09 -0.04 2.03 2.13 1sk4A1 PRO 309 HD2 0.03 0.06 0.23 -0.04 3.68 3.96 1sk4A1 PRO 309 HD3 0.01 0.22 0.21 -0.04 3.65 4.06 1sk4A1 ASN 310 H 0.06 0.07 -0.37 -0.55 8.53 7.75 1sk4A1 ASN 310 HA -0.07 0.19 0.74 -0.75 4.76 4.87 1sk4A1 ASN 310 HB2 -0.01 0.01 0.15 -0.04 2.88 2.99 1sk4A1 ASN 310 HB3 -0.00 -0.03 0.01 -0.04 2.79 2.72 1sk4A1 ASN 310 HD21 0.03 -0.01 -0.02 -0.04 7.03 6.98 1sk4A1 ASN 310 HD22 0.02 -0.01 0.02 -0.04 7.74 7.73 1sk4A1 TYR 311 H 0.20 0.31 -0.55 -0.55 8.29 7.70 1sk4A1 TYR 311 HA 0.09 0.17 0.38 -0.75 4.56 4.45 1sk4A1 TYR 311 HB2 0.10 -0.06 -0.24 -0.04 3.06 2.82 1sk4A1 TYR 311 HB3 0.06 0.15 -0.06 -0.04 2.98 3.09 1sk4A1 TYR 311 HD2 0.04 0.15 -0.37 -0.04 7.15 6.93 1sk4A1 TYR 311 HE2 0.02 -0.05 -0.14 -0.04 6.85 6.65 1sk4A1 LEU 312 H 0.35 0.47 0.37 -0.55 8.37 9.02 1sk4A1 LEU 312 HA -0.04 0.14 0.89 -0.75 4.35 4.59 1sk4A1 LEU 312 HB2 0.09 0.05 0.08 -0.04 1.64 1.82 1sk4A1 LEU 312 HB3 0.10 -0.05 0.19 -0.04 1.64 1.84 1sk4A1 LEU 312 HG -0.15 0.02 -0.28 -0.04 1.64 1.19 1sk4A1 LEU 312 HD13 -0.06 -0.01 0.06 -0.04 0.93 0.88 1sk4A1 LEU 312 HD23 -0.28 -0.02 -0.04 -0.04 0.89 0.52 1sk4A1 LEU 313 H -0.00 0.20 0.16 -0.55 8.37 8.18 1sk4A1 LEU 313 HA 0.15 0.19 0.96 -0.75 4.35 4.89 1sk4A1 LEU 313 HB2 0.33 0.02 -0.02 -0.04 1.64 1.94 1sk4A1 LEU 313 HB3 0.07 -0.01 0.10 -0.04 1.64 1.77 1sk4A1 LEU 313 HG 0.04 -0.01 -0.30 -0.04 1.64 1.34 1sk4A1 LEU 313 HD13 0.09 0.01 -0.04 -0.04 0.93 0.95 1sk4A1 LEU 313 HD23 0.07 -0.01 -0.07 -0.04 0.89 0.83 1sk4A1 MET 314 H 0.01 0.60 0.38 -0.55 8.47 8.91 1sk4A1 MET 314 HA -0.04 0.08 0.54 -0.75 4.52 4.35 1sk4A1 MET 314 HB2 -0.10 -0.07 0.14 -0.04 2.15 2.08 1sk4A1 MET 314 HB3 -0.13 0.12 -0.24 -0.04 2.03 1.74 1sk4A1 MET 314 HG2 -0.14 0.06 -0.11 -0.04 2.63 2.40 1sk4A1 MET 314 HG3 -0.12 0.09 -0.24 -0.04 2.56 2.25 1sk4A1 MET 314 HE3 -0.80 -0.00 -0.16 -0.04 2.10 1.10 1sk4A1 GLY 315 H -0.04 0.14 0.17 -0.55 8.43 8.15 1sk4A1 GLY 315 HA2 -0.01 0.17 0.83 -0.51 4.01 4.49 1sk4A1 GLY 315 HA3 -0.02 0.03 0.37 -0.51 4.01 3.88 1sk4A1 HIS 316 H 0.09 0.36 0.27 -0.55 8.41 8.58 1sk4A1 HIS 316 HA 0.02 0.04 0.28 -0.75 4.63 4.21 1sk4A1 HIS 316 HB2 0.03 0.09 0.27 -0.04 3.26 3.62 1sk4A1 HIS 316 HB3 0.04 -0.01 0.08 -0.04 3.20 3.26 1sk4A1 HIS 316 HD2 0.11 -0.05 0.02 -0.04 6.97 7.01 1sk4A1 HIS 316 HE1 0.24 0.03 0.04 -0.04 7.75 8.01 1sk4A1 SER 317 H 0.04 0.03 -0.20 -0.55 8.46 7.79 1sk4A1 SER 317 HA -0.02 0.13 0.42 -0.75 4.49 4.27 1sk4A1 SER 317 HB2 -0.03 0.10 0.06 -0.04 3.95 4.04 1sk4A1 SER 317 HB3 -0.01 -0.04 0.06 -0.04 3.93 3.90 1sk4A1 ASP 318 H -0.03 0.38 -0.43 -0.55 8.40 7.77 1sk4A1 ASP 318 HA -0.07 0.12 0.37 -0.75 4.63 4.30 1sk4A1 ASP 318 HB2 -0.09 0.13 0.07 -0.04 2.71 2.79 1sk4A1 ASP 318 HB3 -0.11 0.00 0.05 -0.04 2.70 2.61 1sk4A1 VAL 319 H -0.09 0.23 -0.34 -0.55 8.24 7.49 1sk4A1 VAL 319 HA -0.28 0.02 0.43 -0.75 4.13 3.55 1sk4A1 VAL 319 HB -0.12 -0.08 -0.02 -0.04 2.12 1.85 1sk4A1 VAL 319 HG13 -0.69 0.01 -0.07 -0.04 0.97 0.18 1sk4A1 VAL 319 HG23 0.03 0.04 -0.01 -0.04 0.95 0.98 1sk4A1 VAL 320 H 0.04 0.10 0.16 -0.55 8.24 7.98 1sk4A1 VAL 320 HA 0.02 0.19 0.28 -0.75 4.13 3.87 1sk4A1 VAL 320 HB 0.06 -0.02 0.04 -0.04 2.12 2.15 1sk4A1 VAL 320 HG13 0.03 0.01 0.07 -0.04 0.97 1.04 1sk4A1 VAL 320 HG23 0.15 -0.01 -0.00 -0.04 0.95 1.06 1sk4A1 ASN 321 H 0.19 0.04 -0.31 -0.55 8.53 7.91 1sk4A1 ASN 321 HA 0.09 0.09 0.40 -0.75 4.76 4.58 1sk4A1 ASN 321 HB2 0.12 -0.00 0.08 -0.04 2.88 3.03 1sk4A1 ASN 321 HB3 0.14 -0.03 0.03 -0.04 2.79 2.89 1sk4A1 ASN 321 HD21 0.28 0.14 -0.05 -0.04 7.03 7.35 1sk4A1 ASN 321 HD22 0.18 -0.05 -0.06 -0.04 7.74 7.77 1sk4A1 ILE 322 H 0.07 0.45 -0.49 -0.55 8.25 7.72 1sk4A1 ILE 322 HA 0.06 0.06 0.82 -0.75 4.18 4.37 1sk4A1 ILE 322 HB 0.01 0.21 0.11 -0.04 1.89 2.18 1sk4A1 ILE 322 HG12 0.04 -0.00 -0.06 -0.04 1.49 1.43 1sk4A1 ILE 322 HG13 0.08 -0.11 -0.16 -0.04 1.21 0.97 1sk4A1 ILE 322 HG23 0.01 0.00 -0.12 -0.04 0.93 0.78 1sk4A1 ILE 322 HD13 -0.04 0.01 -0.03 -0.04 0.88 0.78 1sk4A1 LEU 323 H 0.06 0.10 0.05 -0.55 8.37 8.04 1sk4A1 LEU 323 HA 0.06 -0.01 0.36 -0.75 4.35 4.01 1sk4A1 LEU 323 HB2 0.06 0.02 0.10 -0.04 1.64 1.78 1sk4A1 LEU 323 HB3 0.11 0.00 0.10 -0.04 1.64 1.80 1sk4A1 LEU 323 HG 0.25 0.02 -0.20 -0.04 1.64 1.67 1sk4A1 LEU 323 HD13 0.05 -0.04 -0.02 -0.04 0.93 0.88 1sk4A1 LEU 323 HD23 0.01 0.00 -0.11 -0.04 0.89 0.75 1sk4A1 SER 324 H 0.01 0.10 0.25 -0.55 8.46 8.28 1sk4A1 SER 324 HA -0.19 0.12 0.75 -0.75 4.49 4.42 1sk4A1 SER 324 HB2 -0.16 -0.08 0.05 -0.04 3.95 3.71 1sk4A1 SER 324 HB3 -0.06 0.14 -0.19 -0.04 3.93 3.78 1sk4A1 PRO 325 HA -0.81 -0.03 0.38 -0.51 4.44 3.47 1sk4A1 PRO 325 HB2 -0.22 0.03 0.06 -0.04 2.28 2.10 1sk4A1 PRO 325 HB3 -0.22 0.04 0.06 -0.04 2.02 1.86 1sk4A1 PRO 325 HG2 -0.22 0.04 0.07 -0.04 2.03 1.88 1sk4A1 PRO 325 HG3 -0.69 0.06 0.06 -0.04 2.03 1.42 1sk4A1 PRO 325 HD2 -0.28 0.12 0.15 -0.04 3.68 3.63 1sk4A1 PRO 325 HD3 -0.49 0.16 0.21 -0.04 3.65 3.48 1sk4A1 GLY 326 H -0.06 0.13 0.11 -0.55 8.43 8.06 1sk4A1 GLY 326 HA2 -0.03 -0.00 0.35 -0.51 4.01 3.82 1sk4A1 GLY 326 HA3 -0.06 0.20 0.70 -0.51 4.01 4.34 1sk4A1 GLN 327 H -0.05 0.46 -0.26 -0.55 8.47 8.08 1sk4A1 GLN 327 HA -0.00 0.11 0.60 -0.75 4.36 4.32 1sk4A1 GLN 327 HB2 0.05 -0.08 0.15 -0.04 2.15 2.23 1sk4A1 GLN 327 HB3 0.02 -0.07 0.11 -0.04 2.02 2.04 1sk4A1 GLN 327 HG2 -0.01 0.01 0.00 -0.04 2.40 2.36 1sk4A1 GLN 327 HG3 -0.05 0.24 -0.00 -0.04 2.39 2.54 1sk4A1 GLN 327 HE21 0.02 0.33 0.06 -0.04 6.97 7.33 1sk4A1 GLN 327 HE22 -0.00 -0.05 0.01 -0.04 7.69 7.60 1sk4A1 ALA 328 H 0.00 0.20 0.19 -0.55 8.40 8.25 1sk4A1 ALA 328 HA -0.01 0.11 0.33 -0.75 4.34 4.02 1sk4A1 ALA 328 HB3 -0.00 0.02 0.11 -0.04 1.41 1.50 1sk4A1 LEU 329 H -0.00 0.11 -0.13 -0.55 8.37 7.81 1sk4A1 LEU 329 HA -0.09 0.10 0.44 -0.75 4.35 4.05 1sk4A1 LEU 329 HB2 -0.02 0.02 0.08 -0.04 1.64 1.68 1sk4A1 LEU 329 HB3 -0.01 -0.01 0.04 -0.04 1.64 1.62 1sk4A1 LEU 329 HG -0.12 0.02 -0.24 -0.04 1.64 1.25 1sk4A1 LEU 329 HD13 -0.13 -0.00 0.05 -0.04 0.93 0.80 1sk4A1 LEU 329 HD23 -0.01 0.01 -0.02 -0.04 0.89 0.83 1sk4A1 TYR 330 H 0.07 0.12 -0.28 -0.55 8.29 7.65 1sk4A1 TYR 330 HA -0.17 0.06 0.33 -0.75 4.56 4.04 1sk4A1 TYR 330 HB2 -0.05 -0.03 -0.04 -0.04 3.06 2.90 1sk4A1 TYR 330 HB3 -0.06 0.05 0.01 -0.04 2.98 2.94 1sk4A1 TYR 330 HD2 -0.03 0.01 -0.38 -0.04 7.15 6.71 1sk4A1 TYR 330 HE2 0.11 0.05 -0.08 -0.04 6.85 6.90 1sk4A1 ASN 331 H 0.04 0.54 -0.19 -0.55 8.53 8.38 1sk4A1 ASN 331 HA -0.02 0.01 0.31 -0.75 4.76 4.30 1sk4A1 ASN 331 HB2 -0.03 0.13 0.06 -0.04 2.88 2.99 1sk4A1 ASN 331 HB3 -0.03 -0.01 -0.03 -0.04 2.79 2.68 1sk4A1 ASN 331 HD21 0.00 0.07 -0.17 -0.04 7.03 6.89 1sk4A1 ASN 331 HD22 -0.00 -0.02 -0.13 -0.04 7.74 7.54 1sk4A1 ILE 332 H -0.17 0.36 -0.28 -0.55 8.25 7.61 1sk4A1 ILE 332 HA -0.15 0.07 0.45 -0.75 4.18 3.79 1sk4A1 ILE 332 HB -0.22 0.06 0.16 -0.04 1.89 1.85 1sk4A1 ILE 332 HG12 -0.03 -0.02 0.00 -0.04 1.49 1.40 1sk4A1 ILE 332 HG13 -0.06 0.19 0.07 -0.04 1.21 1.37 1sk4A1 ILE 332 HG23 -0.01 -0.01 -0.14 -0.04 0.93 0.73 1sk4A1 ILE 332 HD13 0.02 -0.03 -0.02 -0.04 0.88 0.80 1sk4A1 ILE 333 H -0.66 0.55 0.01 -0.55 8.25 7.59 1sk4A1 ILE 333 HA -2.32 0.03 0.44 -0.75 4.18 1.57 1sk4A1 ILE 333 HB -0.82 -0.02 0.09 -0.04 1.89 1.09 1sk4A1 ILE 333 HG12 -0.66 0.13 0.19 -0.04 1.49 1.11 1sk4A1 ILE 333 HG13 -0.94 0.06 -0.20 -0.04 1.21 0.09 1sk4A1 ILE 333 HG23 -1.21 0.03 0.05 -0.04 0.93 -0.25 1sk4A1 ILE 333 HD13 -0.28 -0.03 -0.07 -0.04 0.88 0.46 1sk4A1 SER 334 H -0.78 0.40 -0.52 -0.55 8.46 7.02 1sk4A1 SER 334 HA -2.77 0.02 0.39 -0.75 4.49 1.38 1sk4A1 SER 334 HB2 -0.47 -0.07 0.09 -0.04 3.95 3.46 1sk4A1 SER 334 HB3 -0.80 0.04 0.04 -0.04 3.93 3.17 1sk4A1 THR 335 H -0.35 0.40 -0.56 -0.55 8.28 7.21 1sk4A1 THR 335 HA 0.01 0.13 0.78 -0.75 4.39 4.56 1sk4A1 THR 335 HB 0.07 -0.10 0.13 -0.04 4.32 4.38 1sk4A1 THR 335 HG23 -0.05 0.03 0.00 -0.04 1.22 1.16 1sk4A1 TRP 336 H 0.02 0.37 -0.23 -0.55 7.97 7.58 1sk4A1 TRP 336 HA 0.02 0.06 0.56 -0.75 4.62 4.50 1sk4A1 TRP 336 HB2 0.01 0.18 0.16 -0.04 3.23 3.54 1sk4A1 TRP 336 HB3 0.04 0.03 0.10 -0.04 3.23 3.36 1sk4A1 TRP 336 HD1 -0.04 -0.02 -0.22 -0.04 7.22 6.91 1sk4A1 TRP 336 HE1 -0.03 -0.04 -0.10 -0.04 10.20 9.99 1sk4A1 TRP 336 HE3 0.01 0.06 0.02 -0.04 7.59 7.64 1sk4A1 TRP 336 HZ2 -0.02 -0.03 -0.04 -0.04 7.44 7.30 1sk4A1 TRP 336 HZ3 0.00 -0.02 0.00 -0.04 7.13 7.07 1sk4A1 TRP 336 HH2 -0.01 -0.03 -0.01 -0.04 7.19 7.10 1sk4A1 PRO 337 HA 0.17 0.05 0.49 -0.51 4.44 4.65 1sk4A1 PRO 337 HB2 0.24 0.01 0.03 -0.04 2.28 2.51 1sk4A1 PRO 337 HB3 0.10 0.02 0.13 -0.04 2.02 2.23 1sk4A1 PRO 337 HG2 0.15 0.03 0.07 -0.04 2.03 2.23 1sk4A1 PRO 337 HG3 0.04 0.02 0.08 -0.04 2.03 2.13 1sk4A1 PRO 337 HD2 0.03 0.06 0.23 -0.04 3.68 3.95 1sk4A1 PRO 337 HD3 0.06 0.14 0.20 -0.04 3.65 4.00 1sk4A1 HIS 338 H -0.40 0.09 0.13 -0.55 8.41 7.69 1sk4A1 HIS 338 HA -0.41 0.14 0.30 -0.75 4.63 3.91 1sk4A1 HIS 338 HB2 0.01 0.28 -0.03 -0.04 3.26 3.48 1sk4A1 HIS 338 HB3 -0.06 -0.04 0.16 -0.04 3.20 3.21 1sk4A1 HIS 338 HD2 -0.05 0.01 0.02 -0.04 6.97 6.91 1sk4A1 HIS 338 HE1 -0.01 -0.01 -0.03 -0.04 7.75 7.66 1sk4A1 PHE 339 H 0.15 0.33 -0.52 -0.55 8.34 7.75 1sk4A1 PHE 339 HA 0.01 0.00 0.51 -0.75 4.62 4.39 1sk4A1 PHE 339 HB2 0.07 0.14 0.01 -0.04 3.15 3.33 1sk4A1 PHE 339 HB3 0.13 0.07 0.08 -0.04 3.06 3.30 1sk4A1 PHE 339 HD2 -0.03 0.03 -0.07 -0.04 7.28 7.17 1sk4A1 PHE 339 HE2 -0.19 -0.05 -0.08 -0.04 7.38 7.03 1sk4A1 PHE 339 HZ -0.47 -0.06 -0.08 -0.04 7.32 6.67 1sk4A1 LYS 340 H -0.31 0.20 0.21 -0.55 8.42 7.97 1sk4A1 LYS 340 HA -0.17 -0.02 0.30 -0.75 4.32 3.68 1sk4A1 LYS 340 HB2 -0.20 0.18 -0.08 -0.04 1.87 1.73 1sk4A1 LYS 340 HB3 -0.13 -0.05 0.17 -0.04 1.79 1.75 1sk4A1 LYS 340 HG2 -0.38 -0.02 0.03 -0.04 1.46 1.06 1sk4A1 LYS 340 HG3 -1.36 -0.04 -0.14 -0.04 1.46 -0.12 1sk4A1 LYS 340 HD2 -0.37 -0.02 -0.04 -0.04 1.69 1.22 1sk4A1 LYS 340 HD3 -0.24 0.05 -0.07 -0.04 1.68 1.37 1sk4A1 LYS 340 HE2 -0.05 0.01 0.02 -0.04 2.99 2.92 1sk4A1 LYS 340 HE3 -0.08 -0.02 0.01 -0.04 2.99 2.85 1sk4A1 HIS 341 H -0.13 0.41 -0.59 -0.55 8.41 7.56 1sk4A1 HIS 341 HA -0.01 0.07 0.13 -0.75 4.63 4.07 1sk4A1 HIS 341 HB2 -0.00 -0.05 0.04 -0.04 3.26 3.21 1sk4A1 HIS 341 HB3 0.01 0.28 -0.16 -0.04 3.20 3.29 1sk4A1 HIS 341 HD2 -0.04 -0.02 -0.01 -0.04 6.97 6.85 1sk4A1 HIS 341 HE1 0.10 0.16 -0.03 -0.04 7.75 7.94