============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 29 rings ring int. center anis. iso. TRP 14 1.040 42.375 24.286 32.741 -99.200 -91.000 TRP6 14 1.020 41.369 22.149 32.866 -99.200 -91.000 PHE 21 1.000 41.259 23.970 40.929 -99.200 -91.000 HIS 26 0.900 30.539 15.434 45.462 -99.200 -91.000 HIS 27 0.900 29.895 7.650 47.971 -99.200 -91.000 HIS 39 0.900 36.895 9.011 43.346 -99.200 -91.000 TYR 41 0.840 40.987 15.704 40.618 -99.200 -91.000 TYR 49 0.840 38.316 31.886 43.319 -99.200 -91.000 PHE 53 1.000 41.794 27.567 36.884 -99.200 -91.000 TRP 61 1.040 35.007 29.849 39.401 -99.200 -91.000 TRP6 61 1.020 33.291 28.214 39.409 -99.200 -91.000 TYR 63 0.840 44.504 28.434 33.001 -99.200 -91.000 HIS 72 0.900 46.494 34.769 23.684 -99.200 -91.000 TRP 74 1.040 41.638 30.278 25.976 -99.200 -91.000 TRP6 74 1.020 43.748 30.522 27.019 -99.200 -91.000 HIS 77 0.900 34.137 24.181 34.355 -99.200 -91.000 PHE 81 1.000 36.443 19.513 26.169 -99.200 -91.000 HIS 97 0.900 30.786 21.191 34.924 -99.200 -91.000 HIS 100 0.900 24.249 16.275 35.354 -99.200 -91.000 HIS 105 0.900 36.970 24.319 37.234 -99.200 -91.000 HIS 109 0.900 34.294 13.705 37.329 -99.200 -91.000 TRP 112 1.040 34.290 21.403 22.231 -99.200 -91.000 TRP6 112 1.020 34.237 23.341 23.595 -99.200 -91.000 TRP 123 1.040 14.914 17.073 32.585 -99.200 -91.000 TRP6 123 1.020 15.980 18.972 31.658 -99.200 -91.000 HIS 133 0.900 22.853 11.817 26.359 -99.200 -91.000 TYR 144 0.840 14.732 9.070 35.076 -99.200 -91.000 HIS 159 0.900 -16.063 23.851 19.749 -99.200 -91.000 PHE 160 1.000 -9.736 22.939 21.238 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1cz0B1 ALA 202 HA -0.70 0.01 0.11 -0.75 4.34 3.00 1cz0B1 ALA 202 HB3 -0.13 -0.04 0.08 -0.04 1.41 1.28 1cz0B1 LEU 203 H -0.02 -0.07 0.11 -0.55 8.37 7.84 1cz0B1 LEU 203 HA 0.05 0.32 1.00 -0.75 4.35 4.96 1cz0B1 LEU 203 HB2 0.03 -0.08 0.11 -0.04 1.64 1.66 1cz0B1 LEU 203 HB3 0.03 -0.01 -0.02 -0.04 1.64 1.60 1cz0B1 LEU 203 HG 0.09 0.12 -0.12 -0.04 1.64 1.69 1cz0B1 LEU 203 HD13 0.08 -0.01 -0.04 -0.04 0.93 0.92 1cz0B1 LEU 203 HD23 0.05 0.00 0.01 -0.04 0.89 0.91 1cz0B1 THR 204 H -0.00 -0.03 0.13 -0.55 8.28 7.84 1cz0B1 THR 204 HA 0.00 0.24 0.62 -0.75 4.39 4.50 1cz0B1 THR 204 HB -0.00 0.02 0.15 -0.04 4.32 4.44 1cz0B1 THR 204 HG23 0.00 0.03 0.06 -0.04 1.22 1.28 1cz0B1 ASN 205 H -0.01 0.20 0.20 -0.55 8.53 8.38 1cz0B1 ASN 205 HA -0.03 0.18 0.40 -0.75 4.76 4.55 1cz0B1 ASN 205 HB2 -0.01 0.02 0.19 -0.04 2.88 3.04 1cz0B1 ASN 205 HB3 -0.02 0.01 0.02 -0.04 2.79 2.75 1cz0B1 ASN 205 HD21 -0.04 0.06 0.01 -0.04 7.03 7.03 1cz0B1 ASN 205 HD22 -0.04 -0.05 -0.07 -0.04 7.74 7.55 1cz0B1 ALA 206 H -0.02 0.07 -0.15 -0.55 8.40 7.75 1cz0B1 ALA 206 HA -0.03 0.14 0.47 -0.75 4.34 4.17 1cz0B1 ALA 206 HB3 -0.02 0.02 0.03 -0.04 1.41 1.41 1cz0B1 GLN 207 H -0.02 0.12 -0.49 -0.55 8.47 7.53 1cz0B1 GLN 207 HA -0.02 0.12 0.53 -0.75 4.36 4.23 1cz0B1 GLN 207 HB2 -0.02 -0.11 0.11 -0.04 2.15 2.09 1cz0B1 GLN 207 HB3 -0.03 0.18 -0.08 -0.04 2.02 2.05 1cz0B1 GLN 207 HG2 -0.01 0.07 0.02 -0.04 2.40 2.44 1cz0B1 GLN 207 HG3 -0.01 0.00 -0.04 -0.04 2.39 2.30 1cz0B1 GLN 207 HE21 0.00 0.01 0.01 -0.04 6.97 6.95 1cz0B1 GLN 207 HE22 -0.00 0.07 -0.02 -0.04 7.69 7.70 1cz0B1 ILE 208 H -0.05 0.44 -0.15 -0.55 8.25 7.94 1cz0B1 ILE 208 HA -0.12 0.15 0.33 -0.75 4.18 3.78 1cz0B1 ILE 208 HB -0.09 0.04 0.09 -0.04 1.89 1.89 1cz0B1 ILE 208 HG12 -0.04 0.11 -0.20 -0.04 1.49 1.32 1cz0B1 ILE 208 HG13 -0.05 0.00 -0.16 -0.04 1.21 0.96 1cz0B1 ILE 208 HG23 -0.19 0.00 -0.22 -0.04 0.93 0.47 1cz0B1 ILE 208 HD13 -0.03 0.05 -0.14 -0.04 0.88 0.72 1cz0B1 LEU 209 H -0.08 0.43 -0.14 -0.55 8.37 8.03 1cz0B1 LEU 209 HA -0.12 0.04 0.30 -0.75 4.35 3.82 1cz0B1 LEU 209 HB2 -0.05 0.07 0.04 -0.04 1.64 1.65 1cz0B1 LEU 209 HB3 -0.06 -0.01 0.01 -0.04 1.64 1.53 1cz0B1 LEU 209 HG -0.06 0.32 0.13 -0.04 1.64 1.99 1cz0B1 LEU 209 HD13 -0.05 -0.02 -0.01 -0.04 0.93 0.81 1cz0B1 LEU 209 HD23 -0.09 -0.02 -0.00 -0.04 0.89 0.74 1cz0B1 ALA 210 H -0.05 0.25 -0.63 -0.55 8.40 7.42 1cz0B1 ALA 210 HA -0.03 0.01 0.44 -0.75 4.34 4.01 1cz0B1 ALA 210 HB3 -0.01 0.06 0.09 -0.04 1.41 1.51 1cz0B1 VAL 211 H -0.08 0.50 -0.18 -0.55 8.24 7.92 1cz0B1 VAL 211 HA 0.05 0.02 0.46 -0.75 4.13 3.90 1cz0B1 VAL 211 HB -0.30 0.16 0.15 -0.04 2.12 2.10 1cz0B1 VAL 211 HG13 -0.56 -0.02 -0.14 -0.04 0.97 0.20 1cz0B1 VAL 211 HG23 0.05 0.06 -0.00 -0.04 0.95 1.01 1cz0B1 ILE 212 H -0.18 0.47 -0.15 -0.55 8.25 7.85 1cz0B1 ILE 212 HA -0.29 0.04 0.38 -0.75 4.18 3.55 1cz0B1 ILE 212 HB -0.19 0.07 0.09 -0.04 1.89 1.82 1cz0B1 ILE 212 HG12 -0.52 0.10 -0.12 -0.04 1.49 0.91 1cz0B1 ILE 212 HG13 -0.36 0.06 -0.06 -0.04 1.21 0.81 1cz0B1 ILE 212 HG23 -0.24 -0.01 -0.12 -0.04 0.93 0.51 1cz0B1 ILE 212 HD13 -0.31 -0.04 -0.08 -0.04 0.88 0.41 1cz0B1 ASP 213 H -0.06 0.48 -0.18 -0.55 8.40 8.10 1cz0B1 ASP 213 HA -0.02 0.04 0.43 -0.75 4.63 4.33 1cz0B1 ASP 213 HB2 -0.02 0.08 0.16 -0.04 2.71 2.88 1cz0B1 ASP 213 HB3 -0.02 -0.04 -0.00 -0.04 2.70 2.60 1cz0B1 SER 214 H 0.04 0.47 -0.16 -0.55 8.46 8.26 1cz0B1 SER 214 HA 0.04 0.03 0.44 -0.75 4.49 4.25 1cz0B1 SER 214 HB2 0.14 -0.03 0.03 -0.04 3.95 4.05 1cz0B1 SER 214 HB3 0.07 -0.01 0.11 -0.04 3.93 4.06 1cz0B1 TRP 215 H 0.15 0.36 -0.37 -0.55 7.97 7.56 1cz0B1 TRP 215 HA -0.37 0.04 0.41 -0.75 4.62 3.94 1cz0B1 TRP 215 HB2 -0.58 0.12 0.11 -0.04 3.23 2.84 1cz0B1 TRP 215 HB3 -0.33 0.10 0.15 -0.04 3.23 3.11 1cz0B1 TRP 215 HD1 -1.75 -0.04 -0.02 -0.04 7.22 5.36 1cz0B1 TRP 215 HE1 0.02 0.21 0.09 -0.04 10.20 10.48 1cz0B1 TRP 215 HE3 -0.26 0.04 -0.13 -0.04 7.59 7.20 1cz0B1 TRP 215 HZ2 0.08 0.08 0.09 -0.04 7.44 7.65 1cz0B1 TRP 215 HZ3 -0.24 -0.05 0.02 -0.04 7.13 6.82 1cz0B1 TRP 215 HH2 -0.10 0.17 0.04 -0.04 7.19 7.26 1cz0B1 GLU 216 H 0.21 0.56 -0.09 -0.55 8.60 8.73 1cz0B1 GLU 216 HA -0.17 0.02 0.37 -0.75 4.29 3.75 1cz0B1 GLU 216 HB2 -0.00 0.10 0.16 -0.04 2.09 2.30 1cz0B1 GLU 216 HB3 -0.06 -0.05 0.01 -0.04 1.99 1.85 1cz0B1 GLU 216 HG2 0.29 -0.05 0.06 -0.04 2.34 2.60 1cz0B1 GLU 216 HG3 0.13 0.33 0.12 -0.04 2.34 2.87 1cz0B1 GLU 217 H -0.05 0.47 -0.30 -0.55 8.60 8.18 1cz0B1 GLU 217 HA -0.10 -0.00 0.36 -0.75 4.29 3.80 1cz0B1 GLU 217 HB2 -0.03 -0.04 0.10 -0.04 2.09 2.08 1cz0B1 GLU 217 HB3 -0.02 0.10 0.21 -0.04 1.99 2.24 1cz0B1 GLU 217 HG2 -0.01 -0.07 -0.02 -0.04 2.34 2.21 1cz0B1 GLU 217 HG3 -0.03 0.04 -0.36 -0.04 2.34 1.95 1cz0B1 THR 218 H -0.14 0.51 -0.15 -0.55 8.28 7.95 1cz0B1 THR 218 HA -0.09 0.02 0.52 -0.75 4.39 4.08 1cz0B1 THR 218 HB -0.05 0.10 0.16 -0.04 4.32 4.48 1cz0B1 THR 218 HG23 0.14 -0.00 -0.06 -0.04 1.22 1.25 1cz0B1 VAL 219 H -0.70 0.66 0.02 -0.55 8.24 7.67 1cz0B1 VAL 219 HA -2.24 0.03 0.42 -0.75 4.13 1.59 1cz0B1 VAL 219 HB -1.08 0.06 0.09 -0.04 2.12 1.16 1cz0B1 VAL 219 HG13 -0.76 0.02 -0.14 -0.04 0.97 0.04 1cz0B1 VAL 219 HG23 -1.80 0.03 0.02 -0.04 0.95 -0.84 1cz0B1 GLY 220 H -0.38 0.52 -0.37 -0.55 8.43 7.65 1cz0B1 GLY 220 HA2 -0.15 -0.04 0.35 -0.51 4.01 3.66 1cz0B1 GLY 220 HA3 -0.15 0.02 0.29 -0.51 4.01 3.66 1cz0B1 GLN 221 H -0.21 0.32 -0.83 -0.55 8.47 7.20 1cz0B1 GLN 221 HA 0.00 0.12 0.86 -0.75 4.36 4.60 1cz0B1 GLN 221 HB2 -0.02 0.18 0.10 -0.04 2.15 2.37 1cz0B1 GLN 221 HB3 0.02 -0.10 0.09 -0.04 2.02 1.99 1cz0B1 GLN 221 HG2 -0.05 0.17 -0.07 -0.04 2.40 2.41 1cz0B1 GLN 221 HG3 -0.01 -0.12 0.01 -0.04 2.39 2.23 1cz0B1 GLN 221 HE21 -0.01 -0.05 0.03 -0.04 6.97 6.90 1cz0B1 GLN 221 HE22 -0.00 -0.04 0.06 -0.04 7.69 7.66 1cz0B1 PHE 222 H -0.02 0.33 -0.09 -0.55 8.34 8.01 1cz0B1 PHE 222 HA -0.12 0.04 0.42 -0.75 4.62 4.20 1cz0B1 PHE 222 HB2 -0.05 0.04 -0.04 -0.04 3.15 3.05 1cz0B1 PHE 222 HB3 -0.13 0.14 -0.30 -0.04 3.06 2.73 1cz0B1 PHE 222 HD2 -0.25 -0.00 -0.18 -0.04 7.28 6.81 1cz0B1 PHE 222 HE2 -0.84 -0.06 -0.03 -0.04 7.38 6.42 1cz0B1 PHE 222 HZ -1.77 -0.10 -0.12 -0.04 7.32 5.29 1cz0B1 PRO 223 HA -0.07 0.01 0.41 -0.51 4.44 4.29 1cz0B1 PRO 223 HB2 -0.06 -0.03 0.02 -0.04 2.28 2.17 1cz0B1 PRO 223 HB3 -0.06 -0.02 0.07 -0.04 2.02 1.97 1cz0B1 PRO 223 HG2 -0.08 -0.02 0.10 -0.04 2.03 1.99 1cz0B1 PRO 223 HG3 -0.05 0.02 0.12 -0.04 2.03 2.07 1cz0B1 PRO 223 HD2 -0.13 0.37 0.25 -0.04 3.68 4.13 1cz0B1 PRO 223 HD3 -0.06 0.11 0.27 -0.04 3.65 3.93 1cz0B1 VAL 224 H -0.16 0.10 0.16 -0.55 8.24 7.79 1cz0B1 VAL 224 HA -0.34 0.29 0.85 -0.75 4.13 4.18 1cz0B1 VAL 224 HB -0.25 -0.06 0.15 -0.04 2.12 1.91 1cz0B1 VAL 224 HG13 -0.24 -0.03 -0.28 -0.04 0.97 0.38 1cz0B1 VAL 224 HG23 -1.04 0.04 -0.10 -0.04 0.95 -0.20 1cz0B1 ILE 225 H -0.08 0.68 0.30 -0.55 8.25 8.59 1cz0B1 ILE 225 HA -0.12 0.13 0.97 -0.75 4.18 4.40 1cz0B1 ILE 225 HB -0.03 -0.04 0.06 -0.04 1.89 1.84 1cz0B1 ILE 225 HG12 -0.05 0.09 -0.28 -0.04 1.49 1.21 1cz0B1 ILE 225 HG13 -0.01 -0.02 -0.09 -0.04 1.21 1.05 1cz0B1 ILE 225 HG23 -0.33 0.01 -0.13 -0.04 0.93 0.44 1cz0B1 ILE 225 HD13 -0.06 0.03 -0.18 -0.04 0.88 0.63 1cz0B1 THR 226 H -0.16 0.14 0.18 -0.55 8.28 7.88 1cz0B1 THR 226 HA -0.17 0.21 0.72 -0.75 4.39 4.39 1cz0B1 THR 226 HB -0.11 -0.03 0.16 -0.04 4.32 4.29 1cz0B1 THR 226 HG23 -0.35 -0.01 -0.18 -0.04 1.22 0.64 1cz0B1 HIS 227 H -0.23 0.72 0.39 -0.55 8.41 8.74 1cz0B1 HIS 227 HA -0.14 0.14 0.96 -0.75 4.63 4.83 1cz0B1 HIS 227 HB2 -0.07 -0.05 0.09 -0.04 3.26 3.19 1cz0B1 HIS 227 HB3 -0.05 0.07 -0.07 -0.04 3.20 3.11 1cz0B1 HIS 227 HD2 0.02 -0.06 -0.10 -0.04 6.97 6.78 1cz0B1 HIS 227 HE1 0.00 -0.03 -0.06 -0.04 7.75 7.62 1cz0B1 HIS 228 H 0.01 0.16 0.17 -0.55 8.41 8.20 1cz0B1 HIS 228 HA -0.00 0.31 0.94 -0.75 4.63 5.11 1cz0B1 HIS 228 HB2 0.02 -0.03 0.15 -0.04 3.26 3.35 1cz0B1 HIS 228 HB3 0.01 0.04 0.06 -0.04 3.20 3.26 1cz0B1 HIS 228 HD2 0.00 0.01 0.01 -0.04 6.97 6.95 1cz0B1 HIS 228 HE1 0.00 -0.01 -0.08 -0.04 7.75 7.62 1cz0B1 VAL 229 H 0.06 0.47 0.26 -0.55 8.24 8.49 1cz0B1 VAL 229 HA 0.04 0.23 1.00 -0.75 4.13 4.65 1cz0B1 VAL 229 HB 0.00 0.13 0.01 -0.04 2.12 2.22 1cz0B1 VAL 229 HG13 0.00 0.01 -0.39 -0.04 0.97 0.55 1cz0B1 VAL 229 HG23 -0.01 -0.02 -0.17 -0.04 0.95 0.71 1cz0B1 PRO 230 HA 0.01 0.15 0.64 -0.51 4.44 4.73 1cz0B1 PRO 230 HB2 0.01 -0.03 0.02 -0.04 2.28 2.23 1cz0B1 PRO 230 HB3 0.02 0.02 0.11 -0.04 2.02 2.13 1cz0B1 PRO 230 HG2 -0.01 0.11 0.11 -0.04 2.03 2.20 1cz0B1 PRO 230 HG3 0.01 0.08 0.07 -0.04 2.03 2.15 1cz0B1 PRO 230 HD2 0.00 0.14 0.25 -0.04 3.68 4.03 1cz0B1 PRO 230 HD3 0.02 0.14 0.19 -0.04 3.65 3.95 1cz0B1 LEU 231 H 0.00 0.66 0.34 -0.55 8.37 8.82 1cz0B1 LEU 231 HA -0.01 0.11 0.88 -0.75 4.35 4.57 1cz0B1 LEU 231 HB2 -0.00 0.06 -0.14 -0.04 1.64 1.52 1cz0B1 LEU 231 HB3 -0.01 -0.09 -0.02 -0.04 1.64 1.49 1cz0B1 LEU 231 HG 0.01 -0.01 -0.22 -0.04 1.64 1.38 1cz0B1 LEU 231 HD13 0.01 -0.02 -0.28 -0.04 0.93 0.60 1cz0B1 LEU 231 HD23 -0.00 -0.01 -0.07 -0.04 0.89 0.77 1cz0B1 GLY 232 H -0.02 0.02 0.06 -0.55 8.43 7.95 1cz0B1 GLY 232 HA2 -0.06 0.04 0.35 -0.51 4.01 3.83 1cz0B1 GLY 232 HA3 -0.08 0.26 0.63 -0.51 4.01 4.30 1cz0B1 GLY 233 H -0.02 0.17 0.14 -0.55 8.43 8.18 1cz0B1 GLY 233 HA2 0.01 0.02 0.38 -0.51 4.01 3.90 1cz0B1 GLY 233 HA3 -0.00 0.27 0.45 -0.51 4.01 4.21 1cz0B1 GLY 234 H 0.01 -0.01 -0.39 -0.55 8.43 7.49 1cz0B1 GLY 234 HA2 0.02 -0.01 0.26 -0.51 4.01 3.77 1cz0B1 GLY 234 HA3 0.01 0.11 0.48 -0.51 4.01 4.11 1cz0B1 LEU 235 H 0.00 0.35 -0.36 -0.55 8.37 7.82 1cz0B1 LEU 235 HA 0.01 0.16 0.76 -0.75 4.35 4.52 1cz0B1 LEU 235 HB2 0.00 0.07 -0.01 -0.04 1.64 1.66 1cz0B1 LEU 235 HB3 0.01 0.00 0.02 -0.04 1.64 1.63 1cz0B1 LEU 235 HG 0.00 0.12 -0.17 -0.04 1.64 1.56 1cz0B1 LEU 235 HD13 0.00 -0.00 -0.03 -0.04 0.93 0.87 1cz0B1 LEU 235 HD23 0.01 0.01 -0.05 -0.04 0.89 0.81 1cz0B1 GLN 236 H 0.01 0.21 0.19 -0.55 8.47 8.34 1cz0B1 GLN 236 HA 0.02 0.22 1.08 -0.75 4.36 4.93 1cz0B1 GLN 236 HB2 0.02 -0.01 -0.16 -0.04 2.15 1.95 1cz0B1 GLN 236 HB3 0.02 -0.04 0.05 -0.04 2.02 2.01 1cz0B1 GLN 236 HG2 0.07 0.10 -0.09 -0.04 2.40 2.45 1cz0B1 GLN 236 HG3 0.05 0.05 -0.16 -0.04 2.39 2.28 1cz0B1 GLN 236 HE21 -0.10 -0.03 -0.05 -0.04 6.97 6.75 1cz0B1 GLN 236 HE22 -0.01 0.02 -0.08 -0.04 7.69 7.58 1cz0B1 GLY 237 H 0.03 0.70 0.33 -0.55 8.43 8.95 1cz0B1 GLY 237 HA2 0.04 0.18 0.95 -0.51 4.01 4.67 1cz0B1 GLY 237 HA3 0.02 0.07 0.32 -0.51 4.01 3.90 1cz0B1 THR 238 H 0.00 0.23 0.17 -0.55 8.28 8.13 1cz0B1 THR 238 HA -0.11 0.26 1.05 -0.75 4.39 4.83 1cz0B1 THR 238 HB -0.00 -0.03 0.09 -0.04 4.32 4.33 1cz0B1 THR 238 HG23 -0.35 -0.01 -0.23 -0.04 1.22 0.58 1cz0B1 LEU 239 H -0.19 0.79 0.36 -0.55 8.37 8.78 1cz0B1 LEU 239 HA -0.08 0.16 0.89 -0.75 4.35 4.56 1cz0B1 LEU 239 HB2 -0.06 0.11 0.08 -0.04 1.64 1.73 1cz0B1 LEU 239 HB3 0.03 -0.05 -0.09 -0.04 1.64 1.49 1cz0B1 LEU 239 HG -0.51 -0.05 -0.06 -0.04 1.64 0.98 1cz0B1 LEU 239 HD13 -0.08 0.00 -0.12 -0.04 0.93 0.70 1cz0B1 LEU 239 HD23 -0.13 0.01 -0.14 -0.04 0.89 0.59 1cz0B1 HIS 240 H 0.25 0.20 0.07 -0.55 8.41 8.38 1cz0B1 HIS 240 HA 0.03 0.25 0.88 -0.75 4.63 5.04 1cz0B1 HIS 240 HB2 0.11 -0.02 0.12 -0.04 3.26 3.43 1cz0B1 HIS 240 HB3 -0.02 0.04 -0.09 -0.04 3.20 3.09 1cz0B1 HIS 240 HD2 -0.06 0.00 -0.15 -0.04 6.97 6.71 1cz0B1 HIS 240 HE1 0.03 0.01 -0.10 -0.04 7.75 7.64 1cz0B1 CYS 241 H 0.18 0.58 0.15 -0.55 8.50 8.86 1cz0B1 CYS 241 HA 0.23 0.05 0.72 -0.75 4.58 4.83 1cz0B1 CYS 241 HB2 0.28 0.08 0.07 -0.04 2.97 3.36 1cz0B1 CYS 241 HB3 0.23 -0.05 -0.10 -0.04 2.97 3.02 1cz0B1 TYR 242 H 0.33 0.01 0.15 -0.55 8.29 8.23 1cz0B1 TYR 242 HA 0.04 0.33 0.61 -0.75 4.56 4.79 1cz0B1 TYR 242 HB2 -0.06 -0.25 0.17 -0.04 3.06 2.87 1cz0B1 TYR 242 HB3 -0.07 0.24 0.01 -0.04 2.98 3.12 1cz0B1 TYR 242 HD2 -0.12 0.06 -0.04 -0.04 7.15 7.01 1cz0B1 TYR 242 HE2 -0.08 0.07 -0.03 -0.04 6.85 6.78 1cz0B1 GLU 243 H 0.06 0.56 0.04 -0.55 8.60 8.71 1cz0B1 GLU 243 HA 0.10 0.18 0.68 -0.75 4.29 4.49 1cz0B1 GLU 243 HB2 0.00 0.05 -0.01 -0.04 2.09 2.09 1cz0B1 GLU 243 HB3 -0.01 0.08 -0.19 -0.04 1.99 1.83 1cz0B1 GLU 243 HG2 0.11 -0.09 -0.34 -0.04 2.34 1.97 1cz0B1 GLU 243 HG3 0.12 -0.06 -0.36 -0.04 2.34 2.00 1cz0B1 ILE 244 H -0.20 0.54 0.23 -0.55 8.25 8.27 1cz0B1 ILE 244 HA -1.55 0.09 0.46 -0.75 4.18 2.42 1cz0B1 ILE 244 HB -0.86 0.04 0.13 -0.04 1.89 1.17 1cz0B1 ILE 244 HG12 -0.72 0.05 -0.05 -0.04 1.49 0.72 1cz0B1 ILE 244 HG13 -1.30 0.09 0.07 -0.04 1.21 0.03 1cz0B1 ILE 244 HG23 -1.20 0.01 -0.08 -0.04 0.93 -0.37 1cz0B1 ILE 244 HD13 -1.22 -0.05 -0.10 -0.04 0.88 -0.53 1cz0B1 PRO 245 HA -0.11 0.01 0.47 -0.51 4.44 4.30 1cz0B1 PRO 245 HB2 -0.12 0.11 0.00 -0.04 2.28 2.23 1cz0B1 PRO 245 HB3 -0.12 -0.04 0.17 -0.04 2.02 1.98 1cz0B1 PRO 245 HG2 -0.24 0.13 0.23 -0.04 2.03 2.12 1cz0B1 PRO 245 HG3 -0.25 0.02 0.18 -0.04 2.03 1.94 1cz0B1 PRO 245 HD2 -0.48 -0.00 0.31 -0.04 3.68 3.47 1cz0B1 PRO 245 HD3 -1.04 0.16 0.33 -0.04 3.65 3.06 1cz0B1 LEU 246 H 0.01 0.08 0.16 -0.55 8.37 8.08 1cz0B1 LEU 246 HA 0.20 0.14 0.46 -0.75 4.35 4.40 1cz0B1 LEU 246 HB2 0.04 -0.03 0.13 -0.04 1.64 1.74 1cz0B1 LEU 246 HB3 0.09 -0.02 0.02 -0.04 1.64 1.69 1cz0B1 LEU 246 HG 0.06 0.04 0.03 -0.04 1.64 1.73 1cz0B1 LEU 246 HD13 0.04 -0.01 0.02 -0.04 0.93 0.94 1cz0B1 LEU 246 HD23 0.12 0.00 0.04 -0.04 0.89 1.01 1cz0B1 ALA 247 H 0.01 0.19 -0.13 -0.55 8.40 7.91 1cz0B1 ALA 247 HA 0.16 0.12 0.65 -0.75 4.34 4.52 1cz0B1 ALA 247 HB3 -0.00 0.00 -0.05 -0.04 1.41 1.32 1cz0B1 ALA 248 H -0.22 0.07 0.08 -0.55 8.40 7.79 1cz0B1 ALA 248 HA -1.09 -0.06 0.23 -0.75 4.34 2.67 1cz0B1 ALA 248 HB3 -0.15 -0.00 0.11 -0.04 1.41 1.33 1cz0B1 PRO 249 HA -0.24 -0.05 0.44 -0.51 4.44 4.07 1cz0B1 PRO 249 HB2 -0.04 -0.01 -0.04 -0.04 2.28 2.15 1cz0B1 PRO 249 HB3 -0.05 0.00 0.10 -0.04 2.02 2.03 1cz0B1 PRO 249 HG2 -0.08 0.07 0.10 -0.04 2.03 2.07 1cz0B1 PRO 249 HG3 -0.05 0.01 0.09 -0.04 2.03 2.03 1cz0B1 PRO 249 HD2 -0.11 0.14 0.33 -0.04 3.68 4.00 1cz0B1 PRO 249 HD3 -0.09 0.05 0.20 -0.04 3.65 3.78 1cz0B1 TYR 250 H -0.04 0.09 0.16 -0.55 8.29 7.96 1cz0B1 TYR 250 HA -0.19 0.26 0.75 -0.75 4.56 4.62 1cz0B1 TYR 250 HB2 0.05 0.05 -0.04 -0.04 3.06 3.08 1cz0B1 TYR 250 HB3 -0.31 0.04 -0.02 -0.04 2.98 2.65 1cz0B1 TYR 250 HD2 0.00 0.18 -0.11 -0.04 7.15 7.17 1cz0B1 TYR 250 HE2 0.15 0.05 -0.29 -0.04 6.85 6.72 1cz0B1 GLY 251 H 0.16 0.00 0.08 -0.55 8.43 8.12 1cz0B1 GLY 251 HA2 0.14 0.03 0.29 -0.51 4.01 3.95 1cz0B1 GLY 251 HA3 0.28 0.27 0.64 -0.51 4.01 4.69 1cz0B1 VAL 252 H 0.17 0.18 0.13 -0.55 8.24 8.17 1cz0B1 VAL 252 HA 0.13 -0.03 0.45 -0.75 4.13 3.93 1cz0B1 VAL 252 HB 0.13 0.05 0.19 -0.04 2.12 2.45 1cz0B1 VAL 252 HG13 0.07 0.01 -0.08 -0.04 0.97 0.92 1cz0B1 VAL 252 HG23 0.07 0.00 0.09 -0.04 0.95 1.08 1cz0B1 GLY 253 H 0.09 0.11 0.27 -0.55 8.43 8.35 1cz0B1 GLY 253 HA2 -0.12 0.02 0.46 -0.51 4.01 3.86 1cz0B1 GLY 253 HA3 -0.24 0.19 0.81 -0.51 4.01 4.26 1cz0B1 PHE 254 H 0.38 0.50 -0.10 -0.55 8.34 8.56 1cz0B1 PHE 254 HA 0.26 0.35 1.06 -0.75 4.62 5.54 1cz0B1 PHE 254 HB2 0.19 0.02 -0.07 -0.04 3.15 3.24 1cz0B1 PHE 254 HB3 0.10 -0.03 -0.11 -0.04 3.06 2.97 1cz0B1 PHE 254 HD2 0.17 -0.04 -0.28 -0.04 7.28 7.10 1cz0B1 PHE 254 HE2 -0.11 0.01 -0.08 -0.04 7.38 7.16 1cz0B1 PHE 254 HZ -1.22 0.02 -0.03 -0.04 7.32 6.05 1cz0B1 ALA 255 H 0.31 0.53 0.38 -0.55 8.40 9.08 1cz0B1 ALA 255 HA 0.31 0.08 0.76 -0.75 4.34 4.73 1cz0B1 ALA 255 HB3 0.15 0.01 -0.06 -0.04 1.41 1.47 1cz0B1 LYS 256 H 0.15 0.14 0.14 -0.55 8.42 8.30 1cz0B1 LYS 256 HA -0.03 0.14 0.92 -0.75 4.32 4.59 1cz0B1 LYS 256 HB2 -0.18 0.05 0.06 -0.04 1.87 1.76 1cz0B1 LYS 256 HB3 0.08 -0.06 0.17 -0.04 1.79 1.93 1cz0B1 LYS 256 HG2 -0.14 -0.17 -0.33 -0.04 1.46 0.78 1cz0B1 LYS 256 HG3 -0.52 0.26 0.09 -0.04 1.46 1.25 1cz0B1 LYS 256 HD2 0.11 -0.10 -0.03 -0.04 1.69 1.63 1cz0B1 LYS 256 HD3 -0.05 -0.03 -0.14 -0.04 1.68 1.41 1cz0B1 LYS 256 HE2 0.06 0.17 0.02 -0.04 2.99 3.20 1cz0B1 LYS 256 HE3 0.23 -0.07 -0.05 -0.04 2.99 3.06 1cz0B1 ASN 257 H -0.12 0.28 0.11 -0.55 8.53 8.25 1cz0B1 ASN 257 HA -0.02 0.20 0.84 -0.75 4.76 5.03 1cz0B1 ASN 257 HB2 -0.00 -0.01 0.08 -0.04 2.88 2.92 1cz0B1 ASN 257 HB3 0.03 0.00 -0.09 -0.04 2.79 2.69 1cz0B1 ASN 257 HD21 0.05 -0.02 -0.14 -0.04 7.03 6.88 1cz0B1 ASN 257 HD22 0.02 0.01 -0.09 -0.04 7.74 7.63 1cz0B1 GLY 258 H -0.28 0.40 0.02 -0.55 8.43 8.02 1cz0B1 GLY 258 HA2 -0.11 0.15 0.45 -0.51 4.01 3.99 1cz0B1 GLY 258 HA3 -0.16 -0.00 0.29 -0.51 4.01 3.63 1cz0B1 PRO 259 HA -0.09 0.09 0.40 -0.51 4.44 4.33 1cz0B1 PRO 259 HB2 -0.08 -0.01 0.05 -0.04 2.28 2.20 1cz0B1 PRO 259 HB3 -0.04 0.06 0.09 -0.04 2.02 2.09 1cz0B1 PRO 259 HG2 -0.05 0.04 0.08 -0.04 2.03 2.06 1cz0B1 PRO 259 HG3 -0.04 0.06 0.09 -0.04 2.03 2.10 1cz0B1 PRO 259 HD2 -0.09 0.09 0.18 -0.04 3.68 3.82 1cz0B1 PRO 259 HD3 -0.07 0.15 0.17 -0.04 3.65 3.85 1cz0B1 THR 260 H -0.27 0.03 -0.35 -0.55 8.28 7.15 1cz0B1 THR 260 HA -0.82 0.30 0.79 -0.75 4.39 3.90 1cz0B1 THR 260 HB -0.05 -0.01 0.15 -0.04 4.32 4.37 1cz0B1 THR 260 HG23 0.07 0.01 -0.12 -0.04 1.22 1.13 1cz0B1 ARG 261 H -0.88 0.55 -0.14 -0.55 8.46 7.43 1cz0B1 ARG 261 HA -0.20 0.19 0.82 -0.75 4.34 4.40 1cz0B1 ARG 261 HB2 -0.22 -0.07 -0.13 -0.04 1.90 1.43 1cz0B1 ARG 261 HB3 -0.06 0.03 -0.05 -0.04 1.80 1.67 1cz0B1 ARG 261 HG2 -0.14 -0.12 -0.28 -0.04 1.67 1.09 1cz0B1 ARG 261 HG3 -0.05 0.03 -0.09 -0.04 1.67 1.51 1cz0B1 ARG 261 HD2 -0.02 0.27 0.03 -0.04 3.22 3.46 1cz0B1 ARG 261 HD3 0.00 -0.02 -0.05 -0.04 3.22 3.11 1cz0B1 TRP 262 H 0.34 0.23 0.23 -0.55 7.97 8.23 1cz0B1 TRP 262 HA 0.08 0.11 0.97 -0.75 4.62 5.01 1cz0B1 TRP 262 HB2 0.27 -0.04 -0.03 -0.04 3.23 3.39 1cz0B1 TRP 262 HB3 0.18 0.06 0.04 -0.04 3.23 3.46 1cz0B1 TRP 262 HD1 -0.45 -0.11 -0.23 -0.04 7.22 6.40 1cz0B1 TRP 262 HE1 -0.33 0.08 -0.12 -0.04 10.20 9.80 1cz0B1 TRP 262 HE3 0.29 -0.09 -0.19 -0.04 7.59 7.55 1cz0B1 TRP 262 HZ2 0.02 0.10 -0.05 -0.04 7.44 7.46 1cz0B1 TRP 262 HZ3 0.22 0.14 -0.27 -0.04 7.13 7.19 1cz0B1 TRP 262 HH2 0.08 -0.09 -0.19 -0.04 7.19 6.94 1cz0B1 GLN 263 H 0.36 0.67 0.43 -0.55 8.47 9.38 1cz0B1 GLN 263 HA 0.33 0.06 1.08 -0.75 4.36 5.09 1cz0B1 GLN 263 HB2 0.15 -0.00 0.03 -0.04 2.15 2.29 1cz0B1 GLN 263 HB3 0.15 0.06 -0.02 -0.04 2.02 2.17 1cz0B1 GLN 263 HG2 0.17 0.01 -0.12 -0.04 2.40 2.41 1cz0B1 GLN 263 HG3 0.16 -0.09 -0.40 -0.04 2.39 2.02 1cz0B1 GLN 263 HE21 0.03 0.01 -0.10 -0.04 6.97 6.87 1cz0B1 GLN 263 HE22 0.07 -0.01 -0.15 -0.04 7.69 7.56 1cz0B1 TYR 264 H 0.39 0.62 0.27 -0.55 8.29 9.01 1cz0B1 TYR 264 HA -0.17 0.41 0.98 -0.75 4.56 5.03 1cz0B1 TYR 264 HB2 -0.04 -0.02 -0.05 -0.04 3.06 2.91 1cz0B1 TYR 264 HB3 0.28 -0.08 0.03 -0.04 2.98 3.18 1cz0B1 TYR 264 HD2 -0.74 -0.05 -0.19 -0.04 7.15 6.13 1cz0B1 TYR 264 HE2 -0.08 0.11 -0.02 -0.04 6.85 6.81 1cz0B1 LYS 265 H -0.38 0.58 0.35 -0.55 8.42 8.43 1cz0B1 LYS 265 HA -0.11 0.26 1.14 -0.75 4.32 4.86 1cz0B1 LYS 265 HB2 -0.15 0.07 0.03 -0.04 1.87 1.78 1cz0B1 LYS 265 HB3 -0.07 -0.07 -0.18 -0.04 1.79 1.42 1cz0B1 LYS 265 HG2 -0.09 0.00 -0.01 -0.04 1.46 1.33 1cz0B1 LYS 265 HG3 -0.10 -0.04 -0.35 -0.04 1.46 0.93 1cz0B1 LYS 265 HD2 -0.07 -0.02 -0.15 -0.04 1.69 1.41 1cz0B1 LYS 265 HD3 -0.04 -0.00 -0.13 -0.04 1.68 1.47 1cz0B1 LYS 265 HE2 -0.02 -0.00 -0.09 -0.04 2.99 2.84 1cz0B1 LYS 265 HE3 -0.03 -0.03 -0.10 -0.04 2.99 2.78 1cz0B1 ARG 266 H -0.09 0.61 0.37 -0.55 8.46 8.80 1cz0B1 ARG 266 HA -0.06 0.13 0.82 -0.75 4.34 4.48 1cz0B1 ARG 266 HB2 0.31 -0.01 0.00 -0.04 1.90 2.16 1cz0B1 ARG 266 HB3 0.09 0.03 -0.05 -0.04 1.80 1.83 1cz0B1 ARG 266 HG2 -0.27 0.01 -0.51 -0.04 1.67 0.86 1cz0B1 ARG 266 HG3 0.21 -0.00 -0.10 -0.04 1.67 1.74 1cz0B1 ARG 266 HD2 0.09 0.00 -0.03 -0.04 3.22 3.24 1cz0B1 ARG 266 HD3 0.04 -0.03 0.02 -0.04 3.22 3.21 1cz0B1 THR 267 H 0.01 0.22 0.12 -0.55 8.28 8.07 1cz0B1 THR 267 HA 0.03 0.11 0.56 -0.75 4.39 4.34 1cz0B1 THR 267 HB 0.01 0.04 0.12 -0.04 4.32 4.44 1cz0B1 THR 267 HG23 0.01 -0.01 -0.32 -0.04 1.22 0.87 1cz0B1 ILE 268 H 0.10 0.57 0.12 -0.55 8.25 8.50 1cz0B1 ILE 268 HA 0.03 0.22 0.81 -0.75 4.18 4.49 1cz0B1 ILE 268 HB 0.05 -0.16 0.25 -0.04 1.89 1.99 1cz0B1 ILE 268 HG12 0.04 0.13 0.02 -0.04 1.49 1.64 1cz0B1 ILE 268 HG13 -0.20 0.03 0.01 -0.04 1.21 1.01 1cz0B1 ILE 268 HG23 -0.01 -0.01 -0.02 -0.04 0.93 0.85 1cz0B1 ILE 268 HD13 0.08 0.00 -0.32 -0.04 0.88 0.60 1cz0B1 ASN 269 H 0.06 0.20 0.10 -0.55 8.53 8.34 1cz0B1 ASN 269 HA 0.02 0.25 0.81 -0.75 4.76 5.08 1cz0B1 ASN 269 HB2 0.04 -0.02 0.20 -0.04 2.88 3.06 1cz0B1 ASN 269 HB3 0.02 0.05 0.20 -0.04 2.79 3.03 1cz0B1 ASN 269 HD21 0.01 0.00 0.00 -0.04 7.03 7.01 1cz0B1 ASN 269 HD22 0.03 -0.01 0.04 -0.04 7.74 7.76 1cz0B1 GLN 270 H 0.02 0.36 -0.55 -0.55 8.47 7.76 1cz0B1 GLN 270 HA 0.01 0.04 0.18 -0.75 4.36 3.83 1cz0B1 GLN 270 HB2 0.01 0.08 -0.44 -0.04 2.15 1.76 1cz0B1 GLN 270 HB3 0.00 0.02 0.15 -0.04 2.02 2.15 1cz0B1 GLN 270 HG2 0.00 -0.01 0.04 -0.04 2.40 2.40 1cz0B1 GLN 270 HG3 0.01 -0.00 -0.05 -0.04 2.39 2.30 1cz0B1 GLN 270 HE21 0.00 -0.00 0.01 -0.04 6.97 6.93 1cz0B1 GLN 270 HE22 0.00 -0.01 0.01 -0.04 7.69 7.66 1cz0B1 VAL 271 H 0.05 -0.10 -0.70 -0.55 8.24 6.93 1cz0B1 VAL 271 HA -0.02 0.22 0.86 -0.75 4.13 4.44 1cz0B1 VAL 271 HB 0.11 -0.12 0.03 -0.04 2.12 2.10 1cz0B1 VAL 271 HG13 -0.11 0.05 -0.06 -0.04 0.97 0.81 1cz0B1 VAL 271 HG23 0.03 0.07 -0.14 -0.04 0.95 0.86 1cz0B1 VAL 272 H -0.06 0.18 0.08 -0.55 8.24 7.90 1cz0B1 VAL 272 HA 0.00 0.19 0.74 -0.75 4.13 4.31 1cz0B1 VAL 272 HB -0.05 -0.01 -0.11 -0.04 2.12 1.91 1cz0B1 VAL 272 HG13 -0.05 -0.00 0.01 -0.04 0.97 0.89 1cz0B1 VAL 272 HG23 -0.12 0.02 -0.26 -0.04 0.95 0.54 1cz0B1 HIS 273 H -0.04 0.77 0.46 -0.55 8.41 9.06 1cz0B1 HIS 273 HA -0.40 0.13 0.86 -0.75 4.63 4.47 1cz0B1 HIS 273 HB2 -0.37 0.00 0.16 -0.04 3.26 3.01 1cz0B1 HIS 273 HB3 -1.01 0.05 0.03 -0.04 3.20 2.23 1cz0B1 HIS 273 HD2 -0.07 0.06 0.01 -0.04 6.97 6.93 1cz0B1 HIS 273 HE1 -0.00 -0.10 -0.06 -0.04 7.75 7.54 1cz0B1 ARG 274 H -0.70 0.25 0.20 -0.55 8.46 7.65 1cz0B1 ARG 274 HA -0.43 0.33 1.08 -0.75 4.34 4.57 1cz0B1 ARG 274 HB2 -0.20 -0.03 -0.23 -0.04 1.90 1.40 1cz0B1 ARG 274 HB3 -0.21 -0.03 0.01 -0.04 1.80 1.52 1cz0B1 ARG 274 HG2 -0.00 -0.03 -0.21 -0.04 1.67 1.38 1cz0B1 ARG 274 HG3 0.00 0.11 -0.14 -0.04 1.67 1.60 1cz0B1 ARG 274 HD2 0.03 -0.02 -0.14 -0.04 3.22 3.04 1cz0B1 ARG 274 HD3 -0.03 -0.00 -0.16 -0.04 3.22 2.99 1cz0B1 TRP 275 H 0.32 0.69 0.36 -0.55 7.97 8.79 1cz0B1 TRP 275 HA 0.10 0.16 0.86 -0.75 4.62 4.98 1cz0B1 TRP 275 HB2 0.10 0.02 -0.06 -0.04 3.23 3.25 1cz0B1 TRP 275 HB3 0.07 -0.05 0.08 -0.04 3.23 3.29 1cz0B1 TRP 275 HD1 0.06 -0.00 -0.03 -0.04 7.22 7.21 1cz0B1 TRP 275 HE1 0.05 0.06 -0.05 -0.04 10.20 10.22 1cz0B1 TRP 275 HE3 0.18 0.15 -0.09 -0.04 7.59 7.79 1cz0B1 TRP 275 HZ2 -0.05 0.15 -0.06 -0.04 7.44 7.44 1cz0B1 TRP 275 HZ3 0.00 -0.04 -0.19 -0.04 7.13 6.86 1cz0B1 TRP 275 HH2 -0.02 -0.01 -0.07 -0.04 7.19 7.05 1cz0B1 GLY 276 H 0.35 0.15 0.18 -0.55 8.43 8.56 1cz0B1 GLY 276 HA2 0.29 0.18 0.68 -0.51 4.01 4.65 1cz0B1 GLY 276 HA3 0.30 0.03 0.43 -0.51 4.01 4.25 1cz0B1 SER 277 H 0.43 0.63 0.28 -0.55 8.46 9.26 1cz0B1 SER 277 HA 0.53 0.05 0.22 -0.75 4.49 4.53 1cz0B1 SER 277 HB2 0.80 0.07 -0.07 -0.04 3.95 4.71 1cz0B1 SER 277 HB3 0.65 -0.09 -0.39 -0.04 3.93 4.06 1cz0B1 HIS 278 H 0.41 0.01 -0.36 -0.55 8.41 7.93 1cz0B1 HIS 278 HA 0.36 0.28 0.77 -0.75 4.63 5.28 1cz0B1 HIS 278 HB2 0.25 -0.07 0.00 -0.04 3.26 3.40 1cz0B1 HIS 278 HB3 0.14 -0.00 0.04 -0.04 3.20 3.34 1cz0B1 HIS 278 HD2 -0.05 -0.03 -0.02 -0.04 6.97 6.82 1cz0B1 HIS 278 HE1 0.33 0.11 -0.01 -0.04 7.75 8.13 1cz0B1 THR 279 H 0.20 0.45 -0.16 -0.55 8.28 8.22 1cz0B1 THR 279 HA 0.15 0.17 0.64 -0.75 4.39 4.60 1cz0B1 THR 279 HB 0.17 0.04 0.03 -0.04 4.32 4.52 1cz0B1 THR 279 HG23 0.39 -0.04 0.02 -0.04 1.22 1.54 1cz0B1 VAL 280 H -0.40 0.20 -0.23 -0.55 8.24 7.27 1cz0B1 VAL 280 HA -0.75 0.01 0.24 -0.75 4.13 2.88 1cz0B1 VAL 280 HB -2.20 0.11 -0.02 -0.04 2.12 -0.02 1cz0B1 VAL 280 HG13 -0.90 -0.00 -0.19 -0.04 0.97 -0.17 1cz0B1 VAL 280 HG23 -0.43 0.01 -0.06 -0.04 0.95 0.43 1cz0B1 PRO 281 HA -0.80 0.03 0.37 -0.51 4.44 3.53 1cz0B1 PRO 281 HB2 -1.68 0.06 -0.10 -0.04 2.28 0.51 1cz0B1 PRO 281 HB3 -0.77 0.00 0.08 -0.04 2.02 1.29 1cz0B1 PRO 281 HG2 -0.70 0.10 -0.04 -0.04 2.03 1.35 1cz0B1 PRO 281 HG3 -1.57 0.03 -0.00 -0.04 2.03 0.44 1cz0B1 PRO 281 HD2 -0.76 0.24 -0.55 -0.04 3.68 2.58 1cz0B1 PRO 281 HD3 -1.69 0.07 -0.13 -0.04 3.65 1.86 1cz0B1 PHE 282 H -0.79 0.54 -0.58 -0.55 8.34 6.95 1cz0B1 PHE 282 HA -0.54 0.17 0.95 -0.75 4.62 4.45 1cz0B1 PHE 282 HB2 -2.03 0.08 -0.01 -0.04 3.15 1.16 1cz0B1 PHE 282 HB3 -1.60 -0.06 0.09 -0.04 3.06 1.45 1cz0B1 PHE 282 HD2 -0.48 0.02 -0.09 -0.04 7.28 6.69 1cz0B1 PHE 282 HE2 -0.04 0.05 -0.12 -0.04 7.38 7.23 1cz0B1 PHE 282 HZ -0.02 0.09 -0.51 -0.04 7.32 6.84 1cz0B1 LEU 283 H -0.49 0.45 -0.18 -0.55 8.37 7.61 1cz0B1 LEU 283 HA -0.25 0.08 0.33 -0.75 4.35 3.75 1cz0B1 LEU 283 HB2 -0.44 0.13 0.09 -0.04 1.64 1.38 1cz0B1 LEU 283 HB3 -0.27 -0.04 -0.06 -0.04 1.64 1.24 1cz0B1 LEU 283 HG -0.35 0.00 0.00 -0.04 1.64 1.25 1cz0B1 LEU 283 HD13 -0.45 0.01 -0.14 -0.04 0.93 0.32 1cz0B1 LEU 283 HD23 -1.12 0.01 -0.02 -0.04 0.89 -0.28 1cz0B1 LEU 284 H -0.22 0.07 -0.40 -0.55 8.37 7.28 1cz0B1 LEU 284 HA -0.07 0.18 0.74 -0.75 4.35 4.45 1cz0B1 LEU 284 HB2 -0.14 -0.01 0.01 -0.04 1.64 1.46 1cz0B1 LEU 284 HB3 -0.07 0.01 -0.02 -0.04 1.64 1.51 1cz0B1 LEU 284 HG -0.06 -0.03 0.03 -0.04 1.64 1.54 1cz0B1 LEU 284 HD13 -0.07 -0.00 -0.07 -0.04 0.93 0.74 1cz0B1 LEU 284 HD23 -0.10 -0.01 -0.04 -0.04 0.89 0.70 1cz0B1 GLU 285 H -0.14 0.30 -0.25 -0.55 8.60 7.97 1cz0B1 GLU 285 HA 0.03 0.08 0.62 -0.75 4.29 4.27 1cz0B1 GLU 285 HB2 -0.13 0.12 0.02 -0.04 2.09 2.06 1cz0B1 GLU 285 HB3 0.14 0.01 0.13 -0.04 1.99 2.23 1cz0B1 GLU 285 HG2 -0.09 -0.15 -0.04 -0.04 2.34 2.02 1cz0B1 GLU 285 HG3 -0.06 0.00 0.03 -0.04 2.34 2.27 1cz0B1 PRO 286 HA 0.11 0.04 0.53 -0.51 4.44 4.61 1cz0B1 PRO 286 HB2 0.10 0.10 0.11 -0.04 2.28 2.55 1cz0B1 PRO 286 HB3 0.07 -0.01 0.16 -0.04 2.02 2.19 1cz0B1 PRO 286 HG2 0.07 0.02 0.13 -0.04 2.03 2.20 1cz0B1 PRO 286 HG3 0.06 0.04 0.11 -0.04 2.03 2.21 1cz0B1 PRO 286 HD2 0.17 0.09 0.21 -0.04 3.68 4.11 1cz0B1 PRO 286 HD3 0.08 0.12 0.24 -0.04 3.65 4.06 1cz0B1 ASP 287 H 0.14 0.11 0.17 -0.55 8.40 8.26 1cz0B1 ASP 287 HA 0.39 0.22 0.60 -0.75 4.63 5.08 1cz0B1 ASP 287 HB2 0.19 -0.02 0.19 -0.04 2.71 3.02 1cz0B1 ASP 287 HB3 0.22 0.11 0.09 -0.04 2.70 3.08 1cz0B1 ASN 288 H 0.05 0.19 -0.31 -0.55 8.53 7.91 1cz0B1 ASN 288 HA -0.10 0.18 0.67 -0.75 4.76 4.76 1cz0B1 ASN 288 HB2 -0.03 0.03 -0.18 -0.04 2.88 2.66 1cz0B1 ASN 288 HB3 -0.00 0.04 -0.36 -0.04 2.79 2.43 1cz0B1 ASN 288 HD21 0.02 0.02 -0.07 -0.04 7.03 6.96 1cz0B1 ASN 288 HD22 0.04 -0.07 -0.12 -0.04 7.74 7.55 1cz0B1 ILE 289 H -0.06 0.71 0.19 -0.55 8.25 8.54 1cz0B1 ILE 289 HA -0.02 0.12 0.75 -0.75 4.18 4.28 1cz0B1 ILE 289 HB -0.05 0.14 -0.07 -0.04 1.89 1.87 1cz0B1 ILE 289 HG12 -0.04 -0.03 -0.05 -0.04 1.49 1.33 1cz0B1 ILE 289 HG13 -0.03 0.01 -0.40 -0.04 1.21 0.76 1cz0B1 ILE 289 HG23 -0.11 -0.02 -0.08 -0.04 0.93 0.68 1cz0B1 ILE 289 HD13 -0.01 0.01 0.03 -0.04 0.88 0.87 1cz0B1 ASN 290 H -0.01 0.21 0.12 -0.55 8.53 8.31 1cz0B1 ASN 290 HA -0.01 0.07 0.34 -0.75 4.76 4.40 1cz0B1 ASN 290 HB2 -0.02 0.15 -0.09 -0.04 2.88 2.88 1cz0B1 ASN 290 HB3 -0.01 0.03 0.24 -0.04 2.79 3.01 1cz0B1 ASN 290 HD21 -0.01 0.03 -0.02 -0.04 7.03 6.99 1cz0B1 ASN 290 HD22 -0.02 0.01 -0.08 -0.04 7.74 7.61 1cz0B1 GLY 291 H -0.01 0.03 -0.31 -0.55 8.43 7.60 1cz0B1 GLY 291 HA2 -0.01 0.00 0.22 -0.51 4.01 3.71 1cz0B1 GLY 291 HA3 -0.01 0.14 0.47 -0.51 4.01 4.09 1cz0B1 LYS 292 H -0.04 0.44 -0.46 -0.55 8.42 7.81 1cz0B1 LYS 292 HA -0.04 0.17 0.89 -0.75 4.32 4.59 1cz0B1 LYS 292 HB2 -0.07 0.04 0.08 -0.04 1.87 1.89 1cz0B1 LYS 292 HB3 -0.06 -0.10 0.10 -0.04 1.79 1.69 1cz0B1 LYS 292 HG2 -0.03 0.05 -0.14 -0.04 1.46 1.29 1cz0B1 LYS 292 HG3 -0.03 0.18 -0.04 -0.04 1.46 1.53 1cz0B1 LYS 292 HD2 -0.03 0.01 0.02 -0.04 1.69 1.65 1cz0B1 LYS 292 HD3 -0.04 -0.15 0.04 -0.04 1.68 1.49 1cz0B1 LYS 292 HE2 -0.02 0.06 -0.00 -0.04 2.99 2.99 1cz0B1 LYS 292 HE3 -0.02 0.02 0.01 -0.04 2.99 2.96 1cz0B1 THR 293 H -0.07 0.11 0.17 -0.55 8.28 7.95 1cz0B1 THR 293 HA -0.11 0.21 0.66 -0.75 4.39 4.40 1cz0B1 THR 293 HB -0.08 -0.11 0.14 -0.04 4.32 4.23 1cz0B1 THR 293 HG23 -0.10 0.05 -0.11 -0.04 1.22 1.02 1cz0B1 CYS 294 H -0.32 0.50 0.10 -0.55 8.50 8.24 1cz0B1 CYS 294 HA -0.61 -0.01 0.22 -0.75 4.58 3.43 1cz0B1 CYS 294 HB2 -1.07 0.06 -0.07 -0.04 2.97 1.86 1cz0B1 CYS 294 HB3 -2.49 0.01 -0.20 -0.04 2.97 0.25 1cz0B1 THR 295 H -0.62 0.72 0.26 -0.55 8.28 8.09 1cz0B1 THR 295 HA -0.34 0.16 0.86 -0.75 4.39 4.32 1cz0B1 THR 295 HB -0.04 0.00 0.04 -0.04 4.32 4.28 1cz0B1 THR 295 HG23 -0.13 0.00 -0.19 -0.04 1.22 0.86 1cz0B1 ALA 296 H 0.21 0.09 0.10 -0.55 8.40 8.25 1cz0B1 ALA 296 HA 0.32 0.29 0.74 -0.75 4.34 4.94 1cz0B1 ALA 296 HB3 0.35 0.01 -0.03 -0.04 1.41 1.69 1cz0B1 SER 297 H 0.02 0.75 0.33 -0.55 8.46 9.01 1cz0B1 SER 297 HA -0.00 0.11 0.83 -0.75 4.49 4.67 1cz0B1 SER 297 HB2 -0.06 -0.01 -0.15 -0.04 3.95 3.69 1cz0B1 SER 297 HB3 -0.06 -0.06 -0.01 -0.04 3.93 3.76 1cz0B1 HIS 298 H 0.06 0.17 0.09 -0.55 8.41 8.18 1cz0B1 HIS 298 HA -0.06 0.26 0.62 -0.75 4.63 4.71 1cz0B1 HIS 298 HB2 -0.12 0.02 0.13 -0.04 3.26 3.26 1cz0B1 HIS 298 HB3 -0.15 -0.29 0.00 -0.04 3.20 2.73 1cz0B1 HIS 298 HD2 -0.01 -0.11 -0.09 -0.04 6.97 6.71 1cz0B1 HIS 298 HE1 -1.05 -0.02 -0.00 -0.04 7.75 6.64 1cz0B1 LEU 299 H -0.05 0.76 0.34 -0.55 8.37 8.88 1cz0B1 LEU 299 HA -0.21 0.04 0.36 -0.75 4.35 3.78 1cz0B1 LEU 299 HB2 -0.03 0.14 -0.00 -0.04 1.64 1.71 1cz0B1 LEU 299 HB3 -0.09 -0.07 -0.01 -0.04 1.64 1.43 1cz0B1 LEU 299 HG -0.05 0.01 -0.01 -0.04 1.64 1.55 1cz0B1 LEU 299 HD13 -0.10 -0.01 -0.15 -0.04 0.93 0.64 1cz0B1 LEU 299 HD23 0.01 0.02 -0.30 -0.04 0.89 0.58 1cz0B1 CYS 300 H -0.04 0.15 -0.21 -0.55 8.50 7.86 1cz0B1 CYS 300 HA -0.11 0.21 0.57 -0.75 4.58 4.50 1cz0B1 CYS 300 HB2 -0.05 0.02 0.02 -0.04 2.97 2.92 1cz0B1 CYS 300 HB3 -0.33 0.01 -0.02 -0.04 2.97 2.59 1cz0B1 HIS 301 H -0.26 0.31 -0.50 -0.55 8.41 7.41 1cz0B1 HIS 301 HA -0.05 -0.00 0.22 -0.75 4.63 4.04 1cz0B1 HIS 301 HB2 -0.08 0.18 -0.22 -0.04 3.26 3.11 1cz0B1 HIS 301 HB3 -0.09 -0.06 0.19 -0.04 3.20 3.19 1cz0B1 HIS 301 HD2 -0.09 -0.08 0.00 -0.04 6.97 6.76 1cz0B1 HIS 301 HE1 -0.06 0.04 -0.12 -0.04 7.75 7.56 1cz0B1 ASN 302 H -0.06 0.08 -0.45 -0.55 8.53 7.55 1cz0B1 ASN 302 HA -0.08 0.16 0.77 -0.75 4.76 4.85 1cz0B1 ASN 302 HB2 -0.09 0.21 -0.18 -0.04 2.88 2.78 1cz0B1 ASN 302 HB3 0.04 -0.08 0.00 -0.04 2.79 2.72 1cz0B1 ASN 302 HD21 0.09 0.03 -0.11 -0.04 7.03 7.00 1cz0B1 ASN 302 HD22 0.04 0.01 -0.09 -0.04 7.74 7.66 1cz0B1 THR 303 H -0.12 0.21 0.00 -0.55 8.28 7.83 1cz0B1 THR 303 HA -0.67 0.07 0.32 -0.75 4.39 3.35 1cz0B1 THR 303 HB 0.17 0.01 0.04 -0.04 4.32 4.50 1cz0B1 THR 303 HG23 0.19 0.01 0.03 -0.04 1.22 1.40 1cz0B1 ARG 304 H 0.10 0.04 -0.20 -0.55 8.46 7.84 1cz0B1 ARG 304 HA -0.13 0.11 0.37 -0.75 4.34 3.93 1cz0B1 ARG 304 HB2 0.07 -0.07 -0.01 -0.04 1.90 1.86 1cz0B1 ARG 304 HB3 -0.04 0.03 -0.02 -0.04 1.80 1.73 1cz0B1 ARG 304 HG2 0.12 0.09 -0.03 -0.04 1.67 1.82 1cz0B1 ARG 304 HG3 0.36 -0.09 -0.02 -0.04 1.67 1.87 1cz0B1 ARG 304 HD2 0.19 -0.00 -0.04 -0.04 3.22 3.33 1cz0B1 ARG 304 HD3 0.11 -0.07 -0.04 -0.04 3.22 3.17 1cz0B1 CYS 305 H 0.11 0.23 -0.47 -0.55 8.50 7.81 1cz0B1 CYS 305 HA 0.22 0.15 0.30 -0.75 4.58 4.49 1cz0B1 CYS 305 HB2 0.20 -0.05 -0.04 -0.04 2.97 3.03 1cz0B1 CYS 305 HB3 0.27 0.20 0.06 -0.04 2.97 3.45 1cz0B1 HIS 306 H 0.28 0.56 0.33 -0.55 8.41 9.03 1cz0B1 HIS 306 HA 0.38 0.20 0.80 -0.75 4.63 5.25 1cz0B1 HIS 306 HB2 -0.15 0.10 0.09 -0.04 3.26 3.26 1cz0B1 HIS 306 HB3 -0.31 -0.05 0.12 -0.04 3.20 2.92 1cz0B1 HIS 306 HD2 0.08 0.12 -0.15 -0.04 6.97 6.98 1cz0B1 HIS 306 HE1 -0.97 -0.03 -0.10 -0.04 7.75 6.60 1cz0B1 ASN 307 H 0.11 -0.03 0.05 -0.55 8.53 8.11 1cz0B1 ASN 307 HA -0.26 0.17 0.46 -0.75 4.76 4.38 1cz0B1 ASN 307 HB2 -0.05 -0.08 0.22 -0.04 2.88 2.93 1cz0B1 ASN 307 HB3 -0.36 -0.04 0.14 -0.04 2.79 2.49 1cz0B1 ASN 307 HD21 -0.18 -0.01 0.02 -0.04 7.03 6.83 1cz0B1 ASN 307 HD22 -0.27 0.32 0.14 -0.04 7.74 7.90 1cz0B1 PRO 308 HA 0.06 0.11 0.44 -0.51 4.44 4.54 1cz0B1 PRO 308 HB2 -0.08 0.03 0.04 -0.04 2.28 2.23 1cz0B1 PRO 308 HB3 0.01 0.05 0.13 -0.04 2.02 2.17 1cz0B1 PRO 308 HG2 -0.07 0.00 0.07 -0.04 2.03 1.99 1cz0B1 PRO 308 HG3 0.11 0.05 0.09 -0.04 2.03 2.24 1cz0B1 PRO 308 HD2 -0.23 0.04 0.25 -0.04 3.68 3.69 1cz0B1 PRO 308 HD3 0.01 0.33 0.29 -0.04 3.65 4.24 1cz0B1 LEU 309 H -0.08 0.09 -0.37 -0.55 8.37 7.47 1cz0B1 LEU 309 HA 0.05 0.17 0.58 -0.75 4.35 4.39 1cz0B1 LEU 309 HB2 -0.03 -0.00 -0.00 -0.04 1.64 1.57 1cz0B1 LEU 309 HB3 0.09 0.03 0.12 -0.04 1.64 1.83 1cz0B1 LEU 309 HG -0.07 -0.04 -0.00 -0.04 1.64 1.48 1cz0B1 LEU 309 HD13 -0.01 0.01 0.01 -0.04 0.93 0.89 1cz0B1 LEU 309 HD23 -0.01 0.02 -0.05 -0.04 0.89 0.82 1cz0B1 HIS 310 H 0.11 0.44 -0.51 -0.55 8.41 7.90 1cz0B1 HIS 310 HA 0.03 0.19 0.79 -0.75 4.63 4.88 1cz0B1 HIS 310 HB2 0.07 0.20 0.02 -0.04 3.26 3.51 1cz0B1 HIS 310 HB3 0.06 -0.21 0.12 -0.04 3.20 3.12 1cz0B1 HIS 310 HD2 0.05 0.21 -0.61 -0.04 6.97 6.58 1cz0B1 HIS 310 HE1 0.12 -0.12 -0.48 -0.04 7.75 7.22 1cz0B1 LEU 311 H 0.12 0.34 -0.25 -0.55 8.37 8.03 1cz0B1 LEU 311 HA 0.01 0.27 1.11 -0.75 4.35 4.98 1cz0B1 LEU 311 HB2 0.20 0.02 -0.01 -0.04 1.64 1.81 1cz0B1 LEU 311 HB3 0.19 -0.01 -0.00 -0.04 1.64 1.78 1cz0B1 LEU 311 HG 0.06 0.11 -0.36 -0.04 1.64 1.41 1cz0B1 LEU 311 HD13 0.22 0.01 -0.13 -0.04 0.93 1.00 1cz0B1 LEU 311 HD23 -0.49 0.02 -0.25 -0.04 0.89 0.13 1cz0B1 CYS 312 H 0.05 0.38 0.34 -0.55 8.50 8.72 1cz0B1 CYS 312 HA 0.11 0.20 0.70 -0.75 4.58 4.84 1cz0B1 CYS 312 HB2 -0.01 -0.06 0.09 -0.04 2.97 2.95 1cz0B1 CYS 312 HB3 0.03 0.10 -0.16 -0.04 2.97 2.90 1cz0B1 TRP 313 H -0.13 0.20 0.10 -0.55 7.97 7.59 1cz0B1 TRP 313 HA -0.52 0.34 0.89 -0.75 4.62 4.58 1cz0B1 TRP 313 HB2 -1.89 0.01 -0.08 -0.04 3.23 1.22 1cz0B1 TRP 313 HB3 -0.48 -0.03 0.17 -0.04 3.23 2.85 1cz0B1 TRP 313 HD1 -0.14 -0.05 -0.04 -0.04 7.22 6.95 1cz0B1 TRP 313 HE1 -0.03 0.36 -0.13 -0.04 10.20 10.35 1cz0B1 TRP 313 HE3 -0.42 0.08 -0.32 -0.04 7.59 6.89 1cz0B1 TRP 313 HZ2 0.02 -0.01 -0.10 -0.04 7.44 7.32 1cz0B1 TRP 313 HZ3 0.07 -0.13 -0.21 -0.04 7.13 6.82 1cz0B1 TRP 313 HH2 0.07 -0.06 -0.08 -0.04 7.19 7.08 1cz0B1 GLU 314 H -0.32 0.64 0.27 -0.55 8.60 8.64 1cz0B1 GLU 314 HA -0.26 0.14 0.65 -0.75 4.29 4.07 1cz0B1 GLU 314 HB2 -0.09 -0.14 0.09 -0.04 2.09 1.91 1cz0B1 GLU 314 HB3 -0.09 0.10 -0.29 -0.04 1.99 1.67 1cz0B1 GLU 314 HG2 -0.12 0.02 -0.19 -0.04 2.34 2.01 1cz0B1 GLU 314 HG3 -0.09 0.06 -0.29 -0.04 2.34 1.98 1cz0B1 SER 315 H -0.14 0.11 0.11 -0.55 8.46 8.00 1cz0B1 SER 315 HA -0.18 0.44 0.42 -0.75 4.49 4.42 1cz0B1 SER 315 HB2 -0.08 0.04 0.13 -0.04 3.95 4.00 1cz0B1 SER 315 HB3 -0.09 0.10 0.11 -0.04 3.93 4.02 1cz0B1 LEU 316 H -0.09 0.25 0.21 -0.55 8.37 8.20 1cz0B1 LEU 316 HA -0.04 0.14 0.43 -0.75 4.35 4.12 1cz0B1 LEU 316 HB2 -0.05 0.09 0.13 -0.04 1.64 1.77 1cz0B1 LEU 316 HB3 -0.03 -0.02 0.11 -0.04 1.64 1.67 1cz0B1 LEU 316 HG 0.02 -0.02 -0.08 -0.04 1.64 1.51 1cz0B1 LEU 316 HD13 0.01 0.01 0.05 -0.04 0.93 0.96 1cz0B1 LEU 316 HD23 0.00 0.01 0.00 -0.04 0.89 0.87 1cz0B1 ASP 317 H -0.02 0.05 -0.21 -0.55 8.40 7.68 1cz0B1 ASP 317 HA 0.03 0.13 0.41 -0.75 4.63 4.45 1cz0B1 ASP 317 HB2 -0.01 -0.06 0.07 -0.04 2.71 2.67 1cz0B1 ASP 317 HB3 0.01 0.07 -0.09 -0.04 2.70 2.65 1cz0B1 ASP 318 H -0.01 0.03 -0.26 -0.55 8.40 7.61 1cz0B1 ASP 318 HA 0.08 0.07 0.34 -0.75 4.63 4.37 1cz0B1 ASP 318 HB2 -0.03 0.01 0.04 -0.04 2.71 2.68 1cz0B1 ASP 318 HB3 -0.00 0.06 -0.11 -0.04 2.70 2.61 1cz0B1 ASN 319 H -0.02 0.47 -0.34 -0.55 8.53 8.09 1cz0B1 ASN 319 HA -0.03 0.01 0.26 -0.75 4.76 4.25 1cz0B1 ASN 319 HB2 -0.05 0.10 -0.07 -0.04 2.88 2.83 1cz0B1 ASN 319 HB3 0.00 0.09 0.14 -0.04 2.79 2.98 1cz0B1 ASN 319 HD21 0.02 0.13 -0.08 -0.04 7.03 7.06 1cz0B1 ASN 319 HD22 -0.03 -0.03 -0.30 -0.04 7.74 7.34 1cz0B1 LYS 320 H 0.07 0.58 -0.07 -0.55 8.42 8.44 1cz0B1 LYS 320 HA 0.12 0.02 0.35 -0.75 4.32 4.06 1cz0B1 LYS 320 HB2 0.16 0.05 0.13 -0.04 1.87 2.18 1cz0B1 LYS 320 HB3 0.32 -0.03 -0.01 -0.04 1.79 2.03 1cz0B1 LYS 320 HG2 0.11 -0.04 0.05 -0.04 1.46 1.54 1cz0B1 LYS 320 HG3 0.07 0.22 0.14 -0.04 1.46 1.86 1cz0B1 LYS 320 HD2 0.07 -0.05 -0.06 -0.04 1.69 1.61 1cz0B1 LYS 320 HD3 0.13 -0.01 -0.01 -0.04 1.68 1.75 1cz0B1 LYS 320 HE2 0.08 0.01 -0.01 -0.04 2.99 3.03 1cz0B1 LYS 320 HE3 0.05 -0.00 -0.01 -0.04 2.99 2.99 1cz0B1 GLY 321 H 0.18 0.46 -0.27 -0.55 8.43 8.26 1cz0B1 GLY 321 HA2 0.48 -0.01 0.30 -0.51 4.01 4.27 1cz0B1 GLY 321 HA3 0.26 0.06 0.27 -0.51 4.01 4.08 1cz0B1 ARG 322 H 0.13 0.50 -0.40 -0.55 8.46 8.14 1cz0B1 ARG 322 HA 0.19 -0.05 0.46 -0.75 4.34 4.18 1cz0B1 ARG 322 HB2 0.08 0.14 0.03 -0.04 1.90 2.11 1cz0B1 ARG 322 HB3 0.07 -0.03 0.10 -0.04 1.80 1.89 1cz0B1 ARG 322 HG2 -0.46 -0.12 -0.00 -0.04 1.67 1.05 1cz0B1 ARG 322 HG3 -0.11 0.27 0.06 -0.04 1.67 1.85 1cz0B1 ARG 322 HD2 -0.14 0.02 -0.13 -0.04 3.22 2.93 1cz0B1 ARG 322 HD3 -0.19 -0.04 -0.04 -0.04 3.22 2.90 1cz0B1 ASN 323 H 0.04 0.67 -0.26 -0.55 8.53 8.43 1cz0B1 ASN 323 HA -0.48 0.04 0.45 -0.75 4.76 4.01 1cz0B1 ASN 323 HB2 -1.21 0.15 0.09 -0.04 2.88 1.87 1cz0B1 ASN 323 HB3 -1.50 -0.07 -0.00 -0.04 2.79 1.18 1cz0B1 ASN 323 HD21 -0.14 -0.05 0.03 -0.04 7.03 6.82 1cz0B1 ASN 323 HD22 -0.48 -0.03 0.02 -0.04 7.74 7.21 1cz0B1 TRP 324 H 0.31 0.45 -0.35 -0.55 7.97 7.83 1cz0B1 TRP 324 HA 0.10 0.16 0.75 -0.75 4.62 4.88 1cz0B1 TRP 324 HB2 0.07 0.05 0.01 -0.04 3.23 3.31 1cz0B1 TRP 324 HB3 0.09 -0.02 0.08 -0.04 3.23 3.34 1cz0B1 TRP 324 HD1 0.01 0.11 -0.15 -0.04 7.22 7.15 1cz0B1 TRP 324 HE1 -0.01 0.01 -0.07 -0.04 10.20 10.09 1cz0B1 TRP 324 HE3 0.05 0.09 -0.05 -0.04 7.59 7.64 1cz0B1 TRP 324 HZ2 0.00 -0.01 -0.06 -0.04 7.44 7.33 1cz0B1 TRP 324 HZ3 0.03 -0.04 -0.26 -0.04 7.13 6.82 1cz0B1 TRP 324 HH2 0.01 -0.04 -0.06 -0.04 7.19 7.07 1cz0B1 CYS 325 H 0.16 0.30 -0.15 -0.55 8.50 8.27 1cz0B1 CYS 325 HA 0.16 0.13 0.52 -0.75 4.58 4.63 1cz0B1 CYS 325 HB2 0.29 0.02 0.14 -0.04 2.97 3.39 1cz0B1 CYS 325 HB3 0.12 0.11 0.19 -0.04 2.97 3.35 1cz0B1 PRO 326 HA -1.08 0.10 0.40 -0.51 4.44 3.35 1cz0B1 PRO 326 HB2 -0.16 -0.09 -0.46 -0.04 2.28 1.53 1cz0B1 PRO 326 HB3 -0.35 0.08 0.05 -0.04 2.02 1.76 1cz0B1 PRO 326 HG2 -0.02 0.07 -0.08 -0.04 2.03 1.95 1cz0B1 PRO 326 HG3 0.02 0.08 0.06 -0.04 2.03 2.15 1cz0B1 PRO 326 HD2 -0.00 -0.03 0.06 -0.04 3.68 3.67 1cz0B1 PRO 326 HD3 0.08 0.21 0.24 -0.04 3.65 4.13 1cz0B1 GLY 327 H -0.05 -0.02 -0.37 -0.55 8.43 7.44 1cz0B1 GLY 327 HA2 -0.02 0.22 -0.07 -0.51 4.01 3.63 1cz0B1 GLY 327 HA3 -0.07 0.33 0.55 -0.51 4.01 4.31 1cz0B1 PRO 328 HA 0.01 0.00 0.41 -0.51 4.44 4.35 1cz0B1 PRO 328 HB2 0.00 0.00 -0.05 -0.04 2.28 2.20 1cz0B1 PRO 328 HB3 0.01 0.20 0.07 -0.04 2.02 2.25 1cz0B1 PRO 328 HG2 -0.01 0.01 -0.03 -0.04 2.03 1.96 1cz0B1 PRO 328 HG3 -0.00 0.18 -0.28 -0.04 2.03 1.89 1cz0B1 PRO 328 HD2 -0.02 0.11 -0.08 -0.04 3.68 3.65 1cz0B1 PRO 328 HD3 0.00 0.09 -0.29 -0.04 3.65 3.41 1cz0B1 ASN 329 H -0.02 0.61 -0.34 -0.55 8.53 8.23 1cz0B1 ASN 329 HA -0.01 0.19 0.84 -0.75 4.76 5.03 1cz0B1 ASN 329 HB2 -0.01 0.07 -0.28 -0.04 2.88 2.63 1cz0B1 ASN 329 HB3 -0.01 -0.01 0.00 -0.04 2.79 2.73 1cz0B1 ASN 329 HD21 0.00 -0.02 -0.06 -0.04 7.03 6.91 1cz0B1 ASN 329 HD22 0.00 -0.01 -0.01 -0.04 7.74 7.67 1cz0B1 GLY 330 H -0.04 0.37 -0.32 -0.55 8.43 7.90 1cz0B1 GLY 330 HA2 -0.03 0.17 0.79 -0.51 4.01 4.43 1cz0B1 GLY 330 HA3 -0.10 0.04 0.23 -0.51 4.01 3.67 1cz0B1 GLY 331 H -0.02 0.12 -0.03 -0.55 8.43 7.95 1cz0B1 GLY 331 HA2 -0.01 0.04 0.19 -0.51 4.01 3.72 1cz0B1 GLY 331 HA3 -0.02 0.22 0.94 -0.51 4.01 4.64 1cz0B1 CYS 332 H -0.02 0.36 0.07 -0.55 8.50 8.36 1cz0B1 CYS 332 HA 0.00 -0.04 0.37 -0.75 4.58 4.16 1cz0B1 CYS 332 HB2 0.05 -0.11 -0.13 -0.04 2.97 2.73 1cz0B1 CYS 332 HB3 0.03 0.11 -0.07 -0.04 2.97 2.99 1cz0B1 VAL 333 H -0.11 0.07 0.17 -0.55 8.24 7.82 1cz0B1 VAL 333 HA -0.02 0.28 0.86 -0.75 4.13 4.50 1cz0B1 VAL 333 HB -0.05 -0.03 0.15 -0.04 2.12 2.14 1cz0B1 VAL 333 HG13 -0.03 0.08 -0.07 -0.04 0.97 0.91 1cz0B1 VAL 333 HG23 -0.13 -0.02 -0.03 -0.04 0.95 0.73 1cz0B1 HIS 334 H 0.03 -0.00 -0.14 -0.55 8.41 7.76 1cz0B1 HIS 334 HA 0.01 0.02 0.41 -0.75 4.63 4.32 1cz0B1 HIS 334 HB2 0.01 -0.07 -0.05 -0.04 3.26 3.11 1cz0B1 HIS 334 HB3 0.01 0.12 -0.20 -0.04 3.20 3.09 1cz0B1 HIS 334 HD2 0.02 -0.04 -0.03 -0.04 6.97 6.88 1cz0B1 HIS 334 HE1 0.08 0.03 -0.09 -0.04 7.75 7.72 1cz0B1 ALA 335 H 0.09 0.09 0.12 -0.55 8.40 8.15 1cz0B1 ALA 335 HA 0.04 0.09 0.30 -0.75 4.34 4.02 1cz0B1 ALA 335 HB3 0.04 -0.01 0.07 -0.04 1.41 1.47 1cz0B1 VAL 336 H 0.07 0.04 -0.29 -0.55 8.24 7.50 1cz0B1 VAL 336 HA 0.03 0.13 0.65 -0.75 4.13 4.19 1cz0B1 VAL 336 HB 0.01 -0.09 0.07 -0.04 2.12 2.07 1cz0B1 VAL 336 HG13 0.01 0.02 -0.12 -0.04 0.97 0.85 1cz0B1 VAL 336 HG23 0.03 -0.01 -0.05 -0.04 0.95 0.88 1cz0B1 VAL 337 H 0.04 0.17 -0.08 -0.55 8.24 7.83 1cz0B1 VAL 337 HA 0.08 -0.05 0.24 -0.75 4.13 3.65 1cz0B1 VAL 337 HB 0.04 0.05 0.05 -0.04 2.12 2.22 1cz0B1 VAL 337 HG13 0.02 -0.00 -0.08 -0.04 0.97 0.87 1cz0B1 VAL 337 HG23 0.03 0.06 -0.01 -0.04 0.95 0.98 1cz0B1 CYS 338 H 0.07 -0.02 0.10 -0.55 8.50 8.09 1cz0B1 CYS 338 HA -0.03 0.09 0.48 -0.75 4.58 4.36 1cz0B1 CYS 338 HB2 0.05 -0.13 0.06 -0.04 2.97 2.91 1cz0B1 CYS 338 HB3 0.03 0.17 0.10 -0.04 2.97 3.23 1cz0B1 LEU 339 H -0.04 0.18 0.19 -0.55 8.37 8.15 1cz0B1 LEU 339 HA -0.02 0.13 0.60 -0.75 4.35 4.31 1cz0B1 LEU 339 HB2 -0.10 0.09 -0.04 -0.04 1.64 1.55 1cz0B1 LEU 339 HB3 -0.10 -0.03 -0.04 -0.04 1.64 1.43 1cz0B1 LEU 339 HG -0.04 0.01 -0.04 -0.04 1.64 1.53 1cz0B1 LEU 339 HD13 -0.17 0.02 -0.03 -0.04 0.93 0.70 1cz0B1 LEU 339 HD23 -0.00 0.02 -0.03 -0.04 0.89 0.84 1cz0B1 ARG 340 H 0.01 0.13 0.01 -0.55 8.46 8.05 1cz0B1 ARG 340 HA -0.01 0.08 0.50 -0.75 4.34 4.16 1cz0B1 ARG 340 HB2 0.00 0.16 0.09 -0.04 1.90 2.12 1cz0B1 ARG 340 HB3 -0.01 0.02 -0.24 -0.04 1.80 1.53 1cz0B1 ARG 340 HG2 0.02 -0.05 -0.17 -0.04 1.67 1.44 1cz0B1 ARG 340 HG3 0.09 -0.07 -0.14 -0.04 1.67 1.50 1cz0B1 ARG 340 HD2 0.17 -0.08 -0.28 -0.04 3.22 2.98 1cz0B1 ARG 340 HD3 0.01 0.31 -0.14 -0.04 3.22 3.36 1cz0B1 GLN 341 H -0.02 0.61 0.15 -0.55 8.47 8.66 1cz0B1 GLN 341 HA -0.06 -0.04 0.18 -0.75 4.36 3.68 1cz0B1 GLN 341 HB2 -0.08 -0.06 -0.34 -0.04 2.15 1.63 1cz0B1 GLN 341 HB3 -0.03 -0.01 -0.10 -0.04 2.02 1.84 1cz0B1 GLN 341 HG2 -0.00 0.25 -0.30 -0.04 2.40 2.31 1cz0B1 GLN 341 HG3 -0.26 0.03 -0.08 -0.04 2.39 2.04 1cz0B1 GLN 341 HE21 -0.00 -0.15 0.02 -0.04 6.97 6.80 1cz0B1 GLN 341 HE22 -0.36 0.33 0.09 -0.04 7.69 7.71 1cz0B1 GLY 342 H -0.03 0.49 0.15 -0.55 8.43 8.49 1cz0B1 GLY 342 HA2 -0.31 0.06 0.38 -0.51 4.01 3.62 1cz0B1 GLY 342 HA3 -0.15 0.00 0.17 -0.51 4.01 3.51 1cz0B1 PRO 343 HA -0.13 0.11 0.50 -0.51 4.44 4.42 1cz0B1 PRO 343 HB2 -0.19 -0.03 0.07 -0.04 2.28 2.10 1cz0B1 PRO 343 HB3 -0.17 0.03 0.15 -0.04 2.02 2.00 1cz0B1 PRO 343 HG2 -0.42 -0.03 0.10 -0.04 2.03 1.64 1cz0B1 PRO 343 HG3 -0.35 0.05 0.11 -0.04 2.03 1.80 1cz0B1 PRO 343 HD2 -1.02 0.03 0.27 -0.04 3.68 2.92 1cz0B1 PRO 343 HD3 -0.81 0.18 0.16 -0.04 3.65 3.14 1cz0B1 LEU 344 H -0.39 0.42 -0.28 -0.55 8.37 7.57 1cz0B1 LEU 344 HA -0.15 0.15 0.78 -0.75 4.35 4.37 1cz0B1 LEU 344 HB2 -1.04 0.12 -0.02 -0.04 1.64 0.66 1cz0B1 LEU 344 HB3 -0.79 -0.07 -0.05 -0.04 1.64 0.69 1cz0B1 LEU 344 HG -0.09 -0.05 -0.02 -0.04 1.64 1.44 1cz0B1 LEU 344 HD13 -0.17 0.00 -0.16 -0.04 0.93 0.56 1cz0B1 LEU 344 HD23 -0.62 -0.02 -0.04 -0.04 0.89 0.17 1cz0B1 TYR 345 H 0.03 0.38 -0.23 -0.55 8.29 7.92 1cz0B1 TYR 345 HA 0.16 -0.00 0.43 -0.75 4.56 4.39 1cz0B1 TYR 345 HB2 0.04 -0.00 -0.25 -0.04 3.06 2.80 1cz0B1 TYR 345 HB3 -0.01 0.14 -0.01 -0.04 2.98 3.05 1cz0B1 TYR 345 HD2 0.06 0.12 -0.14 -0.04 7.15 7.15 1cz0B1 TYR 345 HE2 0.04 -0.05 -0.02 -0.04 6.85 6.77 1cz0B1 GLY 346 H -0.45 0.22 0.22 -0.55 8.43 7.87 1cz0B1 GLY 346 HA2 -0.46 0.01 0.29 -0.51 4.01 3.34 1cz0B1 GLY 346 HA3 -0.16 0.14 0.58 -0.51 4.01 4.07 1cz0B1 PRO 347 HA -0.08 0.06 0.51 -0.51 4.44 4.42 1cz0B1 PRO 347 HB2 -0.03 0.07 0.05 -0.04 2.28 2.33 1cz0B1 PRO 347 HB3 -0.05 -0.03 0.13 -0.04 2.02 2.03 1cz0B1 PRO 347 HG2 -0.03 0.13 0.10 -0.04 2.03 2.18 1cz0B1 PRO 347 HG3 -0.03 0.01 0.09 -0.04 2.03 2.05 1cz0B1 PRO 347 HD2 -0.07 0.15 0.23 -0.04 3.68 3.95 1cz0B1 PRO 347 HD3 -0.10 0.10 0.19 -0.04 3.65 3.80 1cz0B1 GLY 348 H -0.03 0.06 -0.26 -0.55 8.43 7.65 1cz0B1 GLY 348 HA2 0.02 0.05 0.22 -0.51 4.01 3.79 1cz0B1 GLY 348 HA3 -0.00 0.10 0.52 -0.51 4.01 4.13 1cz0B1 ALA 349 H 0.01 0.14 -0.03 -0.55 8.40 7.97 1cz0B1 ALA 349 HA -0.01 0.22 0.72 -0.75 4.34 4.53 1cz0B1 ALA 349 HB3 0.00 0.01 0.03 -0.04 1.41 1.41 1cz0B1 THR 350 H -0.01 0.22 -0.13 -0.55 8.28 7.81 1cz0B1 THR 350 HA -0.01 -0.00 0.47 -0.75 4.39 4.09 1cz0B1 THR 350 HB -0.01 0.03 0.01 -0.04 4.32 4.30 1cz0B1 THR 350 HG23 -0.02 -0.04 -0.19 -0.04 1.22 0.93 1cz0B1 VAL 351 H -0.01 0.09 0.21 -0.55 8.24 7.98 1cz0B1 VAL 351 HA -0.01 0.14 0.52 -0.75 4.13 4.03 1cz0B1 VAL 351 HB -0.01 -0.04 0.16 -0.04 2.12 2.19 1cz0B1 VAL 351 HG13 -0.01 -0.00 -0.11 -0.04 0.97 0.81 1cz0B1 VAL 351 HG23 -0.00 0.02 0.05 -0.04 0.95 0.98 1cz0B1 ALA 352 H -0.01 0.14 0.03 -0.55 8.40 8.02 1cz0B1 ALA 352 HA -0.01 0.14 0.67 -0.75 4.34 4.39 1cz0B1 ALA 352 HB3 -0.01 0.02 -0.05 -0.04 1.41 1.33 1cz0B1 GLY 353 H -0.01 0.12 0.03 -0.55 8.43 8.02 1cz0B1 GLY 353 HA2 -0.02 0.15 0.70 -0.51 4.01 4.33 1cz0B1 GLY 353 HA3 -0.02 0.05 0.31 -0.51 4.01 3.84 1cz0B1 PRO 354 HA -0.04 0.02 0.42 -0.51 4.44 4.33 1cz0B1 PRO 354 HB2 -0.02 0.01 0.02 -0.04 2.28 2.25 1cz0B1 PRO 354 HB3 -0.04 0.01 0.07 -0.04 2.02 2.02 1cz0B1 PRO 354 HG2 -0.02 0.04 0.08 -0.04 2.03 2.09 1cz0B1 PRO 354 HG3 -0.03 0.05 0.09 -0.04 2.03 2.09 1cz0B1 PRO 354 HD2 -0.02 0.11 0.19 -0.04 3.68 3.91 1cz0B1 PRO 354 HD3 -0.03 0.13 0.21 -0.04 3.65 3.93 1cz0B1 GLN 355 H -0.05 0.22 0.22 -0.55 8.47 8.31 1cz0B1 GLN 355 HA -0.01 0.08 0.53 -0.75 4.36 4.22 1cz0B1 GLN 355 HB2 -0.00 -0.01 0.03 -0.04 2.15 2.12 1cz0B1 GLN 355 HB3 -0.01 0.15 -0.32 -0.04 2.02 1.80 1cz0B1 GLN 355 HG2 -0.02 -0.01 -0.02 -0.04 2.40 2.30 1cz0B1 GLN 355 HG3 -0.01 -0.07 -0.27 -0.04 2.39 2.00 1cz0B1 GLN 355 HE21 -0.01 -0.01 -0.06 -0.04 6.97 6.86 1cz0B1 GLN 355 HE22 -0.01 -0.05 -0.09 -0.04 7.69 7.50 1cz0B1 GLN 356 H 0.02 0.36 0.18 -0.55 8.47 8.48 1cz0B1 GLN 356 HA 0.04 0.10 0.72 -0.75 4.36 4.46 1cz0B1 GLN 356 HB2 0.22 -0.13 0.05 -0.04 2.15 2.25 1cz0B1 GLN 356 HB3 0.07 0.04 -0.23 -0.04 2.02 1.86 1cz0B1 GLN 356 HG2 0.07 -0.01 -0.03 -0.04 2.40 2.38 1cz0B1 GLN 356 HG3 0.08 0.21 -0.31 -0.04 2.39 2.32 1cz0B1 GLN 356 HE21 0.11 0.34 0.01 -0.04 6.97 7.38 1cz0B1 GLN 356 HE22 0.07 -0.01 -0.06 -0.04 7.69 7.66 1cz0B1 ARG 357 H 0.08 0.06 0.16 -0.55 8.46 8.20 1cz0B1 ARG 357 HA 0.03 0.20 0.75 -0.75 4.34 4.56 1cz0B1 ARG 357 HB2 0.05 -0.05 0.08 -0.04 1.90 1.93 1cz0B1 ARG 357 HB3 0.03 0.04 0.07 -0.04 1.80 1.89 1cz0B1 ARG 357 HG2 0.03 -0.02 -0.09 -0.04 1.67 1.55 1cz0B1 ARG 357 HG3 0.04 -0.00 0.04 -0.04 1.67 1.70 1cz0B1 ARG 357 HD2 0.02 0.03 -0.02 -0.04 3.22 3.21 1cz0B1 ARG 357 HD3 0.02 0.01 -0.01 -0.04 3.22 3.19 1cz0B1 GLY 358 H 0.09 -0.08 0.03 -0.55 8.43 7.92 1cz0B1 GLY 358 HA2 -0.03 0.27 0.76 -0.51 4.01 4.50 1cz0B1 GLY 358 HA3 -0.03 -0.06 0.37 -0.51 4.01 3.78 1cz0B1 SER 359 H -0.33 0.14 0.06 -0.55 8.46 7.78 1cz0B1 SER 359 HA -0.06 0.23 0.80 -0.75 4.49 4.72 1cz0B1 SER 359 HB2 -0.09 0.04 0.17 -0.04 3.95 4.03 1cz0B1 SER 359 HB3 -0.08 0.09 -0.10 -0.04 3.93 3.79 1cz0B1 HIS 360 H -0.15 0.05 -0.03 -0.55 8.41 7.74 1cz0B1 HIS 360 HA -0.22 0.25 0.86 -0.75 4.63 4.77 1cz0B1 HIS 360 HB2 -0.79 -0.04 0.05 -0.04 3.26 2.44 1cz0B1 HIS 360 HB3 -0.65 0.05 0.10 -0.04 3.20 2.66 1cz0B1 HIS 360 HD2 -0.10 -0.03 0.01 -0.04 6.97 6.82 1cz0B1 HIS 360 HE1 -0.07 0.03 -0.02 -0.04 7.75 7.65 1cz0B1 PHE 361 H 0.06 0.05 -0.07 -0.55 8.34 7.82 1cz0B1 PHE 361 HA 0.04 0.27 1.06 -0.75 4.62 5.23 1cz0B1 PHE 361 HB2 0.02 -0.02 -0.09 -0.04 3.15 3.01 1cz0B1 PHE 361 HB3 0.02 0.09 0.02 -0.04 3.06 3.14 1cz0B1 PHE 361 HD2 0.03 0.00 -0.04 -0.04 7.28 7.23 1cz0B1 PHE 361 HE2 0.03 -0.02 -0.02 -0.04 7.38 7.33 1cz0B1 PHE 361 HZ 0.02 0.01 -0.03 -0.04 7.32 7.28 1cz0B1 VAL 362 H 0.17 0.30 0.19 -0.55 8.24 8.35 1cz0B1 VAL 362 HA 0.07 0.15 0.69 -0.75 4.13 4.28 1cz0B1 VAL 362 HB 0.03 0.03 0.05 -0.04 2.12 2.18 1cz0B1 VAL 362 HG13 0.03 0.00 -0.22 -0.04 0.97 0.74 1cz0B1 VAL 362 HG23 0.05 0.01 -0.10 -0.04 0.95 0.87 1cz0B1 VAL 363 H 0.03 0.13 0.02 -0.55 8.24 7.87 1cz0B1 VAL 363 HA 0.02 0.14 0.32 -0.75 4.13 3.86 1cz0B1 VAL 363 HB 0.01 0.02 0.07 -0.04 2.12 2.18 1cz0B1 VAL 363 HG13 -0.00 0.02 0.03 -0.04 0.97 0.97 1cz0B1 VAL 363 HG23 0.01 0.01 -0.00 -0.04 0.95 0.93