============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 57 rings ring int. center anis. iso. PHE 5 1.000 -32.687 31.893 -12.329 -99.200 -91.000 TRP 11 1.040 -32.429 21.412 -21.404 -99.200 -91.000 TRP6 11 1.020 -31.994 19.117 -21.021 -99.200 -91.000 TYR 15 0.840 -34.130 24.007 -29.497 -99.200 -91.000 TYR 16 0.840 -25.187 29.427 -27.736 -99.200 -91.000 HIS 21 0.900 -20.789 20.958 -30.769 -99.200 -91.000 PHE 46 1.000 -33.675 33.093 -19.301 -99.200 -91.000 TRP 48 1.040 -33.898 34.761 -26.469 -99.200 -91.000 TRP6 48 1.020 -34.383 37.058 -26.472 -99.200 -91.000 TYR 78 0.840 -30.348 18.894 -16.147 -99.200 -91.000 TYR 85 0.840 -38.076 39.858 -28.758 -99.200 -91.000 TRP 101 1.040 -48.246 37.379 -35.357 -99.200 -91.000 TRP6 101 1.020 -48.263 36.107 -33.376 -99.200 -91.000 TYR 111 0.840 -48.137 38.710 -26.795 -99.200 -91.000 TYR 114 0.840 -46.148 34.014 -28.280 -99.200 -91.000 PHE 125 1.000 -44.076 19.131 -21.456 -99.200 -91.000 TYR 158 0.840 -45.168 47.290 -26.897 -99.200 -91.000 TYR 164 0.840 -54.611 37.239 -22.297 -99.200 -91.000 HIS 173 0.900 -45.502 24.989 -14.095 -99.200 -91.000 TYR 177 0.840 -36.863 36.468 -12.379 -99.200 -91.000 HIS 182 0.900 -29.074 49.337 -21.001 -99.200 -91.000 TRP 185 1.040 -34.045 52.221 -22.263 -99.200 -91.000 TRP6 185 1.020 -34.657 50.355 -23.581 -99.200 -91.000 TRP 188 1.040 -28.889 57.337 -18.664 -99.200 -91.000 TRP6 188 1.020 -27.102 58.878 -18.511 -99.200 -91.000 PHE 199 1.000 -40.689 47.844 -15.737 -99.200 -91.000 TYR 203 0.840 -46.262 42.758 -8.220 -99.200 -91.000 TYR 222 0.840 -23.406 44.750 -26.166 -99.200 -91.000 TRP 225 1.040 -22.590 42.202 -9.998 -99.200 -91.000 TRP6 225 1.020 -24.731 42.844 -9.256 -99.200 -91.000 TYR 233 0.840 -19.037 52.305 -22.392 -99.200 -91.000 TYR 240 0.840 -20.005 52.898 -11.942 -99.200 -91.000 HIS 244 0.900 -22.700 51.914 -8.588 -99.200 -91.000 TYR 245 0.840 -31.615 49.615 -13.735 -99.200 -91.000 PHE 249 1.000 -36.234 49.795 -11.689 -99.200 -91.000 PHE 258 1.000 -42.584 44.182 -9.371 -99.200 -91.000 PHE 262 1.000 -34.235 44.352 -9.835 -99.200 -91.000 TRP 279 1.040 -24.200 52.538 -21.215 -99.200 -91.000 TRP6 279 1.020 -24.662 53.462 -19.089 -99.200 -91.000 HIS 281 0.900 -23.061 54.304 -30.631 -99.200 -91.000 TRP 282 1.040 -29.586 49.427 -29.946 -99.200 -91.000 TRP6 282 1.020 -30.192 47.974 -31.732 -99.200 -91.000 PHE 290 1.000 -19.528 33.721 -25.540 -99.200 -91.000 HIS 300 0.900 -27.289 43.251 -4.288 -99.200 -91.000 TYR 302 0.840 -32.430 44.698 -2.465 -99.200 -91.000 PHE 306 1.000 -24.368 38.022 -10.886 -99.200 -91.000 TRP 308 1.040 -23.962 33.796 -20.004 -99.200 -91.000 TRP6 308 1.020 -22.494 32.694 -21.504 -99.200 -91.000 TYR 326 0.840 -28.883 49.961 -41.859 -99.200 -91.000 TYR 328 0.840 -29.350 55.354 -35.686 -99.200 -91.000 HIS 329 0.900 -29.229 52.772 -32.624 -99.200 -91.000 TRP 345 1.040 -23.244 31.216 -35.452 -99.200 -91.000 TRP6 345 1.020 -23.706 31.066 -33.143 -99.200 -91.000 PHE 346 1.000 -21.704 39.429 -36.941 -99.200 -91.000 TYR 349 0.840 -20.871 40.360 -31.282 -99.200 -91.000 PHE 350 1.000 -19.263 30.871 -30.758 -99.200 -91.000 PHE 361 1.000 -16.748 29.811 -22.098 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1ocbB1 ASN 90 HA 0.02 -0.02 0.16 -0.75 4.76 4.17 1ocbB1 ASN 90 HB2 0.01 -0.01 0.04 -0.04 2.88 2.89 1ocbB1 ASN 90 HB3 0.01 -0.03 -0.00 -0.04 2.79 2.72 1ocbB1 ASN 90 HD21 0.01 -0.04 -0.07 -0.04 7.03 6.89 1ocbB1 ASN 90 HD22 0.01 0.01 -0.18 -0.04 7.74 7.54 1ocbB1 GLY 91 H 0.01 0.21 0.06 -0.55 8.43 8.17 1ocbB1 GLY 91 HA2 0.02 -0.01 0.49 -0.51 4.01 4.01 1ocbB1 GLY 91 HA3 0.01 0.02 0.24 -0.51 4.01 3.77 1ocbB1 ASN 92 H 0.04 0.10 0.19 -0.55 8.53 8.32 1ocbB1 ASN 92 HA 0.11 0.15 0.64 -0.75 4.76 4.90 1ocbB1 ASN 92 HB2 0.07 0.08 0.17 -0.04 2.88 3.16 1ocbB1 ASN 92 HB3 0.07 -0.06 0.22 -0.04 2.79 2.97 1ocbB1 ASN 92 HD21 0.04 0.47 0.23 -0.04 7.03 7.73 1ocbB1 ASN 92 HD22 0.04 -0.02 0.11 -0.04 7.74 7.83 1ocbB1 PRO 93 HA -0.03 0.17 0.21 -0.51 4.44 4.28 1ocbB1 PRO 93 HB2 -0.20 -0.02 -0.11 -0.04 2.28 1.91 1ocbB1 PRO 93 HB3 -0.05 0.11 0.00 -0.04 2.02 2.04 1ocbB1 PRO 93 HG2 0.16 -0.07 -0.09 -0.04 2.03 1.99 1ocbB1 PRO 93 HG3 0.09 0.04 -0.00 -0.04 2.03 2.12 1ocbB1 PRO 93 HD2 0.30 -0.03 0.15 -0.04 3.68 4.05 1ocbB1 PRO 93 HD3 0.09 0.38 0.26 -0.04 3.65 4.35 1ocbB1 PHE 94 H 0.30 0.03 -0.46 -0.55 8.34 7.66 1ocbB1 PHE 94 HA 0.01 0.18 0.63 -0.75 4.62 4.69 1ocbB1 PHE 94 HB2 -0.01 0.10 -0.08 -0.04 3.15 3.13 1ocbB1 PHE 94 HB3 -0.01 -0.07 -0.01 -0.04 3.06 2.93 1ocbB1 PHE 94 HD2 0.03 0.01 -0.17 -0.04 7.28 7.11 1ocbB1 PHE 94 HE2 0.00 -0.01 -0.20 -0.04 7.38 7.13 1ocbB1 PHE 94 HZ 0.12 -0.08 -0.21 -0.04 7.32 7.10 1ocbB1 GLU 95 H 0.09 0.43 -0.22 -0.55 8.60 8.36 1ocbB1 GLU 95 HA 0.05 0.03 0.77 -0.75 4.29 4.39 1ocbB1 GLU 95 HB2 0.04 0.19 0.15 -0.04 2.09 2.43 1ocbB1 GLU 95 HB3 0.02 -0.03 0.02 -0.04 1.99 1.96 1ocbB1 GLU 95 HG2 0.06 -0.03 -0.03 -0.04 2.34 2.30 1ocbB1 GLU 95 HG3 0.03 -0.01 0.07 -0.04 2.34 2.39 1ocbB1 GLY 96 H 0.01 0.10 0.15 -0.55 8.43 8.14 1ocbB1 GLY 96 HA2 -0.01 -0.05 0.32 -0.51 4.01 3.76 1ocbB1 GLY 96 HA3 -0.01 0.10 0.38 -0.51 4.01 3.98 1ocbB1 VAL 97 H -0.00 0.18 -0.32 -0.55 8.24 7.55 1ocbB1 VAL 97 HA -0.05 0.17 0.58 -0.75 4.13 4.08 1ocbB1 VAL 97 HB -0.02 0.11 -0.03 -0.04 2.12 2.14 1ocbB1 VAL 97 HG13 -0.03 -0.00 -0.28 -0.04 0.97 0.62 1ocbB1 VAL 97 HG23 -0.04 -0.03 -0.34 -0.04 0.95 0.51 1ocbB1 GLN 98 H -0.14 0.61 -0.04 -0.55 8.47 8.36 1ocbB1 GLN 98 HA -0.03 0.11 0.76 -0.75 4.36 4.46 1ocbB1 GLN 98 HB2 -0.56 -0.05 -0.15 -0.04 2.15 1.36 1ocbB1 GLN 98 HB3 -0.09 -0.01 0.01 -0.04 2.02 1.89 1ocbB1 GLN 98 HG2 -0.13 -0.03 -0.03 -0.04 2.40 2.16 1ocbB1 GLN 98 HG3 -0.27 0.10 -0.18 -0.04 2.39 2.00 1ocbB1 GLN 98 HE21 -0.28 -0.13 -0.12 -0.04 6.97 6.40 1ocbB1 GLN 98 HE22 -0.40 0.59 -0.21 -0.04 7.69 7.62 1ocbB1 LEU 99 H 0.08 0.16 0.08 -0.55 8.37 8.13 1ocbB1 LEU 99 HA 0.14 0.17 0.81 -0.75 4.35 4.72 1ocbB1 LEU 99 HB2 0.06 -0.01 0.13 -0.04 1.64 1.78 1ocbB1 LEU 99 HB3 0.07 0.07 -0.04 -0.04 1.64 1.69 1ocbB1 LEU 99 HG 0.11 -0.02 -0.12 -0.04 1.64 1.58 1ocbB1 LEU 99 HD13 0.20 -0.01 -0.07 -0.04 0.93 1.02 1ocbB1 LEU 99 HD23 0.05 0.01 -0.20 -0.04 0.89 0.71 1ocbB1 TRP 100 H 0.36 0.54 0.27 -0.55 7.97 8.58 1ocbB1 TRP 100 HA -0.02 0.02 0.41 -0.75 4.62 4.28 1ocbB1 TRP 100 HB2 -0.02 0.01 0.01 -0.04 3.23 3.19 1ocbB1 TRP 100 HB3 -0.05 -0.03 0.08 -0.04 3.23 3.19 1ocbB1 TRP 100 HD1 -0.07 -0.12 -0.30 -0.04 7.22 6.69 1ocbB1 TRP 100 HE1 -0.14 -0.21 -0.02 -0.04 10.20 9.80 1ocbB1 TRP 100 HE3 -1.22 0.01 -0.04 -0.04 7.59 6.30 1ocbB1 TRP 100 HZ2 -0.15 -0.08 -0.02 -0.04 7.44 7.14 1ocbB1 TRP 100 HZ3 -0.66 0.00 -0.02 -0.04 7.13 6.41 1ocbB1 TRP 100 HH2 -0.19 0.00 -0.06 -0.04 7.19 6.90 1ocbB1 ALA 101 H -0.60 0.16 0.17 -0.55 8.40 7.59 1ocbB1 ALA 101 HA -0.12 0.04 0.65 -0.75 4.34 4.16 1ocbB1 ALA 101 HB3 -0.24 0.07 0.01 -0.04 1.41 1.21 1ocbB1 ASN 102 H 0.01 0.20 0.19 -0.55 8.53 8.38 1ocbB1 ASN 102 HA 0.02 0.15 0.48 -0.75 4.76 4.65 1ocbB1 ASN 102 HB2 0.09 -0.11 0.18 -0.04 2.88 2.99 1ocbB1 ASN 102 HB3 0.26 0.16 0.13 -0.04 2.79 3.30 1ocbB1 ASN 102 HD21 0.28 0.05 -0.07 -0.04 7.03 7.25 1ocbB1 ASN 102 HD22 0.21 0.26 0.08 -0.04 7.74 8.24 1ocbB1 ASN 103 H -0.36 0.16 0.19 -0.55 8.53 7.98 1ocbB1 ASN 103 HA -0.19 0.22 0.47 -0.75 4.76 4.50 1ocbB1 ASN 103 HB2 -0.16 0.09 0.11 -0.04 2.88 2.88 1ocbB1 ASN 103 HB3 -0.40 -0.02 0.05 -0.04 2.79 2.37 1ocbB1 ASN 103 HD21 -0.06 0.03 0.00 -0.04 7.03 6.96 1ocbB1 ASN 103 HD22 -0.08 -0.02 -0.04 -0.04 7.74 7.56 1ocbB1 TYR 104 H -0.56 0.07 -0.20 -0.55 8.29 7.05 1ocbB1 TYR 104 HA 0.04 0.13 0.58 -0.75 4.56 4.55 1ocbB1 TYR 104 HB2 0.15 0.03 0.10 -0.04 3.06 3.30 1ocbB1 TYR 104 HB3 0.09 0.04 0.08 -0.04 2.98 3.15 1ocbB1 TYR 104 HD2 0.10 0.05 0.02 -0.04 7.15 7.28 1ocbB1 TYR 104 HE2 0.08 0.08 0.02 -0.04 6.85 6.99 1ocbB1 TYR 105 H 0.28 0.14 -0.05 -0.55 8.29 8.10 1ocbB1 TYR 105 HA 0.08 0.03 0.53 -0.75 4.56 4.45 1ocbB1 TYR 105 HB2 0.21 -0.03 0.11 -0.04 3.06 3.31 1ocbB1 TYR 105 HB3 0.10 0.17 0.11 -0.04 2.98 3.32 1ocbB1 TYR 105 HD2 0.22 0.08 -0.04 -0.04 7.15 7.36 1ocbB1 TYR 105 HE2 0.39 0.11 -0.25 -0.04 6.85 7.06 1ocbB1 ARG 106 H 0.06 0.29 -0.21 -0.55 8.46 8.04 1ocbB1 ARG 106 HA -0.01 0.09 0.40 -0.75 4.34 4.07 1ocbB1 ARG 106 HB2 -0.03 0.24 0.09 -0.04 1.90 2.15 1ocbB1 ARG 106 HB3 -0.08 -0.06 0.11 -0.04 1.80 1.73 1ocbB1 ARG 106 HG2 -0.03 -0.07 -0.24 -0.04 1.67 1.29 1ocbB1 ARG 106 HG3 0.09 0.02 -0.01 -0.04 1.67 1.73 1ocbB1 ARG 106 HD2 -0.14 -0.05 -0.04 -0.04 3.22 2.94 1ocbB1 ARG 106 HD3 -0.18 -0.02 -0.05 -0.04 3.22 2.93 1ocbB1 SER 107 H -0.07 0.45 -0.33 -0.55 8.46 7.97 1ocbB1 SER 107 HA -0.08 0.02 0.45 -0.75 4.49 4.13 1ocbB1 SER 107 HB2 -0.01 0.05 0.20 -0.04 3.95 4.15 1ocbB1 SER 107 HB3 -0.05 -0.07 0.06 -0.04 3.93 3.83 1ocbB1 GLU 108 H -0.25 0.50 -0.14 -0.55 8.60 8.17 1ocbB1 GLU 108 HA -0.48 -0.01 0.36 -0.75 4.29 3.40 1ocbB1 GLU 108 HB2 -0.81 0.17 0.17 -0.04 2.09 1.59 1ocbB1 GLU 108 HB3 -1.60 -0.09 -0.02 -0.04 1.99 0.23 1ocbB1 GLU 108 HG2 -0.18 -0.08 0.04 -0.04 2.34 2.08 1ocbB1 GLU 108 HG3 -0.11 0.20 0.10 -0.04 2.34 2.50 1ocbB1 VAL 109 H -0.67 0.61 -0.14 -0.55 8.24 7.49 1ocbB1 VAL 109 HA -0.93 -0.08 0.38 -0.75 4.13 2.75 1ocbB1 VAL 109 HB -0.38 0.15 0.17 -0.04 2.12 2.02 1ocbB1 VAL 109 HG13 -0.29 0.04 -0.12 -0.04 0.97 0.55 1ocbB1 VAL 109 HG23 -0.69 0.04 0.01 -0.04 0.95 0.27 1ocbB1 HIS 110 H -0.17 0.62 -0.07 -0.55 8.41 8.25 1ocbB1 HIS 110 HA -0.13 0.03 0.42 -0.75 4.63 4.19 1ocbB1 HIS 110 HB2 -0.14 0.09 0.12 -0.04 3.26 3.29 1ocbB1 HIS 110 HB3 -0.10 -0.04 0.01 -0.04 3.20 3.03 1ocbB1 HIS 110 HD2 -0.12 0.13 0.06 -0.04 6.97 7.01 1ocbB1 HIS 110 HE1 -0.03 -0.02 -0.00 -0.04 7.75 7.65 1ocbB1 THR 111 H -0.18 0.59 -0.05 -0.55 8.28 8.09 1ocbB1 THR 111 HA -0.06 0.17 0.79 -0.75 4.39 4.53 1ocbB1 THR 111 HB -0.07 -0.06 0.09 -0.04 4.32 4.24 1ocbB1 THR 111 HG23 -0.06 -0.00 0.01 -0.04 1.22 1.14 1ocbB1 LEU 112 H -0.35 0.33 -0.07 -0.55 8.37 7.73 1ocbB1 LEU 112 HA -0.11 0.18 0.93 -0.75 4.35 4.59 1ocbB1 LEU 112 HB2 -0.81 0.10 0.11 -0.04 1.64 1.00 1ocbB1 LEU 112 HB3 -0.14 -0.09 0.01 -0.04 1.64 1.38 1ocbB1 LEU 112 HG -0.32 0.02 -0.01 -0.04 1.64 1.30 1ocbB1 LEU 112 HD13 -0.22 -0.03 0.02 -0.04 0.93 0.66 1ocbB1 LEU 112 HD23 -0.07 0.03 -0.10 -0.04 0.89 0.71 1ocbB1 ALA 113 H -0.46 0.33 0.17 -0.55 8.40 7.89 1ocbB1 ALA 113 HA 0.13 0.03 0.60 -0.75 4.34 4.35 1ocbB1 ALA 113 HB3 -0.09 0.01 0.11 -0.04 1.41 1.40 1ocbB1 ILE 114 H -0.16 0.73 0.19 -0.55 8.25 8.46 1ocbB1 ILE 114 HA 0.02 -0.03 0.32 -0.75 4.18 3.74 1ocbB1 ILE 114 HB -0.12 0.13 0.15 -0.04 1.89 2.02 1ocbB1 ILE 114 HG12 -0.04 -0.02 0.05 -0.04 1.49 1.44 1ocbB1 ILE 114 HG13 -0.11 -0.05 -0.01 -0.04 1.21 1.00 1ocbB1 ILE 114 HG23 -0.01 -0.01 -0.11 -0.04 0.93 0.76 1ocbB1 ILE 114 HD13 -0.44 -0.02 -0.16 -0.04 0.88 0.23 1ocbB1 PRO 115 HA 0.01 0.08 0.46 -0.51 4.44 4.48 1ocbB1 PRO 115 HB2 -0.00 0.03 -0.16 -0.04 2.28 2.10 1ocbB1 PRO 115 HB3 -0.00 -0.03 0.05 -0.04 2.02 2.00 1ocbB1 PRO 115 HG2 -0.03 0.19 -0.19 -0.04 2.03 1.95 1ocbB1 PRO 115 HG3 -0.02 0.04 -0.00 -0.04 2.03 2.01 1ocbB1 PRO 115 HD2 -0.07 -0.02 -0.88 -0.04 3.68 2.68 1ocbB1 PRO 115 HD3 -0.06 0.24 -0.12 -0.04 3.65 3.67 1ocbB1 GLN 116 H 0.03 0.43 -0.54 -0.55 8.47 7.84 1ocbB1 GLN 116 HA 0.04 0.10 0.75 -0.75 4.36 4.50 1ocbB1 GLN 116 HB2 0.09 0.14 0.10 -0.04 2.15 2.45 1ocbB1 GLN 116 HB3 0.08 -0.14 0.14 -0.04 2.02 2.06 1ocbB1 GLN 116 HG2 0.05 -0.03 -0.02 -0.04 2.40 2.36 1ocbB1 GLN 116 HG3 0.04 0.13 -0.09 -0.04 2.39 2.44 1ocbB1 GLN 116 HE21 0.09 -0.12 0.02 -0.04 6.97 6.92 1ocbB1 GLN 116 HE22 0.05 0.08 0.03 -0.04 7.69 7.81 1ocbB1 ILE 117 H 0.05 0.56 -0.15 -0.55 8.25 8.16 1ocbB1 ILE 117 HA 0.06 0.03 0.83 -0.75 4.18 4.35 1ocbB1 ILE 117 HB 0.07 0.10 0.08 -0.04 1.89 2.10 1ocbB1 ILE 117 HG12 0.13 -0.06 -0.11 -0.04 1.49 1.41 1ocbB1 ILE 117 HG13 0.13 0.15 -0.25 -0.04 1.21 1.21 1ocbB1 ILE 117 HG23 0.06 -0.03 -0.24 -0.04 0.93 0.68 1ocbB1 ILE 117 HD13 0.26 -0.03 -0.20 -0.04 0.88 0.87 1ocbB1 THR 118 H 0.04 0.06 0.13 -0.55 8.28 7.96 1ocbB1 THR 118 HA 0.03 0.24 0.70 -0.75 4.39 4.61 1ocbB1 THR 118 HB 0.02 -0.07 0.08 -0.04 4.32 4.31 1ocbB1 THR 118 HG23 0.02 -0.00 -0.04 -0.04 1.22 1.15 1ocbB1 ASP 119 H 0.03 0.02 0.07 -0.55 8.40 7.96 1ocbB1 ASP 119 HA 0.02 0.15 0.34 -0.75 4.63 4.39 1ocbB1 ASP 119 HB2 0.02 0.08 0.14 -0.04 2.71 2.90 1ocbB1 ASP 119 HB3 0.02 -0.03 0.17 -0.04 2.70 2.82 1ocbB1 PRO 120 HA 0.02 0.14 0.40 -0.51 4.44 4.50 1ocbB1 PRO 120 HB2 0.02 -0.00 0.02 -0.04 2.28 2.28 1ocbB1 PRO 120 HB3 0.02 0.07 0.10 -0.04 2.02 2.16 1ocbB1 PRO 120 HG2 0.02 0.02 0.11 -0.04 2.03 2.14 1ocbB1 PRO 120 HG3 0.02 0.12 0.14 -0.04 2.03 2.27 1ocbB1 PRO 120 HD2 0.02 0.02 0.25 -0.04 3.68 3.92 1ocbB1 PRO 120 HD3 0.02 0.28 0.30 -0.04 3.65 4.21 1ocbB1 ALA 121 H 0.02 0.12 -0.12 -0.55 8.40 7.88 1ocbB1 ALA 121 HA 0.03 0.14 0.59 -0.75 4.34 4.35 1ocbB1 ALA 121 HB3 0.03 0.02 0.04 -0.04 1.41 1.46 1ocbB1 LEU 122 H 0.03 0.09 -0.24 -0.55 8.37 7.71 1ocbB1 LEU 122 HA 0.04 0.09 0.44 -0.75 4.35 4.16 1ocbB1 LEU 122 HB2 0.03 0.03 0.08 -0.04 1.64 1.74 1ocbB1 LEU 122 HB3 0.05 0.03 -0.07 -0.04 1.64 1.61 1ocbB1 LEU 122 HG 0.02 -0.04 0.00 -0.04 1.64 1.58 1ocbB1 LEU 122 HD13 0.02 -0.01 0.02 -0.04 0.93 0.92 1ocbB1 LEU 122 HD23 0.00 0.02 -0.03 -0.04 0.89 0.84 1ocbB1 ARG 123 H 0.04 0.44 -0.26 -0.55 8.46 8.13 1ocbB1 ARG 123 HA 0.04 0.05 0.45 -0.75 4.34 4.12 1ocbB1 ARG 123 HB2 0.03 0.04 0.09 -0.04 1.90 2.02 1ocbB1 ARG 123 HB3 0.02 -0.01 -0.01 -0.04 1.80 1.76 1ocbB1 ARG 123 HG2 0.03 0.08 -0.02 -0.04 1.67 1.72 1ocbB1 ARG 123 HG3 0.04 -0.02 -0.33 -0.04 1.67 1.32 1ocbB1 ARG 123 HD2 0.03 0.22 -0.07 -0.04 3.22 3.36 1ocbB1 ARG 123 HD3 0.02 -0.09 -0.22 -0.04 3.22 2.89 1ocbB1 ALA 124 H 0.03 0.50 -0.13 -0.55 8.40 8.25 1ocbB1 ALA 124 HA 0.03 0.02 0.41 -0.75 4.34 4.05 1ocbB1 ALA 124 HB3 0.04 0.02 0.11 -0.04 1.41 1.54 1ocbB1 ALA 125 H 0.05 0.41 -0.22 -0.55 8.40 8.09 1ocbB1 ALA 125 HA 0.10 0.18 0.39 -0.75 4.34 4.26 1ocbB1 ALA 125 HB3 0.08 -0.00 0.13 -0.04 1.41 1.58 1ocbB1 ALA 126 H 0.03 0.57 -0.22 -0.55 8.40 8.23 1ocbB1 ALA 126 HA 0.08 -0.01 0.37 -0.75 4.34 4.02 1ocbB1 ALA 126 HB3 0.20 0.02 0.07 -0.04 1.41 1.66 1ocbB1 SER 127 H -0.02 0.48 -0.23 -0.55 8.46 8.15 1ocbB1 SER 127 HA -0.15 -0.01 0.41 -0.75 4.49 3.99 1ocbB1 SER 127 HB2 0.00 -0.00 0.10 -0.04 3.95 4.00 1ocbB1 SER 127 HB3 0.03 0.15 0.16 -0.04 3.93 4.23 1ocbB1 ALA 128 H -0.01 0.41 -0.30 -0.55 8.40 7.95 1ocbB1 ALA 128 HA 0.04 0.02 0.39 -0.75 4.34 4.04 1ocbB1 ALA 128 HB3 0.14 0.03 0.11 -0.04 1.41 1.65 1ocbB1 VAL 129 H -0.30 0.49 -0.05 -0.55 8.24 7.82 1ocbB1 VAL 129 HA -0.37 0.05 0.48 -0.75 4.13 3.54 1ocbB1 VAL 129 HB -1.42 0.03 0.10 -0.04 2.12 0.79 1ocbB1 VAL 129 HG13 0.02 0.01 0.02 -0.04 0.97 0.98 1ocbB1 VAL 129 HG23 -0.65 -0.02 0.03 -0.04 0.95 0.27 1ocbB1 ALA 130 H 0.00 0.45 -0.31 -0.55 8.40 8.00 1ocbB1 ALA 130 HA 0.25 -0.05 0.37 -0.75 4.34 4.16 1ocbB1 ALA 130 HB3 0.01 0.03 0.09 -0.04 1.41 1.51 1ocbB1 GLU 131 H 0.01 0.37 -0.57 -0.55 8.60 7.87 1ocbB1 GLU 131 HA -0.05 0.08 0.77 -0.75 4.29 4.33 1ocbB1 GLU 131 HB2 -0.01 0.18 0.07 -0.04 2.09 2.29 1ocbB1 GLU 131 HB3 -0.05 -0.07 0.13 -0.04 1.99 1.95 1ocbB1 GLU 131 HG2 0.02 0.19 0.00 -0.04 2.34 2.51 1ocbB1 GLU 131 HG3 -0.02 -0.06 0.01 -0.04 2.34 2.23 1ocbB1 VAL 132 H -0.04 0.43 -0.18 -0.55 8.24 7.90 1ocbB1 VAL 132 HA -0.22 0.10 0.61 -0.75 4.13 3.87 1ocbB1 VAL 132 HB -0.38 0.02 0.16 -0.04 2.12 1.89 1ocbB1 VAL 132 HG13 -1.52 -0.02 -0.08 -0.04 0.97 -0.70 1ocbB1 VAL 132 HG23 -0.12 0.01 0.07 -0.04 0.95 0.87 1ocbB1 PRO 133 HA -0.05 -0.01 0.55 -0.51 4.44 4.42 1ocbB1 PRO 133 HB2 0.01 -0.04 -0.14 -0.04 2.28 2.07 1ocbB1 PRO 133 HB3 -0.03 0.10 -0.39 -0.04 2.02 1.66 1ocbB1 PRO 133 HG2 -0.06 -0.08 0.15 -0.04 2.03 2.00 1ocbB1 PRO 133 HG3 -0.03 0.09 0.12 -0.04 2.03 2.17 1ocbB1 PRO 133 HD2 -0.25 0.03 0.23 -0.04 3.68 3.65 1ocbB1 PRO 133 HD3 -0.13 0.29 0.31 -0.04 3.65 4.08 1ocbB1 SER 134 H 0.04 0.21 0.29 -0.55 8.46 8.45 1ocbB1 SER 134 HA 0.32 0.15 0.84 -0.75 4.49 5.04 1ocbB1 SER 134 HB2 0.35 0.02 -0.08 -0.04 3.95 4.20 1ocbB1 SER 134 HB3 0.38 -0.05 -0.02 -0.04 3.93 4.19 1ocbB1 PHE 135 H 0.62 0.41 0.32 -0.55 8.34 9.14 1ocbB1 PHE 135 HA 0.15 0.13 0.34 -0.75 4.62 4.48 1ocbB1 PHE 135 HB2 0.15 0.08 0.21 -0.04 3.15 3.55 1ocbB1 PHE 135 HB3 -0.10 -0.06 -0.20 -0.04 3.06 2.66 1ocbB1 PHE 135 HD2 0.03 0.05 -0.33 -0.04 7.28 6.98 1ocbB1 PHE 135 HE2 0.09 0.02 -0.23 -0.04 7.38 7.22 1ocbB1 PHE 135 HZ 0.17 0.04 -0.23 -0.04 7.32 7.26 1ocbB1 GLN 136 H 0.18 0.64 0.42 -0.55 8.47 9.17 1ocbB1 GLN 136 HA 0.44 0.08 0.92 -0.75 4.36 5.04 1ocbB1 GLN 136 HB2 0.29 0.02 0.20 -0.04 2.15 2.62 1ocbB1 GLN 136 HB3 0.19 0.07 0.25 -0.04 2.02 2.49 1ocbB1 GLN 136 HG2 0.22 0.00 -0.22 -0.04 2.40 2.36 1ocbB1 GLN 136 HG3 0.37 -0.07 0.09 -0.04 2.39 2.74 1ocbB1 GLN 136 HE21 0.14 0.22 -0.42 -0.04 6.97 6.87 1ocbB1 GLN 136 HE22 0.06 -0.05 -0.22 -0.04 7.69 7.44 1ocbB1 TRP 137 H 0.52 0.18 0.20 -0.55 7.97 8.33 1ocbB1 TRP 137 HA 0.17 0.09 0.72 -0.75 4.62 4.84 1ocbB1 TRP 137 HB2 0.13 -0.00 0.16 -0.04 3.23 3.48 1ocbB1 TRP 137 HB3 0.13 -0.01 -0.07 -0.04 3.23 3.24 1ocbB1 TRP 137 HD1 0.18 0.14 -0.14 -0.04 7.22 7.36 1ocbB1 TRP 137 HE1 0.10 0.65 0.01 -0.04 10.20 10.91 1ocbB1 TRP 137 HE3 -0.10 0.01 -0.12 -0.04 7.59 7.34 1ocbB1 TRP 137 HZ2 -0.10 -0.14 -0.31 -0.04 7.44 6.85 1ocbB1 TRP 137 HZ3 -1.42 -0.01 -0.08 -0.04 7.13 5.59 1ocbB1 TRP 137 HH2 -0.30 -0.06 -0.13 -0.04 7.19 6.66 1ocbB1 LEU 138 H 0.23 0.80 0.28 -0.55 8.37 9.13 1ocbB1 LEU 138 HA 0.19 0.06 0.84 -0.75 4.35 4.68 1ocbB1 LEU 138 HB2 0.23 -0.04 0.29 -0.04 1.64 2.09 1ocbB1 LEU 138 HB3 0.20 -0.04 0.09 -0.04 1.64 1.85 1ocbB1 LEU 138 HG 0.10 0.11 -0.02 -0.04 1.64 1.79 1ocbB1 LEU 138 HD13 -0.03 -0.00 -0.06 -0.04 0.93 0.80 1ocbB1 LEU 138 HD23 0.08 -0.00 -0.21 -0.04 0.89 0.71 1ocbB1 ASP 139 H 0.24 0.29 -0.13 -0.55 8.40 8.26 1ocbB1 ASP 139 HA 0.31 0.38 0.52 -0.75 4.63 5.08 1ocbB1 ASP 139 HB2 0.30 0.05 0.10 -0.04 2.71 3.13 1ocbB1 ASP 139 HB3 0.42 -0.04 -0.02 -0.04 2.70 3.02 1ocbB1 ARG 140 H 0.08 0.11 -0.09 -0.55 8.46 8.01 1ocbB1 ARG 140 HA -0.25 0.17 0.75 -0.75 4.34 4.26 1ocbB1 ARG 140 HB2 -0.01 -0.04 0.04 -0.04 1.90 1.85 1ocbB1 ARG 140 HB3 -0.08 -0.09 0.03 -0.04 1.80 1.62 1ocbB1 ARG 140 HG2 -0.12 0.02 0.04 -0.04 1.67 1.57 1ocbB1 ARG 140 HG3 -0.05 0.10 -0.44 -0.04 1.67 1.24 1ocbB1 ARG 140 HD2 -0.03 -0.02 -0.02 -0.04 3.22 3.11 1ocbB1 ARG 140 HD3 -0.02 0.09 -0.05 -0.04 3.22 3.20 1ocbB1 ASN 141 H -0.36 0.21 0.12 -0.55 8.53 7.96 1ocbB1 ASN 141 HA 0.26 0.12 0.34 -0.75 4.76 4.73 1ocbB1 ASN 141 HB2 -0.17 0.05 0.11 -0.04 2.88 2.84 1ocbB1 ASN 141 HB3 0.09 -0.01 0.10 -0.04 2.79 2.93 1ocbB1 ASN 141 HD21 0.27 0.05 -0.06 -0.04 7.03 7.25 1ocbB1 ASN 141 HD22 0.30 -0.01 -0.07 -0.04 7.74 7.92 1ocbB1 VAL 142 H 0.01 0.09 -0.19 -0.55 8.24 7.60 1ocbB1 VAL 142 HA 0.07 0.10 0.41 -0.75 4.13 3.96 1ocbB1 VAL 142 HB 0.03 0.01 0.09 -0.04 2.12 2.21 1ocbB1 VAL 142 HG13 0.00 -0.00 -0.10 -0.04 0.97 0.83 1ocbB1 VAL 142 HG23 0.03 0.02 0.03 -0.04 0.95 0.99 1ocbB1 THR 143 H 0.05 0.43 -0.44 -0.55 8.28 7.77 1ocbB1 THR 143 HA -0.00 -0.01 0.41 -0.75 4.39 4.03 1ocbB1 THR 143 HB 0.01 -0.04 0.15 -0.04 4.32 4.40 1ocbB1 THR 143 HG23 0.03 0.01 0.09 -0.04 1.22 1.30 1ocbB1 VAL 144 H 0.08 0.53 -0.24 -0.55 8.24 8.07 1ocbB1 VAL 144 HA 0.01 0.05 0.36 -0.75 4.13 3.79 1ocbB1 VAL 144 HB 0.08 0.08 0.16 -0.04 2.12 2.40 1ocbB1 VAL 144 HG13 -0.02 0.01 -0.18 -0.04 0.97 0.74 1ocbB1 VAL 144 HG23 -0.00 0.00 0.05 -0.04 0.95 0.96 1ocbB1 ASP 145 H 0.05 0.20 -0.05 -0.55 8.40 8.05 1ocbB1 ASP 145 HA 0.04 0.20 0.68 -0.75 4.63 4.79 1ocbB1 ASP 145 HB2 0.05 -0.02 0.09 -0.04 2.71 2.79 1ocbB1 ASP 145 HB3 0.04 0.03 0.10 -0.04 2.70 2.83 1ocbB1 THR 146 H 0.02 0.07 -0.62 -0.55 8.28 7.20 1ocbB1 THR 146 HA 0.03 0.27 0.96 -0.75 4.39 4.89 1ocbB1 THR 146 HB 0.01 0.01 0.05 -0.04 4.32 4.34 1ocbB1 THR 146 HG23 0.02 0.00 -0.09 -0.04 1.22 1.12 1ocbB1 LEU 147 H -0.04 0.14 0.19 -0.55 8.37 8.12 1ocbB1 LEU 147 HA -0.01 0.05 0.33 -0.75 4.35 3.97 1ocbB1 LEU 147 HB2 -0.15 0.07 0.16 -0.04 1.64 1.68 1ocbB1 LEU 147 HB3 -0.63 -0.01 0.10 -0.04 1.64 1.06 1ocbB1 LEU 147 HG -0.13 -0.04 0.14 -0.04 1.64 1.57 1ocbB1 LEU 147 HD13 -0.42 0.01 0.05 -0.04 0.93 0.53 1ocbB1 LEU 147 HD23 -0.21 0.00 -0.03 -0.04 0.89 0.61 1ocbB1 LEU 148 H -0.01 0.52 -0.01 -0.55 8.37 8.33 1ocbB1 LEU 148 HA 0.00 0.04 0.48 -0.75 4.35 4.11 1ocbB1 LEU 148 HB2 0.00 -0.08 0.05 -0.04 1.64 1.58 1ocbB1 LEU 148 HB3 -0.01 0.28 0.23 -0.04 1.64 2.10 1ocbB1 LEU 148 HG -0.07 0.04 -0.27 -0.04 1.64 1.29 1ocbB1 LEU 148 HD13 -0.04 -0.01 -0.04 -0.04 0.93 0.81 1ocbB1 LEU 148 HD23 -0.03 0.01 -0.02 -0.04 0.89 0.81 1ocbB1 VAL 149 H -0.01 0.21 -0.24 -0.55 8.24 7.64 1ocbB1 VAL 149 HA -0.19 0.07 0.41 -0.75 4.13 3.66 1ocbB1 VAL 149 HB 0.03 0.13 -0.04 -0.04 2.12 2.19 1ocbB1 VAL 149 HG13 0.13 -0.00 -0.08 -0.04 0.97 0.98 1ocbB1 VAL 149 HG23 0.08 0.05 0.05 -0.04 0.95 1.08 1ocbB1 GLN 150 H 0.02 0.52 -0.19 -0.55 8.47 8.27 1ocbB1 GLN 150 HA 0.01 0.04 0.26 -0.75 4.36 3.92 1ocbB1 GLN 150 HB2 0.08 0.00 0.05 -0.04 2.15 2.24 1ocbB1 GLN 150 HB3 0.17 0.00 0.12 -0.04 2.02 2.26 1ocbB1 GLN 150 HG2 0.11 0.01 -0.48 -0.04 2.40 1.99 1ocbB1 GLN 150 HG3 0.07 0.00 -0.02 -0.04 2.39 2.40 1ocbB1 GLN 150 HE21 0.11 -0.01 -0.04 -0.04 6.97 6.99 1ocbB1 GLN 150 HE22 0.06 -0.00 -0.07 -0.04 7.69 7.64 1ocbB1 THR 151 H 0.08 0.55 -0.06 -0.55 8.28 8.30 1ocbB1 THR 151 HA -0.05 -0.03 0.57 -0.75 4.39 4.13 1ocbB1 THR 151 HB 0.01 0.13 0.19 -0.04 4.32 4.61 1ocbB1 THR 151 HG23 -0.08 -0.00 -0.11 -0.04 1.22 0.99 1ocbB1 LEU 152 H -0.32 0.60 -0.12 -0.55 8.37 7.99 1ocbB1 LEU 152 HA -0.45 0.02 0.41 -0.75 4.35 3.58 1ocbB1 LEU 152 HB2 -1.17 0.07 0.13 -0.04 1.64 0.63 1ocbB1 LEU 152 HB3 -1.36 0.01 0.05 -0.04 1.64 0.29 1ocbB1 LEU 152 HG -0.30 0.06 0.04 -0.04 1.64 1.40 1ocbB1 LEU 152 HD13 -0.24 -0.01 -0.13 -0.04 0.93 0.51 1ocbB1 LEU 152 HD23 -0.19 0.00 -0.05 -0.04 0.89 0.61 1ocbB1 SER 153 H -0.34 0.58 -0.22 -0.55 8.46 7.94 1ocbB1 SER 153 HA 0.10 0.02 0.32 -0.75 4.49 4.18 1ocbB1 SER 153 HB2 -0.04 0.09 0.18 -0.04 3.95 4.14 1ocbB1 SER 153 HB3 0.04 -0.08 0.03 -0.04 3.93 3.88 1ocbB1 GLU 154 H -0.22 0.51 -0.12 -0.55 8.60 8.23 1ocbB1 GLU 154 HA -0.12 -0.00 0.43 -0.75 4.29 3.85 1ocbB1 GLU 154 HB2 -0.34 0.12 0.20 -0.04 2.09 2.03 1ocbB1 GLU 154 HB3 -0.06 -0.04 0.01 -0.04 1.99 1.86 1ocbB1 GLU 154 HG2 0.06 -0.04 0.04 -0.04 2.34 2.36 1ocbB1 GLU 154 HG3 -0.01 0.10 0.09 -0.04 2.34 2.48 1ocbB1 ILE 155 H -0.72 0.54 -0.14 -0.55 8.25 7.38 1ocbB1 ILE 155 HA -0.95 -0.02 0.44 -0.75 4.18 2.91 1ocbB1 ILE 155 HB -0.50 0.10 0.12 -0.04 1.89 1.57 1ocbB1 ILE 155 HG12 -1.03 -0.05 -0.09 -0.04 1.49 0.28 1ocbB1 ILE 155 HG13 -2.15 -0.01 -0.00 -0.04 1.21 -0.99 1ocbB1 ILE 155 HG23 -0.14 -0.02 -0.18 -0.04 0.93 0.55 1ocbB1 ILE 155 HD13 -0.43 -0.01 -0.22 -0.04 0.88 0.18 1ocbB1 ARG 156 H -0.19 0.67 -0.05 -0.55 8.46 8.34 1ocbB1 ARG 156 HA -0.02 0.04 0.44 -0.75 4.34 4.04 1ocbB1 ARG 156 HB2 0.13 0.02 0.10 -0.04 1.90 2.11 1ocbB1 ARG 156 HB3 0.06 0.12 0.18 -0.04 1.80 2.12 1ocbB1 ARG 156 HG2 0.02 -0.02 -0.30 -0.04 1.67 1.33 1ocbB1 ARG 156 HG3 0.02 -0.02 0.01 -0.04 1.67 1.64 1ocbB1 ARG 156 HD2 0.10 -0.01 -0.00 -0.04 3.22 3.27 1ocbB1 ARG 156 HD3 -0.00 -0.04 -0.02 -0.04 3.22 3.11 1ocbB1 GLU 157 H -0.08 0.54 -0.19 -0.55 8.60 8.33 1ocbB1 GLU 157 HA 0.00 -0.00 0.40 -0.75 4.29 3.93 1ocbB1 GLU 157 HB2 -0.03 0.14 0.19 -0.04 2.09 2.35 1ocbB1 GLU 157 HB3 0.01 -0.05 -0.07 -0.04 1.99 1.85 1ocbB1 GLU 157 HG2 0.01 -0.04 0.04 -0.04 2.34 2.30 1ocbB1 GLU 157 HG3 -0.00 0.10 0.04 -0.04 2.34 2.43 1ocbB1 ALA 158 H -0.07 0.54 -0.08 -0.55 8.40 8.25 1ocbB1 ALA 158 HA 0.10 -0.00 0.50 -0.75 4.34 4.19 1ocbB1 ALA 158 HB3 0.16 0.02 0.16 -0.04 1.41 1.70 1ocbB1 ASN 159 H 0.03 0.62 -0.11 -0.55 8.53 8.52 1ocbB1 ASN 159 HA 0.09 -0.03 0.49 -0.75 4.76 4.56 1ocbB1 ASN 159 HB2 0.02 0.10 0.22 -0.04 2.88 3.18 1ocbB1 ASN 159 HB3 0.03 0.00 0.10 -0.04 2.79 2.88 1ocbB1 ASN 159 HD21 0.05 0.35 0.16 -0.04 7.03 7.56 1ocbB1 ASN 159 HD22 0.01 0.03 0.05 -0.04 7.74 7.79 1ocbB1 GLN 160 H 0.02 0.67 0.03 -0.55 8.47 8.64 1ocbB1 GLN 160 HA 0.01 0.04 0.53 -0.75 4.36 4.18 1ocbB1 GLN 160 HB2 0.01 0.08 0.15 -0.04 2.15 2.35 1ocbB1 GLN 160 HB3 0.01 -0.08 0.07 -0.04 2.02 1.97 1ocbB1 GLN 160 HG2 -0.00 -0.06 0.07 -0.04 2.40 2.37 1ocbB1 GLN 160 HG3 0.00 0.16 0.12 -0.04 2.39 2.64 1ocbB1 GLN 160 HE21 -0.01 -0.05 -0.01 -0.04 6.97 6.85 1ocbB1 GLN 160 HE22 -0.01 -0.00 0.01 -0.04 7.69 7.64 1ocbB1 ALA 161 H 0.04 0.37 -0.41 -0.55 8.40 7.85 1ocbB1 ALA 161 HA 0.03 0.02 0.55 -0.75 4.34 4.18 1ocbB1 ALA 161 HB3 0.05 -0.00 0.14 -0.04 1.41 1.56 1ocbB1 GLY 162 H 0.04 0.34 -0.40 -0.55 8.43 7.87 1ocbB1 GLY 162 HA2 0.02 0.04 0.22 -0.51 4.01 3.78 1ocbB1 GLY 162 HA3 0.02 0.11 0.89 -0.51 4.01 4.52 1ocbB1 ALA 163 H 0.08 0.29 0.14 -0.55 8.40 8.36 1ocbB1 ALA 163 HA 0.05 -0.03 0.25 -0.75 4.34 3.85 1ocbB1 ALA 163 HB3 0.11 -0.01 -0.03 -0.04 1.41 1.44 1ocbB1 ASN 164 H -0.04 0.17 0.06 -0.55 8.53 8.18 1ocbB1 ASN 164 HA -0.05 -0.03 0.63 -0.75 4.76 4.55 1ocbB1 ASN 164 HB2 -0.01 0.19 -0.19 -0.04 2.88 2.82 1ocbB1 ASN 164 HB3 -0.02 -0.04 0.13 -0.04 2.79 2.82 1ocbB1 ASN 164 HD21 -0.01 -0.06 -0.01 -0.04 7.03 6.91 1ocbB1 ASN 164 HD22 -0.01 0.01 -0.00 -0.04 7.74 7.70 1ocbB1 PRO 165 HA -0.06 0.05 0.34 -0.51 4.44 4.27 1ocbB1 PRO 165 HB2 -0.10 -0.03 -0.35 -0.04 2.28 1.76 1ocbB1 PRO 165 HB3 -0.05 0.15 -0.26 -0.04 2.02 1.82 1ocbB1 PRO 165 HG2 -0.06 0.05 -0.17 -0.04 2.03 1.80 1ocbB1 PRO 165 HG3 -0.04 -0.01 -0.05 -0.04 2.03 1.89 1ocbB1 PRO 165 HD2 -0.10 0.05 0.21 -0.04 3.68 3.80 1ocbB1 PRO 165 HD3 -0.05 0.09 0.19 -0.04 3.65 3.84 1ocbB1 GLN 166 H -0.05 0.13 0.14 -0.55 8.47 8.14 1ocbB1 GLN 166 HA -0.05 0.09 0.46 -0.75 4.36 4.11 1ocbB1 GLN 166 HB2 0.01 0.05 0.12 -0.04 2.15 2.28 1ocbB1 GLN 166 HB3 -0.01 0.02 0.18 -0.04 2.02 2.17 1ocbB1 GLN 166 HG2 -0.03 0.03 0.16 -0.04 2.40 2.52 1ocbB1 GLN 166 HG3 -0.01 0.02 -0.27 -0.04 2.39 2.09 1ocbB1 GLN 166 HE21 -0.01 -0.03 0.03 -0.04 6.97 6.92 1ocbB1 GLN 166 HE22 -0.02 0.05 0.08 -0.04 7.69 7.77 1ocbB1 TYR 167 H 0.14 0.07 0.17 -0.55 8.29 8.11 1ocbB1 TYR 167 HA 0.08 0.27 0.68 -0.75 4.56 4.85 1ocbB1 TYR 167 HB2 0.04 -0.04 0.12 -0.04 3.06 3.14 1ocbB1 TYR 167 HB3 0.18 -0.02 -0.05 -0.04 2.98 3.05 1ocbB1 TYR 167 HD2 0.22 -0.00 -0.23 -0.04 7.15 7.09 1ocbB1 TYR 167 HE2 0.10 0.02 -0.09 -0.04 6.85 6.84 1ocbB1 ALA 168 H 0.17 0.55 0.40 -0.55 8.40 8.97 1ocbB1 ALA 168 HA 0.00 0.23 0.91 -0.75 4.34 4.73 1ocbB1 ALA 168 HB3 -0.05 0.01 -0.06 -0.04 1.41 1.26 1ocbB1 ALA 169 H -0.05 0.73 0.34 -0.55 8.40 8.87 1ocbB1 ALA 169 HA -0.01 0.06 0.66 -0.75 4.34 4.29 1ocbB1 ALA 169 HB3 -0.09 -0.01 0.02 -0.04 1.41 1.29 1ocbB1 GLN 170 H -0.09 0.20 0.18 -0.55 8.47 8.21 1ocbB1 GLN 170 HA -0.38 0.32 0.96 -0.75 4.36 4.51 1ocbB1 GLN 170 HB2 -0.50 0.03 0.08 -0.04 2.15 1.71 1ocbB1 GLN 170 HB3 -2.44 -0.10 -0.05 -0.04 2.02 -0.61 1ocbB1 GLN 170 HG2 -0.47 0.01 -0.12 -0.04 2.40 1.78 1ocbB1 GLN 170 HG3 -0.24 0.05 -0.37 -0.04 2.39 1.79 1ocbB1 GLN 170 HE21 0.01 0.34 -0.16 -0.04 6.97 7.12 1ocbB1 GLN 170 HE22 -0.08 0.04 -0.18 -0.04 7.69 7.43 1ocbB1 ILE 171 H 0.03 0.82 0.39 -0.55 8.25 8.95 1ocbB1 ILE 171 HA 0.11 0.30 1.10 -0.75 4.18 4.93 1ocbB1 ILE 171 HB 0.03 0.03 -0.00 -0.04 1.89 1.91 1ocbB1 ILE 171 HG12 -0.03 -0.03 -0.40 -0.04 1.49 1.00 1ocbB1 ILE 171 HG13 -0.01 0.02 -0.14 -0.04 1.21 1.04 1ocbB1 ILE 171 HG23 0.05 -0.03 -0.18 -0.04 0.93 0.73 1ocbB1 ILE 171 HD13 0.04 0.05 -0.11 -0.04 0.88 0.82 1ocbB1 VAL 172 H -0.01 0.68 0.38 -0.55 8.24 8.75 1ocbB1 VAL 172 HA -0.15 0.20 1.09 -0.75 4.13 4.51 1ocbB1 VAL 172 HB -0.92 -0.13 0.01 -0.04 2.12 1.05 1ocbB1 VAL 172 HG13 -0.89 0.00 -0.20 -0.04 0.97 -0.16 1ocbB1 VAL 172 HG23 -1.17 0.02 -0.18 -0.04 0.95 -0.42 1ocbB1 VAL 173 H 0.00 0.72 0.33 -0.55 8.24 8.74 1ocbB1 VAL 173 HA 0.19 0.11 0.76 -0.75 4.13 4.43 1ocbB1 VAL 173 HB 0.13 -0.09 0.27 -0.04 2.12 2.39 1ocbB1 VAL 173 HG13 0.27 -0.01 -0.06 -0.04 0.97 1.13 1ocbB1 VAL 173 HG23 0.03 0.04 -0.08 -0.04 0.95 0.90 1ocbB1 TYR 174 H 0.40 0.39 0.02 -0.55 8.29 8.54 1ocbB1 TYR 174 HA 0.14 0.02 0.79 -0.75 4.56 4.75 1ocbB1 TYR 174 HB2 0.14 -0.01 -0.41 -0.04 3.06 2.75 1ocbB1 TYR 174 HB3 0.35 0.02 -0.09 -0.04 2.98 3.22 1ocbB1 TYR 174 HD2 0.24 -0.03 0.06 -0.04 7.15 7.37 1ocbB1 TYR 174 HE2 0.10 0.09 -0.03 -0.04 6.85 6.97 1ocbB1 ASP 175 H 0.19 0.08 0.02 -0.55 8.40 8.14 1ocbB1 ASP 175 HA -0.28 0.19 0.60 -0.75 4.63 4.39 1ocbB1 ASP 175 HB2 -0.24 0.18 -0.44 -0.04 2.71 2.17 1ocbB1 ASP 175 HB3 -0.81 -0.03 -0.02 -0.04 2.70 1.80 1ocbB1 LEU 176 H -0.13 0.03 0.04 -0.55 8.37 7.77 1ocbB1 LEU 176 HA -0.58 0.10 0.40 -0.75 4.35 3.51 1ocbB1 LEU 176 HB2 -0.29 -0.10 0.01 -0.04 1.64 1.22 1ocbB1 LEU 176 HB3 -0.29 0.23 -0.15 -0.04 1.64 1.39 1ocbB1 LEU 176 HG -0.31 -0.10 0.01 -0.04 1.64 1.20 1ocbB1 LEU 176 HD13 -0.69 0.01 -0.01 -0.04 0.93 0.20 1ocbB1 LEU 176 HD23 -0.76 0.02 -0.05 -0.04 0.89 0.06 1ocbB1 PRO 177 HA 0.17 0.24 0.42 -0.51 4.44 4.75 1ocbB1 PRO 177 HB2 0.08 -0.15 -0.34 -0.04 2.28 1.83 1ocbB1 PRO 177 HB3 0.16 0.02 -0.20 -0.04 2.02 1.96 1ocbB1 PRO 177 HG2 0.04 0.04 -0.10 -0.04 2.03 1.97 1ocbB1 PRO 177 HG3 0.01 0.01 -0.31 -0.04 2.03 1.70 1ocbB1 PRO 177 HD2 -0.26 0.08 0.10 -0.04 3.68 3.56 1ocbB1 PRO 177 HD3 -0.11 0.18 0.11 -0.04 3.65 3.79 1ocbB1 ASP 178 H 0.09 0.54 0.33 -0.55 8.40 8.81 1ocbB1 ASP 178 HA 0.06 0.07 0.37 -0.75 4.63 4.37 1ocbB1 ASP 178 HB2 0.07 0.13 -0.07 -0.04 2.71 2.80 1ocbB1 ASP 178 HB3 0.03 0.08 0.19 -0.04 2.70 2.95 1ocbB1 ARG 179 H 0.02 0.09 -0.15 -0.55 8.46 7.86 1ocbB1 ARG 179 HA 0.03 -0.01 0.33 -0.75 4.34 3.93 1ocbB1 ARG 179 HB2 -0.13 0.26 0.06 -0.04 1.90 2.05 1ocbB1 ARG 179 HB3 -0.11 0.00 0.02 -0.04 1.80 1.66 1ocbB1 ARG 179 HG2 -0.25 -0.01 -0.04 -0.04 1.67 1.34 1ocbB1 ARG 179 HG3 -0.29 -0.12 -0.00 -0.04 1.67 1.21 1ocbB1 ARG 179 HD2 -1.74 -0.06 -0.17 -0.04 3.22 1.21 1ocbB1 ARG 179 HD3 -0.50 -0.06 -0.12 -0.04 3.22 2.50 1ocbB1 ASP 180 H 0.08 0.10 0.05 -0.55 8.40 8.08 1ocbB1 ASP 180 HA 0.08 -0.03 0.22 -0.75 4.63 4.15 1ocbB1 ASP 180 HB2 0.06 0.12 -0.38 -0.04 2.71 2.47 1ocbB1 ASP 180 HB3 0.03 0.19 -0.58 -0.04 2.70 2.29 1ocbB1 CYS 181 H 0.17 0.07 -0.07 -0.55 8.50 8.12 1ocbB1 CYS 181 HA 0.06 0.20 -0.03 -0.75 4.58 4.06 1ocbB1 CYS 181 HB2 -0.01 -0.10 -0.31 -0.04 2.97 2.51 1ocbB1 CYS 181 HB3 0.07 0.26 -0.06 -0.04 2.97 3.20 1ocbB1 ALA 182 H 0.07 -0.02 -0.34 -0.55 8.40 7.57 1ocbB1 ALA 182 HA 0.06 0.16 0.72 -0.75 4.34 4.52 1ocbB1 ALA 182 HB3 0.04 -0.01 0.06 -0.04 1.41 1.46 1ocbB1 ALA 183 H 0.03 0.64 -0.17 -0.55 8.40 8.36 1ocbB1 ALA 183 HA 0.15 0.12 0.75 -0.75 4.34 4.60 1ocbB1 ALA 183 HB3 -0.00 -0.04 -0.04 -0.04 1.41 1.29 1ocbB1 ALA 184 H 0.14 0.02 0.15 -0.55 8.40 8.16 1ocbB1 ALA 184 HA 0.06 0.25 0.86 -0.75 4.34 4.76 1ocbB1 ALA 184 HB3 0.07 0.02 -0.12 -0.04 1.41 1.33 1ocbB1 ALA 185 H 0.16 -0.06 0.07 -0.55 8.40 8.02 1ocbB1 ALA 185 HA 0.08 0.34 0.30 -0.75 4.34 4.31 1ocbB1 ALA 185 HB3 0.23 -0.02 0.22 -0.04 1.41 1.80 1ocbB1 SER 186 H 0.04 0.01 -0.28 -0.55 8.46 7.69 1ocbB1 SER 186 HA 0.05 0.28 0.83 -0.75 4.49 4.89 1ocbB1 SER 186 HB2 0.07 -0.09 -0.03 -0.04 3.95 3.86 1ocbB1 SER 186 HB3 0.19 0.00 0.06 -0.04 3.93 4.14 1ocbB1 ASN 187 H 0.03 0.28 -0.35 -0.55 8.53 7.95 1ocbB1 ASN 187 HA 0.00 0.08 0.34 -0.75 4.76 4.42 1ocbB1 ASN 187 HB2 0.03 0.08 0.08 -0.04 2.88 3.03 1ocbB1 ASN 187 HB3 0.02 -0.02 0.00 -0.04 2.79 2.75 1ocbB1 ASN 187 HD21 0.03 -0.08 -0.04 -0.04 7.03 6.90 1ocbB1 ASN 187 HD22 0.03 -0.01 -0.05 -0.04 7.74 7.67 1ocbB1 GLY 188 H -0.04 0.00 0.14 -0.55 8.43 7.99 1ocbB1 GLY 188 HA2 -0.11 0.23 0.65 -0.51 4.01 4.27 1ocbB1 GLY 188 HA3 -0.15 -0.02 0.37 -0.51 4.01 3.69 1ocbB1 GLU 189 H -0.31 0.16 0.20 -0.55 8.60 8.11 1ocbB1 GLU 189 HA -0.09 0.16 0.29 -0.75 4.29 3.90 1ocbB1 GLU 189 HB2 -0.24 0.01 0.13 -0.04 2.09 1.95 1ocbB1 GLU 189 HB3 -0.27 0.03 0.14 -0.04 1.99 1.85 1ocbB1 GLU 189 HG2 -0.92 0.02 0.17 -0.04 2.34 1.56 1ocbB1 GLU 189 HG3 -1.81 0.04 -0.13 -0.04 2.34 0.39 1ocbB1 TRP 190 H -0.06 0.08 -0.14 -0.55 7.97 7.30 1ocbB1 TRP 190 HA -0.01 0.24 0.96 -0.75 4.62 5.05 1ocbB1 TRP 190 HB2 -0.03 0.06 -0.04 -0.04 3.23 3.17 1ocbB1 TRP 190 HB3 -0.01 -0.03 -0.03 -0.04 3.23 3.13 1ocbB1 TRP 190 HD1 -0.00 0.20 -0.15 -0.04 7.22 7.23 1ocbB1 TRP 190 HE1 0.00 0.03 -0.04 -0.04 10.20 10.15 1ocbB1 TRP 190 HE3 -0.01 0.14 -0.05 -0.04 7.59 7.62 1ocbB1 TRP 190 HZ2 0.02 -0.00 -0.01 -0.04 7.44 7.40 1ocbB1 TRP 190 HZ3 -0.34 0.01 -0.09 -0.04 7.13 6.67 1ocbB1 TRP 190 HH2 0.01 0.01 -0.02 -0.04 7.19 7.15 1ocbB1 ALA 191 H 0.19 0.33 0.17 -0.55 8.40 8.54 1ocbB1 ALA 191 HA 0.09 0.08 0.94 -0.75 4.34 4.69 1ocbB1 ALA 191 HB3 0.06 0.05 0.01 -0.04 1.41 1.49 1ocbB1 ILE 192 H 0.04 0.28 0.06 -0.55 8.25 8.08 1ocbB1 ILE 192 HA 0.01 -0.07 0.42 -0.75 4.18 3.79 1ocbB1 ILE 192 HB 0.00 0.04 0.09 -0.04 1.89 1.98 1ocbB1 ILE 192 HG12 0.02 -0.04 -0.05 -0.04 1.49 1.38 1ocbB1 ILE 192 HG13 0.04 -0.07 -0.16 -0.04 1.21 0.98 1ocbB1 ILE 192 HG23 -0.01 0.03 -0.05 -0.04 0.93 0.86 1ocbB1 ILE 192 HD13 -0.02 0.06 -0.02 -0.04 0.88 0.86 1ocbB1 ALA 193 H 0.01 0.10 -0.15 -0.55 8.40 7.82 1ocbB1 ALA 193 HA -0.00 0.12 0.36 -0.75 4.34 4.06 1ocbB1 ALA 193 HB3 0.01 0.03 0.05 -0.04 1.41 1.45 1ocbB1 ASN 194 H 0.01 0.26 -0.68 -0.55 8.53 7.58 1ocbB1 ASN 194 HA -0.01 0.24 0.92 -0.75 4.76 5.15 1ocbB1 ASN 194 HB2 0.02 0.01 -0.11 -0.04 2.88 2.76 1ocbB1 ASN 194 HB3 0.04 -0.08 0.17 -0.04 2.79 2.89 1ocbB1 ASN 194 HD21 0.04 0.02 0.03 -0.04 7.03 7.09 1ocbB1 ASN 194 HD22 0.06 -0.02 0.06 -0.04 7.74 7.81 1ocbB1 ASN 195 H -0.04 0.28 -0.09 -0.55 8.53 8.13 1ocbB1 ASN 195 HA -0.08 0.02 0.33 -0.75 4.76 4.28 1ocbB1 ASN 195 HB2 -0.07 0.03 -0.24 -0.04 2.88 2.56 1ocbB1 ASN 195 HB3 -0.16 0.07 0.17 -0.04 2.79 2.83 1ocbB1 ASN 195 HD21 -0.08 0.04 0.02 -0.04 7.03 6.96 1ocbB1 ASN 195 HD22 -0.11 0.04 0.02 -0.04 7.74 7.65 1ocbB1 GLY 196 H -0.05 0.29 -0.17 -0.55 8.43 7.96 1ocbB1 GLY 196 HA2 -0.19 0.05 0.20 -0.51 4.01 3.56 1ocbB1 GLY 196 HA3 -0.00 -0.03 -0.07 -0.51 4.01 3.40 1ocbB1 VAL 197 H -0.06 0.14 -0.11 -0.55 8.24 7.66 1ocbB1 VAL 197 HA -0.01 0.09 0.43 -0.75 4.13 3.89 1ocbB1 VAL 197 HB -0.05 -0.03 0.09 -0.04 2.12 2.09 1ocbB1 VAL 197 HG13 -0.07 0.03 -0.14 -0.04 0.97 0.75 1ocbB1 VAL 197 HG23 -0.02 0.01 0.03 -0.04 0.95 0.93 1ocbB1 ASN 198 H -0.11 0.08 -0.15 -0.55 8.53 7.81 1ocbB1 ASN 198 HA -0.11 0.07 0.49 -0.75 4.76 4.45 1ocbB1 ASN 198 HB2 -0.14 0.07 0.13 -0.04 2.88 2.90 1ocbB1 ASN 198 HB3 -0.11 0.04 0.01 -0.04 2.79 2.69 1ocbB1 ASN 198 HD21 -0.06 0.03 0.02 -0.04 7.03 6.99 1ocbB1 ASN 198 HD22 -0.07 0.01 0.04 -0.04 7.74 7.68 1ocbB1 ASN 199 H -0.35 0.57 -0.11 -0.55 8.53 8.09 1ocbB1 ASN 199 HA -0.46 0.04 0.44 -0.75 4.76 4.03 1ocbB1 ASN 199 HB2 -1.24 0.06 0.11 -0.04 2.88 1.76 1ocbB1 ASN 199 HB3 -2.79 -0.06 -0.04 -0.04 2.79 -0.15 1ocbB1 ASN 199 HD21 -0.45 0.05 -0.01 -0.04 7.03 6.59 1ocbB1 ASN 199 HD22 -1.60 -0.10 -0.05 -0.04 7.74 5.95 1ocbB1 TYR 200 H -0.17 0.61 -0.08 -0.55 8.29 8.10 1ocbB1 TYR 200 HA 0.19 0.00 0.54 -0.75 4.56 4.54 1ocbB1 TYR 200 HB2 0.07 0.07 0.14 -0.04 3.06 3.29 1ocbB1 TYR 200 HB3 0.01 0.07 0.11 -0.04 2.98 3.12 1ocbB1 TYR 200 HD2 0.13 0.14 -0.16 -0.04 7.15 7.23 1ocbB1 TYR 200 HE2 0.14 -0.05 -0.22 -0.04 6.85 6.68 1ocbB1 LYS 201 H 0.01 0.60 -0.05 -0.55 8.42 8.43 1ocbB1 LYS 201 HA 0.05 0.04 0.48 -0.75 4.32 4.13 1ocbB1 LYS 201 HB2 -0.14 0.07 0.17 -0.04 1.87 1.93 1ocbB1 LYS 201 HB3 -0.25 0.00 0.03 -0.04 1.79 1.54 1ocbB1 LYS 201 HG2 -1.10 0.01 0.02 -0.04 1.46 0.35 1ocbB1 LYS 201 HG3 -0.18 -0.00 0.05 -0.04 1.46 1.29 1ocbB1 LYS 201 HD2 -0.20 -0.07 -0.11 -0.04 1.69 1.27 1ocbB1 LYS 201 HD3 -0.30 0.01 -0.02 -0.04 1.68 1.32 1ocbB1 LYS 201 HE2 -0.86 0.04 -0.02 -0.04 2.99 2.11 1ocbB1 LYS 201 HE3 -0.28 -0.03 -0.06 -0.04 2.99 2.59 1ocbB1 ALA 202 H -0.04 0.51 -0.23 -0.55 8.40 8.09 1ocbB1 ALA 202 HA 0.04 0.04 0.41 -0.75 4.34 4.08 1ocbB1 ALA 202 HB3 -0.01 0.02 0.09 -0.04 1.41 1.47 1ocbB1 TYR 203 H 0.15 0.45 -0.16 -0.55 8.29 8.17 1ocbB1 TYR 203 HA 0.09 -0.02 0.48 -0.75 4.56 4.35 1ocbB1 TYR 203 HB2 0.40 -0.02 0.14 -0.04 3.06 3.54 1ocbB1 TYR 203 HB3 -0.00 0.17 0.28 -0.04 2.98 3.38 1ocbB1 TYR 203 HD2 -0.25 0.03 -0.01 -0.04 7.15 6.88 1ocbB1 TYR 203 HE2 0.02 -0.04 -0.15 -0.04 6.85 6.63 1ocbB1 ILE 204 H 0.01 0.71 -0.05 -0.55 8.25 8.37 1ocbB1 ILE 204 HA -0.20 -0.03 0.43 -0.75 4.18 3.63 1ocbB1 ILE 204 HB 0.20 0.13 0.14 -0.04 1.89 2.31 1ocbB1 ILE 204 HG12 -0.47 0.15 0.04 -0.04 1.49 1.18 1ocbB1 ILE 204 HG13 0.15 0.00 -0.04 -0.04 1.21 1.28 1ocbB1 ILE 204 HG23 -0.02 0.01 -0.19 -0.04 0.93 0.68 1ocbB1 ILE 204 HD13 -0.06 -0.03 -0.03 -0.04 0.88 0.71 1ocbB1 ASN 205 H 0.08 0.56 -0.18 -0.55 8.53 8.44 1ocbB1 ASN 205 HA 0.01 0.06 0.40 -0.75 4.76 4.46 1ocbB1 ASN 205 HB2 0.06 0.08 0.17 -0.04 2.88 3.15 1ocbB1 ASN 205 HB3 0.04 -0.05 0.01 -0.04 2.79 2.75 1ocbB1 ASN 205 HD21 0.18 -0.05 -0.06 -0.04 7.03 7.07 1ocbB1 ASN 205 HD22 0.08 -0.05 -0.05 -0.04 7.74 7.67 1ocbB1 ARG 206 H 0.00 0.49 -0.26 -0.55 8.46 8.14 1ocbB1 ARG 206 HA 0.01 0.04 0.51 -0.75 4.34 4.15 1ocbB1 ARG 206 HB2 0.04 0.03 0.09 -0.04 1.90 2.02 1ocbB1 ARG 206 HB3 0.01 0.04 0.15 -0.04 1.80 1.97 1ocbB1 ARG 206 HG2 0.04 -0.07 -0.04 -0.04 1.67 1.56 1ocbB1 ARG 206 HG3 0.01 -0.02 -0.19 -0.04 1.67 1.44 1ocbB1 ARG 206 HD2 0.02 0.01 0.07 -0.04 3.22 3.28 1ocbB1 ARG 206 HD3 0.03 0.00 0.00 -0.04 3.22 3.21 1ocbB1 ILE 207 H -0.13 0.57 -0.02 -0.55 8.25 8.12 1ocbB1 ILE 207 HA -0.07 -0.03 0.48 -0.75 4.18 3.81 1ocbB1 ILE 207 HB -0.19 0.16 0.15 -0.04 1.89 1.97 1ocbB1 ILE 207 HG12 -0.22 -0.07 0.02 -0.04 1.49 1.18 1ocbB1 ILE 207 HG13 -0.36 0.10 0.09 -0.04 1.21 1.00 1ocbB1 ILE 207 HG23 -0.09 -0.01 -0.15 -0.04 0.93 0.64 1ocbB1 ILE 207 HD13 -0.72 -0.03 -0.08 -0.04 0.88 0.01 1ocbB1 ARG 208 H -0.06 0.63 -0.17 -0.55 8.46 8.32 1ocbB1 ARG 208 HA -0.02 0.03 0.41 -0.75 4.34 4.01 1ocbB1 ARG 208 HB2 -0.06 0.04 0.03 -0.04 1.90 1.87 1ocbB1 ARG 208 HB3 -0.03 0.11 0.15 -0.04 1.80 1.99 1ocbB1 ARG 208 HG2 -0.01 -0.09 -0.28 -0.04 1.67 1.24 1ocbB1 ARG 208 HG3 -0.03 0.14 0.05 -0.04 1.67 1.79 1ocbB1 ARG 208 HD2 -0.07 0.07 0.08 -0.04 3.22 3.26 1ocbB1 ARG 208 HD3 -0.04 -0.08 0.02 -0.04 3.22 3.08 1ocbB1 GLU 209 H -0.00 0.47 -0.19 -0.55 8.60 8.33 1ocbB1 GLU 209 HA 0.01 0.02 0.40 -0.75 4.29 3.97 1ocbB1 GLU 209 HB2 0.01 0.14 0.20 -0.04 2.09 2.39 1ocbB1 GLU 209 HB3 0.01 -0.06 -0.05 -0.04 1.99 1.84 1ocbB1 GLU 209 HG2 0.00 -0.03 0.05 -0.04 2.34 2.32 1ocbB1 GLU 209 HG3 0.00 0.20 0.09 -0.04 2.34 2.59 1ocbB1 ILE 210 H 0.03 0.52 -0.16 -0.55 8.25 8.08 1ocbB1 ILE 210 HA 0.12 0.01 0.47 -0.75 4.18 4.02 1ocbB1 ILE 210 HB 0.04 0.09 0.16 -0.04 1.89 2.14 1ocbB1 ILE 210 HG12 0.10 -0.04 0.01 -0.04 1.49 1.51 1ocbB1 ILE 210 HG13 0.04 0.07 0.03 -0.04 1.21 1.31 1ocbB1 ILE 210 HG23 0.13 -0.01 -0.16 -0.04 0.93 0.85 1ocbB1 ILE 210 HD13 0.03 -0.03 -0.12 -0.04 0.88 0.71 1ocbB1 LEU 211 H 0.06 0.66 -0.09 -0.55 8.37 8.46 1ocbB1 LEU 211 HA 0.20 0.02 0.27 -0.75 4.35 4.09 1ocbB1 LEU 211 HB2 0.08 0.11 0.08 -0.04 1.64 1.87 1ocbB1 LEU 211 HB3 0.18 0.01 -0.04 -0.04 1.64 1.75 1ocbB1 LEU 211 HG 0.02 0.21 0.02 -0.04 1.64 1.84 1ocbB1 LEU 211 HD13 -0.05 -0.02 -0.11 -0.04 0.93 0.72 1ocbB1 LEU 211 HD23 0.03 -0.03 -0.10 -0.04 0.89 0.75 1ocbB1 ILE 212 H 0.07 0.53 -0.26 -0.55 8.25 8.04 1ocbB1 ILE 212 HA 0.03 0.01 0.37 -0.75 4.18 3.84 1ocbB1 ILE 212 HB 0.01 0.12 0.16 -0.04 1.89 2.13 1ocbB1 ILE 212 HG12 0.04 -0.06 0.02 -0.04 1.49 1.45 1ocbB1 ILE 212 HG13 0.05 0.11 0.03 -0.04 1.21 1.36 1ocbB1 ILE 212 HG23 -0.03 -0.03 -0.11 -0.04 0.93 0.72 1ocbB1 ILE 212 HD13 -0.00 -0.02 -0.06 -0.04 0.88 0.76 1ocbB1 SER 213 H 0.01 0.43 -0.23 -0.55 8.46 8.12 1ocbB1 SER 213 HA -0.15 -0.00 0.44 -0.75 4.49 4.02 1ocbB1 SER 213 HB2 -0.26 -0.09 0.10 -0.04 3.95 3.66 1ocbB1 SER 213 HB3 -0.08 0.04 0.14 -0.04 3.93 3.99 1ocbB1 PHE 214 H 0.13 0.43 -0.36 -0.55 8.34 7.98 1ocbB1 PHE 214 HA -0.09 0.08 0.79 -0.75 4.62 4.65 1ocbB1 PHE 214 HB2 -0.02 0.08 0.10 -0.04 3.15 3.26 1ocbB1 PHE 214 HB3 -0.06 -0.06 0.19 -0.04 3.06 3.10 1ocbB1 PHE 214 HD2 -0.05 0.14 -0.03 -0.04 7.28 7.29 1ocbB1 PHE 214 HE2 -0.04 -0.04 -0.09 -0.04 7.38 7.16 1ocbB1 PHE 214 HZ -0.03 -0.04 -0.04 -0.04 7.32 7.16 1ocbB1 SER 215 H -0.20 0.35 -0.34 -0.55 8.46 7.72 1ocbB1 SER 215 HA -1.60 0.12 0.34 -0.75 4.49 2.59 1ocbB1 SER 215 HB2 -0.22 -0.01 0.08 -0.04 3.95 3.75 1ocbB1 SER 215 HB3 -0.32 -0.07 0.05 -0.04 3.93 3.55 1ocbB1 ASP 216 H -0.12 0.06 -0.37 -0.55 8.40 7.42 1ocbB1 ASP 216 HA -0.06 0.11 0.58 -0.75 4.63 4.50 1ocbB1 ASP 216 HB2 -0.03 0.00 0.10 -0.04 2.71 2.75 1ocbB1 ASP 216 HB3 -0.06 -0.03 0.06 -0.04 2.70 2.62 1ocbB1 VAL 217 H -0.01 0.58 -0.36 -0.55 8.24 7.90 1ocbB1 VAL 217 HA 0.01 0.15 0.94 -0.75 4.13 4.47 1ocbB1 VAL 217 HB 0.05 0.12 0.15 -0.04 2.12 2.40 1ocbB1 VAL 217 HG13 -0.08 0.01 -0.15 -0.04 0.97 0.71 1ocbB1 VAL 217 HG23 0.02 -0.03 -0.09 -0.04 0.95 0.81 1ocbB1 ARG 218 H 0.02 0.16 0.13 -0.55 8.46 8.21 1ocbB1 ARG 218 HA 0.07 0.24 0.56 -0.75 4.34 4.46 1ocbB1 ARG 218 HB2 0.00 0.00 0.11 -0.04 1.90 1.97 1ocbB1 ARG 218 HB3 -0.02 -0.08 0.10 -0.04 1.80 1.75 1ocbB1 ARG 218 HG2 -0.07 -0.05 -0.20 -0.04 1.67 1.31 1ocbB1 ARG 218 HG3 -0.02 0.09 0.03 -0.04 1.67 1.73 1ocbB1 ARG 218 HD2 -0.09 -0.01 -0.08 -0.04 3.22 3.00 1ocbB1 ARG 218 HD3 -0.08 -0.02 -0.03 -0.04 3.22 3.05 1ocbB1 THR 219 H -0.05 0.60 0.37 -0.55 8.28 8.66 1ocbB1 THR 219 HA -0.06 0.07 0.95 -0.75 4.39 4.60 1ocbB1 THR 219 HB -0.11 0.01 0.08 -0.04 4.32 4.26 1ocbB1 THR 219 HG23 -0.04 -0.05 -0.20 -0.04 1.22 0.89 1ocbB1 ILE 220 H -0.10 0.72 0.34 -0.55 8.25 8.67 1ocbB1 ILE 220 HA 0.01 0.28 1.04 -0.75 4.18 4.75 1ocbB1 ILE 220 HB -0.17 -0.02 0.16 -0.04 1.89 1.82 1ocbB1 ILE 220 HG12 -0.24 0.01 -0.13 -0.04 1.49 1.09 1ocbB1 ILE 220 HG13 -0.21 -0.02 -0.35 -0.04 1.21 0.58 1ocbB1 ILE 220 HG23 0.30 -0.03 -0.20 -0.04 0.93 0.95 1ocbB1 ILE 220 HD13 -1.01 0.04 -0.26 -0.04 0.88 -0.39 1ocbB1 LEU 221 H 0.12 0.86 0.43 -0.55 8.37 9.23 1ocbB1 LEU 221 HA 0.17 0.33 1.11 -0.75 4.35 5.20 1ocbB1 LEU 221 HB2 0.05 -0.03 0.04 -0.04 1.64 1.67 1ocbB1 LEU 221 HB3 0.05 -0.08 -0.11 -0.04 1.64 1.46 1ocbB1 LEU 221 HG -0.02 0.11 -0.21 -0.04 1.64 1.48 1ocbB1 LEU 221 HD13 -0.02 -0.01 -0.13 -0.04 0.93 0.73 1ocbB1 LEU 221 HD23 0.01 -0.00 -0.23 -0.04 0.89 0.62 1ocbB1 VAL 222 H 0.12 0.54 0.40 -0.55 8.24 8.75 1ocbB1 VAL 222 HA 0.07 0.34 0.97 -0.75 4.13 4.75 1ocbB1 VAL 222 HB -0.35 -0.06 0.12 -0.04 2.12 1.79 1ocbB1 VAL 222 HG13 -0.19 -0.03 -0.22 -0.04 0.97 0.49 1ocbB1 VAL 222 HG23 -0.35 0.01 -0.14 -0.04 0.95 0.43 1ocbB1 ILE 223 H 0.05 0.62 0.26 -0.55 8.25 8.62 1ocbB1 ILE 223 HA 0.07 0.07 0.72 -0.75 4.18 4.29 1ocbB1 ILE 223 HB 0.08 -0.06 0.17 -0.04 1.89 2.05 1ocbB1 ILE 223 HG12 0.06 0.04 -0.23 -0.04 1.49 1.32 1ocbB1 ILE 223 HG13 0.06 0.08 -0.16 -0.04 1.21 1.15 1ocbB1 ILE 223 HG23 0.11 0.00 -0.09 -0.04 0.93 0.91 1ocbB1 ILE 223 HD13 0.06 0.01 -0.25 -0.04 0.88 0.66 1ocbB1 GLU 224 H 0.10 0.61 0.37 -0.55 8.60 9.13 1ocbB1 GLU 224 HA 0.23 0.14 0.54 -0.75 4.29 4.45 1ocbB1 GLU 224 HB2 0.04 0.05 -0.17 -0.04 2.09 1.97 1ocbB1 GLU 224 HB3 -0.02 -0.07 0.12 -0.04 1.99 1.98 1ocbB1 GLU 224 HG2 0.19 0.04 -0.00 -0.04 2.34 2.53 1ocbB1 GLU 224 HG3 0.06 0.03 -0.04 -0.04 2.34 2.35 1ocbB1 PRO 225 HA 0.05 -0.09 0.52 -0.51 4.44 4.41 1ocbB1 PRO 225 HB2 0.02 0.05 0.01 -0.04 2.28 2.33 1ocbB1 PRO 225 HB3 0.05 0.02 0.02 -0.04 2.02 2.07 1ocbB1 PRO 225 HG2 -0.48 0.08 -0.05 -0.04 2.03 1.54 1ocbB1 PRO 225 HG3 -0.21 0.02 -0.06 -0.04 2.03 1.75 1ocbB1 PRO 225 HD2 0.05 0.13 0.14 -0.04 3.68 3.96 1ocbB1 PRO 225 HD3 -0.11 0.15 -0.16 -0.04 3.65 3.50 1ocbB1 ASP 226 H 0.06 0.07 0.17 -0.55 8.40 8.16 1ocbB1 ASP 226 HA 0.06 -0.05 0.34 -0.75 4.63 4.23 1ocbB1 ASP 226 HB2 0.20 0.21 0.06 -0.04 2.71 3.14 1ocbB1 ASP 226 HB3 0.34 -0.05 0.05 -0.04 2.70 2.99 1ocbB1 SER 227 H 0.05 0.55 -0.42 -0.55 8.46 8.09 1ocbB1 SER 227 HA 0.11 0.00 0.19 -0.75 4.49 4.03 1ocbB1 SER 227 HB2 -0.48 0.02 0.01 -0.04 3.95 3.46 1ocbB1 SER 227 HB3 -0.33 -0.02 0.07 -0.04 3.93 3.62 1ocbB1 LEU 228 H 0.02 0.23 0.03 -0.55 8.37 8.10 1ocbB1 LEU 228 HA -0.04 0.11 0.41 -0.75 4.35 4.08 1ocbB1 LEU 228 HB2 0.00 0.11 0.09 -0.04 1.64 1.79 1ocbB1 LEU 228 HB3 -0.61 0.06 0.01 -0.04 1.64 1.06 1ocbB1 LEU 228 HG -0.02 -0.05 0.05 -0.04 1.64 1.57 1ocbB1 LEU 228 HD13 -0.12 0.04 -0.02 -0.04 0.93 0.79 1ocbB1 LEU 228 HD23 -0.06 0.01 -0.13 -0.04 0.89 0.67 1ocbB1 ALA 229 H -0.13 0.00 -0.37 -0.55 8.40 7.37 1ocbB1 ALA 229 HA -0.34 0.14 0.38 -0.75 4.34 3.75 1ocbB1 ALA 229 HB3 -1.47 -0.00 0.01 -0.04 1.41 -0.10 1ocbB1 ASN 230 H 0.03 0.56 -0.20 -0.55 8.53 8.37 1ocbB1 ASN 230 HA 0.37 -0.01 0.39 -0.75 4.76 4.76 1ocbB1 ASN 230 HB2 0.25 0.21 0.14 -0.04 2.88 3.44 1ocbB1 ASN 230 HB3 0.18 -0.03 -0.04 -0.04 2.79 2.86 1ocbB1 ASN 230 HD21 0.20 -0.08 -0.06 -0.04 7.03 7.04 1ocbB1 ASN 230 HD22 0.25 0.01 -0.06 -0.04 7.74 7.90 1ocbB1 MET 231 H 0.05 0.31 -0.28 -0.55 8.47 8.01 1ocbB1 MET 231 HA 0.01 0.02 0.38 -0.75 4.52 4.18 1ocbB1 MET 231 HB2 -0.04 0.14 0.08 -0.04 2.15 2.28 1ocbB1 MET 231 HB3 -0.02 -0.01 0.03 -0.04 2.03 2.00 1ocbB1 MET 231 HG2 0.18 0.20 0.05 -0.04 2.63 3.01 1ocbB1 MET 231 HG3 0.08 -0.02 -0.03 -0.04 2.56 2.55 1ocbB1 MET 231 HE3 -0.08 0.03 -0.22 -0.04 2.10 1.79 1ocbB1 VAL 232 H -0.02 0.31 -0.35 -0.55 8.24 7.63 1ocbB1 VAL 232 HA 0.01 0.13 0.62 -0.75 4.13 4.13 1ocbB1 VAL 232 HB -0.05 0.06 0.12 -0.04 2.12 2.21 1ocbB1 VAL 232 HG13 0.04 0.00 -0.14 -0.04 0.97 0.83 1ocbB1 VAL 232 HG23 -0.02 0.05 -0.03 -0.04 0.95 0.92 1ocbB1 THR 233 H 0.13 0.32 -0.00 -0.55 8.28 8.19 1ocbB1 THR 233 HA 0.09 0.27 0.91 -0.75 4.39 4.91 1ocbB1 THR 233 HB 0.17 -0.01 0.09 -0.04 4.32 4.52 1ocbB1 THR 233 HG23 0.23 0.03 -0.10 -0.04 1.22 1.34 1ocbB1 ASN 234 H 0.11 0.59 -0.04 -0.55 8.53 8.64 1ocbB1 ASN 234 HA 0.07 0.18 0.86 -0.75 4.76 5.11 1ocbB1 ASN 234 HB2 0.15 0.10 0.18 -0.04 2.88 3.27 1ocbB1 ASN 234 HB3 0.08 -0.10 0.21 -0.04 2.79 2.94 1ocbB1 ASN 234 HD21 0.02 0.03 -0.06 -0.04 7.03 6.99 1ocbB1 ASN 234 HD22 0.26 -0.08 -0.02 -0.04 7.74 7.86 1ocbB1 MET 235 H 0.04 0.27 -0.28 -0.55 8.47 7.94 1ocbB1 MET 235 HA 0.00 0.05 0.41 -0.75 4.52 4.23 1ocbB1 MET 235 HB2 0.01 0.03 -0.02 -0.04 2.15 2.13 1ocbB1 MET 235 HB3 0.00 -0.01 0.04 -0.04 2.03 2.02 1ocbB1 MET 235 HG2 0.01 0.14 -0.04 -0.04 2.63 2.70 1ocbB1 MET 235 HG3 0.00 0.02 0.02 -0.04 2.56 2.56 1ocbB1 MET 235 HE3 -0.02 0.00 0.07 -0.04 2.10 2.11 1ocbB1 ASN 236 H 0.02 0.10 -0.37 -0.55 8.53 7.74 1ocbB1 ASN 236 HA 0.01 0.12 0.58 -0.75 4.76 4.72 1ocbB1 ASN 236 HB2 0.01 -0.00 0.05 -0.04 2.88 2.90 1ocbB1 ASN 236 HB3 0.01 0.02 0.05 -0.04 2.79 2.83 1ocbB1 ASN 236 HD21 0.03 0.01 -0.04 -0.04 7.03 6.99 1ocbB1 ASN 236 HD22 0.02 -0.02 -0.17 -0.04 7.74 7.54 1ocbB1 VAL 237 H 0.02 0.47 -0.35 -0.55 8.24 7.83 1ocbB1 VAL 237 HA 0.02 0.19 0.78 -0.75 4.13 4.38 1ocbB1 VAL 237 HB 0.03 0.05 0.20 -0.04 2.12 2.36 1ocbB1 VAL 237 HG13 0.03 -0.05 -0.03 -0.04 0.97 0.88 1ocbB1 VAL 237 HG23 0.05 -0.01 0.03 -0.04 0.95 0.98 1ocbB1 PRO 238 HA -0.01 0.09 0.31 -0.51 4.44 4.32 1ocbB1 PRO 238 HB2 0.00 -0.01 0.09 -0.04 2.28 2.32 1ocbB1 PRO 238 HB3 -0.00 0.04 0.07 -0.04 2.02 2.08 1ocbB1 PRO 238 HG2 0.01 0.04 0.10 -0.04 2.03 2.13 1ocbB1 PRO 238 HG3 0.00 0.09 0.08 -0.04 2.03 2.16 1ocbB1 PRO 238 HD2 0.02 0.06 0.22 -0.04 3.68 3.94 1ocbB1 PRO 238 HD3 0.01 0.40 0.32 -0.04 3.65 4.34 1ocbB1 LYS 239 H 0.00 0.18 -0.14 -0.55 8.42 7.91 1ocbB1 LYS 239 HA -0.02 0.03 0.40 -0.75 4.32 3.98 1ocbB1 LYS 239 HB2 0.01 -0.02 0.12 -0.04 1.87 1.94 1ocbB1 LYS 239 HB3 0.01 0.26 0.13 -0.04 1.79 2.15 1ocbB1 LYS 239 HG2 -0.01 -0.00 -0.07 -0.04 1.46 1.35 1ocbB1 LYS 239 HG3 -0.00 -0.10 0.08 -0.04 1.46 1.40 1ocbB1 LYS 239 HD2 0.02 -0.04 0.01 -0.04 1.69 1.65 1ocbB1 LYS 239 HD3 0.03 0.20 0.00 -0.04 1.68 1.87 1ocbB1 LYS 239 HE2 0.04 0.08 -0.19 -0.04 2.99 2.88 1ocbB1 LYS 239 HE3 0.03 -0.16 0.01 -0.04 2.99 2.83 1ocbB1 CYS 240 H -0.02 0.22 -0.27 -0.55 8.50 7.89 1ocbB1 CYS 240 HA -0.16 0.01 0.37 -0.75 4.58 4.05 1ocbB1 CYS 240 HB2 -0.00 0.35 0.15 -0.04 2.97 3.43 1ocbB1 CYS 240 HB3 -0.02 -0.02 -0.17 -0.04 2.97 2.71 1ocbB1 SER 241 H -0.04 0.61 -0.00 -0.55 8.46 8.49 1ocbB1 SER 241 HA -0.05 -0.00 0.39 -0.75 4.49 4.07 1ocbB1 SER 241 HB2 -0.02 -0.06 0.08 -0.04 3.95 3.91 1ocbB1 SER 241 HB3 -0.02 0.29 0.15 -0.04 3.93 4.31 1ocbB1 GLY 242 H -0.06 0.62 -0.26 -0.55 8.43 8.19 1ocbB1 GLY 242 HA2 -0.05 0.01 0.45 -0.51 4.01 3.91 1ocbB1 GLY 242 HA3 -0.05 0.04 0.30 -0.51 4.01 3.79 1ocbB1 ALA 243 H -0.18 0.43 -0.35 -0.55 8.40 7.75 1ocbB1 ALA 243 HA -0.15 0.03 0.69 -0.75 4.34 4.15 1ocbB1 ALA 243 HB3 -0.50 0.00 0.11 -0.04 1.41 0.98 1ocbB1 ALA 244 H -0.16 0.43 -0.21 -0.55 8.40 7.91 1ocbB1 ALA 244 HA -0.16 0.00 0.27 -0.75 4.34 3.69 1ocbB1 ALA 244 HB3 -0.06 0.04 0.11 -0.04 1.41 1.45 1ocbB1 SER 245 H -0.06 0.23 -0.15 -0.55 8.46 7.94 1ocbB1 SER 245 HA -0.01 0.10 0.24 -0.75 4.49 4.06 1ocbB1 SER 245 HB2 -0.01 0.02 0.07 -0.04 3.95 3.99 1ocbB1 SER 245 HB3 -0.02 0.05 0.08 -0.04 3.93 4.01 1ocbB1 THR 246 H -0.03 0.18 -0.37 -0.55 8.28 7.51 1ocbB1 THR 246 HA 0.01 0.03 0.40 -0.75 4.39 4.08 1ocbB1 THR 246 HB 0.00 0.20 0.17 -0.04 4.32 4.65 1ocbB1 THR 246 HG23 0.03 -0.03 -0.10 -0.04 1.22 1.08 1ocbB1 TYR 247 H 0.11 0.82 0.05 -0.55 8.29 8.71 1ocbB1 TYR 247 HA -0.07 -0.05 0.39 -0.75 4.56 4.08 1ocbB1 TYR 247 HB2 -0.03 0.19 0.11 -0.04 3.06 3.29 1ocbB1 TYR 247 HB3 -0.04 -0.05 -0.10 -0.04 2.98 2.75 1ocbB1 TYR 247 HD2 -0.05 -0.01 -0.07 -0.04 7.15 6.98 1ocbB1 TYR 247 HE2 -0.02 0.12 -0.04 -0.04 6.85 6.87 1ocbB1 ARG 248 H 0.08 0.55 -0.29 -0.55 8.46 8.24 1ocbB1 ARG 248 HA 0.03 0.00 0.38 -0.75 4.34 4.01 1ocbB1 ARG 248 HB2 0.02 0.04 0.10 -0.04 1.90 2.01 1ocbB1 ARG 248 HB3 0.02 0.14 0.18 -0.04 1.80 2.10 1ocbB1 ARG 248 HG2 0.01 0.01 -0.15 -0.04 1.67 1.51 1ocbB1 ARG 248 HG3 0.00 -0.03 0.02 -0.04 1.67 1.62 1ocbB1 ARG 248 HD2 -0.01 -0.01 -0.02 -0.04 3.22 3.14 1ocbB1 ARG 248 HD3 -0.00 -0.01 -0.02 -0.04 3.22 3.15 1ocbB1 GLU 249 H 0.04 0.53 -0.02 -0.55 8.60 8.60 1ocbB1 GLU 249 HA 0.04 0.06 0.33 -0.75 4.29 3.97 1ocbB1 GLU 249 HB2 0.02 0.05 0.15 -0.04 2.09 2.26 1ocbB1 GLU 249 HB3 0.02 0.02 0.20 -0.04 1.99 2.19 1ocbB1 GLU 249 HG2 0.02 -0.03 -0.15 -0.04 2.34 2.14 1ocbB1 GLU 249 HG3 0.02 0.02 0.03 -0.04 2.34 2.37 1ocbB1 LEU 250 H 0.05 0.66 -0.12 -0.55 8.37 8.42 1ocbB1 LEU 250 HA 0.17 0.02 0.41 -0.75 4.35 4.20 1ocbB1 LEU 250 HB2 -0.07 0.07 0.06 -0.04 1.64 1.67 1ocbB1 LEU 250 HB3 0.01 -0.08 -0.02 -0.04 1.64 1.51 1ocbB1 LEU 250 HG 0.01 0.12 0.07 -0.04 1.64 1.80 1ocbB1 LEU 250 HD13 -0.16 -0.04 -0.07 -0.04 0.93 0.63 1ocbB1 LEU 250 HD23 0.09 -0.02 -0.03 -0.04 0.89 0.89 1ocbB1 THR 251 H 0.06 0.64 -0.13 -0.55 8.28 8.30 1ocbB1 THR 251 HA 0.11 -0.05 0.52 -0.75 4.39 4.22 1ocbB1 THR 251 HB 0.04 0.16 0.19 -0.04 4.32 4.66 1ocbB1 THR 251 HG23 0.05 -0.02 -0.10 -0.04 1.22 1.11 1ocbB1 ILE 252 H 0.07 0.58 -0.05 -0.55 8.25 8.30 1ocbB1 ILE 252 HA 0.03 0.05 0.42 -0.75 4.18 3.92 1ocbB1 ILE 252 HB 0.06 0.08 0.15 -0.04 1.89 2.15 1ocbB1 ILE 252 HG12 -0.00 0.06 0.00 -0.04 1.49 1.52 1ocbB1 ILE 252 HG13 0.02 0.01 0.10 -0.04 1.21 1.30 1ocbB1 ILE 252 HG23 0.02 -0.00 -0.15 -0.04 0.93 0.75 1ocbB1 ILE 252 HD13 0.01 -0.01 -0.06 -0.04 0.88 0.78 1ocbB1 TYR 253 H 0.21 0.51 -0.21 -0.55 8.29 8.25 1ocbB1 TYR 253 HA 0.03 0.03 0.42 -0.75 4.56 4.29 1ocbB1 TYR 253 HB2 0.06 0.10 0.13 -0.04 3.06 3.31 1ocbB1 TYR 253 HB3 0.12 0.07 0.15 -0.04 2.98 3.28 1ocbB1 TYR 253 HD2 0.06 0.02 -0.05 -0.04 7.15 7.13 1ocbB1 TYR 253 HE2 0.01 0.03 0.02 -0.04 6.85 6.87 1ocbB1 ALA 254 H 0.23 0.58 -0.13 -0.55 8.40 8.54 1ocbB1 ALA 254 HA 0.02 -0.02 0.43 -0.75 4.34 4.01 1ocbB1 ALA 254 HB3 0.18 -0.00 0.10 -0.04 1.41 1.65 1ocbB1 LEU 255 H 0.04 0.58 -0.14 -0.55 8.37 8.30 1ocbB1 LEU 255 HA -0.01 -0.03 0.25 -0.75 4.35 3.81 1ocbB1 LEU 255 HB2 -0.01 0.12 0.08 -0.04 1.64 1.79 1ocbB1 LEU 255 HB3 -0.01 0.00 -0.00 -0.04 1.64 1.59 1ocbB1 LEU 255 HG 0.05 0.24 0.01 -0.04 1.64 1.90 1ocbB1 LEU 255 HD13 0.03 -0.01 -0.12 -0.04 0.93 0.79 1ocbB1 LEU 255 HD23 0.04 -0.04 -0.09 -0.04 0.89 0.76 1ocbB1 LYS 256 H -0.06 0.47 -0.19 -0.55 8.42 8.08 1ocbB1 LYS 256 HA -0.08 0.12 0.70 -0.75 4.32 4.31 1ocbB1 LYS 256 HB2 -0.13 0.00 0.16 -0.04 1.87 1.87 1ocbB1 LYS 256 HB3 -0.10 -0.06 0.03 -0.04 1.79 1.62 1ocbB1 LYS 256 HG2 -0.07 0.12 0.08 -0.04 1.46 1.55 1ocbB1 LYS 256 HG3 -0.05 0.03 0.09 -0.04 1.46 1.49 1ocbB1 LYS 256 HD2 -0.02 -0.01 -0.01 -0.04 1.69 1.61 1ocbB1 LYS 256 HD3 -0.03 -0.09 -0.02 -0.04 1.68 1.50 1ocbB1 LYS 256 HE2 -0.04 -0.07 -0.01 -0.04 2.99 2.83 1ocbB1 LYS 256 HE3 -0.05 0.11 -0.01 -0.04 2.99 2.99 1ocbB1 GLN 257 H -0.24 0.64 0.01 -0.55 8.47 8.34 1ocbB1 GLN 257 HA -0.17 0.06 0.45 -0.75 4.36 3.95 1ocbB1 GLN 257 HB2 -0.29 0.05 0.10 -0.04 2.15 1.97 1ocbB1 GLN 257 HB3 -0.19 -0.07 -0.03 -0.04 2.02 1.70 1ocbB1 GLN 257 HG2 -0.75 0.05 0.07 -0.04 2.40 1.72 1ocbB1 GLN 257 HG3 -1.05 -0.11 -0.03 -0.04 2.39 1.16 1ocbB1 GLN 257 HE21 -0.05 -0.02 0.01 -0.04 6.97 6.87 1ocbB1 GLN 257 HE22 -0.09 -0.06 -0.03 -0.04 7.69 7.47 1ocbB1 LEU 258 H -0.08 0.45 -0.39 -0.55 8.37 7.80 1ocbB1 LEU 258 HA -0.06 0.12 0.56 -0.75 4.35 4.21 1ocbB1 LEU 258 HB2 -0.04 0.06 -0.06 -0.04 1.64 1.57 1ocbB1 LEU 258 HB3 -0.06 -0.06 0.04 -0.04 1.64 1.52 1ocbB1 LEU 258 HG -0.06 0.06 -0.06 -0.04 1.64 1.54 1ocbB1 LEU 258 HD13 -0.02 -0.05 -0.09 -0.04 0.93 0.73 1ocbB1 LEU 258 HD23 -0.07 0.02 -0.19 -0.04 0.89 0.61 1ocbB1 ASP 259 H -0.07 0.30 -0.58 -0.55 8.40 7.51 1ocbB1 ASP 259 HA -0.06 0.01 0.62 -0.75 4.63 4.44 1ocbB1 ASP 259 HB2 -0.06 0.24 0.22 -0.04 2.71 3.07 1ocbB1 ASP 259 HB3 -0.06 0.19 0.26 -0.04 2.70 3.05 1ocbB1 LEU 260 H -0.09 0.39 0.11 -0.55 8.37 8.23 1ocbB1 LEU 260 HA -0.00 0.21 0.85 -0.75 4.35 4.65 1ocbB1 LEU 260 HB2 -0.17 -0.03 -0.05 -0.04 1.64 1.34 1ocbB1 LEU 260 HB3 0.12 -0.01 -0.02 -0.04 1.64 1.69 1ocbB1 LEU 260 HG -0.04 -0.07 -0.56 -0.04 1.64 0.92 1ocbB1 LEU 260 HD13 0.04 -0.01 -0.09 -0.04 0.93 0.83 1ocbB1 LEU 260 HD23 0.02 0.04 -0.09 -0.04 0.89 0.81 1ocbB1 PRO 261 HA 0.01 0.09 0.26 -0.51 4.44 4.28 1ocbB1 PRO 261 HB2 0.09 0.04 0.02 -0.04 2.28 2.39 1ocbB1 PRO 261 HB3 0.03 0.02 0.08 -0.04 2.02 2.11 1ocbB1 PRO 261 HG2 0.03 0.02 0.09 -0.04 2.03 2.13 1ocbB1 PRO 261 HG3 0.02 0.03 0.10 -0.04 2.03 2.14 1ocbB1 PRO 261 HD2 0.11 0.10 0.18 -0.04 3.68 4.02 1ocbB1 PRO 261 HD3 0.03 0.18 0.24 -0.04 3.65 4.05 1ocbB1 HIS 262 H 0.29 0.04 -0.27 -0.55 8.41 7.92 1ocbB1 HIS 262 HA -0.02 0.19 0.79 -0.75 4.63 4.84 1ocbB1 HIS 262 HB2 -0.02 -0.01 0.06 -0.04 3.26 3.25 1ocbB1 HIS 262 HB3 -0.02 0.02 0.05 -0.04 3.20 3.21 1ocbB1 HIS 262 HD2 -0.00 0.40 0.03 -0.04 6.97 7.35 1ocbB1 HIS 262 HE1 -0.01 -0.09 -0.29 -0.04 7.75 7.32 1ocbB1 VAL 263 H -0.23 0.46 -0.10 -0.55 8.24 7.82 1ocbB1 VAL 263 HA -0.24 0.27 0.90 -0.75 4.13 4.31 1ocbB1 VAL 263 HB -0.21 0.01 0.20 -0.04 2.12 2.08 1ocbB1 VAL 263 HG13 -0.11 -0.00 -0.18 -0.04 0.97 0.64 1ocbB1 VAL 263 HG23 -0.52 -0.04 -0.08 -0.04 0.95 0.27 1ocbB1 ALA 264 H -0.09 0.53 0.45 -0.55 8.40 8.74 1ocbB1 ALA 264 HA -0.11 0.39 0.87 -0.75 4.34 4.73 1ocbB1 ALA 264 HB3 -0.08 -0.02 0.08 -0.04 1.41 1.35 1ocbB1 MET 265 H -0.16 0.76 0.36 -0.55 8.47 8.88 1ocbB1 MET 265 HA 0.01 0.19 0.97 -0.75 4.52 4.94 1ocbB1 MET 265 HB2 -0.06 0.08 -0.06 -0.04 2.15 2.07 1ocbB1 MET 265 HB3 -0.01 -0.09 -0.17 -0.04 2.03 1.72 1ocbB1 MET 265 HG2 0.00 -0.09 -0.14 -0.04 2.63 2.36 1ocbB1 MET 265 HG3 -0.04 0.08 -0.29 -0.04 2.56 2.26 1ocbB1 MET 265 HE3 -0.04 0.05 -0.31 -0.04 2.10 1.76 1ocbB1 TYR 266 H 0.19 0.67 0.31 -0.55 8.29 8.91 1ocbB1 TYR 266 HA -0.01 0.30 0.61 -0.75 4.56 4.71 1ocbB1 TYR 266 HB2 0.01 -0.07 0.04 -0.04 3.06 3.00 1ocbB1 TYR 266 HB3 -0.04 -0.09 -0.42 -0.04 2.98 2.38 1ocbB1 TYR 266 HD2 0.01 0.08 -0.30 -0.04 7.15 6.91 1ocbB1 TYR 266 HE2 0.09 0.05 -0.35 -0.04 6.85 6.60 1ocbB1 MET 267 H 0.08 0.61 0.27 -0.55 8.47 8.88 1ocbB1 MET 267 HA 0.11 0.02 0.81 -0.75 4.52 4.70 1ocbB1 MET 267 HB2 0.20 0.10 0.15 -0.04 2.15 2.56 1ocbB1 MET 267 HB3 0.31 0.03 0.03 -0.04 2.03 2.36 1ocbB1 MET 267 HG2 0.13 -0.05 0.05 -0.04 2.63 2.72 1ocbB1 MET 267 HG3 0.12 0.04 -0.01 -0.04 2.56 2.67 1ocbB1 MET 267 HE3 0.20 0.02 -0.03 -0.04 2.10 2.25 1ocbB1 ASP 268 H 0.08 0.49 0.23 -0.55 8.40 8.65 1ocbB1 ASP 268 HA 0.02 0.07 0.64 -0.75 4.63 4.60 1ocbB1 ASP 268 HB2 0.01 0.08 -0.08 -0.04 2.71 2.68 1ocbB1 ASP 268 HB3 0.07 0.05 0.07 -0.04 2.70 2.85 1ocbB1 ALA 269 H 0.02 0.53 0.30 -0.55 8.40 8.71 1ocbB1 ALA 269 HA -0.01 0.11 0.79 -0.75 4.34 4.48 1ocbB1 ALA 269 HB3 -0.16 0.05 -0.02 -0.04 1.41 1.25 1ocbB1 GLY 270 H -0.08 -0.02 0.01 -0.55 8.43 7.80 1ocbB1 GLY 270 HA2 -0.04 0.01 0.33 -0.51 4.01 3.79 1ocbB1 GLY 270 HA3 -0.41 0.04 0.41 -0.51 4.01 3.53 1ocbB1 HIS 271 H -0.25 0.14 0.33 -0.55 8.41 8.07 1ocbB1 HIS 271 HA 0.14 0.18 0.56 -0.75 4.63 4.75 1ocbB1 HIS 271 HB2 0.08 -0.00 0.19 -0.04 3.26 3.49 1ocbB1 HIS 271 HB3 0.12 0.02 -0.04 -0.04 3.20 3.26 1ocbB1 HIS 271 HD2 0.31 0.02 -0.20 -0.04 6.97 7.05 1ocbB1 HIS 271 HE1 -0.59 0.22 -0.28 -0.04 7.75 7.06 1ocbB1 ALA 272 H 0.12 0.21 0.10 -0.55 8.40 8.28 1ocbB1 ALA 272 HA -0.91 0.08 0.29 -0.75 4.34 3.04 1ocbB1 ALA 272 HB3 0.16 0.11 -0.14 -0.04 1.41 1.51 1ocbB1 GLY 273 H -0.04 -0.01 -0.27 -0.55 8.43 7.56 1ocbB1 GLY 273 HA2 -2.12 0.24 0.38 -0.51 4.01 1.99 1ocbB1 GLY 273 HA3 -2.48 0.05 0.21 -0.51 4.01 1.27 1ocbB1 TRP 274 H -0.65 0.26 -0.58 -0.55 7.97 6.46 1ocbB1 TRP 274 HA -0.25 0.25 0.83 -0.75 4.62 4.69 1ocbB1 TRP 274 HB2 -1.08 -0.01 -0.06 -0.04 3.23 2.04 1ocbB1 TRP 274 HB3 -0.63 -0.29 0.26 -0.04 3.23 2.52 1ocbB1 TRP 274 HD1 -0.11 0.07 -0.14 -0.04 7.22 7.00 1ocbB1 TRP 274 HE1 -0.04 0.04 -0.11 -0.04 10.20 10.04 1ocbB1 TRP 274 HE3 -0.04 -0.06 -0.04 -0.04 7.59 7.42 1ocbB1 TRP 274 HZ2 -0.02 0.02 -0.26 -0.04 7.44 7.14 1ocbB1 TRP 274 HZ3 -0.04 0.00 -0.02 -0.04 7.13 7.03 1ocbB1 TRP 274 HH2 -0.05 0.01 -0.01 -0.04 7.19 7.10 1ocbB1 LEU 275 H -0.37 0.26 0.24 -0.55 8.37 7.96 1ocbB1 LEU 275 HA -0.07 0.18 0.41 -0.75 4.35 4.11 1ocbB1 LEU 275 HB2 -0.34 0.06 0.01 -0.04 1.64 1.33 1ocbB1 LEU 275 HB3 -0.23 0.09 0.00 -0.04 1.64 1.46 1ocbB1 LEU 275 HG -0.68 -0.22 -0.03 -0.04 1.64 0.67 1ocbB1 LEU 275 HD13 -0.08 0.04 -0.16 -0.04 0.93 0.69 1ocbB1 LEU 275 HD23 -0.35 0.03 -0.09 -0.04 0.89 0.45 1ocbB1 GLY 276 H -0.60 0.09 -0.11 -0.55 8.43 7.27 1ocbB1 GLY 276 HA2 -0.25 0.08 0.43 -0.51 4.01 3.75 1ocbB1 GLY 276 HA3 -0.54 0.03 0.36 -0.51 4.01 3.35 1ocbB1 TRP 277 H 0.06 0.09 -0.40 -0.55 7.97 7.17 1ocbB1 TRP 277 HA 0.02 0.09 0.49 -0.75 4.62 4.46 1ocbB1 TRP 277 HB2 -0.03 0.04 0.02 -0.04 3.23 3.21 1ocbB1 TRP 277 HB3 0.01 -0.09 -0.00 -0.04 3.23 3.12 1ocbB1 TRP 277 HD1 -0.18 0.08 -0.33 -0.04 7.22 6.76 1ocbB1 TRP 277 HE1 -0.23 0.16 0.04 -0.04 10.20 10.12 1ocbB1 TRP 277 HE3 0.07 -0.04 0.03 -0.04 7.59 7.61 1ocbB1 TRP 277 HZ2 0.45 0.01 -0.01 -0.04 7.44 7.85 1ocbB1 TRP 277 HZ3 0.10 -0.01 -0.10 -0.04 7.13 7.08 1ocbB1 TRP 277 HH2 0.18 0.15 -0.24 -0.04 7.19 7.24 1ocbB1 PRO 278 HA 0.10 0.10 0.41 -0.51 4.44 4.54 1ocbB1 PRO 278 HB2 0.16 -0.02 0.08 -0.04 2.28 2.47 1ocbB1 PRO 278 HB3 0.11 0.05 0.11 -0.04 2.02 2.24 1ocbB1 PRO 278 HG2 0.15 0.07 0.14 -0.04 2.03 2.34 1ocbB1 PRO 278 HG3 0.09 0.07 0.16 -0.04 2.03 2.31 1ocbB1 PRO 278 HD2 0.41 0.07 0.23 -0.04 3.68 4.35 1ocbB1 PRO 278 HD3 0.05 0.14 0.30 -0.04 3.65 4.10 1ocbB1 ALA 279 H 0.20 0.08 -0.29 -0.55 8.40 7.85 1ocbB1 ALA 279 HA 0.08 0.11 0.48 -0.75 4.34 4.26 1ocbB1 ALA 279 HB3 0.06 0.01 0.04 -0.04 1.41 1.48 1ocbB1 ASN 280 H 0.15 0.35 -0.25 -0.55 8.53 8.23 1ocbB1 ASN 280 HA 0.07 0.16 0.81 -0.75 4.76 5.05 1ocbB1 ASN 280 HB2 0.11 0.11 0.03 -0.04 2.88 3.09 1ocbB1 ASN 280 HB3 0.05 -0.11 0.06 -0.04 2.79 2.74 1ocbB1 ASN 280 HD21 0.04 -0.07 0.00 -0.04 7.03 6.97 1ocbB1 ASN 280 HD22 0.21 0.51 0.14 -0.04 7.74 8.55 1ocbB1 ILE 281 H 0.08 0.29 -0.16 -0.55 8.25 7.91 1ocbB1 ILE 281 HA -0.04 0.06 0.34 -0.75 4.18 3.78 1ocbB1 ILE 281 HB 0.02 0.15 -0.03 -0.04 1.89 1.99 1ocbB1 ILE 281 HG12 0.14 -0.05 -0.06 -0.04 1.49 1.48 1ocbB1 ILE 281 HG13 -0.20 -0.03 -0.02 -0.04 1.21 0.92 1ocbB1 ILE 281 HG23 0.09 0.03 -0.03 -0.04 0.93 0.98 1ocbB1 ILE 281 HD13 0.12 0.01 -0.10 -0.04 0.88 0.87 1ocbB1 GLN 282 H 0.09 0.22 -0.15 -0.55 8.47 8.08 1ocbB1 GLN 282 HA 0.14 0.08 0.46 -0.75 4.36 4.28 1ocbB1 GLN 282 HB2 0.08 0.08 0.08 -0.04 2.15 2.35 1ocbB1 GLN 282 HB3 0.08 -0.01 0.00 -0.04 2.02 2.05 1ocbB1 GLN 282 HG2 0.09 0.00 0.02 -0.04 2.40 2.47 1ocbB1 GLN 282 HG3 0.08 0.07 0.07 -0.04 2.39 2.57 1ocbB1 GLN 282 HE21 0.05 -0.01 -0.00 -0.04 6.97 6.97 1ocbB1 GLN 282 HE22 0.07 -0.00 -0.00 -0.04 7.69 7.71 1ocbB1 PRO 283 HA 0.08 0.03 0.55 -0.51 4.44 4.60 1ocbB1 PRO 283 HB2 0.05 0.04 0.00 -0.04 2.28 2.34 1ocbB1 PRO 283 HB3 0.05 0.01 0.11 -0.04 2.02 2.15 1ocbB1 PRO 283 HG2 0.06 0.10 0.11 -0.04 2.03 2.27 1ocbB1 PRO 283 HG3 0.06 0.09 0.13 -0.04 2.03 2.26 1ocbB1 PRO 283 HD2 0.08 -0.06 -0.35 -0.04 3.68 3.31 1ocbB1 PRO 283 HD3 0.07 0.11 0.07 -0.04 3.65 3.85 1ocbB1 ALA 284 H 0.12 0.57 -0.27 -0.55 8.40 8.27 1ocbB1 ALA 284 HA 0.21 -0.04 0.48 -0.75 4.34 4.23 1ocbB1 ALA 284 HB3 0.17 0.04 0.08 -0.04 1.41 1.65 1ocbB1 ALA 285 H 0.34 0.59 -0.09 -0.55 8.40 8.70 1ocbB1 ALA 285 HA 0.33 -0.04 0.30 -0.75 4.34 4.17 1ocbB1 ALA 285 HB3 0.23 0.05 0.00 -0.04 1.41 1.64 1ocbB1 GLU 286 H 0.16 0.50 -0.22 -0.55 8.60 8.50 1ocbB1 GLU 286 HA 0.10 0.05 0.33 -0.75 4.29 4.02 1ocbB1 GLU 286 HB2 0.08 0.08 0.16 -0.04 2.09 2.36 1ocbB1 GLU 286 HB3 0.06 -0.05 0.03 -0.04 1.99 1.99 1ocbB1 GLU 286 HG2 0.07 -0.01 0.01 -0.04 2.34 2.37 1ocbB1 GLU 286 HG3 0.09 0.27 0.05 -0.04 2.34 2.72 1ocbB1 LEU 287 H 0.10 0.55 -0.15 -0.55 8.37 8.32 1ocbB1 LEU 287 HA -0.01 -0.00 0.38 -0.75 4.35 3.96 1ocbB1 LEU 287 HB2 -0.04 0.03 0.09 -0.04 1.64 1.68 1ocbB1 LEU 287 HB3 -0.09 0.10 0.18 -0.04 1.64 1.79 1ocbB1 LEU 287 HG -0.45 -0.03 -0.27 -0.04 1.64 0.85 1ocbB1 LEU 287 HD13 -0.09 -0.02 0.00 -0.04 0.93 0.78 1ocbB1 LEU 287 HD23 -0.23 -0.02 -0.08 -0.04 0.89 0.52 1ocbB1 PHE 288 H 0.27 0.64 -0.02 -0.55 8.34 8.68 1ocbB1 PHE 288 HA 0.11 -0.04 0.40 -0.75 4.62 4.34 1ocbB1 PHE 288 HB2 0.13 0.12 0.08 -0.04 3.15 3.44 1ocbB1 PHE 288 HB3 0.25 0.00 -0.05 -0.04 3.06 3.22 1ocbB1 PHE 288 HD2 0.19 0.16 -0.03 -0.04 7.28 7.57 1ocbB1 PHE 288 HE2 0.05 -0.00 -0.07 -0.04 7.38 7.32 1ocbB1 PHE 288 HZ -0.02 -0.19 0.00 -0.04 7.32 7.07 1ocbB1 ALA 289 H 0.25 0.62 -0.10 -0.55 8.40 8.62 1ocbB1 ALA 289 HA 0.24 0.03 0.46 -0.75 4.34 4.32 1ocbB1 ALA 289 HB3 0.16 0.08 0.10 -0.04 1.41 1.71 1ocbB1 LYS 290 H 0.08 0.47 -0.22 -0.55 8.42 8.19 1ocbB1 LYS 290 HA 0.03 0.06 0.49 -0.75 4.32 4.14 1ocbB1 LYS 290 HB2 0.03 0.09 0.14 -0.04 1.87 2.09 1ocbB1 LYS 290 HB3 0.01 0.06 0.16 -0.04 1.79 1.98 1ocbB1 LYS 290 HG2 -0.00 -0.04 -0.17 -0.04 1.46 1.21 1ocbB1 LYS 290 HG3 0.01 -0.03 0.08 -0.04 1.46 1.47 1ocbB1 LYS 290 HD2 0.01 0.03 -0.00 -0.04 1.69 1.69 1ocbB1 LYS 290 HD3 0.00 -0.04 -0.03 -0.04 1.68 1.57 1ocbB1 LYS 290 HE2 0.01 -0.01 -0.00 -0.04 2.99 2.95 1ocbB1 LYS 290 HE3 0.00 -0.04 -0.01 -0.04 2.99 2.90 1ocbB1 ILE 291 H 0.01 0.55 -0.07 -0.55 8.25 8.19 1ocbB1 ILE 291 HA -0.01 -0.02 0.45 -0.75 4.18 3.85 1ocbB1 ILE 291 HB 0.01 0.14 0.17 -0.04 1.89 2.17 1ocbB1 ILE 291 HG12 -0.07 0.19 0.09 -0.04 1.49 1.66 1ocbB1 ILE 291 HG13 -0.11 -0.10 -0.01 -0.04 1.21 0.95 1ocbB1 ILE 291 HG23 0.01 -0.02 -0.14 -0.04 0.93 0.74 1ocbB1 ILE 291 HD13 -0.02 -0.02 0.02 -0.04 0.88 0.82 1ocbB1 TYR 292 H 0.04 0.55 -0.21 -0.55 8.29 8.12 1ocbB1 TYR 292 HA -0.26 -0.01 0.32 -0.75 4.56 3.85 1ocbB1 TYR 292 HB2 -0.89 0.00 0.09 -0.04 3.06 2.22 1ocbB1 TYR 292 HB3 -0.41 0.18 0.15 -0.04 2.98 2.85 1ocbB1 TYR 292 HD2 -0.40 -0.01 -0.08 -0.04 7.15 6.62 1ocbB1 TYR 292 HE2 -0.13 0.20 -0.01 -0.04 6.85 6.87 1ocbB1 GLU 293 H -0.02 0.51 -0.18 -0.55 8.60 8.36 1ocbB1 GLU 293 HA -0.23 0.03 0.44 -0.75 4.29 3.79 1ocbB1 GLU 293 HB2 -0.02 0.10 0.14 -0.04 2.09 2.26 1ocbB1 GLU 293 HB3 -0.02 0.08 0.24 -0.04 1.99 2.24 1ocbB1 GLU 293 HG2 -0.04 -0.03 -0.24 -0.04 2.34 1.99 1ocbB1 GLU 293 HG3 -0.06 -0.04 0.01 -0.04 2.34 2.22 1ocbB1 ASP 294 H -0.06 0.68 -0.09 -0.55 8.40 8.39 1ocbB1 ASP 294 HA -0.05 -0.01 0.36 -0.75 4.63 4.18 1ocbB1 ASP 294 HB2 -0.03 0.07 0.19 -0.04 2.71 2.90 1ocbB1 ASP 294 HB3 -0.02 -0.09 0.09 -0.04 2.70 2.63 1ocbB1 ALA 295 H -0.11 0.42 -0.46 -0.55 8.40 7.70 1ocbB1 ALA 295 HA -0.06 0.03 0.50 -0.75 4.34 4.05 1ocbB1 ALA 295 HB3 -0.08 -0.01 0.08 -0.04 1.41 1.36 1ocbB1 GLY 296 H -0.16 0.51 -0.41 -0.55 8.43 7.82 1ocbB1 GLY 296 HA2 -0.14 0.02 0.29 -0.51 4.01 3.67 1ocbB1 GLY 296 HA3 -0.12 -0.01 0.38 -0.51 4.01 3.75 1ocbB1 LYS 297 H -0.44 0.43 -0.07 -0.55 8.42 7.78 1ocbB1 LYS 297 HA -1.31 0.02 0.25 -0.75 4.32 2.53 1ocbB1 LYS 297 HB2 -0.29 0.06 -0.10 -0.04 1.87 1.50 1ocbB1 LYS 297 HB3 -0.47 0.01 0.08 -0.04 1.79 1.36 1ocbB1 LYS 297 HG2 -1.07 0.01 -0.16 -0.04 1.46 0.20 1ocbB1 LYS 297 HG3 -0.40 -0.07 -0.13 -0.04 1.46 0.82 1ocbB1 LYS 297 HD2 -0.13 -0.06 -0.05 -0.04 1.69 1.40 1ocbB1 LYS 297 HD3 -0.08 0.05 0.00 -0.04 1.68 1.61 1ocbB1 LYS 297 HE2 -0.03 0.07 -0.03 -0.04 2.99 2.97 1ocbB1 LYS 297 HE3 -0.10 -0.08 -0.00 -0.04 2.99 2.77 1ocbB1 PRO 298 HA -0.09 0.06 0.34 -0.51 4.44 4.24 1ocbB1 PRO 298 HB2 -0.04 -0.15 -0.00 -0.04 2.28 2.04 1ocbB1 PRO 298 HB3 -0.07 0.07 0.09 -0.04 2.02 2.07 1ocbB1 PRO 298 HG2 -0.06 -0.08 -0.09 -0.04 2.03 1.75 1ocbB1 PRO 298 HG3 -0.10 0.28 -0.06 -0.04 2.03 2.11 1ocbB1 PRO 298 HD2 -0.14 0.01 0.06 -0.04 3.68 3.57 1ocbB1 PRO 298 HD3 -0.27 0.04 -0.20 -0.04 3.65 3.18 1ocbB1 ARG 299 H -0.04 0.12 0.20 -0.55 8.46 8.19 1ocbB1 ARG 299 HA 0.00 0.14 0.37 -0.75 4.34 4.09 1ocbB1 ARG 299 HB2 -0.02 -0.00 0.15 -0.04 1.90 1.99 1ocbB1 ARG 299 HB3 -0.03 -0.06 0.08 -0.04 1.80 1.75 1ocbB1 ARG 299 HG2 -0.01 0.08 -0.11 -0.04 1.67 1.59 1ocbB1 ARG 299 HG3 -0.01 -0.02 0.04 -0.04 1.67 1.63 1ocbB1 ARG 299 HD2 -0.01 -0.00 -0.03 -0.04 3.22 3.14 1ocbB1 ARG 299 HD3 -0.01 -0.07 -0.02 -0.04 3.22 3.08 1ocbB1 ALA 300 H -0.04 -0.02 -0.27 -0.55 8.40 7.53 1ocbB1 ALA 300 HA -0.05 0.21 0.43 -0.75 4.34 4.18 1ocbB1 ALA 300 HB3 -0.07 -0.01 0.03 -0.04 1.41 1.33 1ocbB1 VAL 301 H 0.00 0.44 -0.39 -0.55 8.24 7.75 1ocbB1 VAL 301 HA -0.07 -0.06 0.74 -0.75 4.13 3.98 1ocbB1 VAL 301 HB 0.19 0.22 0.10 -0.04 2.12 2.59 1ocbB1 VAL 301 HG13 0.03 -0.04 -0.12 -0.04 0.97 0.80 1ocbB1 VAL 301 HG23 0.02 -0.04 -0.04 -0.04 0.95 0.85 1ocbB1 ARG 302 H -0.30 0.51 0.41 -0.55 8.46 8.52 1ocbB1 ARG 302 HA -0.12 0.23 0.58 -0.75 4.34 4.27 1ocbB1 ARG 302 HB2 -0.27 0.09 0.05 -0.04 1.90 1.73 1ocbB1 ARG 302 HB3 -0.94 -0.05 0.01 -0.04 1.80 0.79 1ocbB1 ARG 302 HG2 -0.05 -0.09 -0.07 -0.04 1.67 1.41 1ocbB1 ARG 302 HG3 -0.12 -0.10 -0.18 -0.04 1.67 1.23 1ocbB1 ARG 302 HD2 -0.05 0.06 0.06 -0.04 3.22 3.25 1ocbB1 ARG 302 HD3 -0.03 0.14 -0.01 -0.04 3.22 3.27 1ocbB1 GLY 303 H -0.28 0.26 0.20 -0.55 8.43 8.06 1ocbB1 GLY 303 HA2 -0.31 0.01 0.26 -0.51 4.01 3.47 1ocbB1 GLY 303 HA3 -0.33 0.38 0.82 -0.51 4.01 4.37 1ocbB1 LEU 304 H -0.44 0.69 0.33 -0.55 8.37 8.41 1ocbB1 LEU 304 HA -0.09 0.20 0.90 -0.75 4.35 4.62 1ocbB1 LEU 304 HB2 -0.91 -0.01 -0.06 -0.04 1.64 0.62 1ocbB1 LEU 304 HB3 -0.27 -0.01 -0.04 -0.04 1.64 1.28 1ocbB1 LEU 304 HG -0.80 -0.03 -0.31 -0.04 1.64 0.46 1ocbB1 LEU 304 HD13 -0.72 -0.01 -0.12 -0.04 0.93 0.04 1ocbB1 LEU 304 HD23 -0.19 0.03 -0.14 -0.04 0.89 0.55 1ocbB1 ALA 305 H 0.00 0.60 0.13 -0.55 8.40 8.58 1ocbB1 ALA 305 HA -0.02 0.28 0.94 -0.75 4.34 4.77 1ocbB1 ALA 305 HB3 -0.06 -0.03 -0.05 -0.04 1.41 1.23 1ocbB1 THR 306 H 0.10 0.66 0.39 -0.55 8.28 8.88 1ocbB1 THR 306 HA 0.17 0.25 0.94 -0.75 4.39 4.99 1ocbB1 THR 306 HB 0.36 -0.12 0.09 -0.04 4.32 4.62 1ocbB1 THR 306 HG23 0.25 0.05 -0.29 -0.04 1.22 1.19 1ocbB1 ASN 307 H 0.24 0.52 0.36 -0.55 8.53 9.11 1ocbB1 ASN 307 HA 0.14 -0.04 0.26 -0.75 4.76 4.37 1ocbB1 ASN 307 HB2 0.20 -0.06 -0.17 -0.04 2.88 2.81 1ocbB1 ASN 307 HB3 0.12 0.21 0.19 -0.04 2.79 3.28 1ocbB1 ASN 307 HD21 0.08 -0.04 -0.24 -0.04 7.03 6.79 1ocbB1 ASN 307 HD22 0.10 0.70 0.03 -0.04 7.74 8.53 1ocbB1 VAL 308 H 0.09 0.10 -0.36 -0.55 8.24 7.53 1ocbB1 VAL 308 HA 0.04 -0.03 0.30 -0.75 4.13 3.69 1ocbB1 VAL 308 HB 0.05 -0.07 0.05 -0.04 2.12 2.10 1ocbB1 VAL 308 HG13 0.10 0.00 -0.17 -0.04 0.97 0.86 1ocbB1 VAL 308 HG23 -0.07 0.01 -0.14 -0.04 0.95 0.71 1ocbB1 ALA 309 H 0.03 0.01 0.24 -0.55 8.40 8.13 1ocbB1 ALA 309 HA -0.09 0.03 0.32 -0.75 4.34 3.85 1ocbB1 ALA 309 HB3 -0.02 0.04 -0.02 -0.04 1.41 1.36 1ocbB1 ASN 310 H -0.13 0.47 -0.32 -0.55 8.53 8.00 1ocbB1 ASN 310 HA -0.69 0.28 0.85 -0.75 4.76 4.45 1ocbB1 ASN 310 HB2 -0.19 0.03 -0.30 -0.04 2.88 2.37 1ocbB1 ASN 310 HB3 -0.23 -0.14 -0.00 -0.04 2.79 2.38 1ocbB1 ASN 310 HD21 -0.02 0.08 -0.09 -0.04 7.03 6.96 1ocbB1 ASN 310 HD22 -0.11 -0.02 -0.13 -0.04 7.74 7.44 1ocbB1 TYR 311 H 0.02 0.02 0.09 -0.55 8.29 7.88 1ocbB1 TYR 311 HA 0.03 0.22 0.64 -0.75 4.56 4.69 1ocbB1 TYR 311 HB2 0.06 -0.06 -0.06 -0.04 3.06 2.96 1ocbB1 TYR 311 HB3 0.02 0.20 0.10 -0.04 2.98 3.26 1ocbB1 TYR 311 HD2 0.02 0.09 -0.05 -0.04 7.15 7.16 1ocbB1 TYR 311 HE2 0.07 -0.01 -0.03 -0.04 6.85 6.83 1ocbB1 ASN 312 H 0.14 -0.09 0.03 -0.55 8.53 8.06 1ocbB1 ASN 312 HA 0.29 0.09 0.39 -0.75 4.76 4.77 1ocbB1 ASN 312 HB2 0.23 -0.05 0.05 -0.04 2.88 3.07 1ocbB1 ASN 312 HB3 0.30 0.11 0.07 -0.04 2.79 3.23 1ocbB1 ASN 312 HD21 0.44 -0.15 0.01 -0.04 7.03 7.28 1ocbB1 ASN 312 HD22 0.31 -0.12 0.05 -0.04 7.74 7.94 1ocbB1 ALA 313 H 0.16 0.10 0.21 -0.55 8.40 8.32 1ocbB1 ALA 313 HA 0.13 0.24 0.61 -0.75 4.34 4.57 1ocbB1 ALA 313 HB3 0.08 0.01 -0.01 -0.04 1.41 1.44 1ocbB1 TRP 314 H 0.24 0.28 0.15 -0.55 7.97 8.09 1ocbB1 TRP 314 HA 0.05 -0.01 0.72 -0.75 4.62 4.62 1ocbB1 TRP 314 HB2 -0.15 0.06 0.10 -0.04 3.23 3.21 1ocbB1 TRP 314 HB3 -0.16 0.06 0.19 -0.04 3.23 3.28 1ocbB1 TRP 314 HD1 -0.06 0.05 -0.01 -0.04 7.22 7.17 1ocbB1 TRP 314 HE1 0.18 0.08 -0.06 -0.04 10.20 10.36 1ocbB1 TRP 314 HE3 0.14 -0.05 -0.05 -0.04 7.59 7.60 1ocbB1 TRP 314 HZ2 0.17 0.08 -0.09 -0.04 7.44 7.56 1ocbB1 TRP 314 HZ3 -0.10 0.02 -0.22 -0.04 7.13 6.78 1ocbB1 TRP 314 HH2 -0.51 0.00 -0.09 -0.04 7.19 6.56 1ocbB1 SER 315 H 0.04 0.27 -0.01 -0.55 8.46 8.22 1ocbB1 SER 315 HA -0.33 0.05 0.78 -0.75 4.49 4.23 1ocbB1 SER 315 HB2 -1.19 0.00 -0.28 -0.04 3.95 2.44 1ocbB1 SER 315 HB3 -0.20 0.04 0.02 -0.04 3.93 3.75 1ocbB1 VAL 316 H 0.02 0.21 0.08 -0.55 8.24 7.99 1ocbB1 VAL 316 HA 0.03 0.24 0.84 -0.75 4.13 4.48 1ocbB1 VAL 316 HB 0.01 -0.01 0.10 -0.04 2.12 2.18 1ocbB1 VAL 316 HG13 0.03 -0.01 -0.08 -0.04 0.97 0.87 1ocbB1 VAL 316 HG23 0.12 -0.01 -0.08 -0.04 0.95 0.93 1ocbB1 SER 317 H 0.01 0.17 0.13 -0.55 8.46 8.23 1ocbB1 SER 317 HA 0.07 0.11 0.39 -0.75 4.49 4.30 1ocbB1 SER 317 HB2 0.01 0.01 0.06 -0.04 3.95 3.99 1ocbB1 SER 317 HB3 0.01 0.00 0.05 -0.04 3.93 3.95 1ocbB1 SER 318 H -0.06 0.08 -0.12 -0.55 8.46 7.82 1ocbB1 SER 318 HA -0.25 0.24 0.76 -0.75 4.49 4.49 1ocbB1 SER 318 HB2 -0.17 0.05 0.05 -0.04 3.95 3.84 1ocbB1 SER 318 HB3 -0.10 -0.05 -0.15 -0.04 3.93 3.59 1ocbB1 PRO 319 HA -0.87 0.07 0.35 -0.51 4.44 3.48 1ocbB1 PRO 319 HB2 -0.49 0.04 -0.10 -0.04 2.28 1.69 1ocbB1 PRO 319 HB3 -0.84 0.03 -0.02 -0.04 2.02 1.16 1ocbB1 PRO 319 HG2 -0.41 0.02 0.02 -0.04 2.03 1.62 1ocbB1 PRO 319 HG3 -0.87 0.05 0.00 -0.04 2.03 1.17 1ocbB1 PRO 319 HD2 -0.35 0.08 0.13 -0.04 3.68 3.50 1ocbB1 PRO 319 HD3 -0.49 0.17 0.15 -0.04 3.65 3.44 1ocbB1 PRO 320 HA -0.42 0.17 0.55 -0.51 4.44 4.22 1ocbB1 PRO 320 HB2 -1.39 -0.10 0.07 -0.04 2.28 0.82 1ocbB1 PRO 320 HB3 -0.67 0.04 0.19 -0.04 2.02 1.54 1ocbB1 PRO 320 HG2 -0.23 -0.01 0.15 -0.04 2.03 1.90 1ocbB1 PRO 320 HG3 -0.20 0.08 0.14 -0.04 2.03 2.01 1ocbB1 PRO 320 HD2 -0.38 0.09 0.23 -0.04 3.68 3.58 1ocbB1 PRO 320 HD3 -0.18 0.18 0.23 -0.04 3.65 3.84 1ocbB1 PRO 321 HA -0.26 0.10 0.36 -0.51 4.44 4.14 1ocbB1 PRO 321 HB2 -0.12 0.05 0.03 -0.04 2.28 2.20 1ocbB1 PRO 321 HB3 -0.13 0.02 0.10 -0.04 2.02 1.98 1ocbB1 PRO 321 HG2 -0.12 0.07 0.09 -0.04 2.03 2.03 1ocbB1 PRO 321 HG3 -0.17 0.06 0.11 -0.04 2.03 1.99 1ocbB1 PRO 321 HD2 -0.37 0.11 0.20 -0.04 3.68 3.57 1ocbB1 PRO 321 HD3 -0.29 0.16 0.26 -0.04 3.65 3.74 1ocbB1 TYR 322 H -0.88 0.13 -0.27 -0.55 8.29 6.72 1ocbB1 TYR 322 HA -0.06 0.15 0.35 -0.75 4.56 4.24 1ocbB1 TYR 322 HB2 -0.04 -0.24 -0.15 -0.04 3.06 2.60 1ocbB1 TYR 322 HB3 -0.08 0.20 -0.23 -0.04 2.98 2.83 1ocbB1 TYR 322 HD2 -0.48 0.09 -0.23 -0.04 7.15 6.49 1ocbB1 TYR 322 HE2 -0.30 0.10 -0.03 -0.04 6.85 6.58 1ocbB1 THR 323 H -0.66 0.42 -0.56 -0.55 8.28 6.93 1ocbB1 THR 323 HA -0.59 0.07 0.70 -0.75 4.39 3.82 1ocbB1 THR 323 HB -1.04 -0.04 0.05 -0.04 4.32 3.25 1ocbB1 THR 323 HG23 -1.51 -0.01 0.00 -0.04 1.22 -0.34 1ocbB1 SER 324 H -0.17 0.32 -0.16 -0.55 8.46 7.91 1ocbB1 SER 324 HA -0.06 0.01 0.37 -0.75 4.49 4.06 1ocbB1 SER 324 HB2 -0.01 -0.03 0.01 -0.04 3.95 3.87 1ocbB1 SER 324 HB3 -0.11 0.01 0.06 -0.04 3.93 3.84 1ocbB1 PRO 325 HA 0.02 0.05 0.28 -0.51 4.44 4.28 1ocbB1 PRO 325 HB2 0.11 0.01 0.16 -0.04 2.28 2.53 1ocbB1 PRO 325 HB3 0.09 0.02 0.07 -0.04 2.02 2.16 1ocbB1 PRO 325 HG2 0.35 0.00 -0.01 -0.04 2.03 2.33 1ocbB1 PRO 325 HG3 0.17 0.01 0.06 -0.04 2.03 2.22 1ocbB1 PRO 325 HD2 0.61 0.06 0.24 -0.04 3.68 4.54 1ocbB1 PRO 325 HD3 0.23 0.11 0.17 -0.04 3.65 4.12 1ocbB1 ASN 326 H -0.15 0.55 0.14 -0.55 8.53 8.52 1ocbB1 ASN 326 HA -0.25 0.03 0.44 -0.75 4.76 4.22 1ocbB1 ASN 326 HB2 -2.53 -0.00 0.08 -0.04 2.88 0.38 1ocbB1 ASN 326 HB3 -0.38 0.10 0.05 -0.04 2.79 2.52 1ocbB1 ASN 326 HD21 -0.84 0.05 -0.25 -0.04 7.03 5.95 1ocbB1 ASN 326 HD22 -1.50 -0.05 -0.08 -0.04 7.74 6.07 1ocbB1 PRO 327 HA -0.00 0.09 0.41 -0.51 4.44 4.42 1ocbB1 PRO 327 HB2 0.03 0.01 -0.01 -0.04 2.28 2.26 1ocbB1 PRO 327 HB3 0.02 0.04 0.13 -0.04 2.02 2.17 1ocbB1 PRO 327 HG2 0.00 0.01 0.08 -0.04 2.03 2.08 1ocbB1 PRO 327 HG3 0.04 0.04 0.11 -0.04 2.03 2.17 1ocbB1 PRO 327 HD2 -0.03 0.01 0.29 -0.04 3.68 3.91 1ocbB1 PRO 327 HD3 0.03 0.27 0.31 -0.04 3.65 4.22 1ocbB1 ASN 328 H -0.12 0.14 -0.38 -0.55 8.53 7.63 1ocbB1 ASN 328 HA -0.13 0.04 0.66 -0.75 4.76 4.58 1ocbB1 ASN 328 HB2 -0.12 0.10 0.04 -0.04 2.88 2.86 1ocbB1 ASN 328 HB3 0.01 -0.13 -0.01 -0.04 2.79 2.62 1ocbB1 ASN 328 HD21 0.05 -0.03 -0.01 -0.04 7.03 7.00 1ocbB1 ASN 328 HD22 -0.01 0.57 0.11 -0.04 7.74 8.38 1ocbB1 TYR 329 H -0.62 0.30 -0.09 -0.55 8.29 7.33 1ocbB1 TYR 329 HA -0.02 0.13 0.38 -0.75 4.56 4.30 1ocbB1 TYR 329 HB2 -0.39 -0.07 0.07 -0.04 3.06 2.64 1ocbB1 TYR 329 HB3 -0.30 0.27 -0.10 -0.04 2.98 2.81 1ocbB1 TYR 329 HD2 -0.31 0.05 -0.16 -0.04 7.15 6.69 1ocbB1 TYR 329 HE2 -0.26 0.03 -0.15 -0.04 6.85 6.43 1ocbB1 ASP 330 H -0.35 0.08 -0.09 -0.55 8.40 7.50 1ocbB1 ASP 330 HA 0.11 0.17 0.58 -0.75 4.63 4.74 1ocbB1 ASP 330 HB2 -0.06 0.13 -0.21 -0.04 2.71 2.52 1ocbB1 ASP 330 HB3 -0.02 0.10 -0.11 -0.04 2.70 2.62 1ocbB1 GLU 331 H 0.08 0.77 0.28 -0.55 8.60 9.18 1ocbB1 GLU 331 HA 0.23 -0.06 0.32 -0.75 4.29 4.03 1ocbB1 GLU 331 HB2 0.42 0.09 0.19 -0.04 2.09 2.76 1ocbB1 GLU 331 HB3 0.35 -0.01 0.01 -0.04 1.99 2.30 1ocbB1 GLU 331 HG2 0.25 0.14 -0.05 -0.04 2.34 2.64 1ocbB1 GLU 331 HG3 0.28 0.11 -0.10 -0.04 2.34 2.59 1ocbB1 LYS 332 H -0.53 0.64 0.07 -0.55 8.42 8.05 1ocbB1 LYS 332 HA -0.69 0.06 0.48 -0.75 4.32 3.41 1ocbB1 LYS 332 HB2 -2.23 0.08 0.03 -0.04 1.87 -0.29 1ocbB1 LYS 332 HB3 -0.73 -0.06 0.08 -0.04 1.79 1.04 1ocbB1 LYS 332 HG2 -0.45 -0.00 -0.25 -0.04 1.46 0.72 1ocbB1 LYS 332 HG3 -0.54 -0.02 -0.02 -0.04 1.46 0.84 1ocbB1 LYS 332 HD2 -0.54 0.03 -0.08 -0.04 1.69 1.06 1ocbB1 LYS 332 HD3 -0.43 -0.01 -0.06 -0.04 1.68 1.13 1ocbB1 LYS 332 HE2 -0.11 -0.01 -0.06 -0.04 2.99 2.77 1ocbB1 LYS 332 HE3 0.20 0.01 -0.05 -0.04 2.99 3.11 1ocbB1 HIS 333 H -0.16 0.09 -0.21 -0.55 8.41 7.59 1ocbB1 HIS 333 HA -0.16 0.11 0.46 -0.75 4.63 4.28 1ocbB1 HIS 333 HB2 -0.32 -0.15 0.13 -0.04 3.26 2.88 1ocbB1 HIS 333 HB3 -0.17 0.07 -0.00 -0.04 3.20 3.05 1ocbB1 HIS 333 HD2 -0.11 0.03 0.02 -0.04 6.97 6.87 1ocbB1 HIS 333 HE1 -0.24 0.08 -0.01 -0.04 7.75 7.54 1ocbB1 TYR 334 H 0.10 0.43 -0.17 -0.55 8.29 8.10 1ocbB1 TYR 334 HA -0.07 0.07 0.43 -0.75 4.56 4.24 1ocbB1 TYR 334 HB2 -0.05 -0.00 0.09 -0.04 3.06 3.06 1ocbB1 TYR 334 HB3 -0.04 0.09 0.17 -0.04 2.98 3.16 1ocbB1 TYR 334 HD2 -0.08 -0.01 -0.03 -0.04 7.15 6.99 1ocbB1 TYR 334 HE2 -0.47 0.07 -0.25 -0.04 6.85 6.16 1ocbB1 ILE 335 H -0.14 0.65 -0.11 -0.55 8.25 8.10 1ocbB1 ILE 335 HA -0.68 -0.00 0.29 -0.75 4.18 3.03 1ocbB1 ILE 335 HB -0.24 0.11 0.13 -0.04 1.89 1.85 1ocbB1 ILE 335 HG12 -1.36 0.00 -0.08 -0.04 1.49 0.00 1ocbB1 ILE 335 HG13 -0.42 -0.07 -0.01 -0.04 1.21 0.66 1ocbB1 ILE 335 HG23 -0.58 0.01 -0.16 -0.04 0.93 0.15 1ocbB1 ILE 335 HD13 0.02 -0.02 -0.17 -0.04 0.88 0.68 1ocbB1 GLU 336 H -0.11 0.54 -0.18 -0.55 8.60 8.30 1ocbB1 GLU 336 HA 0.13 0.02 0.42 -0.75 4.29 4.11 1ocbB1 GLU 336 HB2 -0.07 0.08 0.13 -0.04 2.09 2.20 1ocbB1 GLU 336 HB3 0.03 -0.03 0.04 -0.04 1.99 1.99 1ocbB1 GLU 336 HG2 0.23 -0.05 0.02 -0.04 2.34 2.50 1ocbB1 GLU 336 HG3 -0.02 0.09 0.06 -0.04 2.34 2.44 1ocbB1 ALA 337 H 0.00 0.37 -0.35 -0.55 8.40 7.88 1ocbB1 ALA 337 HA 0.06 0.10 0.72 -0.75 4.34 4.46 1ocbB1 ALA 337 HB3 0.08 -0.01 0.07 -0.04 1.41 1.51 1ocbB1 PHE 338 H 0.05 0.45 0.01 -0.55 8.34 8.29 1ocbB1 PHE 338 HA -0.02 0.02 0.44 -0.75 4.62 4.31 1ocbB1 PHE 338 HB2 -0.34 0.13 0.06 -0.04 3.15 2.96 1ocbB1 PHE 338 HB3 -0.39 0.01 0.07 -0.04 3.06 2.71 1ocbB1 PHE 338 HD2 -0.21 -0.01 -0.04 -0.04 7.28 6.98 1ocbB1 PHE 338 HE2 -0.05 -0.02 -0.12 -0.04 7.38 7.15 1ocbB1 PHE 338 HZ -0.12 -0.03 -0.18 -0.04 7.32 6.96 1ocbB1 ARG 339 H -0.12 0.63 0.01 -0.55 8.46 8.43 1ocbB1 ARG 339 HA -0.25 -0.00 0.31 -0.75 4.34 3.64 1ocbB1 ARG 339 HB2 -0.25 -0.00 0.12 -0.04 1.90 1.72 1ocbB1 ARG 339 HB3 -0.34 0.10 0.13 -0.04 1.80 1.66 1ocbB1 ARG 339 HG2 -1.72 -0.02 -0.03 -0.04 1.67 -0.13 1ocbB1 ARG 339 HG3 -0.67 -0.04 -0.19 -0.04 1.67 0.73 1ocbB1 ARG 339 HD2 -0.33 -0.17 0.09 -0.04 3.22 2.77 1ocbB1 ARG 339 HD3 -0.32 0.40 0.02 -0.04 3.22 3.28 1ocbB1 PRO 340 HA -0.05 0.03 0.39 -0.51 4.44 4.30 1ocbB1 PRO 340 HB2 0.03 0.04 -0.07 -0.04 2.28 2.24 1ocbB1 PRO 340 HB3 0.02 -0.02 0.06 -0.04 2.02 2.04 1ocbB1 PRO 340 HG2 0.04 0.11 0.06 -0.04 2.03 2.20 1ocbB1 PRO 340 HG3 0.06 -0.01 0.06 -0.04 2.03 2.10 1ocbB1 PRO 340 HD2 0.00 0.04 -0.73 -0.04 3.68 2.96 1ocbB1 PRO 340 HD3 -0.04 0.09 0.01 -0.04 3.65 3.67 1ocbB1 LEU 341 H 0.02 0.34 -0.32 -0.55 8.37 7.87 1ocbB1 LEU 341 HA 0.04 0.02 0.50 -0.75 4.35 4.15 1ocbB1 LEU 341 HB2 0.15 0.13 0.14 -0.04 1.64 2.02 1ocbB1 LEU 341 HB3 0.11 -0.07 0.02 -0.04 1.64 1.66 1ocbB1 LEU 341 HG 0.10 0.16 0.09 -0.04 1.64 1.94 1ocbB1 LEU 341 HD13 0.18 -0.03 -0.10 -0.04 0.93 0.94 1ocbB1 LEU 341 HD23 0.08 -0.03 -0.01 -0.04 0.89 0.89 1ocbB1 LEU 342 H -0.15 0.55 0.00 -0.55 8.37 8.23 1ocbB1 LEU 342 HA -0.05 0.01 0.52 -0.75 4.35 4.07 1ocbB1 LEU 342 HB2 -0.39 0.09 0.23 -0.04 1.64 1.53 1ocbB1 LEU 342 HB3 -0.43 0.18 0.13 -0.04 1.64 1.48 1ocbB1 LEU 342 HG -0.68 0.00 0.03 -0.04 1.64 0.96 1ocbB1 LEU 342 HD13 -1.31 -0.03 -0.15 -0.04 0.93 -0.60 1ocbB1 LEU 342 HD23 -0.26 -0.00 0.00 -0.04 0.89 0.59 1ocbB1 GLU 343 H -0.13 0.74 -0.07 -0.55 8.60 8.60 1ocbB1 GLU 343 HA -0.04 -0.05 -0.06 -0.75 4.29 3.39 1ocbB1 GLU 343 HB2 -0.13 0.03 0.00 -0.04 2.09 1.96 1ocbB1 GLU 343 HB3 -0.06 0.05 0.06 -0.04 1.99 2.00 1ocbB1 GLU 343 HG2 -0.01 -0.01 -0.20 -0.04 2.34 2.08 1ocbB1 GLU 343 HG3 -0.01 -0.02 -0.05 -0.04 2.34 2.21 1ocbB1 ALA 344 H -0.01 0.47 -0.28 -0.55 8.40 8.03 1ocbB1 ALA 344 HA 0.02 -0.01 0.34 -0.75 4.34 3.94 1ocbB1 ALA 344 HB3 0.03 0.02 0.11 -0.04 1.41 1.52 1ocbB1 ARG 345 H 0.04 0.33 -0.61 -0.55 8.46 7.67 1ocbB1 ARG 345 HA 0.05 0.11 0.79 -0.75 4.34 4.54 1ocbB1 ARG 345 HB2 0.08 0.11 0.10 -0.04 1.90 2.16 1ocbB1 ARG 345 HB3 0.08 -0.08 0.16 -0.04 1.80 1.92 1ocbB1 ARG 345 HG2 0.06 -0.06 -0.04 -0.04 1.67 1.58 1ocbB1 ARG 345 HG3 0.05 -0.02 -0.17 -0.04 1.67 1.49 1ocbB1 ARG 345 HD2 0.08 0.10 -0.17 -0.04 3.22 3.20 1ocbB1 ARG 345 HD3 0.09 -0.05 -0.18 -0.04 3.22 3.03 1ocbB1 GLY 346 H 0.06 0.50 -0.27 -0.55 8.43 8.18 1ocbB1 GLY 346 HA2 0.09 -0.01 0.26 -0.51 4.01 3.83 1ocbB1 GLY 346 HA3 0.11 0.07 0.45 -0.51 4.01 4.12 1ocbB1 PHE 347 H 0.13 0.46 -0.19 -0.55 8.34 8.19 1ocbB1 PHE 347 HA -0.22 0.25 0.78 -0.75 4.62 4.67 1ocbB1 PHE 347 HB2 -0.05 0.04 -0.12 -0.04 3.15 2.98 1ocbB1 PHE 347 HB3 -0.17 -0.05 0.06 -0.04 3.06 2.87 1ocbB1 PHE 347 HD2 -0.46 0.05 -0.29 -0.04 7.28 6.53 1ocbB1 PHE 347 HE2 -0.37 0.03 -0.22 -0.04 7.38 6.78 1ocbB1 PHE 347 HZ -0.31 0.00 -0.12 -0.04 7.32 6.85 1ocbB1 PRO 348 HA -0.20 0.03 0.42 -0.51 4.44 4.19 1ocbB1 PRO 348 HB2 -0.05 0.03 0.12 -0.04 2.28 2.34 1ocbB1 PRO 348 HB3 -0.03 -0.03 0.02 -0.04 2.02 1.94 1ocbB1 PRO 348 HG2 0.02 0.08 0.04 -0.04 2.03 2.13 1ocbB1 PRO 348 HG3 0.04 0.01 0.01 -0.04 2.03 2.05 1ocbB1 PRO 348 HD2 0.12 0.16 0.02 -0.04 3.68 3.94 1ocbB1 PRO 348 HD3 0.11 0.20 -0.21 -0.04 3.65 3.70 1ocbB1 ALA 349 H -0.69 0.30 0.02 -0.55 8.40 7.49 1ocbB1 ALA 349 HA -0.57 0.16 0.23 -0.75 4.34 3.41 1ocbB1 ALA 349 HB3 -1.43 -0.05 0.02 -0.04 1.41 -0.09 1ocbB1 GLN 350 H -0.23 0.59 0.47 -0.55 8.47 8.75 1ocbB1 GLN 350 HA 0.06 0.20 0.90 -0.75 4.36 4.77 1ocbB1 GLN 350 HB2 0.03 0.10 0.08 -0.04 2.15 2.32 1ocbB1 GLN 350 HB3 0.11 -0.15 0.06 -0.04 2.02 2.00 1ocbB1 GLN 350 HG2 -0.01 0.11 0.03 -0.04 2.40 2.49 1ocbB1 GLN 350 HG3 0.05 0.01 0.01 -0.04 2.39 2.42 1ocbB1 GLN 350 HE21 0.15 0.32 -0.01 -0.04 6.97 7.39 1ocbB1 GLN 350 HE22 0.10 -0.11 -0.15 -0.04 7.69 7.49 1ocbB1 PHE 351 H 0.23 0.50 0.45 -0.55 8.34 8.97 1ocbB1 PHE 351 HA 0.00 0.39 1.14 -0.75 4.62 5.40 1ocbB1 PHE 351 HB2 -0.05 0.01 0.01 -0.04 3.15 3.07 1ocbB1 PHE 351 HB3 -0.06 -0.06 -0.11 -0.04 3.06 2.79 1ocbB1 PHE 351 HD2 -0.10 0.08 -0.15 -0.04 7.28 7.06 1ocbB1 PHE 351 HE2 -0.27 0.03 -0.10 -0.04 7.38 7.00 1ocbB1 PHE 351 HZ -0.61 -0.02 -0.14 -0.04 7.32 6.50 1ocbB1 ILE 352 H -0.10 0.51 0.39 -0.55 8.25 8.51 1ocbB1 ILE 352 HA -0.23 0.28 0.69 -0.75 4.18 4.16 1ocbB1 ILE 352 HB -0.31 -0.01 -0.06 -0.04 1.89 1.47 1ocbB1 ILE 352 HG12 -0.58 0.09 -0.03 -0.04 1.49 0.92 1ocbB1 ILE 352 HG13 -0.23 -0.17 -0.10 -0.04 1.21 0.67 1ocbB1 ILE 352 HG23 -0.64 0.01 -0.18 -0.04 0.93 0.08 1ocbB1 ILE 352 HD13 -0.31 0.01 -0.20 -0.04 0.88 0.33 1ocbB1 VAL 353 H -0.06 0.54 0.22 -0.55 8.24 8.39 1ocbB1 VAL 353 HA 0.11 0.12 1.01 -0.75 4.13 4.61 1ocbB1 VAL 353 HB 0.29 0.03 0.12 -0.04 2.12 2.51 1ocbB1 VAL 353 HG13 0.30 0.01 -0.18 -0.04 0.97 1.06 1ocbB1 VAL 353 HG23 0.17 -0.00 -0.25 -0.04 0.95 0.82 1ocbB1 ASP 354 H 0.08 0.52 0.19 -0.55 8.40 8.65 1ocbB1 ASP 354 HA 0.13 0.15 0.57 -0.75 4.63 4.73 1ocbB1 ASP 354 HB2 0.04 -0.03 -0.05 -0.04 2.71 2.62 1ocbB1 ASP 354 HB3 0.05 0.22 -0.08 -0.04 2.70 2.85 1ocbB1 GLN 355 H 0.21 0.67 0.43 -0.55 8.47 9.22 1ocbB1 GLN 355 HA 0.06 0.17 0.63 -0.75 4.36 4.46 1ocbB1 GLN 355 HB2 0.20 0.20 0.02 -0.04 2.15 2.53 1ocbB1 GLN 355 HB3 0.09 -0.12 0.19 -0.04 2.02 2.14 1ocbB1 GLN 355 HG2 0.10 0.04 -0.52 -0.04 2.40 1.98 1ocbB1 GLN 355 HG3 -0.22 0.01 -0.04 -0.04 2.39 2.10 1ocbB1 GLN 355 HE21 0.18 0.17 -0.08 -0.04 6.97 7.19 1ocbB1 GLN 355 HE22 0.16 0.27 -0.02 -0.04 7.69 8.05 1ocbB1 GLY 356 H -0.16 -0.00 0.20 -0.55 8.43 7.92 1ocbB1 GLY 356 HA2 -2.12 0.18 0.32 -0.51 4.01 1.88 1ocbB1 GLY 356 HA3 -0.86 0.03 0.40 -0.51 4.01 3.07 1ocbB1 ARG 357 H -0.14 0.07 -0.33 -0.55 8.46 7.51 1ocbB1 ARG 357 HA -0.15 0.27 0.59 -0.75 4.34 4.30 1ocbB1 ARG 357 HB2 -0.02 0.10 -0.03 -0.04 1.90 1.92 1ocbB1 ARG 357 HB3 0.18 -0.01 0.05 -0.04 1.80 1.98 1ocbB1 ARG 357 HG2 -0.15 0.11 -0.19 -0.04 1.67 1.40 1ocbB1 ARG 357 HG3 -0.12 -0.11 -0.40 -0.04 1.67 0.99 1ocbB1 ARG 357 HD2 0.25 0.02 -0.13 -0.04 3.22 3.32 1ocbB1 ARG 357 HD3 0.02 -0.09 -0.17 -0.04 3.22 2.94 1ocbB1 SER 358 H -0.03 0.32 -0.16 -0.55 8.46 8.05 1ocbB1 SER 358 HA 0.10 0.30 0.60 -0.75 4.49 4.73 1ocbB1 SER 358 HB2 0.06 -0.01 0.08 -0.04 3.95 4.04 1ocbB1 SER 358 HB3 0.09 -0.05 0.02 -0.04 3.93 3.96 1ocbB1 GLY 359 H 0.03 0.45 -0.37 -0.55 8.43 7.99 1ocbB1 GLY 359 HA2 0.06 0.01 0.37 -0.51 4.01 3.94 1ocbB1 GLY 359 HA3 0.06 0.27 0.01 -0.51 4.01 3.84 1ocbB1 LYS 360 H 0.01 -0.01 -0.27 -0.55 8.42 7.59 1ocbB1 LYS 360 HA 0.01 0.16 0.87 -0.75 4.32 4.60 1ocbB1 LYS 360 HB2 -0.03 0.08 -0.16 -0.04 1.87 1.72 1ocbB1 LYS 360 HB3 -0.04 -0.05 0.07 -0.04 1.79 1.73 1ocbB1 LYS 360 HG2 -0.03 0.18 -0.18 -0.04 1.46 1.39 1ocbB1 LYS 360 HG3 -0.02 -0.03 -0.05 -0.04 1.46 1.32 1ocbB1 LYS 360 HD2 -0.05 0.01 -0.16 -0.04 1.69 1.45 1ocbB1 LYS 360 HD3 -0.06 -0.04 -0.22 -0.04 1.68 1.32 1ocbB1 LYS 360 HE2 -0.03 0.00 -0.06 -0.04 2.99 2.86 1ocbB1 LYS 360 HE3 -0.04 -0.08 -0.08 -0.04 2.99 2.74 1ocbB1 GLN 361 H 0.01 0.26 0.11 -0.55 8.47 8.31 1ocbB1 GLN 361 HA 0.04 -0.03 0.66 -0.75 4.36 4.28 1ocbB1 GLN 361 HB2 0.02 0.01 0.08 -0.04 2.15 2.21 1ocbB1 GLN 361 HB3 0.01 -0.08 0.05 -0.04 2.02 1.97 1ocbB1 GLN 361 HG2 0.05 0.17 -0.54 -0.04 2.40 2.03 1ocbB1 GLN 361 HG3 0.06 -0.14 -0.06 -0.04 2.39 2.21 1ocbB1 GLN 361 HE21 0.14 0.38 0.04 -0.04 6.97 7.49 1ocbB1 GLN 361 HE22 0.09 0.36 -0.10 -0.04 7.69 8.01 1ocbB1 PRO 362 HA 0.05 -0.03 0.44 -0.51 4.44 4.39 1ocbB1 PRO 362 HB2 0.08 0.27 -0.03 -0.04 2.28 2.56 1ocbB1 PRO 362 HB3 -0.14 -0.14 0.18 -0.04 2.02 1.88 1ocbB1 PRO 362 HG2 -0.06 0.04 0.11 -0.04 2.03 2.08 1ocbB1 PRO 362 HG3 -0.15 -0.03 0.13 -0.04 2.03 1.94 1ocbB1 PRO 362 HD2 -0.03 0.10 0.32 -0.04 3.68 4.02 1ocbB1 PRO 362 HD3 -0.06 0.09 0.22 -0.04 3.65 3.85 1ocbB1 THR 363 H 0.25 -0.05 0.14 -0.55 8.28 8.06 1ocbB1 THR 363 HA -0.03 0.47 0.57 -0.75 4.39 4.64 1ocbB1 THR 363 HB -0.20 0.03 0.06 -0.04 4.32 4.17 1ocbB1 THR 363 HG23 0.05 0.01 0.08 -0.04 1.22 1.32 1ocbB1 GLY 364 H -0.14 0.44 0.14 -0.55 8.43 8.33 1ocbB1 GLY 364 HA2 -0.04 0.13 0.49 -0.51 4.01 4.09 1ocbB1 GLY 364 HA3 -0.08 -0.05 0.09 -0.51 4.01 3.46 1ocbB1 GLN 365 H -0.26 0.01 -0.40 -0.55 8.47 7.28 1ocbB1 GLN 365 HA -0.13 -0.00 0.46 -0.75 4.36 3.93 1ocbB1 GLN 365 HB2 -0.88 -0.07 -0.06 -0.04 2.15 1.11 1ocbB1 GLN 365 HB3 -0.34 0.15 -0.09 -0.04 2.02 1.69 1ocbB1 GLN 365 HG2 -0.15 0.20 0.07 -0.04 2.40 2.47 1ocbB1 GLN 365 HG3 -0.35 -0.04 -0.01 -0.04 2.39 1.95 1ocbB1 GLN 365 HE21 0.33 -0.15 -0.05 -0.04 6.97 7.07 1ocbB1 GLN 365 HE22 0.15 0.42 -0.06 -0.04 7.69 8.16 1ocbB1 LYS 366 H 0.03 0.04 0.21 -0.55 8.42 8.14 1ocbB1 LYS 366 HA 0.01 0.21 0.70 -0.75 4.32 4.48 1ocbB1 LYS 366 HB2 0.13 -0.12 0.11 -0.04 1.87 1.95 1ocbB1 LYS 366 HB3 0.04 0.01 0.01 -0.04 1.79 1.80 1ocbB1 LYS 366 HG2 0.03 0.11 0.02 -0.04 1.46 1.58 1ocbB1 LYS 366 HG3 0.05 -0.08 0.01 -0.04 1.46 1.40 1ocbB1 LYS 366 HD2 0.02 0.03 0.03 -0.04 1.69 1.72 1ocbB1 LYS 366 HD3 0.01 0.08 -0.05 -0.04 1.68 1.67 1ocbB1 LYS 366 HE2 0.02 -0.06 -0.01 -0.04 2.99 2.91 1ocbB1 LYS 366 HE3 0.02 -0.01 0.00 -0.04 2.99 2.96 1ocbB1 GLU 367 H -0.47 0.08 0.10 -0.55 8.60 7.77 1ocbB1 GLU 367 HA -0.02 0.28 0.58 -0.75 4.29 4.37 1ocbB1 GLU 367 HB2 -1.04 -0.09 0.01 -0.04 2.09 0.93 1ocbB1 GLU 367 HB3 -0.12 -0.01 0.09 -0.04 1.99 1.91 1ocbB1 GLU 367 HG2 -0.16 -0.08 -0.30 -0.04 2.34 1.76 1ocbB1 GLU 367 HG3 -0.06 -0.01 -0.04 -0.04 2.34 2.20 1ocbB1 TRP 368 H 0.31 0.35 0.11 -0.55 7.97 8.20 1ocbB1 TRP 368 HA -0.10 0.08 0.23 -0.75 4.62 4.08 1ocbB1 TRP 368 HB2 0.29 0.37 0.07 -0.04 3.23 3.92 1ocbB1 TRP 368 HB3 0.27 0.02 0.01 -0.04 3.23 3.50 1ocbB1 TRP 368 HD1 0.08 0.01 0.05 -0.04 7.22 7.32 1ocbB1 TRP 368 HE1 0.19 -0.10 -0.03 -0.04 10.20 10.21 1ocbB1 TRP 368 HE3 0.38 0.13 0.06 -0.04 7.59 8.11 1ocbB1 TRP 368 HZ2 0.09 -0.10 -0.13 -0.04 7.44 7.26 1ocbB1 TRP 368 HZ3 -0.69 0.09 -0.02 -0.04 7.13 6.47 1ocbB1 TRP 368 HH2 -0.21 0.28 -0.12 -0.04 7.19 7.09 1ocbB1 GLY 369 H 0.16 0.08 -0.23 -0.55 8.43 7.89 1ocbB1 GLY 369 HA2 0.10 0.10 0.37 -0.51 4.01 4.08 1ocbB1 GLY 369 HA3 0.14 0.02 0.25 -0.51 4.01 3.91 1ocbB1 HIS 370 H 0.11 0.39 -0.67 -0.55 8.41 7.69 1ocbB1 HIS 370 HA -0.14 0.00 0.64 -0.75 4.63 4.38 1ocbB1 HIS 370 HB2 -0.06 0.14 0.20 -0.04 3.26 3.50 1ocbB1 HIS 370 HB3 -0.12 0.05 0.02 -0.04 3.20 3.10 1ocbB1 HIS 370 HD2 0.08 0.00 -0.37 -0.04 6.97 6.64 1ocbB1 HIS 370 HE1 -0.00 0.05 -0.02 -0.04 7.75 7.74 1ocbB1 TRP 371 H -0.65 0.17 0.12 -0.55 7.97 7.07 1ocbB1 TRP 371 HA 0.21 0.17 0.44 -0.75 4.62 4.69 1ocbB1 TRP 371 HB2 -0.08 0.04 0.01 -0.04 3.23 3.16 1ocbB1 TRP 371 HB3 -0.10 0.01 -0.07 -0.04 3.23 3.03 1ocbB1 TRP 371 HD1 -0.41 0.21 0.05 -0.04 7.22 7.03 1ocbB1 TRP 371 HE1 -1.16 0.01 0.02 -0.04 10.20 9.03 1ocbB1 TRP 371 HE3 -0.09 0.03 -0.38 -0.04 7.59 7.11 1ocbB1 TRP 371 HZ2 -0.22 -0.06 0.02 -0.04 7.44 7.14 1ocbB1 TRP 371 HZ3 -0.09 0.18 -0.09 -0.04 7.13 7.09 1ocbB1 TRP 371 HH2 -0.10 -0.11 0.03 -0.04 7.19 6.96 1ocbB1 CYS 372 H -0.64 0.08 -0.19 -0.55 8.50 7.20 1ocbB1 CYS 372 HA 0.08 0.11 0.55 -0.75 4.58 4.56 1ocbB1 CYS 372 HB2 -1.67 -0.11 -0.17 -0.04 2.97 0.98 1ocbB1 CYS 372 HB3 -0.62 0.18 -0.31 -0.04 2.97 2.18 1ocbB1 ASN 373 H 0.03 0.17 0.17 -0.55 8.53 8.35 1ocbB1 ASN 373 HA -0.38 0.02 0.30 -0.75 4.76 3.95 1ocbB1 ASN 373 HB2 0.02 0.16 -0.12 -0.04 2.88 2.90 1ocbB1 ASN 373 HB3 0.09 0.00 0.14 -0.04 2.79 2.98 1ocbB1 ASN 373 HD21 -0.02 0.11 0.07 -0.04 7.03 7.15 1ocbB1 ASN 373 HD22 0.01 0.17 -0.08 -0.04 7.74 7.80 1ocbB1 ALA 374 H 0.04 0.04 -0.26 -0.55 8.40 7.67 1ocbB1 ALA 374 HA -0.10 0.31 0.24 -0.75 4.34 4.04 1ocbB1 ALA 374 HB3 -0.58 -0.00 -0.07 -0.04 1.41 0.71 1ocbB1 ILE 375 H -0.08 0.52 0.19 -0.55 8.25 8.33 1ocbB1 ILE 375 HA -0.13 0.06 0.55 -0.75 4.18 3.90 1ocbB1 ILE 375 HB -0.09 -0.06 0.10 -0.04 1.89 1.80 1ocbB1 ILE 375 HG12 -0.07 0.10 0.08 -0.04 1.49 1.56 1ocbB1 ILE 375 HG13 -0.08 -0.07 -0.18 -0.04 1.21 0.84 1ocbB1 ILE 375 HG23 -0.04 0.03 -0.18 -0.04 0.93 0.71 1ocbB1 ILE 375 HD13 -0.04 0.02 0.00 -0.04 0.88 0.82 1ocbB1 GLY 376 H -0.16 0.14 0.14 -0.55 8.43 8.01 1ocbB1 GLY 376 HA2 -0.11 0.07 0.27 -0.51 4.01 3.72 1ocbB1 GLY 376 HA3 -0.10 0.01 0.31 -0.51 4.01 3.72 1ocbB1 THR 377 H -0.23 0.06 -0.17 -0.55 8.28 7.39 1ocbB1 THR 377 HA -0.10 0.27 0.90 -0.75 4.39 4.71 1ocbB1 THR 377 HB -0.01 0.15 0.04 -0.04 4.32 4.46 1ocbB1 THR 377 HG23 -0.36 0.01 -0.24 -0.04 1.22 0.58 1ocbB1 GLY 378 H -0.07 0.20 0.03 -0.55 8.43 8.05 1ocbB1 GLY 378 HA2 -0.24 0.11 0.74 -0.51 4.01 4.10 1ocbB1 GLY 378 HA3 -0.07 0.29 -0.07 -0.51 4.01 3.65 1ocbB1 PHE 379 H -0.18 0.40 0.09 -0.55 8.34 8.11 1ocbB1 PHE 379 HA -0.23 0.30 0.59 -0.75 4.62 4.52 1ocbB1 PHE 379 HB2 0.30 -0.01 0.08 -0.04 3.15 3.48 1ocbB1 PHE 379 HB3 0.48 0.11 -0.06 -0.04 3.06 3.55 1ocbB1 PHE 379 HD2 -0.34 0.14 -0.02 -0.04 7.28 7.02 1ocbB1 PHE 379 HE2 -0.21 -0.07 -0.02 -0.04 7.38 7.03 1ocbB1 PHE 379 HZ 0.33 0.05 -0.07 -0.04 7.32 7.59 1ocbB1 GLY 380 H 0.00 0.12 0.10 -0.55 8.43 8.11 1ocbB1 GLY 380 HA2 0.14 0.34 0.74 -0.51 4.01 4.72 1ocbB1 GLY 380 HA3 0.11 -0.05 0.35 -0.51 4.01 3.91 1ocbB1 MET 381 H 0.11 -0.00 0.14 -0.55 8.47 8.17 1ocbB1 MET 381 HA 0.09 0.05 0.39 -0.75 4.52 4.30 1ocbB1 MET 381 HB2 -0.09 -0.13 0.10 -0.04 2.15 1.99 1ocbB1 MET 381 HB3 -0.05 0.11 -0.05 -0.04 2.03 2.00 1ocbB1 MET 381 HG2 -0.02 0.04 0.09 -0.04 2.63 2.70 1ocbB1 MET 381 HG3 -0.03 0.01 0.12 -0.04 2.56 2.61 1ocbB1 MET 381 HE3 -1.10 -0.02 0.01 -0.04 2.10 0.95 1ocbB1 ARG 382 H 0.04 0.05 0.14 -0.55 8.46 8.14 1ocbB1 ARG 382 HA -0.21 0.09 0.36 -0.75 4.34 3.83 1ocbB1 ARG 382 HB2 -0.07 -0.03 -0.01 -0.04 1.90 1.74 1ocbB1 ARG 382 HB3 -0.21 0.05 0.06 -0.04 1.80 1.66 1ocbB1 ARG 382 HG2 -0.05 -0.06 0.10 -0.04 1.67 1.61 1ocbB1 ARG 382 HG3 -0.12 -0.01 0.02 -0.04 1.67 1.51 1ocbB1 ARG 382 HD2 -0.25 -0.03 -0.01 -0.04 3.22 2.89 1ocbB1 ARG 382 HD3 0.07 0.12 -0.12 -0.04 3.22 3.25 1ocbB1 PRO 383 HA 0.03 0.28 0.35 -0.51 4.44 4.59 1ocbB1 PRO 383 HB2 -0.08 0.02 0.13 -0.04 2.28 2.31 1ocbB1 PRO 383 HB3 0.01 -0.02 0.17 -0.04 2.02 2.15 1ocbB1 PRO 383 HG2 -0.34 0.17 0.01 -0.04 2.03 1.83 1ocbB1 PRO 383 HG3 -0.23 -0.20 -0.03 -0.04 2.03 1.53 1ocbB1 PRO 383 HD2 -0.51 0.11 0.17 -0.04 3.68 3.41 1ocbB1 PRO 383 HD3 -1.23 0.12 0.10 -0.04 3.65 2.61 1ocbB1 THR 384 H -0.01 0.54 0.37 -0.55 8.28 8.63 1ocbB1 THR 384 HA -0.01 0.08 0.53 -0.75 4.39 4.24 1ocbB1 THR 384 HB 0.01 0.25 -0.11 -0.04 4.32 4.43 1ocbB1 THR 384 HG23 0.11 0.02 -0.14 -0.04 1.22 1.16 1ocbB1 ALA 385 H -0.01 0.21 0.18 -0.55 8.40 8.23 1ocbB1 ALA 385 HA -0.16 0.28 0.78 -0.75 4.34 4.49 1ocbB1 ALA 385 HB3 0.04 0.03 0.03 -0.04 1.41 1.47 1ocbB1 ASN 386 H -0.05 0.06 -0.21 -0.55 8.53 7.79 1ocbB1 ASN 386 HA -0.05 0.09 0.53 -0.75 4.76 4.57 1ocbB1 ASN 386 HB2 -0.01 0.01 0.08 -0.04 2.88 2.92 1ocbB1 ASN 386 HB3 -0.00 0.04 0.17 -0.04 2.79 2.96 1ocbB1 ASN 386 HD21 0.01 -0.01 -0.00 -0.04 7.03 6.99 1ocbB1 ASN 386 HD22 0.01 0.02 0.03 -0.04 7.74 7.77 1ocbB1 THR 387 H -0.18 0.42 0.12 -0.55 8.28 8.10 1ocbB1 THR 387 HA -0.28 0.14 0.29 -0.75 4.39 3.79 1ocbB1 THR 387 HB -0.96 -0.10 -0.02 -0.04 4.32 3.20 1ocbB1 THR 387 HG23 -0.90 0.02 -0.41 -0.04 1.22 -0.12 1ocbB1 GLY 388 H -0.04 0.09 -0.13 -0.55 8.43 7.80 1ocbB1 GLY 388 HA2 0.01 0.01 0.25 -0.51 4.01 3.77 1ocbB1 GLY 388 HA3 0.07 0.10 0.46 -0.51 4.01 4.13 1ocbB1 HIS 389 H -0.01 0.17 -0.38 -0.55 8.41 7.64 1ocbB1 HIS 389 HA 0.00 0.18 0.95 -0.75 4.63 5.01 1ocbB1 HIS 389 HB2 0.22 0.13 -0.22 -0.04 3.26 3.35 1ocbB1 HIS 389 HB3 -0.02 -0.05 -0.00 -0.04 3.20 3.09 1ocbB1 HIS 389 HD2 0.29 0.04 -0.04 -0.04 6.97 7.21 1ocbB1 HIS 389 HE1 -0.12 0.08 -0.05 -0.04 7.75 7.61 1ocbB1 GLN 390 H -0.36 0.19 0.09 -0.55 8.47 7.84 1ocbB1 GLN 390 HA -0.04 0.10 0.30 -0.75 4.36 3.96 1ocbB1 GLN 390 HB2 -0.22 0.00 -0.02 -0.04 2.15 1.88 1ocbB1 GLN 390 HB3 -0.20 0.00 0.09 -0.04 2.02 1.87 1ocbB1 GLN 390 HG2 -0.71 -0.17 0.06 -0.04 2.40 1.54 1ocbB1 GLN 390 HG3 -0.78 0.00 -0.00 -0.04 2.39 1.57 1ocbB1 GLN 390 HE21 -0.33 0.02 0.03 -0.04 6.97 6.65 1ocbB1 GLN 390 HE22 -0.41 0.03 0.01 -0.04 7.69 7.28 1ocbB1 TYR 391 H 0.52 -0.02 -0.36 -0.55 8.29 7.88 1ocbB1 TYR 391 HA 0.12 0.27 0.67 -0.75 4.56 4.86 1ocbB1 TYR 391 HB2 0.12 -0.07 -0.04 -0.04 3.06 3.02 1ocbB1 TYR 391 HB3 0.15 0.05 0.10 -0.04 2.98 3.24 1ocbB1 TYR 391 HD2 0.10 0.06 -0.17 -0.04 7.15 7.09 1ocbB1 TYR 391 HE2 0.04 0.04 -0.05 -0.04 6.85 6.84 1ocbB1 VAL 392 H 0.14 0.48 -0.30 -0.55 8.24 8.02 1ocbB1 VAL 392 HA 0.03 0.15 0.96 -0.75 4.13 4.52 1ocbB1 VAL 392 HB -0.34 -0.00 0.06 -0.04 2.12 1.79 1ocbB1 VAL 392 HG13 -0.54 -0.03 -0.24 -0.04 0.97 0.12 1ocbB1 VAL 392 HG23 -0.16 -0.04 -0.21 -0.04 0.95 0.50 1ocbB1 ASP 393 H -0.00 0.42 0.27 -0.55 8.40 8.54 1ocbB1 ASP 393 HA -0.02 0.10 0.54 -0.75 4.63 4.50 1ocbB1 ASP 393 HB2 0.04 0.03 -0.00 -0.04 2.71 2.73 1ocbB1 ASP 393 HB3 0.19 -0.10 -0.06 -0.04 2.70 2.69 1ocbB1 ALA 394 H -0.39 0.24 0.04 -0.55 8.40 7.75 1ocbB1 ALA 394 HA -0.49 0.22 0.58 -0.75 4.34 3.90 1ocbB1 ALA 394 HB3 -1.03 0.02 -0.20 -0.04 1.41 0.16 1ocbB1 PHE 395 H -0.40 0.47 0.20 -0.55 8.34 8.05 1ocbB1 PHE 395 HA -0.16 0.09 0.84 -0.75 4.62 4.64 1ocbB1 PHE 395 HB2 -0.11 0.07 0.08 -0.04 3.15 3.14 1ocbB1 PHE 395 HB3 -0.04 0.05 -0.04 -0.04 3.06 2.99 1ocbB1 PHE 395 HD2 -0.24 0.05 -0.00 -0.04 7.28 7.05 1ocbB1 PHE 395 HE2 -1.05 0.00 -0.03 -0.04 7.38 6.27 1ocbB1 PHE 395 HZ -1.89 0.04 -0.01 -0.04 7.32 5.41 1ocbB1 VAL 396 H 0.18 0.57 0.15 -0.55 8.24 8.59 1ocbB1 VAL 396 HA 0.17 0.27 0.85 -0.75 4.13 4.67 1ocbB1 VAL 396 HB 0.41 -0.00 -0.15 -0.04 2.12 2.34 1ocbB1 VAL 396 HG13 -0.02 0.03 -0.38 -0.04 0.97 0.55 1ocbB1 VAL 396 HG23 0.03 -0.05 -0.39 -0.04 0.95 0.50 1ocbB1 TRP 397 H 0.44 0.40 0.06 -0.55 7.97 8.33 1ocbB1 TRP 397 HA 0.14 -0.10 0.88 -0.75 4.62 4.79 1ocbB1 TRP 397 HB2 0.14 0.13 0.07 -0.04 3.23 3.52 1ocbB1 TRP 397 HB3 0.14 0.03 -0.02 -0.04 3.23 3.34 1ocbB1 TRP 397 HD1 0.11 -0.02 -0.69 -0.04 7.22 6.58 1ocbB1 TRP 397 HE1 0.11 0.52 -0.46 -0.04 10.20 10.32 1ocbB1 TRP 397 HE3 0.01 -0.05 -0.03 -0.04 7.59 7.48 1ocbB1 TRP 397 HZ2 0.22 0.29 -0.14 -0.04 7.44 7.76 1ocbB1 TRP 397 HZ3 -0.25 0.04 0.03 -0.04 7.13 6.91 1ocbB1 TRP 397 HH2 -0.16 0.01 -0.02 -0.04 7.19 6.98 1ocbB1 VAL 398 H 0.19 0.01 -0.00 -0.55 8.24 7.89 1ocbB1 VAL 398 HA 0.13 0.14 0.60 -0.75 4.13 4.25 1ocbB1 VAL 398 HB 0.01 -0.16 0.11 -0.04 2.12 2.03 1ocbB1 VAL 398 HG13 -0.51 0.02 -0.13 -0.04 0.97 0.31 1ocbB1 VAL 398 HG23 -0.33 0.02 -0.18 -0.04 0.95 0.41 1ocbB1 LYS 399 H 0.19 -0.10 0.12 -0.55 8.42 8.07 1ocbB1 LYS 399 HA 0.30 0.18 0.47 -0.75 4.32 4.52 1ocbB1 LYS 399 HB2 0.10 -0.08 0.11 -0.04 1.87 1.95 1ocbB1 LYS 399 HB3 0.02 -0.10 0.16 -0.04 1.79 1.83 1ocbB1 LYS 399 HG2 -0.09 0.01 -0.08 -0.04 1.46 1.25 1ocbB1 LYS 399 HG3 -0.04 0.05 -0.47 -0.04 1.46 0.96 1ocbB1 LYS 399 HD2 -0.31 0.06 0.00 -0.04 1.69 1.41 1ocbB1 LYS 399 HD3 -0.24 -0.08 -0.03 -0.04 1.68 1.28 1ocbB1 LYS 399 HE2 -0.14 -0.09 -0.12 -0.04 2.99 2.60 1ocbB1 LYS 399 HE3 -0.12 0.14 -0.10 -0.04 2.99 2.87 1ocbB1 PRO 400 HA 0.16 0.08 0.52 -0.51 4.44 4.69 1ocbB1 PRO 400 HB2 0.38 -0.05 0.08 -0.04 2.28 2.64 1ocbB1 PRO 400 HB3 0.01 0.08 0.04 -0.04 2.02 2.11 1ocbB1 PRO 400 HG2 0.21 -0.05 0.11 -0.04 2.03 2.26 1ocbB1 PRO 400 HG3 0.37 0.28 0.06 -0.04 2.03 2.69 1ocbB1 PRO 400 HD2 -0.13 0.04 0.19 -0.04 3.68 3.73 1ocbB1 PRO 400 HD3 0.16 0.17 0.32 -0.04 3.65 4.25 1ocbB1 GLY 401 H 0.21 0.19 0.12 -0.55 8.43 8.40 1ocbB1 GLY 401 HA2 0.08 -0.02 0.19 -0.51 4.01 3.75 1ocbB1 GLY 401 HA3 0.19 0.11 0.23 -0.51 4.01 4.03 1ocbB1 GLY 402 H 0.01 0.15 -0.02 -0.55 8.43 8.03 1ocbB1 GLY 402 HA2 -0.35 -0.06 0.28 -0.51 4.01 3.37 1ocbB1 GLY 402 HA3 -0.67 0.22 0.74 -0.51 4.01 3.79 1ocbB1 GLU 403 H 0.06 0.54 -0.15 -0.55 8.60 8.50 1ocbB1 GLU 403 HA 0.03 0.13 0.53 -0.75 4.29 4.22 1ocbB1 GLU 403 HB2 0.02 0.09 0.13 -0.04 2.09 2.29 1ocbB1 GLU 403 HB3 0.00 -0.02 -0.00 -0.04 1.99 1.92 1ocbB1 GLU 403 HG2 0.39 0.02 -0.12 -0.04 2.34 2.59 1ocbB1 GLU 403 HG3 0.49 -0.00 -0.12 -0.04 2.34 2.67 1ocbB1 CYS 404 H -0.01 0.80 0.11 -0.55 8.50 8.85 1ocbB1 CYS 404 HA -0.02 0.00 0.24 -0.75 4.58 4.04 1ocbB1 CYS 404 HB2 -0.02 0.22 -0.05 -0.04 2.97 3.09 1ocbB1 CYS 404 HB3 -0.03 -0.04 -0.23 -0.04 2.97 2.63 1ocbB1 ASP 405 H -0.05 0.15 0.16 -0.55 8.40 8.11 1ocbB1 ASP 405 HA -0.00 0.20 0.82 -0.75 4.63 4.90 1ocbB1 ASP 405 HB2 0.07 -0.05 0.11 -0.04 2.71 2.80 1ocbB1 ASP 405 HB3 0.32 0.00 0.10 -0.04 2.70 3.08 1ocbB1 GLY 406 H -0.00 0.16 -0.14 -0.55 8.43 7.91 1ocbB1 GLY 406 HA2 0.05 -0.05 0.44 -0.51 4.01 3.94 1ocbB1 GLY 406 HA3 0.08 0.06 0.32 -0.51 4.01 3.96 1ocbB1 THR 407 H 0.03 0.06 0.10 -0.55 8.28 7.91 1ocbB1 THR 407 HA -0.06 0.35 0.28 -0.75 4.39 4.21 1ocbB1 THR 407 HB -0.00 -0.07 -0.26 -0.04 4.32 3.96 1ocbB1 THR 407 HG23 0.10 0.01 -0.15 -0.04 1.22 1.14 1ocbB1 SER 408 H -0.04 0.39 0.27 -0.55 8.46 8.52 1ocbB1 SER 408 HA 0.21 0.20 0.65 -0.75 4.49 4.79 1ocbB1 SER 408 HB2 0.03 0.11 0.15 -0.04 3.95 4.20 1ocbB1 SER 408 HB3 -0.02 0.19 0.13 -0.04 3.93 4.20 1ocbB1 ASP 409 H 0.02 0.06 -0.10 -0.55 8.40 7.83 1ocbB1 ASP 409 HA -0.10 0.11 0.64 -0.75 4.63 4.53 1ocbB1 ASP 409 HB2 -0.03 0.07 0.10 -0.04 2.71 2.81 1ocbB1 ASP 409 HB3 -0.01 -0.05 0.12 -0.04 2.70 2.73 1ocbB1 THR 410 H -0.30 0.25 0.15 -0.55 8.28 7.83 1ocbB1 THR 410 HA -1.27 0.09 0.17 -0.75 4.39 2.62 1ocbB1 THR 410 HB -0.42 0.02 0.07 -0.04 4.32 3.95 1ocbB1 THR 410 HG23 -0.54 0.03 0.03 -0.04 1.22 0.69 1ocbB1 THR 411 H -0.13 -0.02 -0.41 -0.55 8.28 7.18 1ocbB1 THR 411 HA -0.05 0.21 0.65 -0.75 4.39 4.44 1ocbB1 THR 411 HB -0.03 0.02 0.08 -0.04 4.32 4.35 1ocbB1 THR 411 HG23 -0.06 -0.01 -0.04 -0.04 1.22 1.07 1ocbB1 ALA 412 H -0.02 0.41 -0.27 -0.55 8.40 7.98 1ocbB1 ALA 412 HA 0.02 0.05 0.39 -0.75 4.34 4.05 1ocbB1 ALA 412 HB3 0.05 -0.01 0.01 -0.04 1.41 1.42 1ocbB1 ALA 413 H 0.03 0.11 0.16 -0.55 8.40 8.16 1ocbB1 ALA 413 HA 0.05 0.13 0.40 -0.75 4.34 4.17 1ocbB1 ALA 413 HB3 0.03 0.01 0.10 -0.04 1.41 1.51 1ocbB1 ARG 414 H 0.06 -0.02 -0.28 -0.55 8.46 7.68 1ocbB1 ARG 414 HA 0.07 0.25 0.54 -0.75 4.34 4.44 1ocbB1 ARG 414 HB2 0.05 -0.14 0.03 -0.04 1.90 1.81 1ocbB1 ARG 414 HB3 0.05 0.10 0.13 -0.04 1.80 2.04 1ocbB1 ARG 414 HG2 0.04 0.05 -0.13 -0.04 1.67 1.59 1ocbB1 ARG 414 HG3 0.03 -0.13 -0.03 -0.04 1.67 1.51 1ocbB1 ARG 414 HD2 0.03 0.01 -0.06 -0.04 3.22 3.16 1ocbB1 ARG 414 HD3 0.02 0.01 -0.05 -0.04 3.22 3.16 1ocbB1 TYR 415 H 0.18 0.48 -0.56 -0.55 8.29 7.84 1ocbB1 TYR 415 HA 0.02 0.04 0.39 -0.75 4.56 4.25 1ocbB1 TYR 415 HB2 0.01 0.13 -0.06 -0.04 3.06 3.10 1ocbB1 TYR 415 HB3 0.02 0.11 -0.04 -0.04 2.98 3.03 1ocbB1 TYR 415 HD2 0.01 0.04 -0.35 -0.04 7.15 6.81 1ocbB1 TYR 415 HE2 -0.01 0.01 -0.22 -0.04 6.85 6.59 1ocbB1 ASP 416 H -0.46 0.29 0.18 -0.55 8.40 7.86 1ocbB1 ASP 416 HA -0.16 0.20 0.82 -0.75 4.63 4.73 1ocbB1 ASP 416 HB2 0.07 -0.05 0.07 -0.04 2.71 2.76 1ocbB1 ASP 416 HB3 -0.07 0.02 0.16 -0.04 2.70 2.76 1ocbB1 TYR 417 H 0.01 0.23 0.12 -0.55 8.29 8.09 1ocbB1 TYR 417 HA -0.38 0.14 0.31 -0.75 4.56 3.88 1ocbB1 TYR 417 HB2 -0.13 0.05 0.07 -0.04 3.06 3.00 1ocbB1 TYR 417 HB3 -0.11 0.06 0.11 -0.04 2.98 3.00 1ocbB1 TYR 417 HD2 -0.21 0.00 -0.05 -0.04 7.15 6.85 1ocbB1 TYR 417 HE2 -0.21 0.03 -0.02 -0.04 6.85 6.62 1ocbB1 HIS 418 H -0.82 0.05 -0.30 -0.55 8.41 6.80 1ocbB1 HIS 418 HA -0.78 0.09 0.42 -0.75 4.63 3.60 1ocbB1 HIS 418 HB2 -1.37 -0.02 0.02 -0.04 3.26 1.86 1ocbB1 HIS 418 HB3 -1.39 -0.08 0.06 -0.04 3.20 1.74 1ocbB1 HIS 418 HD2 -0.46 -0.03 0.03 -0.04 6.97 6.47 1ocbB1 HIS 418 HE1 0.05 0.07 0.03 -0.04 7.75 7.85 1ocbB1 CYS 419 H -0.46 0.41 -0.35 -0.55 8.50 7.55 1ocbB1 CYS 419 HA -0.26 0.14 0.39 -0.75 4.58 4.09 1ocbB1 CYS 419 HB2 -0.21 0.18 0.00 -0.04 2.97 2.90 1ocbB1 CYS 419 HB3 -0.09 0.07 -0.25 -0.04 2.97 2.66 1ocbB1 GLY 420 H -0.17 0.31 -0.44 -0.55 8.43 7.59 1ocbB1 GLY 420 HA2 0.06 0.16 0.69 -0.51 4.01 4.42 1ocbB1 GLY 420 HA3 0.16 -0.06 0.27 -0.51 4.01 3.87 1ocbB1 LEU 421 H -0.18 0.19 -0.29 -0.55 8.37 7.54 1ocbB1 LEU 421 HA -0.09 0.06 0.32 -0.75 4.35 3.88 1ocbB1 LEU 421 HB2 -0.30 0.12 0.04 -0.04 1.64 1.45 1ocbB1 LEU 421 HB3 -0.25 -0.15 0.12 -0.04 1.64 1.32 1ocbB1 LEU 421 HG -0.34 0.14 0.10 -0.04 1.64 1.50 1ocbB1 LEU 421 HD13 -0.95 -0.01 0.03 -0.04 0.93 -0.04 1ocbB1 LEU 421 HD23 -0.10 -0.01 -0.04 -0.04 0.89 0.71 1ocbB1 GLU 422 H -0.05 0.08 0.17 -0.55 8.60 8.25 1ocbB1 GLU 422 HA -0.02 0.16 0.39 -0.75 4.29 4.06 1ocbB1 GLU 422 HB2 -0.00 -0.01 0.04 -0.04 2.09 2.07 1ocbB1 GLU 422 HB3 -0.01 0.04 0.10 -0.04 1.99 2.09 1ocbB1 GLU 422 HG2 -0.00 0.02 0.06 -0.04 2.34 2.38 1ocbB1 GLU 422 HG3 -0.01 0.06 0.08 -0.04 2.34 2.43 1ocbB1 ASP 423 H -0.05 -0.06 -0.24 -0.55 8.40 7.51 1ocbB1 ASP 423 HA -0.03 0.24 0.78 -0.75 4.63 4.86 1ocbB1 ASP 423 HB2 -0.04 0.09 0.12 -0.04 2.71 2.84 1ocbB1 ASP 423 HB3 0.00 0.05 0.06 -0.04 2.70 2.77 1ocbB1 ALA 424 H -0.06 0.42 -0.50 -0.55 8.40 7.71 1ocbB1 ALA 424 HA -0.04 0.26 0.65 -0.75 4.34 4.45 1ocbB1 ALA 424 HB3 -0.11 0.02 -0.09 -0.04 1.41 1.19 1ocbB1 LEU 425 H 0.11 0.59 0.16 -0.55 8.37 8.69 1ocbB1 LEU 425 HA 0.08 0.06 0.47 -0.75 4.35 4.19 1ocbB1 LEU 425 HB2 0.09 0.05 0.00 -0.04 1.64 1.73 1ocbB1 LEU 425 HB3 0.24 -0.09 0.01 -0.04 1.64 1.76 1ocbB1 LEU 425 HG 0.18 0.05 -0.16 -0.04 1.64 1.67 1ocbB1 LEU 425 HD13 -0.03 0.00 -0.01 -0.04 0.93 0.86 1ocbB1 LEU 425 HD23 -0.35 -0.03 -0.22 -0.04 0.89 0.25 1ocbB1 LYS 426 H 0.12 0.23 0.18 -0.55 8.42 8.40 1ocbB1 LYS 426 HA 0.07 0.03 0.61 -0.75 4.32 4.28 1ocbB1 LYS 426 HB2 0.03 0.01 -0.02 -0.04 1.87 1.85 1ocbB1 LYS 426 HB3 0.01 -0.11 0.06 -0.04 1.79 1.71 1ocbB1 LYS 426 HG2 0.02 0.03 -0.15 -0.04 1.46 1.32 1ocbB1 LYS 426 HG3 0.03 0.27 -0.49 -0.04 1.46 1.23 1ocbB1 LYS 426 HD2 0.01 -0.09 -0.04 -0.04 1.69 1.53 1ocbB1 LYS 426 HD3 0.01 -0.08 0.02 -0.04 1.68 1.59 1ocbB1 LYS 426 HE2 -0.00 -0.01 -0.08 -0.04 2.99 2.86 1ocbB1 LYS 426 HE3 -0.01 -0.01 -0.17 -0.04 2.99 2.76 1ocbB1 PRO 427 HA -0.05 0.05 0.41 -0.51 4.44 4.34 1ocbB1 PRO 427 HB2 -0.08 0.01 -0.10 -0.04 2.28 2.07 1ocbB1 PRO 427 HB3 -0.03 0.03 0.07 -0.04 2.02 2.05 1ocbB1 PRO 427 HG2 -0.01 -0.00 0.09 -0.04 2.03 2.07 1ocbB1 PRO 427 HG3 -0.00 0.03 0.07 -0.04 2.03 2.09 1ocbB1 PRO 427 HD2 0.05 0.13 0.49 -0.04 3.68 4.31 1ocbB1 PRO 427 HD3 0.02 0.08 0.11 -0.04 3.65 3.82 1ocbB1 ALA 428 H -0.17 0.07 0.22 -0.55 8.40 7.97 1ocbB1 ALA 428 HA -1.32 0.17 0.82 -0.75 4.34 3.25 1ocbB1 ALA 428 HB3 -0.30 0.06 0.11 -0.04 1.41 1.24 1ocbB1 PRO 429 HA -0.11 0.06 0.55 -0.51 4.44 4.43 1ocbB1 PRO 429 HB2 -0.05 -0.03 0.07 -0.04 2.28 2.24 1ocbB1 PRO 429 HB3 -0.09 0.04 0.05 -0.04 2.02 1.98 1ocbB1 PRO 429 HG2 -0.11 0.08 -0.28 -0.04 2.03 1.68 1ocbB1 PRO 429 HG3 -0.09 0.32 -0.13 -0.04 2.03 2.09 1ocbB1 PRO 429 HD2 -0.82 0.05 0.11 -0.04 3.68 2.98 1ocbB1 PRO 429 HD3 -0.71 0.17 0.17 -0.04 3.65 3.23 1ocbB1 GLU 430 H -0.03 0.10 0.08 -0.55 8.60 8.21 1ocbB1 GLU 430 HA -0.01 -0.05 0.40 -0.75 4.29 3.88 1ocbB1 GLU 430 HB2 0.00 -0.03 0.06 -0.04 2.09 2.09 1ocbB1 GLU 430 HB3 0.01 0.19 -0.02 -0.04 1.99 2.13 1ocbB1 GLU 430 HG2 -0.00 -0.07 0.08 -0.04 2.34 2.31 1ocbB1 GLU 430 HG3 0.01 0.05 0.04 -0.04 2.34 2.39 1ocbB1 ALA 431 H 0.01 0.11 0.09 -0.55 8.40 8.06 1ocbB1 ALA 431 HA -0.01 -0.07 -0.08 -0.75 4.34 3.43 1ocbB1 ALA 431 HB3 0.02 0.05 -0.16 -0.04 1.41 1.28 1ocbB1 GLY 432 H -0.04 0.60 0.09 -0.55 8.43 8.53 1ocbB1 GLY 432 HA2 -0.06 0.02 0.29 -0.51 4.01 3.75 1ocbB1 GLY 432 HA3 -0.02 0.06 0.44 -0.51 4.01 3.98 1ocbB1 GLN 433 H 0.02 0.57 -0.43 -0.55 8.47 8.09 1ocbB1 GLN 433 HA 0.11 0.09 0.61 -0.75 4.36 4.42 1ocbB1 GLN 433 HB2 0.02 0.03 -0.05 -0.04 2.15 2.11 1ocbB1 GLN 433 HB3 0.08 -0.02 0.08 -0.04 2.02 2.12 1ocbB1 GLN 433 HG2 0.03 0.11 -0.14 -0.04 2.40 2.35 1ocbB1 GLN 433 HG3 0.02 -0.12 0.01 -0.04 2.39 2.26 1ocbB1 GLN 433 HE21 0.04 -0.02 -0.06 -0.04 6.97 6.89 1ocbB1 GLN 433 HE22 0.03 0.06 -0.13 -0.04 7.69 7.61 1ocbB1 TRP 434 H 0.30 0.10 0.15 -0.55 7.97 7.97 1ocbB1 TRP 434 HA 0.06 0.18 0.35 -0.75 4.62 4.46 1ocbB1 TRP 434 HB2 -0.01 0.01 0.09 -0.04 3.23 3.29 1ocbB1 TRP 434 HB3 0.01 -0.02 0.08 -0.04 3.23 3.26 1ocbB1 TRP 434 HD1 -0.00 -0.02 -0.20 -0.04 7.22 6.95 1ocbB1 TRP 434 HE1 -0.17 0.00 -0.12 -0.04 10.20 9.87 1ocbB1 TRP 434 HE3 -0.00 -0.01 -0.23 -0.04 7.59 7.31 1ocbB1 TRP 434 HZ2 -1.71 0.01 -0.05 -0.04 7.44 5.65 1ocbB1 TRP 434 HZ3 0.01 0.04 -0.19 -0.04 7.13 6.94 1ocbB1 TRP 434 HH2 -0.46 0.14 -0.03 -0.04 7.19 6.80 1ocbB1 PHE 435 H -0.73 0.71 0.23 -0.55 8.34 7.99 1ocbB1 PHE 435 HA -0.12 0.12 0.83 -0.75 4.62 4.69 1ocbB1 PHE 435 HB2 -0.16 0.06 -0.05 -0.04 3.15 2.96 1ocbB1 PHE 435 HB3 -0.25 0.03 0.14 -0.04 3.06 2.94 1ocbB1 PHE 435 HD2 -0.12 -0.08 -0.02 -0.04 7.28 7.03 1ocbB1 PHE 435 HE2 -0.02 0.10 -0.09 -0.04 7.38 7.33 1ocbB1 PHE 435 HZ 0.03 0.02 -0.63 -0.04 7.32 6.70 1ocbB1 ASN 436 H 0.16 0.28 0.04 -0.55 8.53 8.46 1ocbB1 ASN 436 HA -0.05 0.06 0.23 -0.75 4.76 4.25 1ocbB1 ASN 436 HB2 0.35 0.06 0.05 -0.04 2.88 3.30 1ocbB1 ASN 436 HB3 0.19 0.03 0.04 -0.04 2.79 3.02 1ocbB1 ASN 436 HD21 0.21 0.08 -0.07 -0.04 7.03 7.22 1ocbB1 ASN 436 HD22 0.17 0.01 -0.09 -0.04 7.74 7.79 1ocbB1 GLU 437 H 0.16 0.15 -0.10 -0.55 8.60 8.26 1ocbB1 GLU 437 HA -0.01 0.11 0.53 -0.75 4.29 4.17 1ocbB1 GLU 437 HB2 0.11 0.03 -0.03 -0.04 2.09 2.16 1ocbB1 GLU 437 HB3 -0.05 0.04 -0.03 -0.04 1.99 1.92 1ocbB1 GLU 437 HG2 0.11 -0.06 0.03 -0.04 2.34 2.37 1ocbB1 GLU 437 HG3 0.10 0.08 0.01 -0.04 2.34 2.49 1ocbB1 TYR 438 H -0.73 0.15 -0.36 -0.55 8.29 6.80 1ocbB1 TYR 438 HA -0.49 0.09 0.55 -0.75 4.56 3.96 1ocbB1 TYR 438 HB2 -1.95 -0.02 0.03 -0.04 3.06 1.07 1ocbB1 TYR 438 HB3 -0.67 0.09 0.06 -0.04 2.98 2.42 1ocbB1 TYR 438 HD2 -0.37 -0.03 -0.17 -0.04 7.15 6.54 1ocbB1 TYR 438 HE2 -0.15 0.12 -0.37 -0.04 6.85 6.41 1ocbB1 PHE 439 H -0.14 0.47 -0.03 -0.55 8.34 8.09 1ocbB1 PHE 439 HA -0.15 0.03 0.27 -0.75 4.62 4.02 1ocbB1 PHE 439 HB2 -0.48 -0.04 0.10 -0.04 3.15 2.68 1ocbB1 PHE 439 HB3 -0.02 0.14 0.16 -0.04 3.06 3.29 1ocbB1 PHE 439 HD2 0.31 0.07 -0.07 -0.04 7.28 7.54 1ocbB1 PHE 439 HE2 0.30 0.04 -0.05 -0.04 7.38 7.62 1ocbB1 PHE 439 HZ 0.08 0.07 0.02 -0.04 7.32 7.45 1ocbB1 ILE 440 H -0.00 0.48 -0.23 -0.55 8.25 7.94 1ocbB1 ILE 440 HA -0.15 0.02 0.42 -0.75 4.18 3.71 1ocbB1 ILE 440 HB -0.04 0.09 0.14 -0.04 1.89 2.04 1ocbB1 ILE 440 HG12 0.10 -0.05 -0.01 -0.04 1.49 1.49 1ocbB1 ILE 440 HG13 0.23 0.05 0.02 -0.04 1.21 1.48 1ocbB1 ILE 440 HG23 -0.04 -0.01 -0.10 -0.04 0.93 0.74 1ocbB1 ILE 440 HD13 0.09 -0.01 -0.07 -0.04 0.88 0.85 1ocbB1 GLN 441 H -0.29 0.44 -0.17 -0.55 8.47 7.91 1ocbB1 GLN 441 HA -0.22 0.00 0.57 -0.75 4.36 3.95 1ocbB1 GLN 441 HB2 -0.35 -0.00 0.16 -0.04 2.15 1.91 1ocbB1 GLN 441 HB3 -0.68 0.12 0.18 -0.04 2.02 1.59 1ocbB1 GLN 441 HG2 -0.39 0.26 -0.19 -0.04 2.40 2.03 1ocbB1 GLN 441 HG3 -0.27 -0.07 0.06 -0.04 2.39 2.08 1ocbB1 GLN 441 HE21 -0.43 0.41 0.08 -0.04 6.97 6.98 1ocbB1 GLN 441 HE22 -0.53 0.17 -0.05 -0.04 7.69 7.24 1ocbB1 LEU 442 H -0.51 0.55 -0.22 -0.55 8.37 7.64 1ocbB1 LEU 442 HA -0.46 0.14 0.40 -0.75 4.35 3.67 1ocbB1 LEU 442 HB2 -0.93 0.15 0.07 -0.04 1.64 0.89 1ocbB1 LEU 442 HB3 -2.00 -0.09 -0.06 -0.04 1.64 -0.55 1ocbB1 LEU 442 HG -0.65 0.14 -0.08 -0.04 1.64 1.01 1ocbB1 LEU 442 HD13 -0.31 -0.02 -0.19 -0.04 0.93 0.37 1ocbB1 LEU 442 HD23 -0.34 0.03 -0.36 -0.04 0.89 0.18 1ocbB1 LEU 443 H -0.30 0.49 -0.15 -0.55 8.37 7.86 1ocbB1 LEU 443 HA 0.28 0.04 0.55 -0.75 4.35 4.47 1ocbB1 LEU 443 HB2 -0.19 0.08 0.21 -0.04 1.64 1.71 1ocbB1 LEU 443 HB3 -0.03 -0.06 -0.03 -0.04 1.64 1.48 1ocbB1 LEU 443 HG -0.62 0.06 -0.01 -0.04 1.64 1.03 1ocbB1 LEU 443 HD13 -0.12 -0.03 -0.03 -0.04 0.93 0.70 1ocbB1 LEU 443 HD23 -0.11 -0.01 -0.10 -0.04 0.89 0.62 1ocbB1 ARG 444 H -0.10 0.62 -0.07 -0.55 8.46 8.35 1ocbB1 ARG 444 HA -0.00 -0.04 0.36 -0.75 4.34 3.90 1ocbB1 ARG 444 HB2 -0.09 0.13 0.16 -0.04 1.90 2.06 1ocbB1 ARG 444 HB3 -0.05 -0.05 0.02 -0.04 1.80 1.68 1ocbB1 ARG 444 HG2 -0.03 -0.10 0.04 -0.04 1.67 1.55 1ocbB1 ARG 444 HG3 -0.06 0.18 0.09 -0.04 1.67 1.83 1ocbB1 ARG 444 HD2 -0.07 0.02 -0.02 -0.04 3.22 3.10 1ocbB1 ARG 444 HD3 -0.04 -0.03 0.00 -0.04 3.22 3.11 1ocbB1 ASN 445 H -0.09 0.37 -0.38 -0.55 8.53 7.88 1ocbB1 ASN 445 HA -0.02 0.12 0.61 -0.75 4.76 4.71 1ocbB1 ASN 445 HB2 -0.14 0.22 0.00 -0.04 2.88 2.92 1ocbB1 ASN 445 HB3 -0.07 -0.11 -0.19 -0.04 2.79 2.38 1ocbB1 ASN 445 HD21 -0.13 -0.18 -0.09 -0.04 7.03 6.59 1ocbB1 ASN 445 HD22 -0.18 0.36 -0.16 -0.04 7.74 7.72 1ocbB1 ALA 446 H 0.10 0.28 -0.42 -0.55 8.40 7.81 1ocbB1 ALA 446 HA 0.20 0.05 0.25 -0.75 4.34 4.08 1ocbB1 ALA 446 HB3 0.38 -0.01 0.08 -0.04 1.41 1.82 1ocbB1 ASN 447 H 0.13 0.70 0.11 -0.55 8.53 8.92 1ocbB1 ASN 447 HA 0.02 -0.06 0.49 -0.75 4.76 4.46 1ocbB1 ASN 447 HB2 0.03 0.09 -0.20 -0.04 2.88 2.76 1ocbB1 ASN 447 HB3 0.04 0.02 0.23 -0.04 2.79 3.04 1ocbB1 ASN 447 HD21 0.02 -0.12 0.03 -0.04 7.03 6.91 1ocbB1 ASN 447 HD22 0.02 0.20 0.09 -0.04 7.74 8.01 1ocbB1 PRO 448 HA -0.02 0.07 0.31 -0.51 4.44 4.29 1ocbB1 PRO 448 HB2 -0.11 0.14 -0.02 -0.04 2.28 2.25 1ocbB1 PRO 448 HB3 -0.04 -0.04 0.09 -0.04 2.02 1.99 1ocbB1 PRO 448 HG2 -0.11 0.05 0.01 -0.04 2.03 1.94 1ocbB1 PRO 448 HG3 -0.04 -0.03 0.08 -0.04 2.03 2.00 1ocbB1 PRO 448 HD2 0.04 0.18 -0.10 -0.04 3.68 3.76 1ocbB1 PRO 448 HD3 0.02 0.02 0.29 -0.04 3.65 3.94 1ocbB1 PRO 449 HA 0.02 0.14 0.36 -0.51 4.44 4.46 1ocbB1 PRO 449 HB2 0.02 -0.09 -0.00 -0.04 2.28 2.17 1ocbB1 PRO 449 HB3 0.03 0.17 0.10 -0.04 2.02 2.27 1ocbB1 PRO 449 HG2 -0.02 -0.02 0.03 -0.04 2.03 1.98 1ocbB1 PRO 449 HG3 -0.00 0.03 0.07 -0.04 2.03 2.08 1ocbB1 PRO 449 HD2 -0.04 0.04 0.18 -0.04 3.68 3.83 1ocbB1 PRO 449 HD3 -0.01 0.17 0.17 -0.04 3.65 3.94 1ocbB1 PHE 450 H 0.21 0.16 0.05 -0.55 8.34 8.21 1ocbB1 PHE 450 HA 0.03 0.24 0.59 -0.75 4.62 4.73 1ocbB1 PHE 450 HB2 0.05 -0.00 0.11 -0.04 3.15 3.26 1ocbB1 PHE 450 HB3 0.03 -0.01 0.13 -0.04 3.06 3.16 1ocbB1 PHE 450 HD2 0.06 -0.02 -0.04 -0.04 7.28 7.25 1ocbB1 PHE 450 HE2 0.05 0.01 -0.13 -0.04 7.38 7.27 1ocbB1 PHE 450 HZ 0.04 -0.00 -0.06 -0.04 7.32 7.25