============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 39 rings ring int. center anis. iso. HIS 18 0.900 15.053 14.829 11.643 -99.200 -91.000 PHE 25 1.000 15.327 21.355 20.346 -99.200 -91.000 TRP 35 1.040 22.546 9.948 21.730 -99.200 -91.000 TRP6 35 1.020 23.764 9.073 19.924 -99.200 -91.000 HIS 42 0.900 26.939 -3.436 22.081 -99.200 -91.000 TYR 43 0.840 21.305 1.900 14.522 -99.200 -91.000 HIS 56 0.900 26.483 11.147 0.147 -99.200 -91.000 TYR 71 0.840 56.330 7.320 -8.387 -99.200 -91.000 PHE 72 1.000 53.381 2.586 -8.809 -99.200 -91.000 PHE 84 1.000 40.910 8.803 9.783 -99.200 -91.000 TYR 88 0.840 34.456 11.391 0.295 -99.200 -91.000 TRP 96 1.040 49.182 -6.333 -10.090 -99.200 -91.000 TRP6 96 1.020 51.466 -6.063 -9.598 -99.200 -91.000 TYR 105 0.840 40.857 -4.448 -8.736 -99.200 -91.000 TYR 124 0.840 46.846 6.080 -17.859 -99.200 -91.000 TYR 135 0.840 33.279 2.514 -16.350 -99.200 -91.000 HIS 137 0.900 29.327 6.563 -15.230 -99.200 -91.000 TRP 145 1.040 47.377 10.167 -18.303 -99.200 -91.000 TRP6 145 1.020 45.240 10.900 -18.953 -99.200 -91.000 PHE 152 1.000 37.847 10.541 -20.675 -99.200 -91.000 PHE 161 1.000 61.529 18.288 -21.373 -99.200 -91.000 TYR 165 0.840 67.403 21.546 -19.222 -99.200 -91.000 TYR 170 0.840 74.296 17.589 -9.139 -99.200 -91.000 HIS 176 0.900 80.351 13.315 -13.859 -99.200 -91.000 PHE 198 1.000 70.496 12.135 -19.314 -99.200 -91.000 TRP 213 1.040 78.304 3.925 -22.618 -99.200 -91.000 TRP6 213 1.020 79.790 5.722 -22.419 -99.200 -91.000 PHE 219 1.000 59.812 3.622 -13.414 -99.200 -91.000 TYR 225 0.840 73.202 -7.193 -9.880 -99.200 -91.000 HIS 236 0.900 84.503 5.379 -23.941 -99.200 -91.000 PHE 242 1.000 68.161 10.548 -15.051 -99.200 -91.000 TYR 272 0.840 62.860 12.282 -11.626 -99.200 -91.000 TYR 280 0.840 68.476 6.731 6.586 -99.200 -91.000 PHE 281 1.000 68.312 3.663 -2.182 -99.200 -91.000 HIS 289 0.900 60.705 15.436 -3.195 -99.200 -91.000 PHE 300 1.000 40.330 12.996 -0.615 -99.200 -91.000 HIS 320 0.900 56.674 23.006 -11.418 -99.200 -91.000 PHE 334 1.000 85.519 16.956 -20.167 -99.200 -91.000 TYR 337 0.840 90.155 21.437 -18.154 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1bdiA1 THR 3 HA 0.02 -0.02 0.20 -0.75 4.39 3.84 1bdiA1 THR 3 HB 0.08 0.04 0.08 -0.04 4.32 4.49 1bdiA1 THR 3 HG23 0.34 0.01 -0.03 -0.04 1.22 1.50 1bdiA1 ILE 4 H 0.02 0.27 0.13 -0.55 8.25 8.12 1bdiA1 ILE 4 HA -0.54 0.11 0.38 -0.75 4.18 3.37 1bdiA1 ILE 4 HB -0.01 0.05 0.14 -0.04 1.89 2.03 1bdiA1 ILE 4 HG12 -0.25 -0.08 0.09 -0.04 1.49 1.20 1bdiA1 ILE 4 HG13 -0.18 0.08 0.00 -0.04 1.21 1.07 1bdiA1 ILE 4 HG23 -0.05 -0.01 -0.10 -0.04 0.93 0.73 1bdiA1 ILE 4 HD13 -0.07 -0.00 -0.05 -0.04 0.88 0.71 1bdiA1 LYS 5 H -0.06 0.21 -0.21 -0.55 8.42 7.81 1bdiA1 LYS 5 HA -0.07 0.00 0.33 -0.75 4.32 3.83 1bdiA1 LYS 5 HB2 -0.03 0.04 0.06 -0.04 1.87 1.90 1bdiA1 LYS 5 HB3 -0.03 0.08 -0.15 -0.04 1.79 1.65 1bdiA1 LYS 5 HG2 -0.03 0.04 -0.01 -0.04 1.46 1.43 1bdiA1 LYS 5 HG3 -0.03 -0.07 0.04 -0.04 1.46 1.36 1bdiA1 LYS 5 HD2 -0.02 -0.02 0.01 -0.04 1.69 1.62 1bdiA1 LYS 5 HD3 -0.01 0.05 0.00 -0.04 1.68 1.68 1bdiA1 LYS 5 HE2 -0.01 0.01 -0.01 -0.04 2.99 2.94 1bdiA1 LYS 5 HE3 -0.02 -0.03 0.00 -0.04 2.99 2.90 1bdiA1 ASP 6 H -0.07 0.24 -0.52 -0.55 8.40 7.50 1bdiA1 ASP 6 HA -0.04 0.06 0.45 -0.75 4.63 4.35 1bdiA1 ASP 6 HB2 -0.04 0.16 0.03 -0.04 2.71 2.82 1bdiA1 ASP 6 HB3 -0.02 -0.01 0.03 -0.04 2.70 2.66 1bdiA1 VAL 7 H -0.20 0.41 -0.15 -0.55 8.24 7.76 1bdiA1 VAL 7 HA -0.12 0.06 0.44 -0.75 4.13 3.76 1bdiA1 VAL 7 HB -0.46 0.03 0.16 -0.04 2.12 1.82 1bdiA1 VAL 7 HG13 -0.26 -0.01 -0.10 -0.04 0.97 0.56 1bdiA1 VAL 7 HG23 -0.22 0.00 -0.14 -0.04 0.95 0.55 1bdiA1 ALA 8 H -0.15 0.57 -0.06 -0.55 8.40 8.22 1bdiA1 ALA 8 HA -0.11 -0.03 0.23 -0.75 4.34 3.69 1bdiA1 ALA 8 HB3 -0.08 0.09 -0.13 -0.04 1.41 1.25 1bdiA1 LYS 9 H -0.07 0.27 -0.71 -0.55 8.42 7.37 1bdiA1 LYS 9 HA -0.04 0.10 1.06 -0.75 4.32 4.69 1bdiA1 LYS 9 HB2 -0.03 -0.04 0.09 -0.04 1.87 1.84 1bdiA1 LYS 9 HB3 -0.04 0.09 0.06 -0.04 1.79 1.86 1bdiA1 LYS 9 HG2 -0.03 0.07 0.08 -0.04 1.46 1.54 1bdiA1 LYS 9 HG3 -0.02 -0.01 -0.10 -0.04 1.46 1.29 1bdiA1 LYS 9 HD2 -0.01 -0.02 -0.02 -0.04 1.69 1.60 1bdiA1 LYS 9 HD3 -0.02 -0.03 -0.01 -0.04 1.68 1.58 1bdiA1 LYS 9 HE2 -0.02 -0.05 -0.03 -0.04 2.99 2.85 1bdiA1 LYS 9 HE3 -0.03 0.17 -0.01 -0.04 2.99 3.08 1bdiA1 ARG 10 H -0.05 0.49 0.07 -0.55 8.46 8.42 1bdiA1 ARG 10 HA -0.02 0.01 0.40 -0.75 4.34 3.98 1bdiA1 ARG 10 HB2 -0.02 0.01 0.16 -0.04 1.90 2.00 1bdiA1 ARG 10 HB3 -0.04 0.07 0.18 -0.04 1.80 1.97 1bdiA1 ARG 10 HG2 -0.01 -0.03 -0.03 -0.04 1.67 1.56 1bdiA1 ARG 10 HG3 -0.01 0.00 0.04 -0.04 1.67 1.66 1bdiA1 ARG 10 HD2 -0.00 -0.02 0.04 -0.04 3.22 3.20 1bdiA1 ARG 10 HD3 0.00 0.01 0.02 -0.04 3.22 3.21 1bdiA1 ALA 11 H -0.05 0.34 -0.42 -0.55 8.40 7.71 1bdiA1 ALA 11 HA -0.03 0.08 0.42 -0.75 4.34 4.05 1bdiA1 ALA 11 HB3 -0.08 -0.03 -0.06 -0.04 1.41 1.20 1bdiA1 ASN 12 H -0.04 0.24 -0.27 -0.55 8.53 7.92 1bdiA1 ASN 12 HA -0.02 -0.01 0.35 -0.75 4.76 4.32 1bdiA1 ASN 12 HB2 -0.02 0.02 0.28 -0.04 2.88 3.13 1bdiA1 ASN 12 HB3 -0.02 -0.11 0.15 -0.04 2.79 2.77 1bdiA1 ASN 12 HD21 -0.01 0.03 -0.07 -0.04 7.03 6.93 1bdiA1 ASN 12 HD22 -0.02 0.00 0.01 -0.04 7.74 7.69 1bdiA1 VAL 13 H -0.05 0.72 0.07 -0.55 8.24 8.44 1bdiA1 VAL 13 HA -0.03 0.16 0.84 -0.75 4.13 4.35 1bdiA1 VAL 13 HB -0.04 -0.15 0.10 -0.04 2.12 1.99 1bdiA1 VAL 13 HG13 -0.04 0.05 -0.43 -0.04 0.97 0.51 1bdiA1 VAL 13 HG23 -0.07 0.10 -0.24 -0.04 0.95 0.70 1bdiA1 SER 14 H -0.02 0.11 0.13 -0.55 8.46 8.13 1bdiA1 SER 14 HA -0.03 0.19 0.46 -0.75 4.49 4.36 1bdiA1 SER 14 HB2 -0.01 -0.14 0.15 -0.04 3.95 3.91 1bdiA1 SER 14 HB3 -0.01 0.16 0.13 -0.04 3.93 4.18 1bdiA1 THR 15 H -0.03 0.23 0.18 -0.55 8.28 8.10 1bdiA1 THR 15 HA -0.08 0.15 0.43 -0.75 4.39 4.13 1bdiA1 THR 15 HB -0.06 0.03 -0.05 -0.04 4.32 4.19 1bdiA1 THR 15 HG23 -0.06 0.04 -0.03 -0.04 1.22 1.14 1bdiA1 THR 16 H -0.02 0.02 -0.14 -0.55 8.28 7.59 1bdiA1 THR 16 HA -0.00 0.13 0.29 -0.75 4.39 4.05 1bdiA1 THR 16 HB 0.04 -0.05 -0.00 -0.04 4.32 4.26 1bdiA1 THR 16 HG23 0.11 0.04 -0.05 -0.04 1.22 1.28 1bdiA1 THR 17 H -0.00 -0.02 -0.56 -0.55 8.28 7.16 1bdiA1 THR 17 HA 0.05 0.07 0.23 -0.75 4.39 3.99 1bdiA1 THR 17 HB -0.04 0.21 0.07 -0.04 4.32 4.52 1bdiA1 THR 17 HG23 -0.07 0.02 -0.28 -0.04 1.22 0.86 1bdiA1 VAL 18 H -0.08 0.42 -0.16 -0.55 8.24 7.87 1bdiA1 VAL 18 HA -0.19 -0.02 0.18 -0.75 4.13 3.36 1bdiA1 VAL 18 HB -0.14 0.07 0.15 -0.04 2.12 2.17 1bdiA1 VAL 18 HG13 -0.27 -0.00 -0.09 -0.04 0.97 0.57 1bdiA1 VAL 18 HG23 -0.15 0.04 -0.04 -0.04 0.95 0.76 1bdiA1 SER 19 H -0.08 0.70 -0.43 -0.55 8.46 8.10 1bdiA1 SER 19 HA -0.08 -0.02 0.27 -0.75 4.49 3.90 1bdiA1 SER 19 HB2 -0.09 -0.08 0.04 -0.04 3.95 3.78 1bdiA1 SER 19 HB3 -0.11 0.10 0.15 -0.04 3.93 4.02 1bdiA1 HIS 20 H -0.08 0.49 0.08 -0.55 8.41 8.34 1bdiA1 HIS 20 HA -0.02 -0.07 0.25 -0.75 4.63 4.04 1bdiA1 HIS 20 HB2 -0.04 0.17 0.17 -0.04 3.26 3.53 1bdiA1 HIS 20 HB3 -0.03 -0.03 -0.08 -0.04 3.20 3.02 1bdiA1 HIS 20 HD2 -0.02 0.02 -0.11 -0.04 6.97 6.81 1bdiA1 HIS 20 HE1 0.01 0.10 -0.12 -0.04 7.75 7.70 1bdiA1 VAL 21 H -0.03 0.41 -0.31 -0.55 8.24 7.76 1bdiA1 VAL 21 HA 0.00 -0.01 0.43 -0.75 4.13 3.80 1bdiA1 VAL 21 HB -0.10 -0.09 0.05 -0.04 2.12 1.93 1bdiA1 VAL 21 HG13 -0.15 0.07 -0.14 -0.04 0.97 0.71 1bdiA1 VAL 21 HG23 -0.46 0.02 -0.14 -0.04 0.95 0.33 1bdiA1 ILE 22 H -0.15 0.59 0.10 -0.55 8.25 8.25 1bdiA1 ILE 22 HA -0.03 -0.02 0.43 -0.75 4.18 3.80 1bdiA1 ILE 22 HB -0.09 0.29 0.28 -0.04 1.89 2.33 1bdiA1 ILE 22 HG12 -0.29 -0.03 0.07 -0.04 1.49 1.19 1bdiA1 ILE 22 HG13 -0.19 -0.03 0.02 -0.04 1.21 0.98 1bdiA1 ILE 22 HG23 0.03 -0.03 -0.17 -0.04 0.93 0.72 1bdiA1 ILE 22 HD13 0.16 -0.02 0.01 -0.04 0.88 0.98 1bdiA1 ASN 23 H 0.01 0.30 -0.51 -0.55 8.53 7.78 1bdiA1 ASN 23 HA 0.06 0.32 1.21 -0.75 4.76 5.59 1bdiA1 ASN 23 HB2 -0.00 -0.06 -0.05 -0.04 2.88 2.73 1bdiA1 ASN 23 HB3 0.02 0.01 0.07 -0.04 2.79 2.85 1bdiA1 ASN 23 HD21 -0.01 -0.08 -0.11 -0.04 7.03 6.79 1bdiA1 ASN 23 HD22 0.00 0.04 -0.08 -0.04 7.74 7.66 1bdiA1 LYS 24 H 0.07 0.32 -0.14 -0.55 8.42 8.12 1bdiA1 LYS 24 HA 0.07 -0.02 0.41 -0.75 4.32 4.02 1bdiA1 LYS 24 HB2 0.06 0.04 0.18 -0.04 1.87 2.10 1bdiA1 LYS 24 HB3 0.06 -0.09 0.13 -0.04 1.79 1.85 1bdiA1 LYS 24 HG2 0.11 0.14 -0.01 -0.04 1.46 1.66 1bdiA1 LYS 24 HG3 0.08 0.01 -0.41 -0.04 1.46 1.09 1bdiA1 LYS 24 HD2 0.05 0.00 -0.05 -0.04 1.69 1.65 1bdiA1 LYS 24 HD3 0.05 -0.07 0.00 -0.04 1.68 1.63 1bdiA1 LYS 24 HE2 0.08 0.05 -0.03 -0.04 2.99 3.04 1bdiA1 LYS 24 HE3 0.04 -0.06 -0.01 -0.04 2.99 2.92 1bdiA1 THR 25 H 0.14 0.29 -0.06 -0.55 8.28 8.10 1bdiA1 THR 25 HA 0.09 0.22 0.91 -0.75 4.39 4.85 1bdiA1 THR 25 HB 0.04 0.18 -0.06 -0.04 4.32 4.43 1bdiA1 THR 25 HG23 0.12 0.00 -0.08 -0.04 1.22 1.23 1bdiA1 ARG 26 H 0.13 0.30 -0.06 -0.55 8.46 8.27 1bdiA1 ARG 26 HA 0.06 0.07 0.35 -0.75 4.34 4.06 1bdiA1 ARG 26 HB2 -0.06 0.00 0.19 -0.04 1.90 1.99 1bdiA1 ARG 26 HB3 -0.11 0.07 -0.40 -0.04 1.80 1.31 1bdiA1 ARG 26 HG2 -0.41 -0.05 -0.26 -0.04 1.67 0.91 1bdiA1 ARG 26 HG3 -0.16 0.03 -0.05 -0.04 1.67 1.44 1bdiA1 ARG 26 HD2 -0.34 0.01 -0.03 -0.04 3.22 2.82 1bdiA1 ARG 26 HD3 -2.13 -0.00 -0.10 -0.04 3.22 0.94 1bdiA1 PHE 27 H 0.15 0.12 0.08 -0.55 8.34 8.14 1bdiA1 PHE 27 HA 0.00 0.12 0.54 -0.75 4.62 4.53 1bdiA1 PHE 27 HB2 -0.01 0.04 0.06 -0.04 3.15 3.21 1bdiA1 PHE 27 HB3 -0.02 -0.01 0.08 -0.04 3.06 3.06 1bdiA1 PHE 27 HD2 -0.01 0.01 -0.24 -0.04 7.28 7.00 1bdiA1 PHE 27 HE2 0.00 -0.04 -0.12 -0.04 7.38 7.17 1bdiA1 PHE 27 HZ 0.01 -0.08 -0.07 -0.04 7.32 7.13 1bdiA1 VAL 28 H -0.92 0.28 0.16 -0.55 8.24 7.22 1bdiA1 VAL 28 HA -0.13 0.17 0.92 -0.75 4.13 4.33 1bdiA1 VAL 28 HB -0.20 0.01 -0.01 -0.04 2.12 1.88 1bdiA1 VAL 28 HG13 -0.09 0.04 -0.11 -0.04 0.97 0.76 1bdiA1 VAL 28 HG23 -0.08 0.05 -0.30 -0.04 0.95 0.58 1bdiA1 ALA 29 H -0.03 0.16 0.10 -0.55 8.40 8.09 1bdiA1 ALA 29 HA 0.05 0.07 0.41 -0.75 4.34 4.12 1bdiA1 ALA 29 HB3 0.06 0.02 0.13 -0.04 1.41 1.58 1bdiA1 GLU 30 H -0.00 0.17 0.22 -0.55 8.60 8.45 1bdiA1 GLU 30 HA -0.03 0.15 0.42 -0.75 4.29 4.07 1bdiA1 GLU 30 HB2 0.03 -0.02 0.21 -0.04 2.09 2.27 1bdiA1 GLU 30 HB3 0.02 0.04 -0.03 -0.04 1.99 1.98 1bdiA1 GLU 30 HG2 0.01 0.03 0.07 -0.04 2.34 2.41 1bdiA1 GLU 30 HG3 0.02 0.03 0.08 -0.04 2.34 2.43 1bdiA1 GLU 31 H 0.02 0.08 -0.08 -0.55 8.60 8.08 1bdiA1 GLU 31 HA 0.02 0.10 0.35 -0.75 4.29 4.00 1bdiA1 GLU 31 HB2 0.02 -0.11 0.08 -0.04 2.09 2.04 1bdiA1 GLU 31 HB3 0.01 0.10 -0.01 -0.04 1.99 2.05 1bdiA1 GLU 31 HG2 0.02 0.00 0.07 -0.04 2.34 2.39 1bdiA1 GLU 31 HG3 0.02 0.02 0.04 -0.04 2.34 2.38 1bdiA1 THR 32 H -0.00 0.00 -0.34 -0.55 8.28 7.38 1bdiA1 THR 32 HA -0.02 0.09 0.32 -0.75 4.39 4.03 1bdiA1 THR 32 HB -0.04 0.16 0.09 -0.04 4.32 4.49 1bdiA1 THR 32 HG23 -0.05 0.01 -0.22 -0.04 1.22 0.92 1bdiA1 ARG 33 H -0.04 0.78 -0.08 -0.55 8.46 8.57 1bdiA1 ARG 33 HA -0.06 -0.04 0.31 -0.75 4.34 3.79 1bdiA1 ARG 33 HB2 -0.05 0.10 0.03 -0.04 1.90 1.94 1bdiA1 ARG 33 HB3 0.07 0.06 0.15 -0.04 1.80 2.04 1bdiA1 ARG 33 HG2 0.29 -0.01 -0.05 -0.04 1.67 1.86 1bdiA1 ARG 33 HG3 0.03 -0.03 0.02 -0.04 1.67 1.66 1bdiA1 ARG 33 HD2 0.08 -0.03 -0.00 -0.04 3.22 3.23 1bdiA1 ARG 33 HD3 0.10 0.04 0.01 -0.04 3.22 3.32 1bdiA1 ASN 34 H 0.07 0.76 -0.13 -0.55 8.53 8.69 1bdiA1 ASN 34 HA 0.33 -0.00 0.41 -0.75 4.76 4.74 1bdiA1 ASN 34 HB2 0.06 0.12 0.17 -0.04 2.88 3.19 1bdiA1 ASN 34 HB3 0.09 -0.05 -0.01 -0.04 2.79 2.78 1bdiA1 ASN 34 HD21 0.03 -0.07 -0.08 -0.04 7.03 6.88 1bdiA1 ASN 34 HD22 0.04 -0.01 -0.03 -0.04 7.74 7.69 1bdiA1 ALA 35 H 0.04 0.50 0.00 -0.55 8.40 8.39 1bdiA1 ALA 35 HA 0.03 -0.04 0.38 -0.75 4.34 3.96 1bdiA1 ALA 35 HB3 -0.01 0.08 0.14 -0.04 1.41 1.58 1bdiA1 VAL 36 H -0.08 0.50 -0.41 -0.55 8.24 7.69 1bdiA1 VAL 36 HA -0.17 -0.02 0.36 -0.75 4.13 3.55 1bdiA1 VAL 36 HB -0.50 0.27 0.16 -0.04 2.12 2.01 1bdiA1 VAL 36 HG13 -0.53 -0.03 -0.11 -0.04 0.97 0.26 1bdiA1 VAL 36 HG23 -0.17 0.07 -0.10 -0.04 0.95 0.71 1bdiA1 TRP 37 H -0.12 0.49 0.06 -0.55 7.97 7.85 1bdiA1 TRP 37 HA -0.00 -0.01 0.39 -0.75 4.62 4.25 1bdiA1 TRP 37 HB2 -0.01 0.17 0.25 -0.04 3.23 3.60 1bdiA1 TRP 37 HB3 -0.01 -0.05 0.00 -0.04 3.23 3.13 1bdiA1 TRP 37 HD1 -0.02 0.00 -0.11 -0.04 7.22 7.05 1bdiA1 TRP 37 HE1 -0.02 -0.02 -0.05 -0.04 10.20 10.07 1bdiA1 TRP 37 HE3 0.01 -0.06 0.05 -0.04 7.59 7.55 1bdiA1 TRP 37 HZ2 -0.00 0.10 -0.05 -0.04 7.44 7.45 1bdiA1 TRP 37 HZ3 0.03 0.02 -0.00 -0.04 7.13 7.14 1bdiA1 TRP 37 HH2 0.02 0.07 0.02 -0.04 7.19 7.25 1bdiA1 ALA 38 H 0.18 0.63 -0.19 -0.55 8.40 8.48 1bdiA1 ALA 38 HA 0.10 -0.04 0.31 -0.75 4.34 3.95 1bdiA1 ALA 38 HB3 0.05 0.11 0.08 -0.04 1.41 1.61 1bdiA1 ALA 39 H -0.00 0.48 -0.21 -0.55 8.40 8.13 1bdiA1 ALA 39 HA 0.01 -0.04 0.39 -0.75 4.34 3.94 1bdiA1 ALA 39 HB3 -0.07 0.01 0.14 -0.04 1.41 1.46 1bdiA1 ILE 40 H -0.04 0.74 0.08 -0.55 8.25 8.48 1bdiA1 ILE 40 HA 0.05 -0.10 0.29 -0.75 4.18 3.66 1bdiA1 ILE 40 HB 0.29 0.19 0.19 -0.04 1.89 2.52 1bdiA1 ILE 40 HG12 -0.21 -0.09 0.06 -0.04 1.49 1.21 1bdiA1 ILE 40 HG13 -0.48 -0.03 -0.23 -0.04 1.21 0.43 1bdiA1 ILE 40 HG23 0.33 -0.03 -0.07 -0.04 0.93 1.12 1bdiA1 ILE 40 HD13 -0.16 -0.01 -0.02 -0.04 0.88 0.64 1bdiA1 LYS 41 H 0.14 0.72 -0.35 -0.55 8.42 8.37 1bdiA1 LYS 41 HA 0.01 0.07 0.78 -0.75 4.32 4.42 1bdiA1 LYS 41 HB2 0.07 0.04 0.08 -0.04 1.87 2.02 1bdiA1 LYS 41 HB3 -0.02 -0.05 0.03 -0.04 1.79 1.71 1bdiA1 LYS 41 HG2 0.22 0.02 -0.05 -0.04 1.46 1.60 1bdiA1 LYS 41 HG3 0.04 -0.05 -0.02 -0.04 1.46 1.39 1bdiA1 LYS 41 HD2 0.10 0.07 -0.27 -0.04 1.69 1.55 1bdiA1 LYS 41 HD3 0.36 -0.06 -0.25 -0.04 1.68 1.69 1bdiA1 LYS 41 HE2 0.11 -0.03 -0.03 -0.04 2.99 3.00 1bdiA1 LYS 41 HE3 0.03 -0.03 -0.02 -0.04 2.99 2.94 1bdiA1 GLU 42 H 0.04 0.56 0.19 -0.55 8.60 8.85 1bdiA1 GLU 42 HA 0.04 0.01 0.49 -0.75 4.29 4.08 1bdiA1 GLU 42 HB2 0.05 -0.02 0.01 -0.04 2.09 2.09 1bdiA1 GLU 42 HB3 0.04 -0.07 0.14 -0.04 1.99 2.06 1bdiA1 GLU 42 HG2 0.04 0.27 0.29 -0.04 2.34 2.89 1bdiA1 GLU 42 HG3 0.03 -0.02 0.23 -0.04 2.34 2.54 1bdiA1 LEU 43 H 0.05 0.62 0.01 -0.55 8.37 8.51 1bdiA1 LEU 43 HA 0.09 -0.04 0.26 -0.75 4.35 3.89 1bdiA1 LEU 43 HB2 0.05 0.26 -0.12 -0.04 1.64 1.79 1bdiA1 LEU 43 HB3 0.09 -0.06 -0.19 -0.04 1.64 1.43 1bdiA1 LEU 43 HG 0.00 -0.02 -0.05 -0.04 1.64 1.53 1bdiA1 LEU 43 HD13 -0.01 -0.02 -0.18 -0.04 0.93 0.68 1bdiA1 LEU 43 HD23 0.04 -0.02 -0.03 -0.04 0.89 0.84 1bdiA1 HIS 44 H 0.07 0.19 -1.20 -0.55 8.41 6.93 1bdiA1 HIS 44 HA 0.08 0.03 0.37 -0.75 4.63 4.35 1bdiA1 HIS 44 HB2 0.05 0.08 -0.47 -0.04 3.26 2.88 1bdiA1 HIS 44 HB3 0.04 -0.12 0.33 -0.04 3.20 3.41 1bdiA1 HIS 44 HD2 0.03 -0.05 0.02 -0.04 6.97 6.92 1bdiA1 HIS 44 HE1 0.02 -0.08 0.04 -0.04 7.75 7.68 1bdiA1 TYR 45 H 0.19 0.77 0.15 -0.55 8.29 8.85 1bdiA1 TYR 45 HA 0.05 0.13 0.82 -0.75 4.56 4.81 1bdiA1 TYR 45 HB2 0.01 -0.02 -0.11 -0.04 3.06 2.90 1bdiA1 TYR 45 HB3 0.02 0.01 0.11 -0.04 2.98 3.08 1bdiA1 TYR 45 HD2 -0.01 0.05 -0.14 -0.04 7.15 7.01 1bdiA1 TYR 45 HE2 -0.03 -0.02 -0.12 -0.04 6.85 6.64 1bdiA1 SER 46 H -0.35 0.18 0.08 -0.55 8.46 7.83 1bdiA1 SER 46 HA -0.29 0.27 0.98 -0.75 4.49 4.69 1bdiA1 SER 46 HB2 -0.08 0.05 -0.07 -0.04 3.95 3.81 1bdiA1 SER 46 HB3 -0.13 -0.05 0.11 -0.04 3.93 3.83 1bdiA1 PRO 47 HA -0.33 -0.07 0.42 -0.51 4.44 3.95 1bdiA1 PRO 47 HB2 -0.06 0.04 0.02 -0.04 2.28 2.24 1bdiA1 PRO 47 HB3 0.03 0.02 0.02 -0.04 2.02 2.05 1bdiA1 PRO 47 HG2 0.02 0.10 0.06 -0.04 2.03 2.16 1bdiA1 PRO 47 HG3 0.12 0.01 0.01 -0.04 2.03 2.13 1bdiA1 PRO 47 HD2 -0.16 0.12 0.19 -0.04 3.68 3.78 1bdiA1 PRO 47 HD3 -0.36 0.33 0.03 -0.04 3.65 3.62 1bdiA1 SER 48 H -0.03 0.06 0.24 -0.55 8.46 8.18 1bdiA1 SER 48 HA -0.05 0.14 0.59 -0.75 4.49 4.42 1bdiA1 SER 48 HB2 -0.01 0.14 0.19 -0.04 3.95 4.23 1bdiA1 SER 48 HB3 0.01 -0.00 0.26 -0.04 3.93 4.15 1bdiA1 ALA 49 H -0.03 0.25 0.26 -0.55 8.40 8.33 1bdiA1 ALA 49 HA -0.03 0.13 0.44 -0.75 4.34 4.13 1bdiA1 ALA 49 HB3 -0.02 0.06 0.11 -0.04 1.41 1.52 1bdiA1 VAL 50 H -0.02 0.04 -0.10 -0.55 8.24 7.61 1bdiA1 VAL 50 HA -0.02 0.28 0.63 -0.75 4.13 4.27 1bdiA1 VAL 50 HB -0.00 0.12 0.06 -0.04 2.12 2.26 1bdiA1 VAL 50 HG13 -0.01 -0.01 0.06 -0.04 0.97 0.97 1bdiA1 VAL 50 HG23 -0.00 -0.00 -0.16 -0.04 0.95 0.75 1bdiA1 ALA 51 H -0.01 0.02 -0.21 -0.55 8.40 7.65 1bdiA1 ALA 51 HA -0.01 0.09 0.38 -0.75 4.34 4.04 1bdiA1 ALA 51 HB3 0.00 0.03 0.12 -0.04 1.41 1.52 1bdiA1 ARG 52 H -0.02 0.47 -0.15 -0.55 8.46 8.20 1bdiA1 ARG 52 HA -0.04 -0.03 0.28 -0.75 4.34 3.80 1bdiA1 ARG 52 HB2 -0.03 -0.06 0.06 -0.04 1.90 1.83 1bdiA1 ARG 52 HB3 -0.04 0.07 0.12 -0.04 1.80 1.91 1bdiA1 ARG 52 HG2 -0.11 0.13 -0.39 -0.04 1.67 1.27 1bdiA1 ARG 52 HG3 -0.08 -0.11 -0.01 -0.04 1.67 1.44 1bdiA1 ARG 52 HD2 -0.02 -0.02 -0.06 -0.04 3.22 3.07 1bdiA1 ARG 52 HD3 -0.03 0.07 -0.07 -0.04 3.22 3.14 1bdiA1 SER 53 H -0.05 0.44 -0.38 -0.55 8.46 7.92 1bdiA1 SER 53 HA -0.17 0.10 0.39 -0.75 4.49 4.06 1bdiA1 SER 53 HB2 -0.03 -0.03 0.21 -0.04 3.95 4.05 1bdiA1 SER 53 HB3 -0.04 -0.06 -0.08 -0.04 3.93 3.71 1bdiA1 LEU 54 H -0.04 0.56 -0.25 -0.55 8.37 8.10 1bdiA1 LEU 54 HA -0.02 0.01 0.37 -0.75 4.35 3.96 1bdiA1 LEU 54 HB2 -0.01 0.01 0.16 -0.04 1.64 1.75 1bdiA1 LEU 54 HB3 -0.02 0.13 0.19 -0.04 1.64 1.91 1bdiA1 LEU 54 HG -0.01 -0.00 -0.12 -0.04 1.64 1.47 1bdiA1 LEU 54 HD13 -0.00 -0.00 0.07 -0.04 0.93 0.95 1bdiA1 LEU 54 HD23 -0.00 -0.04 0.00 -0.04 0.89 0.81 1bdiA1 LYS 55 H -0.04 0.30 -0.23 -0.55 8.42 7.89 1bdiA1 LYS 55 HA -0.02 0.06 0.59 -0.75 4.32 4.20 1bdiA1 LYS 55 HB2 -0.03 0.01 0.13 -0.04 1.87 1.94 1bdiA1 LYS 55 HB3 -0.04 -0.01 0.10 -0.04 1.79 1.80 1bdiA1 LYS 55 HG2 -0.02 -0.04 -0.00 -0.04 1.46 1.36 1bdiA1 LYS 55 HG3 -0.02 -0.08 -0.01 -0.04 1.46 1.31 1bdiA1 LYS 55 HD2 -0.02 0.01 -0.08 -0.04 1.69 1.56 1bdiA1 LYS 55 HD3 -0.01 0.09 0.05 -0.04 1.68 1.77 1bdiA1 LYS 55 HE2 -0.01 0.01 0.00 -0.04 2.99 2.96 1bdiA1 LYS 55 HE3 -0.01 -0.05 -0.01 -0.04 2.99 2.88 1bdiA1 VAL 56 H -0.09 0.34 0.13 -0.55 8.24 8.06 1bdiA1 VAL 56 HA -0.03 -0.03 0.35 -0.75 4.13 3.66 1bdiA1 VAL 56 HB -0.13 -0.03 0.06 -0.04 2.12 1.98 1bdiA1 VAL 56 HG13 -0.07 -0.01 0.07 -0.04 0.97 0.91 1bdiA1 VAL 56 HG23 -0.54 0.05 -0.20 -0.04 0.95 0.21 1bdiA1 ASN 57 H -0.09 0.31 -0.67 -0.55 8.53 7.54 1bdiA1 ASN 57 HA -0.03 0.12 0.32 -0.75 4.76 4.41 1bdiA1 ASN 57 HB2 0.01 0.06 -0.04 -0.04 2.88 2.87 1bdiA1 ASN 57 HB3 0.05 0.05 0.07 -0.04 2.79 2.92 1bdiA1 ASN 57 HD21 0.05 -0.04 0.05 -0.04 7.03 7.05 1bdiA1 ASN 57 HD22 0.05 -0.02 0.08 -0.04 7.74 7.81 1bdiA1 HIS 58 H -0.16 0.32 0.00 -0.55 8.41 8.02 1bdiA1 HIS 58 HA 0.04 0.06 0.47 -0.75 4.63 4.45 1bdiA1 HIS 58 HB2 0.05 -0.15 0.18 -0.04 3.26 3.31 1bdiA1 HIS 58 HB3 0.03 0.41 0.20 -0.04 3.20 3.80 1bdiA1 HIS 58 HD2 0.02 0.25 -0.16 -0.04 6.97 7.04 1bdiA1 HIS 58 HE1 -0.03 -0.03 -0.09 -0.04 7.75 7.55 1bdiA1 THR 59 H 0.14 0.23 0.22 -0.55 8.28 8.32 1bdiA1 THR 59 HA 0.01 0.15 0.73 -0.75 4.39 4.53 1bdiA1 THR 59 HB 0.05 -0.05 0.02 -0.04 4.32 4.29 1bdiA1 THR 59 HG23 0.05 0.05 0.02 -0.04 1.22 1.30 1bdiA1 LYS 60 H 0.19 0.06 -0.01 -0.55 8.42 8.11 1bdiA1 LYS 60 HA -0.28 0.02 0.28 -0.75 4.32 3.59 1bdiA1 LYS 60 HB2 0.02 0.02 -0.30 -0.04 1.87 1.56 1bdiA1 LYS 60 HB3 -0.16 0.08 0.24 -0.04 1.79 1.91 1bdiA1 LYS 60 HG2 -0.31 0.03 -0.03 -0.04 1.46 1.11 1bdiA1 LYS 60 HG3 -1.17 -0.02 -0.04 -0.04 1.46 0.19 1bdiA1 LYS 60 HD2 -0.24 -0.03 -0.01 -0.04 1.69 1.37 1bdiA1 LYS 60 HD3 -0.03 0.02 -0.08 -0.04 1.68 1.55 1bdiA1 LYS 60 HE2 -0.12 -0.00 -0.02 -0.04 2.99 2.80 1bdiA1 LYS 60 HE3 -0.12 -0.01 -0.04 -0.04 2.99 2.79 1bdiA1 SER 61 H 0.22 0.19 0.09 -0.55 8.46 8.41 1bdiA1 SER 61 HA 0.21 -0.16 0.87 -0.75 4.49 4.65 1bdiA1 SER 61 HB2 0.08 0.01 0.03 -0.04 3.95 4.02 1bdiA1 SER 61 HB3 0.07 0.10 -0.41 -0.04 3.93 3.65 1bdiA1 ILE 62 H 0.18 0.84 0.36 -0.55 8.25 9.08 1bdiA1 ILE 62 HA 0.07 0.18 0.92 -0.75 4.18 4.60 1bdiA1 ILE 62 HB -0.01 0.03 0.01 -0.04 1.89 1.88 1bdiA1 ILE 62 HG12 0.23 0.02 -0.15 -0.04 1.49 1.55 1bdiA1 ILE 62 HG13 0.10 -0.06 -0.23 -0.04 1.21 0.98 1bdiA1 ILE 62 HG23 0.02 0.02 -0.25 -0.04 0.93 0.68 1bdiA1 ILE 62 HD13 0.05 -0.02 -0.25 -0.04 0.88 0.62 1bdiA1 GLY 63 H 0.00 0.41 0.27 -0.55 8.43 8.57 1bdiA1 GLY 63 HA2 0.00 0.19 1.15 -0.51 4.01 4.84 1bdiA1 GLY 63 HA3 -0.01 0.07 0.32 -0.51 4.01 3.88 1bdiA1 LEU 64 H -0.05 0.82 0.30 -0.55 8.37 8.90 1bdiA1 LEU 64 HA -0.09 0.23 0.93 -0.75 4.35 4.67 1bdiA1 LEU 64 HB2 -0.06 0.02 -0.03 -0.04 1.64 1.52 1bdiA1 LEU 64 HB3 -0.11 -0.12 0.19 -0.04 1.64 1.56 1bdiA1 LEU 64 HG -0.16 -0.13 -0.18 -0.04 1.64 1.13 1bdiA1 LEU 64 HD13 -0.12 0.02 -0.22 -0.04 0.93 0.58 1bdiA1 LEU 64 HD23 -0.10 -0.01 -0.11 -0.04 0.89 0.63 1bdiA1 LEU 65 H -0.12 0.87 0.21 -0.55 8.37 8.78 1bdiA1 LEU 65 HA -0.24 0.14 0.67 -0.75 4.35 4.17 1bdiA1 LEU 65 HB2 -0.10 0.09 0.02 -0.04 1.64 1.61 1bdiA1 LEU 65 HB3 -0.11 -0.07 0.29 -0.04 1.64 1.71 1bdiA1 LEU 65 HG -0.14 -0.09 -0.12 -0.04 1.64 1.25 1bdiA1 LEU 65 HD13 -0.13 0.02 -0.09 -0.04 0.93 0.69 1bdiA1 LEU 65 HD23 -0.05 -0.00 -0.07 -0.04 0.89 0.73 1bdiA1 ALA 66 H -0.30 0.79 0.17 -0.55 8.40 8.51 1bdiA1 ALA 66 HA -0.28 0.16 0.83 -0.75 4.34 4.29 1bdiA1 ALA 66 HB3 -0.36 -0.04 -0.03 -0.04 1.41 0.94 1bdiA1 THR 67 H -0.64 0.12 0.24 -0.55 8.28 7.45 1bdiA1 THR 67 HA -0.43 -0.02 0.86 -0.75 4.39 4.04 1bdiA1 THR 67 HB -0.74 -0.03 0.18 -0.04 4.32 3.69 1bdiA1 THR 67 HG23 -0.28 -0.03 -0.13 -0.04 1.22 0.74 1bdiA1 SER 68 H -0.96 0.26 0.21 -0.55 8.46 7.42 1bdiA1 SER 68 HA -0.93 0.13 0.48 -0.75 4.49 3.41 1bdiA1 SER 68 HB2 -2.21 0.13 0.17 -0.04 3.95 2.00 1bdiA1 SER 68 HB3 -1.00 0.00 -0.39 -0.04 3.93 2.51 1bdiA1 SER 69 H -0.17 0.17 0.13 -0.55 8.46 8.04 1bdiA1 SER 69 HA -0.10 0.28 1.17 -0.75 4.49 5.09 1bdiA1 SER 69 HB2 -0.05 0.08 0.03 -0.04 3.95 3.97 1bdiA1 SER 69 HB3 -0.14 0.02 -0.14 -0.04 3.93 3.62 1bdiA1 GLU 70 H 0.06 0.01 0.07 -0.55 8.60 8.19 1bdiA1 GLU 70 HA 0.06 0.20 0.47 -0.75 4.29 4.28 1bdiA1 GLU 70 HB2 0.12 0.04 0.10 -0.04 2.09 2.31 1bdiA1 GLU 70 HB3 0.15 -0.06 0.07 -0.04 1.99 2.11 1bdiA1 GLU 70 HG2 0.07 0.06 0.06 -0.04 2.34 2.48 1bdiA1 GLU 70 HG3 0.08 0.06 0.01 -0.04 2.34 2.45 1bdiA1 ALA 71 H 0.16 -0.00 -0.21 -0.55 8.40 7.80 1bdiA1 ALA 71 HA 0.09 0.02 0.36 -0.75 4.34 4.05 1bdiA1 ALA 71 HB3 0.18 0.01 0.02 -0.04 1.41 1.58 1bdiA1 ALA 72 H 0.06 0.13 0.19 -0.55 8.40 8.23 1bdiA1 ALA 72 HA 0.05 0.20 0.42 -0.75 4.34 4.26 1bdiA1 ALA 72 HB3 0.07 -0.02 0.13 -0.04 1.41 1.55 1bdiA1 TYR 73 H 0.02 0.03 -0.14 -0.55 8.29 7.65 1bdiA1 TYR 73 HA -0.12 0.06 0.35 -0.75 4.56 4.10 1bdiA1 TYR 73 HB2 -0.26 -0.04 0.15 -0.04 3.06 2.87 1bdiA1 TYR 73 HB3 -0.60 -0.10 0.14 -0.04 2.98 2.37 1bdiA1 TYR 73 HD2 -0.66 -0.04 0.04 -0.04 7.15 6.44 1bdiA1 TYR 73 HE2 -0.13 0.02 -0.00 -0.04 6.85 6.70 1bdiA1 PHE 74 H -0.29 0.00 -0.15 -0.55 8.34 7.35 1bdiA1 PHE 74 HA -0.23 -0.02 0.30 -0.75 4.62 3.92 1bdiA1 PHE 74 HB2 -0.06 0.12 0.03 -0.04 3.15 3.20 1bdiA1 PHE 74 HB3 -0.12 0.14 0.02 -0.04 3.06 3.06 1bdiA1 PHE 74 HD2 -0.12 -0.05 0.00 -0.04 7.28 7.07 1bdiA1 PHE 74 HE2 -0.05 0.02 0.00 -0.04 7.38 7.31 1bdiA1 PHE 74 HZ -0.10 0.02 -0.00 -0.04 7.32 7.20 1bdiA1 ALA 75 H 0.12 0.85 -0.20 -0.55 8.40 8.63 1bdiA1 ALA 75 HA 0.01 -0.00 0.44 -0.75 4.34 4.03 1bdiA1 ALA 75 HB3 0.04 0.07 0.00 -0.04 1.41 1.48 1bdiA1 GLU 76 H -0.03 0.59 -0.08 -0.55 8.60 8.54 1bdiA1 GLU 76 HA -0.03 0.05 0.44 -0.75 4.29 3.99 1bdiA1 GLU 76 HB2 -0.08 -0.01 0.12 -0.04 2.09 2.07 1bdiA1 GLU 76 HB3 -0.03 -0.04 0.09 -0.04 1.99 1.97 1bdiA1 GLU 76 HG2 0.00 -0.01 0.09 -0.04 2.34 2.38 1bdiA1 GLU 76 HG3 -0.02 0.27 0.13 -0.04 2.34 2.68 1bdiA1 ILE 77 H -0.15 0.42 0.01 -0.55 8.25 7.98 1bdiA1 ILE 77 HA -0.11 -0.02 0.31 -0.75 4.18 3.60 1bdiA1 ILE 77 HB -0.12 0.15 0.18 -0.04 1.89 2.06 1bdiA1 ILE 77 HG12 -0.26 0.03 0.03 -0.04 1.49 1.25 1bdiA1 ILE 77 HG13 -0.30 -0.09 0.06 -0.04 1.21 0.84 1bdiA1 ILE 77 HG23 -0.10 -0.01 -0.11 -0.04 0.93 0.67 1bdiA1 ILE 77 HD13 -0.86 0.03 -0.20 -0.04 0.88 -0.19 1bdiA1 ILE 78 H -0.06 0.63 -0.22 -0.55 8.25 8.05 1bdiA1 ILE 78 HA -0.07 -0.02 0.30 -0.75 4.18 3.64 1bdiA1 ILE 78 HB -0.05 0.17 0.16 -0.04 1.89 2.13 1bdiA1 ILE 78 HG12 -0.10 -0.02 -0.04 -0.04 1.49 1.29 1bdiA1 ILE 78 HG13 -0.10 -0.06 -0.06 -0.04 1.21 0.95 1bdiA1 ILE 78 HG23 -0.06 -0.01 -0.22 -0.04 0.93 0.61 1bdiA1 ILE 78 HD13 -0.12 -0.00 -0.10 -0.04 0.88 0.61 1bdiA1 GLU 79 H -0.04 0.58 0.07 -0.55 8.60 8.65 1bdiA1 GLU 79 HA -0.05 0.00 0.35 -0.75 4.29 3.84 1bdiA1 GLU 79 HB2 -0.03 0.11 0.20 -0.04 2.09 2.33 1bdiA1 GLU 79 HB3 -0.03 -0.00 -0.00 -0.04 1.99 1.91 1bdiA1 GLU 79 HG2 -0.04 -0.01 0.10 -0.04 2.34 2.35 1bdiA1 GLU 79 HG3 -0.03 -0.00 0.07 -0.04 2.34 2.34 1bdiA1 ALA 80 H -0.06 0.37 -0.73 -0.55 8.40 7.44 1bdiA1 ALA 80 HA -0.05 0.03 0.38 -0.75 4.34 3.95 1bdiA1 ALA 80 HB3 -0.05 0.02 0.13 -0.04 1.41 1.47 1bdiA1 VAL 81 H -0.07 0.47 0.14 -0.55 8.24 8.23 1bdiA1 VAL 81 HA -0.12 -0.01 0.29 -0.75 4.13 3.54 1bdiA1 VAL 81 HB -0.06 0.14 0.21 -0.04 2.12 2.37 1bdiA1 VAL 81 HG13 -0.03 -0.01 -0.22 -0.04 0.97 0.67 1bdiA1 VAL 81 HG23 -0.04 -0.00 0.04 -0.04 0.95 0.90 1bdiA1 GLU 82 H -0.07 0.70 -0.28 -0.55 8.60 8.40 1bdiA1 GLU 82 HA -0.06 -0.01 0.25 -0.75 4.29 3.71 1bdiA1 GLU 82 HB2 -0.04 -0.05 0.01 -0.04 2.09 1.97 1bdiA1 GLU 82 HB3 -0.06 0.04 -0.00 -0.04 1.99 1.93 1bdiA1 GLU 82 HG2 -0.06 -0.07 0.01 -0.04 2.34 2.18 1bdiA1 GLU 82 HG3 -0.06 0.16 -0.18 -0.04 2.34 2.22 1bdiA1 LYS 83 H -0.07 0.49 -0.15 -0.55 8.42 8.14 1bdiA1 LYS 83 HA 0.00 -0.02 0.40 -0.75 4.32 3.95 1bdiA1 LYS 83 HB2 -0.06 0.22 0.27 -0.04 1.87 2.26 1bdiA1 LYS 83 HB3 -0.02 -0.06 -0.01 -0.04 1.79 1.65 1bdiA1 LYS 83 HG2 -0.01 -0.04 0.07 -0.04 1.46 1.44 1bdiA1 LYS 83 HG3 -0.04 0.09 0.13 -0.04 1.46 1.60 1bdiA1 LYS 83 HD2 -0.03 -0.03 0.04 -0.04 1.69 1.63 1bdiA1 LYS 83 HD3 -0.01 -0.03 0.02 -0.04 1.68 1.61 1bdiA1 LYS 83 HE2 -0.02 0.01 0.01 -0.04 2.99 2.94 1bdiA1 LYS 83 HE3 -0.02 -0.04 -0.05 -0.04 2.99 2.84 1bdiA1 ASN 84 H -0.21 0.42 -0.23 -0.55 8.53 7.96 1bdiA1 ASN 84 HA -0.22 0.02 0.35 -0.75 4.76 4.16 1bdiA1 ASN 84 HB2 -0.68 0.10 0.05 -0.04 2.88 2.32 1bdiA1 ASN 84 HB3 -0.79 -0.02 -0.03 -0.04 2.79 1.91 1bdiA1 ASN 84 HD21 -0.07 -0.13 -0.12 -0.04 7.03 6.66 1bdiA1 ASN 84 HD22 -0.16 0.23 -0.26 -0.04 7.74 7.52 1bdiA1 CYS 85 H -0.38 0.46 -0.19 -0.55 8.50 7.84 1bdiA1 CYS 85 HA -0.18 -0.01 0.34 -0.75 4.58 3.97 1bdiA1 CYS 85 HB2 -0.02 0.06 0.07 -0.04 2.97 3.04 1bdiA1 CYS 85 HB3 0.14 0.15 -0.34 -0.04 2.97 2.88 1bdiA1 PHE 86 H 0.10 0.49 -0.09 -0.55 8.34 8.29 1bdiA1 PHE 86 HA 0.00 0.12 0.24 -0.75 4.62 4.24 1bdiA1 PHE 86 HB2 -0.04 -0.02 0.11 -0.04 3.15 3.16 1bdiA1 PHE 86 HB3 -0.05 0.09 0.17 -0.04 3.06 3.23 1bdiA1 PHE 86 HD2 -0.02 0.02 -0.02 -0.04 7.28 7.23 1bdiA1 PHE 86 HE2 -0.01 -0.02 -0.02 -0.04 7.38 7.29 1bdiA1 PHE 86 HZ -0.01 -0.02 -0.02 -0.04 7.32 7.23 1bdiA1 GLN 87 H 0.04 0.54 -0.03 -0.55 8.47 8.47 1bdiA1 GLN 87 HA -0.33 0.05 0.49 -0.75 4.36 3.81 1bdiA1 GLN 87 HB2 -0.05 -0.04 0.14 -0.04 2.15 2.16 1bdiA1 GLN 87 HB3 0.01 -0.05 0.12 -0.04 2.02 2.06 1bdiA1 GLN 87 HG2 -0.00 -0.07 -0.04 -0.04 2.40 2.25 1bdiA1 GLN 87 HG3 -0.04 0.14 0.03 -0.04 2.39 2.48 1bdiA1 GLN 87 HE21 0.03 -0.04 -0.06 -0.04 6.97 6.85 1bdiA1 GLN 87 HE22 -0.00 -0.01 -0.05 -0.04 7.69 7.59 1bdiA1 LYS 88 H 0.01 0.40 -0.75 -0.55 8.42 7.53 1bdiA1 LYS 88 HA 0.06 0.14 0.90 -0.75 4.32 4.67 1bdiA1 LYS 88 HB2 0.32 0.29 0.12 -0.04 1.87 2.56 1bdiA1 LYS 88 HB3 0.44 -0.09 0.24 -0.04 1.79 2.35 1bdiA1 LYS 88 HG2 0.16 -0.02 0.05 -0.04 1.46 1.60 1bdiA1 LYS 88 HG3 0.11 0.04 -0.09 -0.04 1.46 1.47 1bdiA1 LYS 88 HD2 0.45 0.06 -0.03 -0.04 1.69 2.12 1bdiA1 LYS 88 HD3 0.23 -0.04 -0.03 -0.04 1.68 1.80 1bdiA1 LYS 88 HE2 0.10 -0.03 -0.07 -0.04 2.99 2.95 1bdiA1 LYS 88 HE3 0.12 -0.06 -0.04 -0.04 2.99 2.97 1bdiA1 GLY 89 H -0.11 0.40 -0.27 -0.55 8.43 7.90 1bdiA1 GLY 89 HA2 -0.10 -0.01 0.36 -0.51 4.01 3.74 1bdiA1 GLY 89 HA3 -0.09 -0.02 0.30 -0.51 4.01 3.69 1bdiA1 TYR 90 H 0.36 0.28 -0.59 -0.55 8.29 7.78 1bdiA1 TYR 90 HA 0.09 0.25 0.50 -0.75 4.56 4.65 1bdiA1 TYR 90 HB2 0.37 0.01 0.05 -0.04 3.06 3.45 1bdiA1 TYR 90 HB3 0.20 -0.12 -0.09 -0.04 2.98 2.92 1bdiA1 TYR 90 HD2 0.12 0.13 -0.16 -0.04 7.15 7.19 1bdiA1 TYR 90 HE2 -0.01 -0.05 -0.01 -0.04 6.85 6.75 1bdiA1 THR 91 H 0.16 0.24 0.35 -0.55 8.28 8.48 1bdiA1 THR 91 HA 0.10 0.15 0.85 -0.75 4.39 4.74 1bdiA1 THR 91 HB 0.05 0.28 0.24 -0.04 4.32 4.85 1bdiA1 THR 91 HG23 0.07 -0.06 -0.19 -0.04 1.22 0.99 1bdiA1 LEU 92 H 0.06 0.15 0.14 -0.55 8.37 8.18 1bdiA1 LEU 92 HA 0.07 0.46 1.63 -0.75 4.35 5.77 1bdiA1 LEU 92 HB2 0.04 0.03 -0.11 -0.04 1.64 1.56 1bdiA1 LEU 92 HB3 0.01 -0.05 0.02 -0.04 1.64 1.58 1bdiA1 LEU 92 HG 0.00 -0.02 -0.19 -0.04 1.64 1.39 1bdiA1 LEU 92 HD13 -0.03 -0.04 -0.26 -0.04 0.93 0.57 1bdiA1 LEU 92 HD23 0.02 0.00 -0.09 -0.04 0.89 0.78 1bdiA1 ILE 93 H 0.03 0.76 0.40 -0.55 8.25 8.89 1bdiA1 ILE 93 HA 0.02 0.24 1.19 -0.75 4.18 4.88 1bdiA1 ILE 93 HB 0.03 -0.05 0.09 -0.04 1.89 1.92 1bdiA1 ILE 93 HG12 0.04 0.04 -0.23 -0.04 1.49 1.30 1bdiA1 ILE 93 HG13 0.05 0.04 -0.25 -0.04 1.21 1.02 1bdiA1 ILE 93 HG23 0.05 -0.00 -0.18 -0.04 0.93 0.76 1bdiA1 ILE 93 HD13 0.05 0.01 -0.12 -0.04 0.88 0.77 1bdiA1 LEU 94 H -0.00 0.23 0.09 -0.55 8.37 8.14 1bdiA1 LEU 94 HA -0.09 0.09 0.78 -0.75 4.35 4.38 1bdiA1 LEU 94 HB2 -0.05 0.01 -0.00 -0.04 1.64 1.56 1bdiA1 LEU 94 HB3 -0.03 0.03 0.08 -0.04 1.64 1.68 1bdiA1 LEU 94 HG -0.13 0.03 -0.37 -0.04 1.64 1.13 1bdiA1 LEU 94 HD13 -0.14 -0.00 -0.01 -0.04 0.93 0.73 1bdiA1 LEU 94 HD23 -0.06 -0.02 -0.10 -0.04 0.89 0.66 1bdiA1 GLY 95 H -0.23 0.53 0.33 -0.55 8.43 8.51 1bdiA1 GLY 95 HA2 -0.43 0.11 0.77 -0.51 4.01 3.94 1bdiA1 GLY 95 HA3 -0.77 0.06 0.26 -0.51 4.01 3.05 1bdiA1 ASN 96 H -0.36 0.23 0.08 -0.55 8.53 7.92 1bdiA1 ASN 96 HA -0.45 0.25 0.71 -0.75 4.76 4.51 1bdiA1 ASN 96 HB2 -0.02 0.05 0.10 -0.04 2.88 2.97 1bdiA1 ASN 96 HB3 -0.87 0.13 -0.16 -0.04 2.79 1.86 1bdiA1 ASN 96 HD21 -0.27 0.02 -0.37 -0.04 7.03 6.37 1bdiA1 ASN 96 HD22 -0.42 0.07 -0.57 -0.04 7.74 6.78 1bdiA1 ALA 97 H -0.29 0.63 0.29 -0.55 8.40 8.48 1bdiA1 ALA 97 HA 0.18 0.21 0.64 -0.75 4.34 4.62 1bdiA1 ALA 97 HB3 -0.00 0.02 -0.06 -0.04 1.41 1.32 1bdiA1 TRP 98 H -0.42 0.30 0.10 -0.55 7.97 7.40 1bdiA1 TRP 98 HA -0.03 0.09 0.38 -0.75 4.62 4.31 1bdiA1 TRP 98 HB2 0.01 0.15 -0.42 -0.04 3.23 2.93 1bdiA1 TRP 98 HB3 0.01 -0.01 0.21 -0.04 3.23 3.39 1bdiA1 TRP 98 HD1 0.02 0.18 -0.20 -0.04 7.22 7.19 1bdiA1 TRP 98 HE1 -0.00 -0.01 0.01 -0.04 10.20 10.16 1bdiA1 TRP 98 HE3 0.02 0.01 0.03 -0.04 7.59 7.61 1bdiA1 TRP 98 HZ2 0.00 -0.03 0.06 -0.04 7.44 7.43 1bdiA1 TRP 98 HZ3 0.04 -0.03 0.00 -0.04 7.13 7.10 1bdiA1 TRP 98 HH2 0.03 -0.07 0.03 -0.04 7.19 7.15 1bdiA1 ASN 99 H -0.04 0.04 -0.22 -0.55 8.53 7.77 1bdiA1 ASN 99 HA -0.01 0.05 0.28 -0.75 4.76 4.32 1bdiA1 ASN 99 HB2 0.11 -0.04 -0.52 -0.04 2.88 2.38 1bdiA1 ASN 99 HB3 0.09 0.05 0.31 -0.04 2.79 3.20 1bdiA1 ASN 99 HD21 0.05 -0.10 0.08 -0.04 7.03 7.03 1bdiA1 ASN 99 HD22 0.09 0.01 -0.01 -0.04 7.74 7.79 1bdiA1 ASN 100 H 0.10 0.42 -0.38 -0.55 8.53 8.12 1bdiA1 ASN 100 HA 0.07 0.19 1.05 -0.75 4.76 5.32 1bdiA1 ASN 100 HB2 0.15 0.15 -0.00 -0.04 2.88 3.14 1bdiA1 ASN 100 HB3 0.14 0.06 0.25 -0.04 2.79 3.20 1bdiA1 ASN 100 HD21 0.04 -0.00 0.03 -0.04 7.03 7.06 1bdiA1 ASN 100 HD22 0.06 0.11 0.03 -0.04 7.74 7.90 1bdiA1 LEU 101 H 0.05 0.26 0.07 -0.55 8.37 8.20 1bdiA1 LEU 101 HA 0.04 0.06 0.29 -0.75 4.35 3.99 1bdiA1 LEU 101 HB2 0.04 0.04 0.13 -0.04 1.64 1.81 1bdiA1 LEU 101 HB3 0.04 -0.00 0.10 -0.04 1.64 1.74 1bdiA1 LEU 101 HG 0.05 0.04 -0.13 -0.04 1.64 1.57 1bdiA1 LEU 101 HD13 0.06 0.00 -0.04 -0.04 0.93 0.91 1bdiA1 LEU 101 HD23 0.05 0.01 -0.05 -0.04 0.89 0.86 1bdiA1 GLU 102 H 0.05 0.14 -0.10 -0.55 8.60 8.14 1bdiA1 GLU 102 HA 0.04 0.10 0.41 -0.75 4.29 4.09 1bdiA1 GLU 102 HB2 0.04 0.00 0.05 -0.04 2.09 2.14 1bdiA1 GLU 102 HB3 0.03 0.08 0.04 -0.04 1.99 2.10 1bdiA1 GLU 102 HG2 0.04 -0.13 0.10 -0.04 2.34 2.30 1bdiA1 GLU 102 HG3 0.03 0.06 0.04 -0.04 2.34 2.43 1bdiA1 LYS 103 H 0.07 0.08 -0.21 -0.55 8.42 7.81 1bdiA1 LYS 103 HA 0.09 0.04 0.38 -0.75 4.32 4.07 1bdiA1 LYS 103 HB2 0.13 -0.09 0.18 -0.04 1.87 2.05 1bdiA1 LYS 103 HB3 0.17 0.06 0.15 -0.04 1.79 2.12 1bdiA1 LYS 103 HG2 0.32 0.05 0.10 -0.04 1.46 1.89 1bdiA1 LYS 103 HG3 0.24 -0.04 0.13 -0.04 1.46 1.75 1bdiA1 LYS 103 HD2 0.10 -0.00 0.03 -0.04 1.69 1.77 1bdiA1 LYS 103 HD3 0.10 -0.07 0.04 -0.04 1.68 1.72 1bdiA1 LYS 103 HE2 0.31 0.05 -0.03 -0.04 2.99 3.29 1bdiA1 LYS 103 HE3 0.07 -0.01 0.00 -0.04 2.99 3.01 1bdiA1 GLN 104 H 0.08 0.41 -0.32 -0.55 8.47 8.09 1bdiA1 GLN 104 HA 0.11 0.07 0.56 -0.75 4.36 4.35 1bdiA1 GLN 104 HB2 0.03 0.02 -0.08 -0.04 2.15 2.08 1bdiA1 GLN 104 HB3 0.01 -0.08 -0.02 -0.04 2.02 1.89 1bdiA1 GLN 104 HG2 0.05 0.13 0.17 -0.04 2.40 2.71 1bdiA1 GLN 104 HG3 0.04 -0.02 0.01 -0.04 2.39 2.38 1bdiA1 GLN 104 HE21 -0.05 0.02 -0.16 -0.04 6.97 6.75 1bdiA1 GLN 104 HE22 0.01 0.00 -0.12 -0.04 7.69 7.54 1bdiA1 ARG 105 H 0.06 0.81 0.16 -0.55 8.46 8.94 1bdiA1 ARG 105 HA 0.06 0.01 0.36 -0.75 4.34 4.02 1bdiA1 ARG 105 HB2 0.08 -0.02 0.11 -0.04 1.90 2.03 1bdiA1 ARG 105 HB3 0.06 0.06 0.17 -0.04 1.80 2.04 1bdiA1 ARG 105 HG2 0.04 0.03 0.04 -0.04 1.67 1.74 1bdiA1 ARG 105 HG3 0.05 0.01 -0.35 -0.04 1.67 1.34 1bdiA1 ARG 105 HD2 0.04 0.01 -0.03 -0.04 3.22 3.19 1bdiA1 ARG 105 HD3 0.07 0.02 -0.00 -0.04 3.22 3.26 1bdiA1 ALA 106 H 0.05 0.45 -0.53 -0.55 8.40 7.82 1bdiA1 ALA 106 HA 0.00 0.05 0.38 -0.75 4.34 4.01 1bdiA1 ALA 106 HB3 -0.06 0.03 0.06 -0.04 1.41 1.41 1bdiA1 TYR 107 H 0.13 0.49 0.07 -0.55 8.29 8.43 1bdiA1 TYR 107 HA -0.01 -0.00 0.38 -0.75 4.56 4.17 1bdiA1 TYR 107 HB2 -0.03 0.11 0.13 -0.04 3.06 3.23 1bdiA1 TYR 107 HB3 -0.04 -0.01 -0.15 -0.04 2.98 2.74 1bdiA1 TYR 107 HD2 -0.00 0.13 -0.03 -0.04 7.15 7.20 1bdiA1 TYR 107 HE2 0.04 0.11 0.02 -0.04 6.85 6.97 1bdiA1 LEU 108 H 0.05 0.58 -0.44 -0.55 8.37 8.02 1bdiA1 LEU 108 HA -0.14 0.01 0.33 -0.75 4.35 3.80 1bdiA1 LEU 108 HB2 -0.06 0.27 0.03 -0.04 1.64 1.83 1bdiA1 LEU 108 HB3 -0.22 0.06 0.01 -0.04 1.64 1.45 1bdiA1 LEU 108 HG -0.87 0.06 -0.12 -0.04 1.64 0.67 1bdiA1 LEU 108 HD13 -0.18 -0.01 -0.05 -0.04 0.93 0.65 1bdiA1 LEU 108 HD23 -0.01 -0.04 -0.20 -0.04 0.89 0.61 1bdiA1 SER 109 H -0.01 0.51 -0.11 -0.55 8.46 8.30 1bdiA1 SER 109 HA 0.07 0.02 0.37 -0.75 4.49 4.19 1bdiA1 SER 109 HB2 0.12 -0.04 0.08 -0.04 3.95 4.06 1bdiA1 SER 109 HB3 0.06 0.22 0.23 -0.04 3.93 4.40 1bdiA1 MET 110 H -0.00 0.69 0.00 -0.55 8.47 8.61 1bdiA1 MET 110 HA 0.01 -0.01 0.36 -0.75 4.52 4.13 1bdiA1 MET 110 HB2 0.02 0.06 0.10 -0.04 2.15 2.29 1bdiA1 MET 110 HB3 -0.01 -0.03 0.03 -0.04 2.03 1.97 1bdiA1 MET 110 HG2 -0.05 -0.03 0.02 -0.04 2.63 2.53 1bdiA1 MET 110 HG3 -0.11 0.04 -0.31 -0.04 2.56 2.13 1bdiA1 MET 110 HE3 -0.04 0.00 -0.02 -0.04 2.10 2.01 1bdiA1 MET 111 H 0.02 0.62 -0.36 -0.55 8.47 8.21 1bdiA1 MET 111 HA 0.04 -0.05 0.25 -0.75 4.52 4.01 1bdiA1 MET 111 HB2 -0.02 0.30 0.22 -0.04 2.15 2.62 1bdiA1 MET 111 HB3 -0.02 -0.03 -0.04 -0.04 2.03 1.90 1bdiA1 MET 111 HG2 0.03 -0.07 -0.05 -0.04 2.63 2.49 1bdiA1 MET 111 HG3 0.07 -0.08 -0.06 -0.04 2.56 2.45 1bdiA1 MET 111 HE3 0.01 -0.03 -0.24 -0.04 2.10 1.80 1bdiA1 ALA 112 H 0.01 0.50 0.01 -0.55 8.40 8.37 1bdiA1 ALA 112 HA 0.09 0.05 0.42 -0.75 4.34 4.15 1bdiA1 ALA 112 HB3 0.23 0.00 0.10 -0.04 1.41 1.70 1bdiA1 GLN 113 H 0.07 0.68 -0.07 -0.55 8.47 8.61 1bdiA1 GLN 113 HA 0.06 0.01 0.41 -0.75 4.36 4.09 1bdiA1 GLN 113 HB2 0.04 0.10 0.14 -0.04 2.15 2.40 1bdiA1 GLN 113 HB3 0.03 -0.07 0.00 -0.04 2.02 1.94 1bdiA1 GLN 113 HG2 0.05 -0.04 0.02 -0.04 2.40 2.39 1bdiA1 GLN 113 HG3 0.07 0.03 0.04 -0.04 2.39 2.49 1bdiA1 GLN 113 HE21 0.03 -0.07 -0.06 -0.04 6.97 6.84 1bdiA1 GLN 113 HE22 0.05 0.00 -0.04 -0.04 7.69 7.67 1bdiA1 LYS 114 H 0.04 0.65 -0.16 -0.55 8.42 8.39 1bdiA1 LYS 114 HA 0.03 -0.02 0.41 -0.75 4.32 3.98 1bdiA1 LYS 114 HB2 0.04 0.06 0.04 -0.04 1.87 1.97 1bdiA1 LYS 114 HB3 0.04 -0.09 0.02 -0.04 1.79 1.72 1bdiA1 LYS 114 HG2 0.02 0.00 -0.02 -0.04 1.46 1.43 1bdiA1 LYS 114 HG3 0.03 -0.10 -0.08 -0.04 1.46 1.26 1bdiA1 LYS 114 HD2 0.02 0.03 0.01 -0.04 1.69 1.72 1bdiA1 LYS 114 HD3 0.02 -0.03 -0.03 -0.04 1.68 1.60 1bdiA1 LYS 114 HE2 0.03 -0.01 -0.05 -0.04 2.99 2.91 1bdiA1 LYS 114 HE3 0.02 -0.02 -0.03 -0.04 2.99 2.92 1bdiA1 ARG 115 H 0.06 0.30 -0.86 -0.55 8.46 7.40 1bdiA1 ARG 115 HA 0.07 0.12 0.32 -0.75 4.34 4.10 1bdiA1 ARG 115 HB2 0.04 0.11 -0.27 -0.04 1.90 1.75 1bdiA1 ARG 115 HB3 0.06 -0.11 0.13 -0.04 1.80 1.84 1bdiA1 ARG 115 HG2 0.05 0.21 -0.14 -0.04 1.67 1.75 1bdiA1 ARG 115 HG3 0.04 -0.10 -0.06 -0.04 1.67 1.50 1bdiA1 ARG 115 HD2 0.08 -0.05 0.00 -0.04 3.22 3.21 1bdiA1 ARG 115 HD3 0.09 0.36 0.12 -0.04 3.22 3.75 1bdiA1 VAL 116 H 0.05 0.26 -0.11 -0.55 8.24 7.88 1bdiA1 VAL 116 HA 0.07 0.01 0.36 -0.75 4.13 3.81 1bdiA1 VAL 116 HB 0.03 0.02 0.09 -0.04 2.12 2.21 1bdiA1 VAL 116 HG13 0.04 -0.02 -0.19 -0.04 0.97 0.76 1bdiA1 VAL 116 HG23 0.01 0.04 -0.11 -0.04 0.95 0.85 1bdiA1 ASP 117 H 0.12 0.43 0.43 -0.55 8.40 8.83 1bdiA1 ASP 117 HA 0.08 0.14 0.50 -0.75 4.63 4.58 1bdiA1 ASP 117 HB2 0.19 -0.02 0.17 -0.04 2.71 3.01 1bdiA1 ASP 117 HB3 0.09 0.06 0.08 -0.04 2.70 2.89 1bdiA1 GLY 118 H -0.01 0.11 0.01 -0.55 8.43 8.00 1bdiA1 GLY 118 HA2 -0.05 0.39 0.55 -0.51 4.01 4.38 1bdiA1 GLY 118 HA3 -0.11 -0.10 0.21 -0.51 4.01 3.50 1bdiA1 LEU 119 H -0.07 0.49 0.28 -0.55 8.37 8.52 1bdiA1 LEU 119 HA -0.05 0.05 1.13 -0.75 4.35 4.72 1bdiA1 LEU 119 HB2 -0.05 0.22 -0.09 -0.04 1.64 1.67 1bdiA1 LEU 119 HB3 -0.06 -0.11 0.02 -0.04 1.64 1.45 1bdiA1 LEU 119 HG -0.06 0.06 -0.11 -0.04 1.64 1.49 1bdiA1 LEU 119 HD13 -0.08 -0.02 -0.12 -0.04 0.93 0.67 1bdiA1 LEU 119 HD23 -0.05 0.01 0.08 -0.04 0.89 0.89 1bdiA1 LEU 120 H -0.05 0.43 0.24 -0.55 8.37 8.45 1bdiA1 LEU 120 HA -0.09 0.13 0.79 -0.75 4.35 4.43 1bdiA1 LEU 120 HB2 -0.03 0.05 0.01 -0.04 1.64 1.62 1bdiA1 LEU 120 HB3 -0.07 -0.13 -0.02 -0.04 1.64 1.39 1bdiA1 LEU 120 HG -0.05 -0.06 -0.05 -0.04 1.64 1.45 1bdiA1 LEU 120 HD13 -0.08 0.05 -0.13 -0.04 0.93 0.73 1bdiA1 LEU 120 HD23 0.06 -0.01 -0.16 -0.04 0.89 0.75 1bdiA1 VAL 121 H -0.13 0.68 0.45 -0.55 8.24 8.69 1bdiA1 VAL 121 HA -0.10 0.27 1.18 -0.75 4.13 4.73 1bdiA1 VAL 121 HB -0.17 -0.04 0.12 -0.04 2.12 1.99 1bdiA1 VAL 121 HG13 0.06 -0.05 -0.16 -0.04 0.97 0.79 1bdiA1 VAL 121 HG23 -0.06 0.07 -0.22 -0.04 0.95 0.70 1bdiA1 MET 122 H -0.12 0.79 0.15 -0.55 8.47 8.74 1bdiA1 MET 122 HA -0.01 0.04 0.80 -0.75 4.52 4.59 1bdiA1 MET 122 HB2 -0.12 0.06 -0.18 -0.04 2.15 1.87 1bdiA1 MET 122 HB3 -0.21 -0.11 0.25 -0.04 2.03 1.91 1bdiA1 MET 122 HG2 0.02 -0.09 0.00 -0.04 2.63 2.52 1bdiA1 MET 122 HG3 -0.00 0.06 -0.04 -0.04 2.56 2.54 1bdiA1 MET 122 HE3 -0.15 0.00 -0.08 -0.04 2.10 1.83 1bdiA1 CYS 123 H 0.10 0.18 -0.04 -0.55 8.50 8.19 1bdiA1 CYS 123 HA -0.22 0.16 0.87 -0.75 4.58 4.63 1bdiA1 CYS 123 HB2 -0.82 0.04 -0.01 -0.04 2.97 2.13 1bdiA1 CYS 123 HB3 -0.44 0.07 0.09 -0.04 2.97 2.64 1bdiA1 SER 124 H 0.11 0.03 -0.15 -0.55 8.46 7.91 1bdiA1 SER 124 HA 0.18 -0.06 0.40 -0.75 4.49 4.25 1bdiA1 SER 124 HB2 -0.00 0.21 0.05 -0.04 3.95 4.16 1bdiA1 SER 124 HB3 0.10 -0.03 0.08 -0.04 3.93 4.04 1bdiA1 GLU 125 H -0.03 0.22 0.32 -0.55 8.60 8.56 1bdiA1 GLU 125 HA 0.13 0.30 0.66 -0.75 4.29 4.62 1bdiA1 GLU 125 HB2 0.01 -0.01 0.18 -0.04 2.09 2.23 1bdiA1 GLU 125 HB3 0.03 -0.01 -0.05 -0.04 1.99 1.91 1bdiA1 GLU 125 HG2 0.05 -0.00 0.04 -0.04 2.34 2.39 1bdiA1 GLU 125 HG3 0.08 0.16 0.08 -0.04 2.34 2.62 1bdiA1 TYR 126 H 0.20 0.17 0.05 -0.55 8.29 8.16 1bdiA1 TYR 126 HA 0.13 0.18 0.73 -0.75 4.56 4.84 1bdiA1 TYR 126 HB2 0.07 -0.03 0.09 -0.04 3.06 3.15 1bdiA1 TYR 126 HB3 0.15 0.03 0.02 -0.04 2.98 3.14 1bdiA1 TYR 126 HD2 0.34 0.07 -0.24 -0.04 7.15 7.28 1bdiA1 TYR 126 HE2 0.17 -0.00 -0.13 -0.04 6.85 6.85 1bdiA1 PRO 127 HA 0.07 0.16 0.52 -0.51 4.44 4.68 1bdiA1 PRO 127 HB2 0.06 -0.11 0.01 -0.04 2.28 2.21 1bdiA1 PRO 127 HB3 0.05 0.09 0.15 -0.04 2.02 2.26 1bdiA1 PRO 127 HG2 0.04 0.07 0.03 -0.04 2.03 2.13 1bdiA1 PRO 127 HG3 0.05 0.08 0.02 -0.04 2.03 2.15 1bdiA1 PRO 127 HD2 0.04 0.17 -0.03 -0.04 3.68 3.82 1bdiA1 PRO 127 HD3 0.06 0.05 -0.19 -0.04 3.65 3.53 1bdiA1 GLU 128 H 0.05 0.19 0.18 -0.55 8.60 8.47 1bdiA1 GLU 128 HA 0.07 0.10 0.40 -0.75 4.29 4.11 1bdiA1 GLU 128 HB2 0.04 -0.01 0.19 -0.04 2.09 2.27 1bdiA1 GLU 128 HB3 0.04 0.05 -0.04 -0.04 1.99 2.01 1bdiA1 GLU 128 HG2 0.03 0.01 0.07 -0.04 2.34 2.40 1bdiA1 GLU 128 HG3 0.02 0.04 0.05 -0.04 2.34 2.41 1bdiA1 PRO 129 HA 0.06 0.12 0.33 -0.51 4.44 4.44 1bdiA1 PRO 129 HB2 0.06 -0.01 -0.02 -0.04 2.28 2.26 1bdiA1 PRO 129 HB3 0.05 0.08 0.06 -0.04 2.02 2.16 1bdiA1 PRO 129 HG2 0.04 0.05 0.05 -0.04 2.03 2.13 1bdiA1 PRO 129 HG3 0.04 0.11 0.06 -0.04 2.03 2.19 1bdiA1 PRO 129 HD2 0.05 -0.07 0.03 -0.04 3.68 3.65 1bdiA1 PRO 129 HD3 0.04 0.15 0.14 -0.04 3.65 3.94 1bdiA1 LEU 130 H 0.10 0.23 -0.61 -0.55 8.37 7.55 1bdiA1 LEU 130 HA 0.12 0.11 0.63 -0.75 4.35 4.45 1bdiA1 LEU 130 HB2 0.07 -0.09 -0.01 -0.04 1.64 1.57 1bdiA1 LEU 130 HB3 0.16 0.07 -0.02 -0.04 1.64 1.81 1bdiA1 LEU 130 HG 0.02 -0.05 -0.05 -0.04 1.64 1.52 1bdiA1 LEU 130 HD13 0.05 0.03 -0.10 -0.04 0.93 0.87 1bdiA1 LEU 130 HD23 0.12 -0.01 0.02 -0.04 0.89 0.98 1bdiA1 LEU 131 H 0.17 0.54 -0.02 -0.55 8.37 8.52 1bdiA1 LEU 131 HA 0.36 -0.01 0.28 -0.75 4.35 4.22 1bdiA1 LEU 131 HB2 0.13 0.01 0.15 -0.04 1.64 1.89 1bdiA1 LEU 131 HB3 0.20 0.01 -0.06 -0.04 1.64 1.75 1bdiA1 LEU 131 HG 0.02 0.01 -0.07 -0.04 1.64 1.56 1bdiA1 LEU 131 HD13 0.30 -0.03 -0.07 -0.04 0.93 1.10 1bdiA1 LEU 131 HD23 0.13 -0.06 -0.26 -0.04 0.89 0.66 1bdiA1 ALA 132 H 0.13 0.56 -0.43 -0.55 8.40 8.11 1bdiA1 ALA 132 HA 0.06 0.06 0.32 -0.75 4.34 4.02 1bdiA1 ALA 132 HB3 0.06 0.02 -0.01 -0.04 1.41 1.43 1bdiA1 MET 133 H 0.12 0.34 -0.03 -0.55 8.47 8.36 1bdiA1 MET 133 HA 0.15 0.05 0.35 -0.75 4.52 4.31 1bdiA1 MET 133 HB2 0.14 0.02 0.15 -0.04 2.15 2.42 1bdiA1 MET 133 HB3 0.19 0.00 -0.05 -0.04 2.03 2.14 1bdiA1 MET 133 HG2 0.11 0.01 0.05 -0.04 2.63 2.76 1bdiA1 MET 133 HG3 0.10 0.15 0.12 -0.04 2.56 2.88 1bdiA1 MET 133 HE3 0.09 0.00 -0.14 -0.04 2.10 2.01 1bdiA1 LEU 134 H 0.22 0.48 -0.27 -0.55 8.37 8.26 1bdiA1 LEU 134 HA 0.25 0.00 0.24 -0.75 4.35 4.09 1bdiA1 LEU 134 HB2 0.37 0.19 0.04 -0.04 1.64 2.20 1bdiA1 LEU 134 HB3 0.47 -0.02 -0.12 -0.04 1.64 1.93 1bdiA1 LEU 134 HG 0.23 -0.00 -0.05 -0.04 1.64 1.78 1bdiA1 LEU 134 HD13 0.41 -0.04 -0.13 -0.04 0.93 1.13 1bdiA1 LEU 134 HD23 0.13 -0.01 -0.07 -0.04 0.89 0.91 1bdiA1 GLU 135 H 0.09 0.39 -0.48 -0.55 8.60 8.05 1bdiA1 GLU 135 HA -0.41 0.10 0.67 -0.75 4.29 3.90 1bdiA1 GLU 135 HB2 -1.21 -0.01 0.08 -0.04 2.09 0.91 1bdiA1 GLU 135 HB3 -0.34 0.09 0.14 -0.04 1.99 1.84 1bdiA1 GLU 135 HG2 -0.72 -0.01 0.24 -0.04 2.34 1.81 1bdiA1 GLU 135 HG3 -2.08 -0.08 0.08 -0.04 2.34 0.21 1bdiA1 GLU 136 H 0.11 0.62 -0.44 -0.55 8.60 8.34 1bdiA1 GLU 136 HA -0.13 0.14 0.89 -0.75 4.29 4.43 1bdiA1 GLU 136 HB2 -0.31 0.12 0.04 -0.04 2.09 1.90 1bdiA1 GLU 136 HB3 -0.30 -0.07 0.18 -0.04 1.99 1.76 1bdiA1 GLU 136 HG2 -0.07 0.03 -0.17 -0.04 2.34 2.09 1bdiA1 GLU 136 HG3 0.01 0.05 -0.02 -0.04 2.34 2.35 1bdiA1 TYR 137 H 0.12 0.25 -0.12 -0.55 8.29 7.99 1bdiA1 TYR 137 HA 0.13 0.15 0.79 -0.75 4.56 4.87 1bdiA1 TYR 137 HB2 0.02 0.16 0.06 -0.04 3.06 3.26 1bdiA1 TYR 137 HB3 -0.13 0.01 0.17 -0.04 2.98 2.99 1bdiA1 TYR 137 HD2 0.10 0.13 -0.05 -0.04 7.15 7.30 1bdiA1 TYR 137 HE2 0.09 -0.06 -0.07 -0.04 6.85 6.77 1bdiA1 ARG 138 H 0.05 0.07 -0.25 -0.55 8.46 7.78 1bdiA1 ARG 138 HA 0.18 0.17 0.37 -0.75 4.34 4.31 1bdiA1 ARG 138 HB2 0.06 0.04 -0.09 -0.04 1.90 1.87 1bdiA1 ARG 138 HB3 0.12 0.01 0.13 -0.04 1.80 2.02 1bdiA1 ARG 138 HG2 -0.32 -0.11 0.07 -0.04 1.67 1.27 1bdiA1 ARG 138 HG3 -0.06 -0.07 -0.10 -0.04 1.67 1.40 1bdiA1 ARG 138 HD2 -0.25 -0.02 0.09 -0.04 3.22 3.00 1bdiA1 ARG 138 HD3 -0.08 -0.03 0.02 -0.04 3.22 3.09 1bdiA1 HIS 139 H 0.25 -0.07 -0.61 -0.55 8.41 7.43 1bdiA1 HIS 139 HA 0.03 0.06 0.32 -0.75 4.63 4.28 1bdiA1 HIS 139 HB2 0.02 0.03 0.01 -0.04 3.26 3.28 1bdiA1 HIS 139 HB3 -0.00 -0.07 0.00 -0.04 3.20 3.08 1bdiA1 HIS 139 HD2 0.05 0.05 -0.14 -0.04 6.97 6.88 1bdiA1 HIS 139 HE1 0.00 0.02 0.13 -0.04 7.75 7.86 1bdiA1 ILE 140 H -0.67 0.19 -0.24 -0.55 8.25 6.98 1bdiA1 ILE 140 HA -0.08 0.16 0.57 -0.75 4.18 4.08 1bdiA1 ILE 140 HB -0.11 0.04 0.00 -0.04 1.89 1.78 1bdiA1 ILE 140 HG12 -0.06 -0.19 -0.20 -0.04 1.49 0.99 1bdiA1 ILE 140 HG13 -0.06 -0.00 -0.60 -0.04 1.21 0.50 1bdiA1 ILE 140 HG23 -0.42 0.01 0.09 -0.04 0.93 0.57 1bdiA1 ILE 140 HD13 -0.03 -0.01 -0.24 -0.04 0.88 0.56 1bdiA1 PRO 141 HA -0.02 0.09 0.43 -0.51 4.44 4.44 1bdiA1 PRO 141 HB2 -0.07 -0.16 0.00 -0.04 2.28 2.01 1bdiA1 PRO 141 HB3 -0.04 0.10 0.10 -0.04 2.02 2.14 1bdiA1 PRO 141 HG2 -0.05 -0.15 0.52 -0.04 2.03 2.31 1bdiA1 PRO 141 HG3 -0.03 0.10 0.23 -0.04 2.03 2.29 1bdiA1 PRO 141 HD2 -0.02 0.07 0.24 -0.04 3.68 3.93 1bdiA1 PRO 141 HD3 -0.00 0.22 0.32 -0.04 3.65 4.14 1bdiA1 MET 142 H -0.04 0.25 0.27 -0.55 8.47 8.40 1bdiA1 MET 142 HA -0.08 -0.13 0.63 -0.75 4.52 4.18 1bdiA1 MET 142 HB2 -0.06 0.11 0.22 -0.04 2.15 2.38 1bdiA1 MET 142 HB3 -0.02 0.27 -0.35 -0.04 2.03 1.89 1bdiA1 MET 142 HG2 -0.05 -0.04 -0.12 -0.04 2.63 2.38 1bdiA1 MET 142 HG3 -0.10 -0.14 -0.39 -0.04 2.56 1.89 1bdiA1 MET 142 HE3 0.14 -0.03 -0.16 -0.04 2.10 2.00 1bdiA1 VAL 143 H -0.12 0.43 0.28 -0.55 8.24 8.29 1bdiA1 VAL 143 HA -0.19 0.17 1.14 -0.75 4.13 4.50 1bdiA1 VAL 143 HB -0.13 -0.01 -0.07 -0.04 2.12 1.87 1bdiA1 VAL 143 HG13 -0.11 0.01 -0.06 -0.04 0.97 0.77 1bdiA1 VAL 143 HG23 -0.16 -0.01 -0.42 -0.04 0.95 0.32 1bdiA1 VAL 144 H -0.42 0.57 0.29 -0.55 8.24 8.12 1bdiA1 VAL 144 HA -0.35 0.21 1.07 -0.75 4.13 4.30 1bdiA1 VAL 144 HB -0.72 -0.00 0.11 -0.04 2.12 1.46 1bdiA1 VAL 144 HG13 -1.34 0.06 0.04 -0.04 0.97 -0.32 1bdiA1 VAL 144 HG23 -2.07 -0.07 0.01 -0.04 0.95 -1.23 1bdiA1 MET 145 H -0.20 0.55 0.27 -0.55 8.47 8.54 1bdiA1 MET 145 HA -0.15 0.14 0.91 -0.75 4.52 4.67 1bdiA1 MET 145 HB2 -0.07 -0.02 0.18 -0.04 2.15 2.20 1bdiA1 MET 145 HB3 -0.10 0.05 0.02 -0.04 2.03 1.96 1bdiA1 MET 145 HG2 -0.12 0.24 0.05 -0.04 2.63 2.76 1bdiA1 MET 145 HG3 -0.07 -0.10 -0.11 -0.04 2.56 2.24 1bdiA1 MET 145 HE3 -0.05 0.01 -0.04 -0.04 2.10 1.97 1bdiA1 ASP 146 H -0.31 0.09 -0.27 -0.55 8.40 7.36 1bdiA1 ASP 146 HA 0.04 0.23 0.76 -0.75 4.63 4.91 1bdiA1 ASP 146 HB2 0.16 -0.07 0.21 -0.04 2.71 2.96 1bdiA1 ASP 146 HB3 0.06 0.07 -0.20 -0.04 2.70 2.59 1bdiA1 TRP 147 H -0.00 0.32 0.08 -0.55 7.97 7.82 1bdiA1 TRP 147 HA -0.05 0.10 0.90 -0.75 4.62 4.81 1bdiA1 TRP 147 HB2 -0.12 0.11 0.10 -0.04 3.23 3.28 1bdiA1 TRP 147 HB3 -0.11 0.12 0.21 -0.04 3.23 3.42 1bdiA1 TRP 147 HD1 -0.27 0.05 -0.20 -0.04 7.22 6.77 1bdiA1 TRP 147 HE1 -3.18 0.02 -0.10 -0.04 10.20 6.90 1bdiA1 TRP 147 HE3 -0.17 0.08 0.13 -0.04 7.59 7.59 1bdiA1 TRP 147 HZ2 -0.41 0.04 -0.07 -0.04 7.44 6.96 1bdiA1 TRP 147 HZ3 -0.25 0.01 0.01 -0.04 7.13 6.86 1bdiA1 TRP 147 HH2 -0.31 0.07 -0.07 -0.04 7.19 6.85 1bdiA1 GLY 148 H 0.12 0.10 0.23 -0.55 8.43 8.33 1bdiA1 GLY 148 HA2 0.09 0.03 0.78 -0.51 4.01 4.40 1bdiA1 GLY 148 HA3 0.07 -0.02 0.33 -0.51 4.01 3.88 1bdiA1 GLU 149 H 0.01 0.05 0.17 -0.55 8.60 8.29 1bdiA1 GLU 149 HA 0.01 0.21 0.66 -0.75 4.29 4.42 1bdiA1 GLU 149 HB2 -0.04 0.09 0.04 -0.04 2.09 2.14 1bdiA1 GLU 149 HB3 -0.04 -0.04 -0.08 -0.04 1.99 1.79 1bdiA1 GLU 149 HG2 -0.14 -0.05 -0.68 -0.04 2.34 1.42 1bdiA1 GLU 149 HG3 -0.10 0.13 -0.20 -0.04 2.34 2.12 1bdiA1 ALA 150 H 0.00 0.20 0.01 -0.55 8.40 8.07 1bdiA1 ALA 150 HA 0.23 0.08 0.64 -0.75 4.34 4.53 1bdiA1 ALA 150 HB3 0.05 0.06 0.05 -0.04 1.41 1.53 1bdiA1 LYS 151 H -0.39 0.18 0.11 -0.55 8.42 7.77 1bdiA1 LYS 151 HA -0.38 0.03 0.31 -0.75 4.32 3.53 1bdiA1 LYS 151 HB2 -3.42 -0.04 0.14 -0.04 1.87 -1.49 1bdiA1 LYS 151 HB3 -1.09 0.05 -0.09 -0.04 1.79 0.62 1bdiA1 LYS 151 HG2 -1.24 0.01 0.02 -0.04 1.46 0.21 1bdiA1 LYS 151 HG3 -0.61 0.03 0.03 -0.04 1.46 0.87 1bdiA1 LYS 151 HD2 -0.52 -0.03 -0.11 -0.04 1.69 0.99 1bdiA1 LYS 151 HD3 -1.35 0.04 0.11 -0.04 1.68 0.43 1bdiA1 LYS 151 HE2 -0.31 -0.10 0.03 -0.04 2.99 2.57 1bdiA1 LYS 151 HE3 -0.67 -0.05 0.07 -0.04 2.99 2.30 1bdiA1 ALA 152 H 0.15 0.10 -0.11 -0.55 8.40 8.00 1bdiA1 ALA 152 HA 0.01 0.26 0.95 -0.75 4.34 4.81 1bdiA1 ALA 152 HB3 -0.15 -0.02 -0.00 -0.04 1.41 1.20 1bdiA1 ASP 153 H 0.16 0.14 0.16 -0.55 8.40 8.32 1bdiA1 ASP 153 HA 0.03 0.19 0.66 -0.75 4.63 4.77 1bdiA1 ASP 153 HB2 0.09 0.07 0.10 -0.04 2.71 2.94 1bdiA1 ASP 153 HB3 0.07 0.01 0.06 -0.04 2.70 2.80 1bdiA1 PHE 154 H -0.17 -0.04 -0.07 -0.55 8.34 7.51 1bdiA1 PHE 154 HA 0.03 0.36 1.00 -0.75 4.62 5.26 1bdiA1 PHE 154 HB2 0.04 0.10 0.22 -0.04 3.15 3.48 1bdiA1 PHE 154 HB3 0.05 -0.02 0.05 -0.04 3.06 3.09 1bdiA1 PHE 154 HD2 0.07 -0.00 0.01 -0.04 7.28 7.31 1bdiA1 PHE 154 HE2 0.11 0.00 -0.24 -0.04 7.38 7.21 1bdiA1 PHE 154 HZ 0.16 0.11 -0.04 -0.04 7.32 7.51 1bdiA1 THR 155 H -0.14 0.17 -0.39 -0.55 8.28 7.37 1bdiA1 THR 155 HA -0.09 0.39 1.03 -0.75 4.39 4.97 1bdiA1 THR 155 HB -0.27 -0.04 -0.22 -0.04 4.32 3.75 1bdiA1 THR 155 HG23 -0.26 -0.04 0.13 -0.04 1.22 1.01 1bdiA1 ASP 156 H -0.13 0.42 0.42 -0.55 8.40 8.56 1bdiA1 ASP 156 HA -0.07 0.15 0.90 -0.75 4.63 4.86 1bdiA1 ASP 156 HB2 -0.10 -0.02 0.05 -0.04 2.71 2.60 1bdiA1 ASP 156 HB3 -0.08 -0.07 0.01 -0.04 2.70 2.53 1bdiA1 ALA 157 H -0.06 0.43 0.26 -0.55 8.40 8.48 1bdiA1 ALA 157 HA -0.17 0.22 0.92 -0.75 4.34 4.55 1bdiA1 ALA 157 HB3 -0.01 0.01 -0.07 -0.04 1.41 1.30 1bdiA1 VAL 158 H -0.11 0.35 0.28 -0.55 8.24 8.21 1bdiA1 VAL 158 HA -0.04 0.23 1.07 -0.75 4.13 4.64 1bdiA1 VAL 158 HB -0.05 0.02 -0.02 -0.04 2.12 2.02 1bdiA1 VAL 158 HG13 -0.07 0.01 0.12 -0.04 0.97 0.98 1bdiA1 VAL 158 HG23 -0.03 0.01 -0.12 -0.04 0.95 0.77 1bdiA1 ILE 159 H -0.03 0.88 0.36 -0.55 8.25 8.91 1bdiA1 ILE 159 HA 0.02 0.17 0.90 -0.75 4.18 4.51 1bdiA1 ILE 159 HB 0.03 0.03 0.06 -0.04 1.89 1.97 1bdiA1 ILE 159 HG12 -0.00 0.03 -0.14 -0.04 1.49 1.33 1bdiA1 ILE 159 HG13 -0.03 0.00 0.01 -0.04 1.21 1.15 1bdiA1 ILE 159 HG23 0.04 0.02 -0.54 -0.04 0.93 0.42 1bdiA1 ILE 159 HD13 -0.02 0.01 -0.12 -0.04 0.88 0.70 1bdiA1 ASP 160 H 0.03 0.18 0.15 -0.55 8.40 8.22 1bdiA1 ASP 160 HA -0.03 0.28 0.76 -0.75 4.63 4.88 1bdiA1 ASP 160 HB2 0.08 0.00 0.03 -0.04 2.71 2.78 1bdiA1 ASP 160 HB3 0.05 0.07 0.00 -0.04 2.70 2.78 1bdiA1 ASN 161 H 0.03 0.15 -0.00 -0.55 8.53 8.16 1bdiA1 ASN 161 HA 0.09 0.02 0.40 -0.75 4.76 4.51 1bdiA1 ASN 161 HB2 -0.00 0.44 -0.20 -0.04 2.88 3.08 1bdiA1 ASN 161 HB3 0.15 -0.15 0.33 -0.04 2.79 3.08 1bdiA1 ASN 161 HD21 -0.41 -0.06 -0.06 -0.04 7.03 6.46 1bdiA1 ASN 161 HD22 -0.51 0.68 -0.02 -0.04 7.74 7.84 1bdiA1 ALA 162 H 0.12 0.08 -0.24 -0.55 8.40 7.82 1bdiA1 ALA 162 HA 0.25 0.14 0.28 -0.75 4.34 4.27 1bdiA1 ALA 162 HB3 0.06 0.02 -0.08 -0.04 1.41 1.36 1bdiA1 PHE 163 H 0.30 -0.05 -0.93 -0.55 8.34 7.10 1bdiA1 PHE 163 HA 0.13 0.39 0.77 -0.75 4.62 5.16 1bdiA1 PHE 163 HB2 0.06 -0.00 0.03 -0.04 3.15 3.20 1bdiA1 PHE 163 HB3 0.06 -0.05 0.07 -0.04 3.06 3.10 1bdiA1 PHE 163 HD2 0.04 -0.00 -0.22 -0.04 7.28 7.06 1bdiA1 PHE 163 HE2 -0.04 0.04 -0.12 -0.04 7.38 7.22 1bdiA1 PHE 163 HZ 0.01 0.06 -0.08 -0.04 7.32 7.27 1bdiA1 GLU 164 H 0.35 0.14 0.08 -0.55 8.60 8.62 1bdiA1 GLU 164 HA 0.26 0.09 0.39 -0.75 4.29 4.28 1bdiA1 GLU 164 HB2 0.16 0.05 0.13 -0.04 2.09 2.39 1bdiA1 GLU 164 HB3 0.22 -0.06 0.21 -0.04 1.99 2.32 1bdiA1 GLU 164 HG2 0.21 0.11 0.08 -0.04 2.34 2.69 1bdiA1 GLU 164 HG3 0.16 -0.02 -0.33 -0.04 2.34 2.11 1bdiA1 GLY 165 H 0.24 0.26 -0.48 -0.55 8.43 7.90 1bdiA1 GLY 165 HA2 0.09 0.08 0.30 -0.51 4.01 3.97 1bdiA1 GLY 165 HA3 0.30 0.02 0.14 -0.51 4.01 3.96 1bdiA1 GLY 166 H 0.23 0.35 -0.19 -0.55 8.43 8.26 1bdiA1 GLY 166 HA2 0.17 -0.03 0.31 -0.51 4.01 3.95 1bdiA1 GLY 166 HA3 0.14 0.33 0.44 -0.51 4.01 4.40 1bdiA1 TYR 167 H 0.08 0.54 -0.46 -0.55 8.29 7.89 1bdiA1 TYR 167 HA -0.12 0.11 0.21 -0.75 4.56 4.01 1bdiA1 TYR 167 HB2 -0.23 -0.01 0.08 -0.04 3.06 2.87 1bdiA1 TYR 167 HB3 -0.01 0.09 0.08 -0.04 2.98 3.10 1bdiA1 TYR 167 HD2 -0.04 0.03 -0.07 -0.04 7.15 7.03 1bdiA1 TYR 167 HE2 0.01 0.02 -0.09 -0.04 6.85 6.75 1bdiA1 MET 168 H 0.12 0.46 -0.18 -0.55 8.47 8.32 1bdiA1 MET 168 HA 0.04 0.03 0.41 -0.75 4.52 4.24 1bdiA1 MET 168 HB2 -0.01 0.05 0.15 -0.04 2.15 2.30 1bdiA1 MET 168 HB3 -0.02 -0.10 -0.03 -0.04 2.03 1.84 1bdiA1 MET 168 HG2 0.09 -0.03 0.03 -0.04 2.63 2.68 1bdiA1 MET 168 HG3 0.13 0.35 0.10 -0.04 2.56 3.10 1bdiA1 MET 168 HE3 -0.02 -0.01 0.05 -0.04 2.10 2.08 1bdiA1 ALA 169 H -0.10 0.59 -0.25 -0.55 8.40 8.10 1bdiA1 ALA 169 HA -0.20 -0.06 0.19 -0.75 4.34 3.51 1bdiA1 ALA 169 HB3 -0.70 0.03 0.01 -0.04 1.41 0.72 1bdiA1 GLY 170 H -0.08 0.57 -0.12 -0.55 8.43 8.26 1bdiA1 GLY 170 HA2 0.08 -0.03 0.23 -0.51 4.01 3.78 1bdiA1 GLY 170 HA3 -0.25 0.08 0.26 -0.51 4.01 3.59 1bdiA1 ARG 171 H -0.28 0.53 -0.11 -0.55 8.46 8.04 1bdiA1 ARG 171 HA -0.20 0.00 0.28 -0.75 4.34 3.67 1bdiA1 ARG 171 HB2 -0.11 0.21 0.23 -0.04 1.90 2.18 1bdiA1 ARG 171 HB3 -0.06 -0.05 -0.01 -0.04 1.80 1.64 1bdiA1 ARG 171 HG2 -0.78 0.19 0.06 -0.04 1.67 1.11 1bdiA1 ARG 171 HG3 -0.12 -0.08 -0.01 -0.04 1.67 1.43 1bdiA1 ARG 171 HD2 -0.46 -0.01 0.03 -0.04 3.22 2.74 1bdiA1 ARG 171 HD3 -0.35 -0.03 0.00 -0.04 3.22 2.80 1bdiA1 TYR 172 H 0.07 0.59 -0.24 -0.55 8.29 8.17 1bdiA1 TYR 172 HA -0.04 -0.02 0.23 -0.75 4.56 3.98 1bdiA1 TYR 172 HB2 -0.07 0.01 0.02 -0.04 3.06 2.98 1bdiA1 TYR 172 HB3 -0.07 0.11 0.07 -0.04 2.98 3.04 1bdiA1 TYR 172 HD2 -0.03 0.00 -0.14 -0.04 7.15 6.94 1bdiA1 TYR 172 HE2 -0.01 -0.02 -0.13 -0.04 6.85 6.64 1bdiA1 LEU 173 H 0.08 0.46 -0.07 -0.55 8.37 8.28 1bdiA1 LEU 173 HA -0.03 -0.05 0.30 -0.75 4.35 3.82 1bdiA1 LEU 173 HB2 0.02 0.26 0.11 -0.04 1.64 1.98 1bdiA1 LEU 173 HB3 0.01 -0.12 -0.13 -0.04 1.64 1.36 1bdiA1 LEU 173 HG 0.08 0.11 0.01 -0.04 1.64 1.80 1bdiA1 LEU 173 HD13 0.13 -0.04 -0.20 -0.04 0.93 0.78 1bdiA1 LEU 173 HD23 -0.11 -0.03 -0.13 -0.04 0.89 0.58 1bdiA1 ILE 174 H -0.06 0.60 -0.24 -0.55 8.25 8.01 1bdiA1 ILE 174 HA -0.04 0.14 0.39 -0.75 4.18 3.92 1bdiA1 ILE 174 HB -0.11 0.05 0.06 -0.04 1.89 1.85 1bdiA1 ILE 174 HG12 -0.09 0.01 -0.08 -0.04 1.49 1.28 1bdiA1 ILE 174 HG13 -0.16 -0.08 -0.25 -0.04 1.21 0.68 1bdiA1 ILE 174 HG23 -0.09 -0.00 -0.19 -0.04 0.93 0.61 1bdiA1 ILE 174 HD13 -0.14 0.00 -0.06 -0.04 0.88 0.64 1bdiA1 GLU 175 H -0.08 0.74 -0.07 -0.55 8.60 8.64 1bdiA1 GLU 175 HA -0.05 0.08 0.46 -0.75 4.29 4.02 1bdiA1 GLU 175 HB2 -0.10 0.05 -0.01 -0.04 2.09 1.98 1bdiA1 GLU 175 HB3 -0.05 -0.07 0.12 -0.04 1.99 1.94 1bdiA1 GLU 175 HG2 -0.04 -0.02 -0.02 -0.04 2.34 2.22 1bdiA1 GLU 175 HG3 -0.06 0.18 0.03 -0.04 2.34 2.45 1bdiA1 ARG 176 H -0.06 0.44 -0.65 -0.55 8.46 7.64 1bdiA1 ARG 176 HA -0.11 0.27 1.18 -0.75 4.34 4.93 1bdiA1 ARG 176 HB2 -0.10 0.08 0.05 -0.04 1.90 1.89 1bdiA1 ARG 176 HB3 -0.02 -0.08 0.01 -0.04 1.80 1.66 1bdiA1 ARG 176 HG2 -0.36 0.09 -0.25 -0.04 1.67 1.11 1bdiA1 ARG 176 HG3 -0.91 -0.07 -0.18 -0.04 1.67 0.47 1bdiA1 ARG 176 HD2 -0.09 -0.06 -0.02 -0.04 3.22 3.01 1bdiA1 ARG 176 HD3 -0.14 -0.00 -0.06 -0.04 3.22 2.98 1bdiA1 GLY 177 H -0.03 0.44 -0.03 -0.55 8.43 8.27 1bdiA1 GLY 177 HA2 0.05 0.07 -0.00 -0.51 4.01 3.62 1bdiA1 GLY 177 HA3 -0.10 0.14 0.87 -0.51 4.01 4.41 1bdiA1 HIS 178 H 0.01 0.31 0.14 -0.55 8.41 8.33 1bdiA1 HIS 178 HA 0.07 0.02 0.71 -0.75 4.63 4.68 1bdiA1 HIS 178 HB2 -0.02 0.16 -0.10 -0.04 3.26 3.25 1bdiA1 HIS 178 HB3 0.00 -0.08 -0.14 -0.04 3.20 2.95 1bdiA1 HIS 178 HD2 -0.06 0.04 -0.01 -0.04 6.97 6.89 1bdiA1 HIS 178 HE1 0.01 0.16 -0.04 -0.04 7.75 7.84 1bdiA1 ARG 179 H 0.10 -0.17 0.22 -0.55 8.46 8.06 1bdiA1 ARG 179 HA -0.09 0.18 0.59 -0.75 4.34 4.27 1bdiA1 ARG 179 HB2 -0.27 -0.02 -0.02 -0.04 1.90 1.55 1bdiA1 ARG 179 HB3 -0.26 0.02 0.11 -0.04 1.80 1.63 1bdiA1 ARG 179 HG2 -0.47 0.30 -0.25 -0.04 1.67 1.21 1bdiA1 ARG 179 HG3 -1.60 -0.03 -0.27 -0.04 1.67 -0.27 1bdiA1 ARG 179 HD2 -1.09 0.02 -0.05 -0.04 3.22 2.05 1bdiA1 ARG 179 HD3 -0.87 -0.05 -0.02 -0.04 3.22 2.24 1bdiA1 GLU 180 H 0.14 -0.08 0.14 -0.55 8.60 8.25 1bdiA1 GLU 180 HA 0.30 0.26 0.94 -0.75 4.29 5.03 1bdiA1 GLU 180 HB2 0.18 -0.05 0.27 -0.04 2.09 2.46 1bdiA1 GLU 180 HB3 0.17 -0.01 0.16 -0.04 1.99 2.26 1bdiA1 GLU 180 HG2 0.50 0.05 0.00 -0.04 2.34 2.84 1bdiA1 GLU 180 HG3 0.28 0.05 -0.09 -0.04 2.34 2.54 1bdiA1 ILE 181 H 0.19 0.29 -0.01 -0.55 8.25 8.17 1bdiA1 ILE 181 HA -0.08 0.33 1.12 -0.75 4.18 4.79 1bdiA1 ILE 181 HB 0.20 -0.01 -0.13 -0.04 1.89 1.91 1bdiA1 ILE 181 HG12 0.05 0.03 -0.35 -0.04 1.49 1.18 1bdiA1 ILE 181 HG13 0.09 -0.16 -0.62 -0.04 1.21 0.48 1bdiA1 ILE 181 HG23 0.28 0.01 -0.20 -0.04 0.93 0.97 1bdiA1 ILE 181 HD13 0.07 0.02 -0.32 -0.04 0.88 0.61 1bdiA1 GLY 182 H -0.13 0.68 0.52 -0.55 8.43 8.97 1bdiA1 GLY 182 HA2 0.03 0.26 0.98 -0.51 4.01 4.77 1bdiA1 GLY 182 HA3 -0.26 0.04 0.40 -0.51 4.01 3.68 1bdiA1 VAL 183 H -0.03 0.67 0.40 -0.55 8.24 8.73 1bdiA1 VAL 183 HA -0.24 0.26 0.89 -0.75 4.13 4.29 1bdiA1 VAL 183 HB -0.51 0.04 -0.01 -0.04 2.12 1.60 1bdiA1 VAL 183 HG13 0.13 -0.00 -0.19 -0.04 0.97 0.86 1bdiA1 VAL 183 HG23 -0.25 -0.05 -0.30 -0.04 0.95 0.31 1bdiA1 ILE 184 H -0.33 0.51 0.27 -0.55 8.25 8.15 1bdiA1 ILE 184 HA -0.16 0.57 1.13 -0.75 4.18 4.97 1bdiA1 ILE 184 HB -0.22 -0.21 0.23 -0.04 1.89 1.66 1bdiA1 ILE 184 HG12 -0.10 0.03 -0.06 -0.04 1.49 1.32 1bdiA1 ILE 184 HG13 -0.13 0.00 -0.43 -0.04 1.21 0.62 1bdiA1 ILE 184 HG23 -0.16 0.06 -0.16 -0.04 0.93 0.62 1bdiA1 ILE 184 HD13 -0.13 -0.00 -0.15 -0.04 0.88 0.56 1bdiA1 PRO 185 HA -0.37 0.03 0.69 -0.51 4.44 4.28 1bdiA1 PRO 185 HB2 -0.15 0.12 -0.04 -0.04 2.28 2.17 1bdiA1 PRO 185 HB3 -0.16 0.02 -0.01 -0.04 2.02 1.84 1bdiA1 PRO 185 HG2 -0.11 -0.03 -0.12 -0.04 2.03 1.73 1bdiA1 PRO 185 HG3 -0.08 0.08 -0.13 -0.04 2.03 1.87 1bdiA1 PRO 185 HD2 -0.13 0.37 -0.29 -0.04 3.68 3.60 1bdiA1 PRO 185 HD3 -0.14 0.32 -0.26 -0.04 3.65 3.53 1bdiA1 GLY 186 H -0.35 0.17 0.16 -0.55 8.43 7.86 1bdiA1 GLY 186 HA2 -0.64 0.06 0.46 -0.51 4.01 3.38 1bdiA1 GLY 186 HA3 -1.01 -0.00 0.22 -0.51 4.01 2.71 1bdiA1 PRO 187 HA -0.04 0.12 0.41 -0.51 4.44 4.43 1bdiA1 PRO 187 HB2 0.10 -0.09 0.02 -0.04 2.28 2.27 1bdiA1 PRO 187 HB3 0.05 0.08 0.09 -0.04 2.02 2.20 1bdiA1 PRO 187 HG2 0.22 0.01 0.03 -0.04 2.03 2.25 1bdiA1 PRO 187 HG3 0.06 0.12 0.12 -0.04 2.03 2.29 1bdiA1 PRO 187 HD2 -0.45 0.00 0.05 -0.04 3.68 3.24 1bdiA1 PRO 187 HD3 -0.24 0.33 0.14 -0.04 3.65 3.84 1bdiA1 LEU 188 H -0.00 0.23 0.20 -0.55 8.37 8.25 1bdiA1 LEU 188 HA 0.01 0.05 0.54 -0.75 4.35 4.20 1bdiA1 LEU 188 HB2 0.01 0.03 0.10 -0.04 1.64 1.74 1bdiA1 LEU 188 HB3 0.02 0.02 0.16 -0.04 1.64 1.81 1bdiA1 LEU 188 HG -0.02 -0.01 0.08 -0.04 1.64 1.66 1bdiA1 LEU 188 HD13 0.01 0.03 0.01 -0.04 0.93 0.93 1bdiA1 LEU 188 HD23 -0.01 0.01 -0.09 -0.04 0.89 0.76 1bdiA1 GLU 189 H 0.04 0.04 -0.41 -0.55 8.60 7.72 1bdiA1 GLU 189 HA 0.05 0.20 0.55 -0.75 4.29 4.33 1bdiA1 GLU 189 HB2 0.07 -0.02 -0.02 -0.04 2.09 2.08 1bdiA1 GLU 189 HB3 0.06 -0.02 0.17 -0.04 1.99 2.17 1bdiA1 GLU 189 HG2 0.04 0.04 0.02 -0.04 2.34 2.41 1bdiA1 GLU 189 HG3 0.04 0.04 -0.05 -0.04 2.34 2.33 1bdiA1 ARG 190 H 0.08 0.31 -0.68 -0.55 8.46 7.61 1bdiA1 ARG 190 HA 0.15 0.29 0.84 -0.75 4.34 4.86 1bdiA1 ARG 190 HB2 0.16 0.17 -0.02 -0.04 1.90 2.17 1bdiA1 ARG 190 HB3 0.17 -0.18 -0.11 -0.04 1.80 1.63 1bdiA1 ARG 190 HG2 0.16 -0.04 -0.06 -0.04 1.67 1.68 1bdiA1 ARG 190 HG3 0.14 0.22 -0.42 -0.04 1.67 1.57 1bdiA1 ARG 190 HD2 0.14 0.03 -0.16 -0.04 3.22 3.19 1bdiA1 ARG 190 HD3 0.21 -0.01 -0.08 -0.04 3.22 3.30 1bdiA1 ASN 191 H 0.16 0.32 0.16 -0.55 8.53 8.62 1bdiA1 ASN 191 HA 0.09 0.05 0.38 -0.75 4.76 4.53 1bdiA1 ASN 191 HB2 0.14 0.04 0.17 -0.04 2.88 3.19 1bdiA1 ASN 191 HB3 0.14 0.06 0.17 -0.04 2.79 3.12 1bdiA1 ASN 191 HD21 0.09 -0.12 -0.16 -0.04 7.03 6.79 1bdiA1 ASN 191 HD22 0.10 0.06 -0.16 -0.04 7.74 7.70 1bdiA1 THR 192 H 0.07 0.16 -0.03 -0.55 8.28 7.93 1bdiA1 THR 192 HA -0.05 0.06 0.29 -0.75 4.39 3.93 1bdiA1 THR 192 HB -0.14 0.07 0.07 -0.04 4.32 4.27 1bdiA1 THR 192 HG23 -0.10 0.00 0.04 -0.04 1.22 1.12 1bdiA1 GLY 193 H 0.11 -0.05 -1.20 -0.55 8.43 6.74 1bdiA1 GLY 193 HA2 -0.08 -0.10 0.51 -0.51 4.01 3.83 1bdiA1 GLY 193 HA3 0.03 0.36 0.09 -0.51 4.01 3.97 1bdiA1 ALA 194 H 0.04 0.37 0.20 -0.55 8.40 8.46 1bdiA1 ALA 194 HA 0.03 0.01 0.39 -0.75 4.34 4.01 1bdiA1 ALA 194 HB3 0.05 0.04 0.14 -0.04 1.41 1.60 1bdiA1 GLY 195 H 0.07 0.32 0.01 -0.55 8.43 8.29 1bdiA1 GLY 195 HA2 0.17 0.01 0.31 -0.51 4.01 4.00 1bdiA1 GLY 195 HA3 0.13 -0.06 0.20 -0.51 4.01 3.77 1bdiA1 ARG 196 H 0.04 0.39 -0.47 -0.55 8.46 7.87 1bdiA1 ARG 196 HA 0.11 0.40 0.67 -0.75 4.34 4.78 1bdiA1 ARG 196 HB2 -0.07 0.27 0.18 -0.04 1.90 2.24 1bdiA1 ARG 196 HB3 0.05 -0.06 0.07 -0.04 1.80 1.83 1bdiA1 ARG 196 HG2 -0.28 -0.04 0.11 -0.04 1.67 1.42 1bdiA1 ARG 196 HG3 -0.14 -0.19 0.04 -0.04 1.67 1.34 1bdiA1 ARG 196 HD2 -0.32 0.50 0.29 -0.04 3.22 3.65 1bdiA1 ARG 196 HD3 -1.13 -0.01 0.08 -0.04 3.22 2.12 1bdiA1 LEU 197 H 0.04 0.43 -0.05 -0.55 8.37 8.24 1bdiA1 LEU 197 HA 0.18 0.01 0.24 -0.75 4.35 4.02 1bdiA1 LEU 197 HB2 0.00 -0.04 0.06 -0.04 1.64 1.62 1bdiA1 LEU 197 HB3 0.06 0.17 0.16 -0.04 1.64 1.99 1bdiA1 LEU 197 HG 0.12 0.00 -0.45 -0.04 1.64 1.27 1bdiA1 LEU 197 HD13 0.17 -0.01 -0.01 -0.04 0.93 1.03 1bdiA1 LEU 197 HD23 0.04 0.00 -0.07 -0.04 0.89 0.82 1bdiA1 ALA 198 H 0.09 0.63 -0.11 -0.55 8.40 8.46 1bdiA1 ALA 198 HA 0.09 0.03 0.39 -0.75 4.34 4.09 1bdiA1 ALA 198 HB3 0.19 0.01 0.04 -0.04 1.41 1.62 1bdiA1 GLY 199 H -0.20 0.47 -0.10 -0.55 8.43 8.05 1bdiA1 GLY 199 HA2 -1.67 -0.04 0.34 -0.51 4.01 2.12 1bdiA1 GLY 199 HA3 -0.56 0.19 0.46 -0.51 4.01 3.59 1bdiA1 PHE 200 H 0.15 0.47 -0.34 -0.55 8.34 8.07 1bdiA1 PHE 200 HA -0.11 0.08 0.16 -0.75 4.62 3.99 1bdiA1 PHE 200 HB2 0.14 -0.07 0.03 -0.04 3.15 3.20 1bdiA1 PHE 200 HB3 0.11 0.26 0.17 -0.04 3.06 3.56 1bdiA1 PHE 200 HD2 -0.10 0.00 -0.10 -0.04 7.28 7.04 1bdiA1 PHE 200 HE2 0.00 0.02 -0.19 -0.04 7.38 7.17 1bdiA1 PHE 200 HZ 0.05 0.03 -0.23 -0.04 7.32 7.13 1bdiA1 MET 201 H 0.14 0.70 0.06 -0.55 8.47 8.82 1bdiA1 MET 201 HA -0.22 0.02 0.40 -0.75 4.52 3.97 1bdiA1 MET 201 HB2 0.12 0.05 0.10 -0.04 2.15 2.38 1bdiA1 MET 201 HB3 0.04 -0.01 0.02 -0.04 2.03 2.04 1bdiA1 MET 201 HG2 0.05 -0.01 0.00 -0.04 2.63 2.63 1bdiA1 MET 201 HG3 -0.01 -0.02 0.09 -0.04 2.56 2.58 1bdiA1 MET 201 HE3 0.42 -0.05 -0.09 -0.04 2.10 2.34 1bdiA1 LYS 202 H -0.06 0.52 -0.29 -0.55 8.42 8.04 1bdiA1 LYS 202 HA 0.04 0.01 0.38 -0.75 4.32 4.00 1bdiA1 LYS 202 HB2 0.16 -0.05 0.04 -0.04 1.87 1.99 1bdiA1 LYS 202 HB3 0.03 0.10 0.12 -0.04 1.79 2.00 1bdiA1 LYS 202 HG2 0.57 0.00 -0.07 -0.04 1.46 1.92 1bdiA1 LYS 202 HG3 0.28 -0.01 -0.78 -0.04 1.46 0.90 1bdiA1 LYS 202 HD2 0.23 -0.04 -0.04 -0.04 1.69 1.79 1bdiA1 LYS 202 HD3 0.03 -0.01 -0.07 -0.04 1.68 1.59 1bdiA1 LYS 202 HE2 0.08 -0.00 -0.05 -0.04 2.99 2.98 1bdiA1 LYS 202 HE3 0.16 0.02 -0.11 -0.04 2.99 3.02 1bdiA1 ALA 203 H -0.02 0.43 -0.01 -0.55 8.40 8.25 1bdiA1 ALA 203 HA -0.20 0.02 0.37 -0.75 4.34 3.78 1bdiA1 ALA 203 HB3 -0.65 0.03 0.12 -0.04 1.41 0.86 1bdiA1 MET 204 H -0.30 0.32 -0.57 -0.55 8.47 7.38 1bdiA1 MET 204 HA -0.22 0.02 0.37 -0.75 4.52 3.94 1bdiA1 MET 204 HB2 -0.43 0.09 0.11 -0.04 2.15 1.88 1bdiA1 MET 204 HB3 -0.16 0.08 0.00 -0.04 2.03 1.91 1bdiA1 MET 204 HG2 -0.25 -0.06 -0.14 -0.04 2.63 2.14 1bdiA1 MET 204 HG3 -0.16 -0.02 -0.13 -0.04 2.56 2.21 1bdiA1 MET 204 HE3 -0.05 0.00 -0.19 -0.04 2.10 1.82 1bdiA1 GLU 205 H -0.07 0.59 0.15 -0.55 8.60 8.72 1bdiA1 GLU 205 HA -0.03 0.07 0.46 -0.75 4.29 4.04 1bdiA1 GLU 205 HB2 0.01 0.03 0.05 -0.04 2.09 2.15 1bdiA1 GLU 205 HB3 0.00 -0.06 0.09 -0.04 1.99 1.98 1bdiA1 GLU 205 HG2 -0.03 0.14 0.19 -0.04 2.34 2.60 1bdiA1 GLU 205 HG3 0.01 -0.09 0.03 -0.04 2.34 2.25 1bdiA1 GLU 206 H -0.02 0.71 -0.23 -0.55 8.60 8.51 1bdiA1 GLU 206 HA 0.01 -0.02 0.36 -0.75 4.29 3.89 1bdiA1 GLU 206 HB2 -0.01 0.19 0.11 -0.04 2.09 2.34 1bdiA1 GLU 206 HB3 0.01 -0.03 -0.02 -0.04 1.99 1.91 1bdiA1 GLU 206 HG2 0.07 -0.05 0.02 -0.04 2.34 2.34 1bdiA1 GLU 206 HG3 0.10 0.02 -0.04 -0.04 2.34 2.38 1bdiA1 ALA 207 H -0.08 0.33 -0.59 -0.55 8.40 7.52 1bdiA1 ALA 207 HA -0.05 0.16 0.87 -0.75 4.34 4.57 1bdiA1 ALA 207 HB3 -0.10 -0.02 0.08 -0.04 1.41 1.33 1bdiA1 MET 208 H -0.04 0.38 -0.32 -0.55 8.47 7.94 1bdiA1 MET 208 HA -0.03 -0.02 0.31 -0.75 4.52 4.03 1bdiA1 MET 208 HB2 -0.04 0.25 0.08 -0.04 2.15 2.39 1bdiA1 MET 208 HB3 -0.03 -0.11 0.17 -0.04 2.03 2.02 1bdiA1 MET 208 HG2 -0.02 0.09 -0.08 -0.04 2.63 2.58 1bdiA1 MET 208 HG3 -0.02 0.04 -0.37 -0.04 2.56 2.17 1bdiA1 MET 208 HE3 -0.01 -0.00 -0.03 -0.04 2.10 2.01 1bdiA1 ILE 209 H -0.07 0.48 -0.14 -0.55 8.25 7.97 1bdiA1 ILE 209 HA -0.04 0.13 0.61 -0.75 4.18 4.12 1bdiA1 ILE 209 HB -0.10 -0.02 0.08 -0.04 1.89 1.81 1bdiA1 ILE 209 HG12 -0.05 -0.10 -0.03 -0.04 1.49 1.26 1bdiA1 ILE 209 HG13 -0.07 0.08 0.11 -0.04 1.21 1.29 1bdiA1 ILE 209 HG23 -0.00 -0.05 -0.41 -0.04 0.93 0.42 1bdiA1 ILE 209 HD13 -0.13 0.04 -0.03 -0.04 0.88 0.73 1bdiA1 LYS 210 H 0.01 0.25 0.06 -0.55 8.42 8.19 1bdiA1 LYS 210 HA 0.01 0.11 0.74 -0.75 4.32 4.42 1bdiA1 LYS 210 HB2 -0.00 -0.03 -0.07 -0.04 1.87 1.73 1bdiA1 LYS 210 HB3 -0.00 0.04 -0.11 -0.04 1.79 1.67 1bdiA1 LYS 210 HG2 0.00 -0.02 0.19 -0.04 1.46 1.60 1bdiA1 LYS 210 HG3 -0.01 -0.03 0.03 -0.04 1.46 1.42 1bdiA1 LYS 210 HD2 -0.01 0.04 0.07 -0.04 1.69 1.76 1bdiA1 LYS 210 HD3 -0.01 -0.08 0.18 -0.04 1.68 1.72 1bdiA1 LYS 210 HE2 0.02 -0.05 0.09 -0.04 2.99 3.00 1bdiA1 LYS 210 HE3 0.00 0.05 0.10 -0.04 2.99 3.10 1bdiA1 VAL 211 H 0.06 0.12 -0.02 -0.55 8.24 7.84 1bdiA1 VAL 211 HA 0.19 0.24 0.79 -0.75 4.13 4.59 1bdiA1 VAL 211 HB 0.28 0.24 0.07 -0.04 2.12 2.67 1bdiA1 VAL 211 HG13 0.17 -0.03 -0.08 -0.04 0.97 0.99 1bdiA1 VAL 211 HG23 0.23 -0.01 -0.21 -0.04 0.95 0.92 1bdiA1 PRO 212 HA -0.06 0.04 0.50 -0.51 4.44 4.40 1bdiA1 PRO 212 HB2 -0.39 -0.10 -0.00 -0.04 2.28 1.75 1bdiA1 PRO 212 HB3 -0.33 0.09 0.12 -0.04 2.02 1.86 1bdiA1 PRO 212 HG2 -0.29 -0.04 0.06 -0.04 2.03 1.73 1bdiA1 PRO 212 HG3 -1.27 0.10 0.06 -0.04 2.03 0.87 1bdiA1 PRO 212 HD2 0.46 0.16 0.26 -0.04 3.68 4.51 1bdiA1 PRO 212 HD3 0.10 0.30 0.35 -0.04 3.65 4.36 1bdiA1 GLU 213 H -0.02 0.17 0.18 -0.55 8.60 8.38 1bdiA1 GLU 213 HA 0.06 0.11 0.36 -0.75 4.29 4.07 1bdiA1 GLU 213 HB2 0.02 0.02 0.15 -0.04 2.09 2.24 1bdiA1 GLU 213 HB3 0.02 0.03 0.13 -0.04 1.99 2.13 1bdiA1 GLU 213 HG2 -0.00 0.02 0.08 -0.04 2.34 2.39 1bdiA1 GLU 213 HG3 -0.02 -0.06 0.10 -0.04 2.34 2.32 1bdiA1 SER 214 H -0.06 0.05 -0.44 -0.55 8.46 7.47 1bdiA1 SER 214 HA 0.05 0.11 0.48 -0.75 4.49 4.38 1bdiA1 SER 214 HB2 0.02 0.08 0.12 -0.04 3.95 4.13 1bdiA1 SER 214 HB3 -0.05 -0.08 0.06 -0.04 3.93 3.81 1bdiA1 TRP 215 H 0.21 0.45 -0.58 -0.55 7.97 7.51 1bdiA1 TRP 215 HA -0.02 0.21 0.80 -0.75 4.62 4.85 1bdiA1 TRP 215 HB2 0.00 0.24 0.11 -0.04 3.23 3.54 1bdiA1 TRP 215 HB3 0.00 -0.08 0.20 -0.04 3.23 3.31 1bdiA1 TRP 215 HD1 -0.03 0.38 -0.22 -0.04 7.22 7.31 1bdiA1 TRP 215 HE1 -0.07 0.34 0.06 -0.04 10.20 10.49 1bdiA1 TRP 215 HE3 -0.01 0.10 0.01 -0.04 7.59 7.64 1bdiA1 TRP 215 HZ2 -0.47 0.02 -0.80 -0.04 7.44 6.16 1bdiA1 TRP 215 HZ3 -0.06 -0.10 -0.04 -0.04 7.13 6.88 1bdiA1 TRP 215 HH2 -0.57 0.04 -0.35 -0.04 7.19 6.28 1bdiA1 ILE 216 H 0.14 0.42 -0.20 -0.55 8.25 8.06 1bdiA1 ILE 216 HA 0.03 0.25 1.12 -0.75 4.18 4.83 1bdiA1 ILE 216 HB 0.06 -0.02 0.10 -0.04 1.89 1.99 1bdiA1 ILE 216 HG12 0.04 0.02 0.05 -0.04 1.49 1.56 1bdiA1 ILE 216 HG13 0.01 -0.06 -0.14 -0.04 1.21 0.98 1bdiA1 ILE 216 HG23 0.13 0.01 -0.23 -0.04 0.93 0.80 1bdiA1 ILE 216 HD13 0.06 -0.02 -0.04 -0.04 0.88 0.84 1bdiA1 VAL 217 H -0.04 0.55 0.27 -0.55 8.24 8.47 1bdiA1 VAL 217 HA -0.01 0.15 1.09 -0.75 4.13 4.60 1bdiA1 VAL 217 HB -0.04 -0.10 0.00 -0.04 2.12 1.94 1bdiA1 VAL 217 HG13 -0.01 0.03 0.01 -0.04 0.97 0.96 1bdiA1 VAL 217 HG23 0.01 0.06 -0.32 -0.04 0.95 0.66 1bdiA1 GLN 218 H -0.03 0.15 0.15 -0.55 8.47 8.19 1bdiA1 GLN 218 HA -0.10 0.10 0.43 -0.75 4.36 4.03 1bdiA1 GLN 218 HB2 -0.03 0.01 0.15 -0.04 2.15 2.23 1bdiA1 GLN 218 HB3 -0.05 -0.01 -0.16 -0.04 2.02 1.75 1bdiA1 GLN 218 HG2 -0.03 0.03 0.01 -0.04 2.40 2.36 1bdiA1 GLN 218 HG3 -0.03 -0.06 -0.00 -0.04 2.39 2.26 1bdiA1 GLN 218 HE21 -0.07 0.30 -0.07 -0.04 6.97 7.09 1bdiA1 GLN 218 HE22 -0.04 -0.02 -0.03 -0.04 7.69 7.57 1bdiA1 GLY 219 H -0.18 0.78 0.34 -0.55 8.43 8.83 1bdiA1 GLY 219 HA2 -0.08 0.20 0.78 -0.51 4.01 4.40 1bdiA1 GLY 219 HA3 -0.16 -0.09 0.21 -0.51 4.01 3.46 1bdiA1 ASP 220 H -0.06 0.03 0.15 -0.55 8.40 7.97 1bdiA1 ASP 220 HA -0.05 0.26 0.90 -0.75 4.63 4.98 1bdiA1 ASP 220 HB2 0.07 0.04 0.18 -0.04 2.71 2.96 1bdiA1 ASP 220 HB3 0.01 0.14 -0.03 -0.04 2.70 2.78 1bdiA1 PHE 221 H -0.20 0.13 -0.07 -0.55 8.34 7.66 1bdiA1 PHE 221 HA -0.08 0.00 0.21 -0.75 4.62 4.00 1bdiA1 PHE 221 HB2 -0.04 0.38 0.25 -0.04 3.15 3.70 1bdiA1 PHE 221 HB3 -0.10 -0.11 0.17 -0.04 3.06 2.98 1bdiA1 PHE 221 HD2 -0.12 -0.01 -0.10 -0.04 7.28 7.01 1bdiA1 PHE 221 HE2 -0.19 0.10 -0.11 -0.04 7.38 7.14 1bdiA1 PHE 221 HZ -0.21 0.05 -0.37 -0.04 7.32 6.75 1bdiA1 GLU 222 H 0.06 -0.01 -0.34 -0.55 8.60 7.76 1bdiA1 GLU 222 HA 0.08 0.28 0.93 -0.75 4.29 4.83 1bdiA1 GLU 222 HB2 0.06 -0.05 0.05 -0.04 2.09 2.12 1bdiA1 GLU 222 HB3 0.07 0.06 0.04 -0.04 1.99 2.11 1bdiA1 GLU 222 HG2 0.14 -0.01 -0.36 -0.04 2.34 2.06 1bdiA1 GLU 222 HG3 0.12 0.09 -0.06 -0.04 2.34 2.44 1bdiA1 PRO 223 HA 0.04 0.05 0.38 -0.51 4.44 4.40 1bdiA1 PRO 223 HB2 0.02 0.13 -0.01 -0.04 2.28 2.38 1bdiA1 PRO 223 HB3 0.02 0.16 0.09 -0.04 2.02 2.25 1bdiA1 PRO 223 HG2 0.02 0.10 0.04 -0.04 2.03 2.15 1bdiA1 PRO 223 HG3 0.03 0.09 0.07 -0.04 2.03 2.18 1bdiA1 PRO 223 HD2 0.05 0.11 0.03 -0.04 3.68 3.83 1bdiA1 PRO 223 HD3 0.06 0.17 0.22 -0.04 3.65 4.07 1bdiA1 GLU 224 H 0.03 0.09 -0.36 -0.55 8.60 7.81 1bdiA1 GLU 224 HA 0.02 0.13 0.30 -0.75 4.29 3.98 1bdiA1 GLU 224 HB2 -0.02 0.05 0.07 -0.04 2.09 2.15 1bdiA1 GLU 224 HB3 0.01 -0.05 0.05 -0.04 1.99 1.97 1bdiA1 GLU 224 HG2 -0.00 0.03 -0.09 -0.04 2.34 2.24 1bdiA1 GLU 224 HG3 0.02 -0.04 -0.07 -0.04 2.34 2.20 1bdiA1 SER 225 H 0.03 0.30 -0.08 -0.55 8.46 8.16 1bdiA1 SER 225 HA 0.02 0.14 0.40 -0.75 4.49 4.30 1bdiA1 SER 225 HB2 -0.03 0.16 0.18 -0.04 3.95 4.21 1bdiA1 SER 225 HB3 0.00 -0.02 0.17 -0.04 3.93 4.05 1bdiA1 GLY 226 H 0.02 0.19 -0.30 -0.55 8.43 7.80 1bdiA1 GLY 226 HA2 -0.04 0.04 0.38 -0.51 4.01 3.88 1bdiA1 GLY 226 HA3 0.00 0.09 0.34 -0.51 4.01 3.93 1bdiA1 TYR 227 H 0.15 0.55 -0.08 -0.55 8.29 8.36 1bdiA1 TYR 227 HA -0.03 0.07 0.17 -0.75 4.56 4.01 1bdiA1 TYR 227 HB2 -0.02 -0.03 0.11 -0.04 3.06 3.08 1bdiA1 TYR 227 HB3 -0.02 0.05 0.21 -0.04 2.98 3.18 1bdiA1 TYR 227 HD2 -0.02 0.01 -0.07 -0.04 7.15 7.03 1bdiA1 TYR 227 HE2 -0.01 0.03 -0.08 -0.04 6.85 6.74 1bdiA1 ARG 228 H 0.18 0.45 -0.04 -0.55 8.46 8.50 1bdiA1 ARG 228 HA 0.10 0.03 0.26 -0.75 4.34 3.98 1bdiA1 ARG 228 HB2 0.05 0.00 0.13 -0.04 1.90 2.03 1bdiA1 ARG 228 HB3 0.04 0.03 -0.02 -0.04 1.80 1.80 1bdiA1 ARG 228 HG2 0.05 0.01 0.01 -0.04 1.67 1.69 1bdiA1 ARG 228 HG3 0.12 -0.01 0.03 -0.04 1.67 1.77 1bdiA1 ARG 228 HD2 0.05 -0.01 0.02 -0.04 3.22 3.24 1bdiA1 ARG 228 HD3 0.04 -0.02 -0.11 -0.04 3.22 3.09 1bdiA1 ALA 229 H -0.01 0.50 -0.24 -0.55 8.40 8.11 1bdiA1 ALA 229 HA -0.02 0.02 0.33 -0.75 4.34 3.92 1bdiA1 ALA 229 HB3 -0.06 -0.00 0.02 -0.04 1.41 1.33 1bdiA1 MET 230 H -0.08 0.58 -0.00 -0.55 8.47 8.42 1bdiA1 MET 230 HA -0.11 -0.02 0.31 -0.75 4.52 3.95 1bdiA1 MET 230 HB2 -0.11 -0.09 0.14 -0.04 2.15 2.04 1bdiA1 MET 230 HB3 -0.17 0.07 0.10 -0.04 2.03 1.99 1bdiA1 MET 230 HG2 -0.12 0.22 0.01 -0.04 2.63 2.71 1bdiA1 MET 230 HG3 -0.13 0.01 -0.17 -0.04 2.56 2.24 1bdiA1 MET 230 HE3 -0.08 0.01 -0.17 -0.04 2.10 1.81 1bdiA1 GLN 231 H -0.13 0.59 -0.27 -0.55 8.47 8.12 1bdiA1 GLN 231 HA -0.11 0.00 0.22 -0.75 4.36 3.73 1bdiA1 GLN 231 HB2 -0.21 -0.09 -0.02 -0.04 2.15 1.79 1bdiA1 GLN 231 HB3 -0.07 0.08 0.06 -0.04 2.02 2.05 1bdiA1 GLN 231 HG2 -0.00 0.06 -0.23 -0.04 2.40 2.19 1bdiA1 GLN 231 HG3 -0.02 0.00 -0.08 -0.04 2.39 2.24 1bdiA1 GLN 231 HE21 0.11 -0.09 -0.05 -0.04 6.97 6.91 1bdiA1 GLN 231 HE22 0.05 0.05 -0.04 -0.04 7.69 7.71 1bdiA1 GLN 232 H -0.03 0.68 -0.07 -0.55 8.47 8.51 1bdiA1 GLN 232 HA 0.01 -0.03 0.33 -0.75 4.36 3.92 1bdiA1 GLN 232 HB2 -0.00 0.05 0.17 -0.04 2.15 2.33 1bdiA1 GLN 232 HB3 0.01 0.01 0.00 -0.04 2.02 2.01 1bdiA1 GLN 232 HG2 0.03 0.05 0.05 -0.04 2.40 2.49 1bdiA1 GLN 232 HG3 0.02 -0.07 0.03 -0.04 2.39 2.32 1bdiA1 GLN 232 HE21 0.01 -0.07 -0.01 -0.04 6.97 6.86 1bdiA1 GLN 232 HE22 0.02 -0.03 -0.02 -0.04 7.69 7.61 1bdiA1 ILE 233 H -0.04 0.56 -0.18 -0.55 8.25 8.03 1bdiA1 ILE 233 HA 0.04 0.07 0.32 -0.75 4.18 3.85 1bdiA1 ILE 233 HB -0.13 -0.01 0.15 -0.04 1.89 1.87 1bdiA1 ILE 233 HG12 -0.21 -0.05 -0.04 -0.04 1.49 1.14 1bdiA1 ILE 233 HG13 -0.01 0.04 -0.09 -0.04 1.21 1.10 1bdiA1 ILE 233 HG23 -0.34 -0.01 -0.21 -0.04 0.93 0.33 1bdiA1 ILE 233 HD13 -0.10 0.01 -0.27 -0.04 0.88 0.48 1bdiA1 LEU 234 H -0.08 0.50 0.09 -0.55 8.37 8.33 1bdiA1 LEU 234 HA -0.05 0.03 0.39 -0.75 4.35 3.97 1bdiA1 LEU 234 HB2 -0.05 0.00 -0.07 -0.04 1.64 1.48 1bdiA1 LEU 234 HB3 -0.05 -0.02 0.07 -0.04 1.64 1.59 1bdiA1 LEU 234 HG -0.10 0.16 0.16 -0.04 1.64 1.82 1bdiA1 LEU 234 HD13 -0.10 -0.04 -0.19 -0.04 0.93 0.55 1bdiA1 LEU 234 HD23 -0.12 -0.02 -0.08 -0.04 0.89 0.64 1bdiA1 SER 235 H -0.01 0.40 -0.76 -0.55 8.46 7.55 1bdiA1 SER 235 HA 0.01 -0.01 0.50 -0.75 4.49 4.24 1bdiA1 SER 235 HB2 -0.00 0.63 0.15 -0.04 3.95 4.69 1bdiA1 SER 235 HB3 0.02 -0.09 0.25 -0.04 3.93 4.08 1bdiA1 GLN 236 H 0.06 0.51 -0.29 -0.55 8.47 8.20 1bdiA1 GLN 236 HA 0.07 -0.04 0.50 -0.75 4.36 4.14 1bdiA1 GLN 236 HB2 0.09 -0.17 0.16 -0.04 2.15 2.19 1bdiA1 GLN 236 HB3 0.09 0.25 -0.57 -0.04 2.02 1.75 1bdiA1 GLN 236 HG2 0.23 0.33 0.02 -0.04 2.40 2.94 1bdiA1 GLN 236 HG3 0.24 -0.00 -0.14 -0.04 2.39 2.45 1bdiA1 GLN 236 HE21 0.18 -0.03 0.05 -0.04 6.97 7.13 1bdiA1 GLN 236 HE22 0.15 0.33 0.03 -0.04 7.69 8.16 1bdiA1 PRO 237 HA 0.08 0.00 0.36 -0.51 4.44 4.37 1bdiA1 PRO 237 HB2 0.07 0.01 0.03 -0.04 2.28 2.36 1bdiA1 PRO 237 HB3 0.05 -0.02 0.15 -0.04 2.02 2.16 1bdiA1 PRO 237 HG2 0.10 -0.01 0.09 -0.04 2.03 2.16 1bdiA1 PRO 237 HG3 0.05 0.02 0.10 -0.04 2.03 2.16 1bdiA1 PRO 237 HD2 0.16 0.50 -0.58 -0.04 3.68 3.72 1bdiA1 PRO 237 HD3 0.08 0.19 0.18 -0.04 3.65 4.07 1bdiA1 HIS 238 H 0.21 0.09 -0.10 -0.55 8.41 8.06 1bdiA1 HIS 238 HA 0.15 0.12 0.87 -0.75 4.63 5.02 1bdiA1 HIS 238 HB2 0.03 -0.07 0.01 -0.04 3.26 3.20 1bdiA1 HIS 238 HB3 -0.00 -0.04 0.06 -0.04 3.20 3.18 1bdiA1 HIS 238 HD2 0.17 0.05 0.13 -0.04 6.97 7.27 1bdiA1 HIS 238 HE1 0.01 -0.03 -0.03 -0.04 7.75 7.66 1bdiA1 ARG 239 H 0.25 0.19 0.20 -0.55 8.46 8.54 1bdiA1 ARG 239 HA 0.35 0.17 0.80 -0.75 4.34 4.91 1bdiA1 ARG 239 HB2 -0.14 -0.02 0.01 -0.04 1.90 1.71 1bdiA1 ARG 239 HB3 0.07 0.22 -0.08 -0.04 1.80 1.96 1bdiA1 ARG 239 HG2 0.10 0.02 0.02 -0.04 1.67 1.77 1bdiA1 ARG 239 HG3 0.04 -0.04 0.06 -0.04 1.67 1.68 1bdiA1 ARG 239 HD2 0.01 -0.07 0.02 -0.04 3.22 3.14 1bdiA1 ARG 239 HD3 -0.05 -0.04 -0.00 -0.04 3.22 3.09 1bdiA1 PRO 240 HA -0.44 0.02 0.45 -0.51 4.44 3.96 1bdiA1 PRO 240 HB2 -0.52 -0.08 0.11 -0.04 2.28 1.75 1bdiA1 PRO 240 HB3 -1.46 -0.03 -0.32 -0.04 2.02 0.18 1bdiA1 PRO 240 HG2 -0.61 -0.01 -0.14 -0.04 2.03 1.22 1bdiA1 PRO 240 HG3 -1.45 0.03 -0.05 -0.04 2.03 0.51 1bdiA1 PRO 240 HD2 -0.48 0.13 -0.02 -0.04 3.68 3.28 1bdiA1 PRO 240 HD3 -1.08 0.22 0.13 -0.04 3.65 2.88 1bdiA1 THR 241 H -0.09 0.57 0.44 -0.55 8.28 8.66 1bdiA1 THR 241 HA -0.01 0.31 0.89 -0.75 4.39 4.82 1bdiA1 THR 241 HB 0.11 0.09 0.22 -0.04 4.32 4.70 1bdiA1 THR 241 HG23 0.10 0.02 0.12 -0.04 1.22 1.42 1bdiA1 ALA 242 H -0.17 0.22 0.22 -0.55 8.40 8.13 1bdiA1 ALA 242 HA -0.17 0.22 0.79 -0.75 4.34 4.43 1bdiA1 ALA 242 HB3 -0.39 0.01 -0.13 -0.04 1.41 0.85 1bdiA1 VAL 243 H -0.11 0.64 0.26 -0.55 8.24 8.48 1bdiA1 VAL 243 HA -0.11 0.22 1.20 -0.75 4.13 4.69 1bdiA1 VAL 243 HB -0.10 -0.01 0.05 -0.04 2.12 2.03 1bdiA1 VAL 243 HG13 -0.14 -0.04 -0.37 -0.04 0.97 0.38 1bdiA1 VAL 243 HG23 -0.19 0.01 -0.27 -0.04 0.95 0.46 1bdiA1 PHE 244 H -0.06 0.94 0.38 -0.55 8.34 9.04 1bdiA1 PHE 244 HA -0.14 0.21 0.96 -0.75 4.62 4.89 1bdiA1 PHE 244 HB2 -0.31 0.03 -0.03 -0.04 3.15 2.80 1bdiA1 PHE 244 HB3 -0.78 0.04 0.17 -0.04 3.06 2.46 1bdiA1 PHE 244 HD2 -0.76 0.10 -0.06 -0.04 7.28 6.52 1bdiA1 PHE 244 HE2 0.00 0.02 -0.29 -0.04 7.38 7.07 1bdiA1 PHE 244 HZ 0.21 -0.06 -0.20 -0.04 7.32 7.23 1bdiA1 CYS 245 H 0.04 0.77 0.31 -0.55 8.50 9.08 1bdiA1 CYS 245 HA -0.41 0.16 0.96 -0.75 4.58 4.54 1bdiA1 CYS 245 HB2 -0.10 0.13 -0.08 -0.04 2.97 2.89 1bdiA1 CYS 245 HB3 -0.06 -0.12 0.12 -0.04 2.97 2.88 1bdiA1 GLY 246 H -0.56 0.98 0.34 -0.55 8.43 8.65 1bdiA1 GLY 246 HA2 -0.56 0.05 0.33 -0.51 4.01 3.31 1bdiA1 GLY 246 HA3 -0.44 -0.07 0.38 -0.51 4.01 3.37 1bdiA1 GLY 247 H -0.14 0.11 -0.42 -0.55 8.43 7.43 1bdiA1 GLY 247 HA2 0.08 0.59 0.79 -0.51 4.01 4.96 1bdiA1 GLY 247 HA3 0.12 -0.09 0.39 -0.51 4.01 3.92 1bdiA1 ASP 248 H 0.07 0.45 0.21 -0.55 8.40 8.58 1bdiA1 ASP 248 HA 0.08 0.13 0.43 -0.75 4.63 4.52 1bdiA1 ASP 248 HB2 0.02 -0.03 0.12 -0.04 2.71 2.78 1bdiA1 ASP 248 HB3 -0.12 0.13 0.05 -0.04 2.70 2.72 1bdiA1 ILE 249 H 0.11 0.11 -0.06 -0.55 8.25 7.86 1bdiA1 ILE 249 HA 0.24 0.20 0.54 -0.75 4.18 4.40 1bdiA1 ILE 249 HB 0.09 0.14 0.10 -0.04 1.89 2.18 1bdiA1 ILE 249 HG12 0.09 -0.12 0.12 -0.04 1.49 1.54 1bdiA1 ILE 249 HG13 0.08 -0.03 0.12 -0.04 1.21 1.34 1bdiA1 ILE 249 HG23 0.07 0.01 0.04 -0.04 0.93 1.01 1bdiA1 ILE 249 HD13 0.18 0.03 -0.00 -0.04 0.88 1.04 1bdiA1 MET 250 H 0.07 0.13 -0.24 -0.55 8.47 7.89 1bdiA1 MET 250 HA 0.02 -0.01 0.16 -0.75 4.52 3.94 1bdiA1 MET 250 HB2 -0.03 0.04 0.01 -0.04 2.15 2.13 1bdiA1 MET 250 HB3 -0.07 0.15 -0.17 -0.04 2.03 1.90 1bdiA1 MET 250 HG2 -0.06 0.07 -0.16 -0.04 2.63 2.44 1bdiA1 MET 250 HG3 -0.02 -0.15 -0.39 -0.04 2.56 1.96 1bdiA1 MET 250 HE3 -0.27 0.04 -0.21 -0.04 2.10 1.62 1bdiA1 ALA 251 H 0.07 0.34 -0.31 -0.55 8.40 7.96 1bdiA1 ALA 251 HA 0.02 0.09 0.30 -0.75 4.34 4.00 1bdiA1 ALA 251 HB3 0.12 0.08 0.02 -0.04 1.41 1.59 1bdiA1 MET 252 H 0.23 0.40 -0.21 -0.55 8.47 8.34 1bdiA1 MET 252 HA -0.05 0.08 0.39 -0.75 4.52 4.19 1bdiA1 MET 252 HB2 -1.10 -0.00 0.13 -0.04 2.15 1.14 1bdiA1 MET 252 HB3 0.08 -0.03 0.26 -0.04 2.03 2.30 1bdiA1 MET 252 HG2 -0.05 -0.01 0.05 -0.04 2.63 2.58 1bdiA1 MET 252 HG3 -0.13 0.03 -0.42 -0.04 2.56 2.00 1bdiA1 MET 252 HE3 -1.01 -0.00 0.02 -0.04 2.10 1.06 1bdiA1 GLY 253 H 0.04 0.19 -0.68 -0.55 8.43 7.43 1bdiA1 GLY 253 HA2 0.06 0.01 0.41 -0.51 4.01 3.98 1bdiA1 GLY 253 HA3 0.06 -0.01 0.39 -0.51 4.01 3.94 1bdiA1 ALA 254 H 0.00 0.59 0.03 -0.55 8.40 8.47 1bdiA1 ALA 254 HA -0.09 0.06 0.18 -0.75 4.34 3.74 1bdiA1 ALA 254 HB3 -0.05 0.01 0.02 -0.04 1.41 1.35 1bdiA1 LEU 255 H 0.00 0.50 -0.54 -0.55 8.37 7.79 1bdiA1 LEU 255 HA -0.02 0.05 0.31 -0.75 4.35 3.94 1bdiA1 LEU 255 HB2 0.01 0.04 0.13 -0.04 1.64 1.78 1bdiA1 LEU 255 HB3 -0.01 0.02 0.02 -0.04 1.64 1.62 1bdiA1 LEU 255 HG 0.04 0.23 -0.01 -0.04 1.64 1.85 1bdiA1 LEU 255 HD13 0.03 -0.01 -0.06 -0.04 0.93 0.84 1bdiA1 LEU 255 HD23 0.16 -0.05 -0.15 -0.04 0.89 0.82 1bdiA1 CYS 256 H -0.01 0.37 -0.03 -0.55 8.50 8.28 1bdiA1 CYS 256 HA 0.01 0.03 0.42 -0.75 4.58 4.29 1bdiA1 CYS 256 HB2 0.04 0.01 0.19 -0.04 2.97 3.16 1bdiA1 CYS 256 HB3 0.15 0.13 0.26 -0.04 2.97 3.47 1bdiA1 ALA 257 H -0.19 0.34 -0.06 -0.55 8.40 7.95 1bdiA1 ALA 257 HA -0.37 -0.03 0.33 -0.75 4.34 3.52 1bdiA1 ALA 257 HB3 -1.01 0.00 0.01 -0.04 1.41 0.37 1bdiA1 ALA 258 H -0.13 0.47 -0.33 -0.55 8.40 7.86 1bdiA1 ALA 258 HA -0.09 0.02 0.32 -0.75 4.34 3.84 1bdiA1 ALA 258 HB3 -0.06 0.04 -0.02 -0.04 1.41 1.33 1bdiA1 ASP 259 H -0.05 0.48 -0.17 -0.55 8.40 8.12 1bdiA1 ASP 259 HA -0.01 0.14 0.52 -0.75 4.63 4.52 1bdiA1 ASP 259 HB2 -0.01 -0.01 0.14 -0.04 2.71 2.79 1bdiA1 ASP 259 HB3 -0.00 0.30 0.34 -0.04 2.70 3.29 1bdiA1 GLU 260 H -0.02 0.49 0.03 -0.55 8.60 8.55 1bdiA1 GLU 260 HA 0.02 0.01 0.42 -0.75 4.29 3.99 1bdiA1 GLU 260 HB2 0.04 0.05 -0.00 -0.04 2.09 2.14 1bdiA1 GLU 260 HB3 0.07 -0.06 0.10 -0.04 1.99 2.06 1bdiA1 GLU 260 HG2 0.06 0.11 -0.02 -0.04 2.34 2.44 1bdiA1 GLU 260 HG3 0.13 -0.11 -0.24 -0.04 2.34 2.08 1bdiA1 MET 261 H -0.04 0.30 -0.81 -0.55 8.47 7.37 1bdiA1 MET 261 HA -0.01 0.10 0.75 -0.75 4.52 4.60 1bdiA1 MET 261 HB2 -0.05 0.05 0.06 -0.04 2.15 2.17 1bdiA1 MET 261 HB3 -0.03 -0.03 0.13 -0.04 2.03 2.06 1bdiA1 MET 261 HG2 -0.04 -0.05 -0.13 -0.04 2.63 2.37 1bdiA1 MET 261 HG3 -0.10 0.33 -0.07 -0.04 2.56 2.68 1bdiA1 MET 261 HE3 -0.03 0.01 -0.10 -0.04 2.10 1.94 1bdiA1 GLY 262 H -0.01 0.37 -0.43 -0.55 8.43 7.82 1bdiA1 GLY 262 HA2 -0.00 0.03 0.34 -0.51 4.01 3.86 1bdiA1 GLY 262 HA3 -0.00 -0.06 0.31 -0.51 4.01 3.74 1bdiA1 LEU 263 H -0.02 0.53 -0.23 -0.55 8.37 8.09 1bdiA1 LEU 263 HA -0.01 0.07 0.64 -0.75 4.35 4.29 1bdiA1 LEU 263 HB2 -0.03 0.09 0.03 -0.04 1.64 1.69 1bdiA1 LEU 263 HB3 -0.02 -0.08 -0.13 -0.04 1.64 1.36 1bdiA1 LEU 263 HG -0.02 -0.03 0.00 -0.04 1.64 1.56 1bdiA1 LEU 263 HD13 -0.01 0.07 -0.17 -0.04 0.93 0.78 1bdiA1 LEU 263 HD23 -0.04 0.00 -0.04 -0.04 0.89 0.78 1bdiA1 ARG 264 H -0.00 0.11 0.15 -0.55 8.46 8.17 1bdiA1 ARG 264 HA -0.00 0.27 0.92 -0.75 4.34 4.77 1bdiA1 ARG 264 HB2 0.00 0.05 0.08 -0.04 1.90 2.00 1bdiA1 ARG 264 HB3 0.01 -0.16 -0.09 -0.04 1.80 1.52 1bdiA1 ARG 264 HG2 0.00 0.10 -0.14 -0.04 1.67 1.59 1bdiA1 ARG 264 HG3 0.01 -0.00 -0.05 -0.04 1.67 1.59 1bdiA1 ARG 264 HD2 0.01 -0.03 -0.02 -0.04 3.22 3.14 1bdiA1 ARG 264 HD3 0.01 0.06 0.04 -0.04 3.22 3.29 1bdiA1 VAL 265 H 0.01 0.31 0.17 -0.55 8.24 8.17 1bdiA1 VAL 265 HA 0.01 0.32 1.04 -0.75 4.13 4.75 1bdiA1 VAL 265 HB 0.01 -0.01 0.16 -0.04 2.12 2.24 1bdiA1 VAL 265 HG13 0.01 0.08 0.09 -0.04 0.97 1.11 1bdiA1 VAL 265 HG23 -0.01 0.03 -0.20 -0.04 0.95 0.73 1bdiA1 PRO 266 HA 0.01 0.41 0.48 -0.51 4.44 4.84 1bdiA1 PRO 266 HB2 0.04 -0.05 -0.21 -0.04 2.28 2.01 1bdiA1 PRO 266 HB3 0.03 0.13 -0.42 -0.04 2.02 1.72 1bdiA1 PRO 266 HG2 0.03 0.00 -0.34 -0.04 2.03 1.69 1bdiA1 PRO 266 HG3 0.03 0.21 -0.17 -0.04 2.03 2.07 1bdiA1 PRO 266 HD2 0.02 -0.03 -0.06 -0.04 3.68 3.57 1bdiA1 PRO 266 HD3 0.02 0.16 0.45 -0.04 3.65 4.24 1bdiA1 GLN 267 H 0.02 0.05 -0.59 -0.55 8.47 7.40 1bdiA1 GLN 267 HA 0.02 0.21 0.48 -0.75 4.36 4.32 1bdiA1 GLN 267 HB2 0.01 -0.03 -0.02 -0.04 2.15 2.07 1bdiA1 GLN 267 HB3 0.01 0.03 0.05 -0.04 2.02 2.07 1bdiA1 GLN 267 HG2 0.01 -0.00 -0.04 -0.04 2.40 2.33 1bdiA1 GLN 267 HG3 0.02 0.01 -0.14 -0.04 2.39 2.24 1bdiA1 GLN 267 HE21 0.01 0.00 -0.03 -0.04 6.97 6.92 1bdiA1 GLN 267 HE22 0.01 -0.02 -0.03 -0.04 7.69 7.62 1bdiA1 ASP 268 H 0.01 0.59 0.02 -0.55 8.40 8.46 1bdiA1 ASP 268 HA 0.01 0.13 0.81 -0.75 4.63 4.83 1bdiA1 ASP 268 HB2 -0.01 -0.08 0.23 -0.04 2.71 2.81 1bdiA1 ASP 268 HB3 -0.00 0.08 0.04 -0.04 2.70 2.77 1bdiA1 VAL 269 H -0.00 0.40 0.05 -0.55 8.24 8.14 1bdiA1 VAL 269 HA -0.02 0.23 0.83 -0.75 4.13 4.42 1bdiA1 VAL 269 HB -0.05 -0.07 -0.33 -0.04 2.12 1.63 1bdiA1 VAL 269 HG13 -0.10 0.02 -0.16 -0.04 0.97 0.68 1bdiA1 VAL 269 HG23 -0.04 0.01 -0.19 -0.04 0.95 0.69 1bdiA1 SER 270 H -0.03 0.45 0.18 -0.55 8.46 8.51 1bdiA1 SER 270 HA -0.00 0.21 0.83 -0.75 4.49 4.77 1bdiA1 SER 270 HB2 -0.16 0.19 0.30 -0.04 3.95 4.24 1bdiA1 SER 270 HB3 -0.12 -0.12 0.11 -0.04 3.93 3.76 1bdiA1 LEU 271 H -0.00 0.69 0.31 -0.55 8.37 8.82 1bdiA1 LEU 271 HA -0.03 0.23 1.04 -0.75 4.35 4.83 1bdiA1 LEU 271 HB2 -0.03 0.10 -0.32 -0.04 1.64 1.35 1bdiA1 LEU 271 HB3 -0.00 0.02 -0.01 -0.04 1.64 1.61 1bdiA1 LEU 271 HG 0.02 -0.13 -0.33 -0.04 1.64 1.17 1bdiA1 LEU 271 HD13 -0.02 0.01 -0.09 -0.04 0.93 0.78 1bdiA1 LEU 271 HD23 -0.00 -0.00 -0.17 -0.04 0.89 0.68 1bdiA1 ILE 272 H 0.05 0.67 0.38 -0.55 8.25 8.80 1bdiA1 ILE 272 HA 0.02 0.27 1.02 -0.75 4.18 4.74 1bdiA1 ILE 272 HB 0.05 0.01 -0.10 -0.04 1.89 1.81 1bdiA1 ILE 272 HG12 0.03 0.09 -0.06 -0.04 1.49 1.50 1bdiA1 ILE 272 HG13 -0.08 -0.01 -0.19 -0.04 1.21 0.90 1bdiA1 ILE 272 HG23 0.10 0.02 -0.01 -0.04 0.93 1.00 1bdiA1 ILE 272 HD13 -0.14 -0.03 -0.13 -0.04 0.88 0.55 1bdiA1 GLY 273 H 0.03 0.45 0.29 -0.55 8.43 8.66 1bdiA1 GLY 273 HA2 0.11 0.25 0.88 -0.51 4.01 4.75 1bdiA1 GLY 273 HA3 0.06 -0.14 0.30 -0.51 4.01 3.73 1bdiA1 TYR 274 H 0.14 -0.00 0.02 -0.55 8.29 7.90 1bdiA1 TYR 274 HA 0.05 -0.07 0.67 -0.75 4.56 4.46 1bdiA1 TYR 274 HB2 0.30 0.21 -0.46 -0.04 3.06 3.08 1bdiA1 TYR 274 HB3 0.07 0.14 -0.13 -0.04 2.98 3.01 1bdiA1 TYR 274 HD2 0.19 0.04 -0.29 -0.04 7.15 7.05 1bdiA1 TYR 274 HE2 0.07 -0.05 -0.21 -0.04 6.85 6.62 1bdiA1 ASP 275 H 0.08 1.00 0.27 -0.55 8.40 9.20 1bdiA1 ASP 275 HA 0.22 0.07 0.40 -0.75 4.63 4.56 1bdiA1 ASP 275 HB2 0.07 -0.24 0.26 -0.04 2.71 2.76 1bdiA1 ASP 275 HB3 0.10 -0.01 0.05 -0.04 2.70 2.80 1bdiA1 ASN 276 H 0.00 0.02 -0.01 -0.55 8.53 8.00 1bdiA1 ASN 276 HA -0.04 0.06 0.23 -0.75 4.76 4.25 1bdiA1 ASN 276 HB2 0.07 -0.01 -0.28 -0.04 2.88 2.63 1bdiA1 ASN 276 HB3 0.11 0.17 0.40 -0.04 2.79 3.43 1bdiA1 ASN 276 HD21 0.03 0.06 -0.04 -0.04 7.03 7.03 1bdiA1 ASN 276 HD22 0.41 -0.02 -0.02 -0.04 7.74 8.08 1bdiA1 VAL 277 H -0.05 -0.06 -0.02 -0.55 8.24 7.56 1bdiA1 VAL 277 HA 0.03 0.16 0.48 -0.75 4.13 4.04 1bdiA1 VAL 277 HB -0.00 -0.07 0.08 -0.04 2.12 2.08 1bdiA1 VAL 277 HG13 0.08 -0.02 -0.15 -0.04 0.97 0.84 1bdiA1 VAL 277 HG23 0.07 -0.00 -0.05 -0.04 0.95 0.92 1bdiA1 ARG 278 H 0.03 0.14 0.14 -0.55 8.46 8.22 1bdiA1 ARG 278 HA 0.04 0.12 0.35 -0.75 4.34 4.09 1bdiA1 ARG 278 HB2 0.04 -0.05 0.15 -0.04 1.90 2.00 1bdiA1 ARG 278 HB3 0.06 0.06 -0.00 -0.04 1.80 1.88 1bdiA1 ARG 278 HG2 0.04 0.03 0.13 -0.04 1.67 1.83 1bdiA1 ARG 278 HG3 0.03 -0.02 0.09 -0.04 1.67 1.73 1bdiA1 ARG 278 HD2 0.04 0.01 0.00 -0.04 3.22 3.24 1bdiA1 ARG 278 HD3 0.03 0.04 0.03 -0.04 3.22 3.28 1bdiA1 ASN 279 H 0.09 -0.01 -0.39 -0.55 8.53 7.68 1bdiA1 ASN 279 HA 0.17 0.29 1.17 -0.75 4.76 5.64 1bdiA1 ASN 279 HB2 0.32 0.03 0.18 -0.04 2.88 3.37 1bdiA1 ASN 279 HB3 0.21 0.12 -0.08 -0.04 2.79 3.00 1bdiA1 ASN 279 HD21 0.10 -0.01 -0.04 -0.04 7.03 7.04 1bdiA1 ASN 279 HD22 0.09 0.08 -0.07 -0.04 7.74 7.81 1bdiA1 ALA 280 H -0.12 0.62 -0.03 -0.55 8.40 8.32 1bdiA1 ALA 280 HA -1.67 0.11 0.53 -0.75 4.34 2.55 1bdiA1 ALA 280 HB3 -0.48 -0.02 0.05 -0.04 1.41 0.92 1bdiA1 ARG 281 H -0.13 0.10 -0.24 -0.55 8.46 7.63 1bdiA1 ARG 281 HA -0.19 0.11 0.52 -0.75 4.34 4.03 1bdiA1 ARG 281 HB2 -0.23 -0.00 0.04 -0.04 1.90 1.66 1bdiA1 ARG 281 HB3 -0.57 0.03 0.02 -0.04 1.80 1.23 1bdiA1 ARG 281 HG2 -0.26 0.00 0.10 -0.04 1.67 1.47 1bdiA1 ARG 281 HG3 -0.29 0.02 0.00 -0.04 1.67 1.37 1bdiA1 ARG 281 HD2 -1.25 0.00 -0.10 -0.04 3.22 1.83 1bdiA1 ARG 281 HD3 -1.05 0.04 -0.47 -0.04 3.22 1.70 1bdiA1 TYR 282 H 0.14 0.07 -0.57 -0.55 8.29 7.38 1bdiA1 TYR 282 HA 0.08 0.27 0.82 -0.75 4.56 4.98 1bdiA1 TYR 282 HB2 0.12 0.02 0.06 -0.04 3.06 3.22 1bdiA1 TYR 282 HB3 0.08 0.02 0.14 -0.04 2.98 3.18 1bdiA1 TYR 282 HD2 0.05 -0.00 0.00 -0.04 7.15 7.16 1bdiA1 TYR 282 HE2 0.02 0.02 -0.02 -0.04 6.85 6.83 1bdiA1 PHE 283 H 0.29 0.06 -0.68 -0.55 8.34 7.45 1bdiA1 PHE 283 HA 0.05 0.05 0.45 -0.75 4.62 4.42 1bdiA1 PHE 283 HB2 0.01 0.03 0.10 -0.04 3.15 3.25 1bdiA1 PHE 283 HB3 0.02 0.08 0.00 -0.04 3.06 3.12 1bdiA1 PHE 283 HD2 0.04 0.08 -0.04 -0.04 7.28 7.32 1bdiA1 PHE 283 HE2 0.04 0.07 -0.06 -0.04 7.38 7.40 1bdiA1 PHE 283 HZ 0.04 -0.16 -0.13 -0.04 7.32 7.02 1bdiA1 THR 284 H 0.09 0.14 -0.00 -0.55 8.28 7.96 1bdiA1 THR 284 HA 0.08 0.04 0.75 -0.75 4.39 4.51 1bdiA1 THR 284 HB 0.03 -0.06 0.10 -0.04 4.32 4.35 1bdiA1 THR 284 HG23 0.03 0.01 -0.09 -0.04 1.22 1.13 1bdiA1 PRO 285 HA 0.05 0.08 0.30 -0.51 4.44 4.36 1bdiA1 PRO 285 HB2 0.03 0.03 -0.28 -0.04 2.28 2.02 1bdiA1 PRO 285 HB3 0.03 0.08 0.04 -0.04 2.02 2.13 1bdiA1 PRO 285 HG2 0.04 -0.11 -0.17 -0.04 2.03 1.74 1bdiA1 PRO 285 HG3 0.03 0.17 -0.26 -0.04 2.03 1.92 1bdiA1 PRO 285 HD2 0.04 0.08 0.47 -0.04 3.68 4.23 1bdiA1 PRO 285 HD3 0.03 0.19 0.06 -0.04 3.65 3.88 1bdiA1 ALA 286 H 0.03 0.12 0.04 -0.55 8.40 8.04 1bdiA1 ALA 286 HA 0.02 0.13 0.30 -0.75 4.34 4.04 1bdiA1 ALA 286 HB3 -0.04 -0.00 0.15 -0.04 1.41 1.47 1bdiA1 LEU 287 H -0.04 0.40 0.28 -0.55 8.37 8.46 1bdiA1 LEU 287 HA 0.00 0.09 0.50 -0.75 4.35 4.19 1bdiA1 LEU 287 HB2 -0.09 0.06 0.13 -0.04 1.64 1.69 1bdiA1 LEU 287 HB3 -0.30 -0.06 0.12 -0.04 1.64 1.36 1bdiA1 LEU 287 HG -0.09 -0.03 -0.70 -0.04 1.64 0.78 1bdiA1 LEU 287 HD13 0.04 -0.01 0.00 -0.04 0.93 0.92 1bdiA1 LEU 287 HD23 -0.15 -0.07 -0.06 -0.04 0.89 0.57 1bdiA1 THR 288 H -0.02 0.25 0.28 -0.55 8.28 8.24 1bdiA1 THR 288 HA -0.09 0.08 0.72 -0.75 4.39 4.35 1bdiA1 THR 288 HB -0.01 0.11 0.22 -0.04 4.32 4.59 1bdiA1 THR 288 HG23 -0.17 0.05 -0.10 -0.04 1.22 0.96 1bdiA1 THR 289 H -0.12 0.55 0.30 -0.55 8.28 8.46 1bdiA1 THR 289 HA -0.07 0.19 0.72 -0.75 4.39 4.47 1bdiA1 THR 289 HB -0.08 0.03 -0.42 -0.04 4.32 3.81 1bdiA1 THR 289 HG23 -0.08 -0.01 -0.34 -0.04 1.22 0.75 1bdiA1 ILE 290 H -0.16 0.22 0.03 -0.55 8.25 7.79 1bdiA1 ILE 290 HA -0.23 0.18 0.62 -0.75 4.18 3.99 1bdiA1 ILE 290 HB -1.20 -0.14 0.16 -0.04 1.89 0.68 1bdiA1 ILE 290 HG12 -0.28 0.12 -0.05 -0.04 1.49 1.24 1bdiA1 ILE 290 HG13 -0.43 0.07 -0.10 -0.04 1.21 0.70 1bdiA1 ILE 290 HG23 -0.64 -0.00 -0.36 -0.04 0.93 -0.11 1bdiA1 ILE 290 HD13 -0.22 0.02 -0.22 -0.04 0.88 0.42 1bdiA1 HIS 291 H -0.03 0.81 0.18 -0.55 8.41 8.83 1bdiA1 HIS 291 HA -0.06 0.03 0.48 -0.75 4.63 4.33 1bdiA1 HIS 291 HB2 -0.07 -0.02 -0.02 -0.04 3.26 3.12 1bdiA1 HIS 291 HB3 -0.06 0.22 0.20 -0.04 3.20 3.52 1bdiA1 HIS 291 HD2 -0.00 -0.02 -0.21 -0.04 6.97 6.69 1bdiA1 HIS 291 HE1 -0.00 -0.09 -0.04 -0.04 7.75 7.58 1bdiA1 GLN 292 H -0.33 0.62 0.22 -0.55 8.47 8.44 1bdiA1 GLN 292 HA -0.11 0.24 0.86 -0.75 4.36 4.60 1bdiA1 GLN 292 HB2 0.20 -0.04 -0.01 -0.04 2.15 2.26 1bdiA1 GLN 292 HB3 0.05 -0.01 0.19 -0.04 2.02 2.20 1bdiA1 GLN 292 HG2 0.03 -0.09 -0.34 -0.04 2.40 1.97 1bdiA1 GLN 292 HG3 0.02 0.14 -0.17 -0.04 2.39 2.33 1bdiA1 GLN 292 HE21 0.13 -0.10 -0.06 -0.04 6.97 6.90 1bdiA1 GLN 292 HE22 0.11 0.13 -0.07 -0.04 7.69 7.82 1bdiA1 PRO 293 HA 0.11 0.09 0.43 -0.51 4.44 4.56 1bdiA1 PRO 293 HB2 0.04 -0.10 0.18 -0.04 2.28 2.37 1bdiA1 PRO 293 HB3 0.15 0.11 0.10 -0.04 2.02 2.34 1bdiA1 PRO 293 HG2 0.05 -0.03 -0.08 -0.04 2.03 1.93 1bdiA1 PRO 293 HG3 0.12 0.35 -0.05 -0.04 2.03 2.41 1bdiA1 PRO 293 HD2 -0.00 0.07 -0.07 -0.04 3.68 3.63 1bdiA1 PRO 293 HD3 -0.01 0.24 0.21 -0.04 3.65 4.05 1bdiA1 LYS 294 H -0.10 0.00 0.27 -0.55 8.42 8.03 1bdiA1 LYS 294 HA -0.10 0.09 0.43 -0.75 4.32 3.99 1bdiA1 LYS 294 HB2 -0.11 0.03 -0.06 -0.04 1.87 1.68 1bdiA1 LYS 294 HB3 -0.22 -0.02 0.07 -0.04 1.79 1.57 1bdiA1 LYS 294 HG2 -0.11 0.00 0.35 -0.04 1.46 1.65 1bdiA1 LYS 294 HG3 -0.05 -0.02 0.14 -0.04 1.46 1.50 1bdiA1 LYS 294 HD2 -0.09 -0.07 0.07 -0.04 1.69 1.56 1bdiA1 LYS 294 HD3 -0.04 -0.09 0.05 -0.04 1.68 1.57 1bdiA1 LYS 294 HE2 0.03 -0.29 -0.18 -0.04 2.99 2.50 1bdiA1 LYS 294 HE3 -0.09 0.32 0.20 -0.04 2.99 3.38 1bdiA1 ASP 295 H -0.00 0.14 -0.02 -0.55 8.40 7.98 1bdiA1 ASP 295 HA -0.03 0.10 0.35 -0.75 4.63 4.29 1bdiA1 ASP 295 HB2 0.03 -0.02 0.12 -0.04 2.71 2.79 1bdiA1 ASP 295 HB3 0.02 0.06 -0.04 -0.04 2.70 2.70 1bdiA1 SER 296 H 0.02 0.10 -0.22 -0.55 8.46 7.81 1bdiA1 SER 296 HA 0.01 0.08 0.36 -0.75 4.49 4.18 1bdiA1 SER 296 HB2 0.02 0.08 -0.15 -0.04 3.95 3.86 1bdiA1 SER 296 HB3 0.03 0.07 0.03 -0.04 3.93 4.02 1bdiA1 LEU 297 H -0.01 0.34 -0.39 -0.55 8.37 7.77 1bdiA1 LEU 297 HA -0.02 0.01 0.34 -0.75 4.35 3.93 1bdiA1 LEU 297 HB2 -0.03 0.17 0.15 -0.04 1.64 1.89 1bdiA1 LEU 297 HB3 -0.06 0.11 0.22 -0.04 1.64 1.87 1bdiA1 LEU 297 HG -0.03 -0.03 0.01 -0.04 1.64 1.55 1bdiA1 LEU 297 HD13 -0.01 -0.01 -0.04 -0.04 0.93 0.83 1bdiA1 LEU 297 HD23 -0.06 0.02 -0.15 -0.04 0.89 0.66 1bdiA1 GLY 298 H -0.04 0.66 -0.08 -0.55 8.43 8.43 1bdiA1 GLY 298 HA2 -0.04 -0.03 0.33 -0.51 4.01 3.76 1bdiA1 GLY 298 HA3 -0.04 0.03 0.35 -0.51 4.01 3.84 1bdiA1 GLU 299 H -0.01 0.62 0.05 -0.55 8.60 8.71 1bdiA1 GLU 299 HA 0.03 0.02 0.39 -0.75 4.29 3.97 1bdiA1 GLU 299 HB2 0.00 0.01 0.05 -0.04 2.09 2.12 1bdiA1 GLU 299 HB3 -0.00 0.08 0.11 -0.04 1.99 2.13 1bdiA1 GLU 299 HG2 0.01 0.04 -0.05 -0.04 2.34 2.30 1bdiA1 GLU 299 HG3 0.03 -0.02 -0.54 -0.04 2.34 1.77 1bdiA1 THR 300 H 0.01 0.72 -0.30 -0.55 8.28 8.15 1bdiA1 THR 300 HA 0.01 0.02 0.42 -0.75 4.39 4.09 1bdiA1 THR 300 HB -0.00 0.25 0.12 -0.04 4.32 4.65 1bdiA1 THR 300 HG23 -0.01 -0.02 -0.14 -0.04 1.22 1.00 1bdiA1 ALA 301 H 0.00 0.46 -0.31 -0.55 8.40 8.00 1bdiA1 ALA 301 HA -0.04 -0.00 0.36 -0.75 4.34 3.90 1bdiA1 ALA 301 HB3 -0.03 0.01 0.07 -0.04 1.41 1.42 1bdiA1 PHE 302 H 0.14 0.52 -0.02 -0.55 8.34 8.43 1bdiA1 PHE 302 HA -0.09 -0.02 0.26 -0.75 4.62 4.01 1bdiA1 PHE 302 HB2 -0.05 -0.01 0.08 -0.04 3.15 3.12 1bdiA1 PHE 302 HB3 -0.05 0.08 0.05 -0.04 3.06 3.10 1bdiA1 PHE 302 HD2 -0.06 -0.04 -0.13 -0.04 7.28 7.01 1bdiA1 PHE 302 HE2 -0.05 0.01 -0.10 -0.04 7.38 7.20 1bdiA1 PHE 302 HZ -0.01 0.06 -0.04 -0.04 7.32 7.29 1bdiA1 ASN 303 H 0.11 0.57 -0.27 -0.55 8.53 8.40 1bdiA1 ASN 303 HA -0.05 0.01 0.34 -0.75 4.76 4.31 1bdiA1 ASN 303 HB2 0.02 0.07 0.12 -0.04 2.88 3.04 1bdiA1 ASN 303 HB3 0.00 -0.04 0.00 -0.04 2.79 2.71 1bdiA1 ASN 303 HD21 0.05 -0.06 -0.05 -0.04 7.03 6.93 1bdiA1 ASN 303 HD22 0.03 -0.04 -0.06 -0.04 7.74 7.63 1bdiA1 MET 304 H -0.05 0.48 -0.16 -0.55 8.47 8.21 1bdiA1 MET 304 HA -0.06 -0.00 0.31 -0.75 4.52 4.01 1bdiA1 MET 304 HB2 -0.07 0.08 0.09 -0.04 2.15 2.21 1bdiA1 MET 304 HB3 -0.07 -0.04 -0.08 -0.04 2.03 1.80 1bdiA1 MET 304 HG2 -0.04 -0.03 -0.03 -0.04 2.63 2.49 1bdiA1 MET 304 HG3 -0.04 0.11 0.03 -0.04 2.56 2.63 1bdiA1 MET 304 HE3 -0.05 -0.06 -0.20 -0.04 2.10 1.74 1bdiA1 LEU 305 H -0.14 0.51 -0.22 -0.55 8.37 7.97 1bdiA1 LEU 305 HA -0.15 -0.01 0.26 -0.75 4.35 3.70 1bdiA1 LEU 305 HB2 -0.17 0.01 0.01 -0.04 1.64 1.45 1bdiA1 LEU 305 HB3 -0.38 0.11 0.04 -0.04 1.64 1.36 1bdiA1 LEU 305 HG -0.22 0.07 -0.20 -0.04 1.64 1.25 1bdiA1 LEU 305 HD13 -0.11 -0.04 -0.18 -0.04 0.93 0.55 1bdiA1 LEU 305 HD23 -0.20 -0.03 -0.23 -0.04 0.89 0.39 1bdiA1 LEU 306 H -0.39 0.74 -0.07 -0.55 8.37 8.10 1bdiA1 LEU 306 HA -0.39 0.00 0.34 -0.75 4.35 3.55 1bdiA1 LEU 306 HB2 -0.43 0.12 0.09 -0.04 1.64 1.38 1bdiA1 LEU 306 HB3 -0.18 0.00 0.01 -0.04 1.64 1.43 1bdiA1 LEU 306 HG -0.19 -0.03 0.03 -0.04 1.64 1.41 1bdiA1 LEU 306 HD13 -0.81 0.01 -0.00 -0.04 0.93 0.08 1bdiA1 LEU 306 HD23 -0.10 0.00 -0.02 -0.04 0.89 0.73 1bdiA1 ASP 307 H -0.14 0.53 -0.26 -0.55 8.40 7.98 1bdiA1 ASP 307 HA -0.07 -0.07 0.33 -0.75 4.63 4.06 1bdiA1 ASP 307 HB2 -0.06 -0.01 0.10 -0.04 2.71 2.70 1bdiA1 ASP 307 HB3 -0.07 0.29 0.23 -0.04 2.70 3.11 1bdiA1 ARG 308 H -0.09 0.48 -0.01 -0.55 8.46 8.29 1bdiA1 ARG 308 HA -0.04 -0.18 0.31 -0.75 4.34 3.67 1bdiA1 ARG 308 HB2 -0.08 0.03 0.16 -0.04 1.90 1.97 1bdiA1 ARG 308 HB3 -0.06 0.05 -0.02 -0.04 1.80 1.74 1bdiA1 ARG 308 HG2 -0.03 0.28 -0.01 -0.04 1.67 1.86 1bdiA1 ARG 308 HG3 -0.05 -0.11 -0.04 -0.04 1.67 1.43 1bdiA1 ARG 308 HD2 -0.06 -0.17 -0.04 -0.04 3.22 2.91 1bdiA1 ARG 308 HD3 -0.03 0.08 0.01 -0.04 3.22 3.24 1bdiA1 ILE 309 H -0.12 0.57 -0.37 -0.55 8.25 7.78 1bdiA1 ILE 309 HA -0.06 0.06 0.35 -0.75 4.18 3.77 1bdiA1 ILE 309 HB -0.18 0.05 0.23 -0.04 1.89 1.95 1bdiA1 ILE 309 HG12 -0.08 0.14 -0.02 -0.04 1.49 1.49 1bdiA1 ILE 309 HG13 -0.13 -0.02 -0.03 -0.04 1.21 0.99 1bdiA1 ILE 309 HG23 -0.07 -0.03 -0.11 -0.04 0.93 0.68 1bdiA1 ILE 309 HD13 -0.28 -0.08 -0.27 -0.04 0.88 0.21 1bdiA1 VAL 310 H -0.08 0.69 0.22 -0.55 8.24 8.52 1bdiA1 VAL 310 HA -0.04 0.13 0.64 -0.75 4.13 4.11 1bdiA1 VAL 310 HB -0.03 -0.03 0.11 -0.04 2.12 2.13 1bdiA1 VAL 310 HG13 -0.05 0.05 0.08 -0.04 0.97 1.01 1bdiA1 VAL 310 HG23 -0.03 -0.05 -0.09 -0.04 0.95 0.74 1bdiA1 ASN 311 H -0.04 0.40 0.14 -0.55 8.53 8.48 1bdiA1 ASN 311 HA -0.02 0.05 0.45 -0.75 4.76 4.49 1bdiA1 ASN 311 HB2 -0.03 0.05 0.10 -0.04 2.88 2.96 1bdiA1 ASN 311 HB3 -0.02 -0.07 0.13 -0.04 2.79 2.79 1bdiA1 ASN 311 HD21 -0.01 -0.05 -0.00 -0.04 7.03 6.93 1bdiA1 ASN 311 HD22 -0.01 0.00 0.03 -0.04 7.74 7.72 1bdiA1 LYS 312 H -0.02 0.26 -1.31 -0.55 8.42 6.79 1bdiA1 LYS 312 HA -0.01 0.35 0.39 -0.75 4.32 4.29 1bdiA1 LYS 312 HB2 -0.00 -0.01 -0.13 -0.04 1.87 1.68 1bdiA1 LYS 312 HB3 0.00 -0.13 0.19 -0.04 1.79 1.81 1bdiA1 LYS 312 HG2 0.01 -0.10 0.10 -0.04 1.46 1.43 1bdiA1 LYS 312 HG3 0.00 0.19 0.16 -0.04 1.46 1.77 1bdiA1 LYS 312 HD2 0.01 0.08 0.11 -0.04 1.69 1.85 1bdiA1 LYS 312 HD3 0.01 -0.09 0.06 -0.04 1.68 1.61 1bdiA1 LYS 312 HE2 0.02 0.05 0.08 -0.04 2.99 3.09 1bdiA1 LYS 312 HE3 0.02 -0.06 0.06 -0.04 2.99 2.97 1bdiA1 ARG 313 H -0.02 0.04 -0.33 -0.55 8.46 7.60 1bdiA1 ARG 313 HA -0.01 0.02 0.56 -0.75 4.34 4.16 1bdiA1 ARG 313 HB2 -0.02 -0.03 -0.03 -0.04 1.90 1.78 1bdiA1 ARG 313 HB3 -0.03 -0.09 -0.06 -0.04 1.80 1.59 1bdiA1 ARG 313 HG2 -0.02 0.08 -0.43 -0.04 1.67 1.27 1bdiA1 ARG 313 HG3 -0.01 -0.24 -0.11 -0.04 1.67 1.27 1bdiA1 ARG 313 HD2 -0.01 0.13 -0.14 -0.04 3.22 3.15 1bdiA1 ARG 313 HD3 -0.01 -0.08 -0.06 -0.04 3.22 3.03 1bdiA1 GLU 314 H 0.00 -0.03 0.23 -0.55 8.60 8.25 1bdiA1 GLU 314 HA 0.01 0.24 0.78 -0.75 4.29 4.57 1bdiA1 GLU 314 HB2 0.01 -0.10 0.20 -0.04 2.09 2.16 1bdiA1 GLU 314 HB3 0.02 -0.04 -0.04 -0.04 1.99 1.88 1bdiA1 GLU 314 HG2 0.01 0.18 -0.12 -0.04 2.34 2.37 1bdiA1 GLU 314 HG3 0.01 -0.04 0.04 -0.04 2.34 2.30 1bdiA1 GLU 315 H 0.01 -0.06 0.14 -0.55 8.60 8.14 1bdiA1 GLU 315 HA 0.02 0.10 0.53 -0.75 4.29 4.18 1bdiA1 GLU 315 HB2 0.00 0.01 -0.00 -0.04 2.09 2.06 1bdiA1 GLU 315 HB3 0.01 0.02 0.13 -0.04 1.99 2.11 1bdiA1 GLU 315 HG2 0.01 0.00 0.07 -0.04 2.34 2.38 1bdiA1 GLU 315 HG3 0.01 -0.11 0.16 -0.04 2.34 2.36 1bdiA1 PRO 316 HA -0.01 0.09 0.32 -0.51 4.44 4.33 1bdiA1 PRO 316 HB2 0.00 -0.10 -0.03 -0.04 2.28 2.11 1bdiA1 PRO 316 HB3 -0.01 0.22 0.11 -0.04 2.02 2.30 1bdiA1 PRO 316 HG2 0.02 -0.11 0.18 -0.04 2.03 2.08 1bdiA1 PRO 316 HG3 0.03 0.53 0.20 -0.04 2.03 2.75 1bdiA1 PRO 316 HD2 0.02 -0.02 0.31 -0.04 3.68 3.96 1bdiA1 PRO 316 HD3 0.03 0.47 0.12 -0.04 3.65 4.22 1bdiA1 GLN 317 H -0.03 0.27 0.28 -0.55 8.47 8.44 1bdiA1 GLN 317 HA -0.01 0.17 0.76 -0.75 4.36 4.52 1bdiA1 GLN 317 HB2 -0.02 0.14 -0.28 -0.04 2.15 1.95 1bdiA1 GLN 317 HB3 -0.03 -0.09 -0.04 -0.04 2.02 1.82 1bdiA1 GLN 317 HG2 -0.02 -0.05 -0.06 -0.04 2.40 2.23 1bdiA1 GLN 317 HG3 -0.01 -0.04 0.14 -0.04 2.39 2.44 1bdiA1 GLN 317 HE21 -0.02 0.02 -0.04 -0.04 6.97 6.88 1bdiA1 GLN 317 HE22 -0.02 -0.05 -0.05 -0.04 7.69 7.52 1bdiA1 SER 318 H -0.01 0.30 0.16 -0.55 8.46 8.36 1bdiA1 SER 318 HA -0.02 0.31 0.80 -0.75 4.49 4.82 1bdiA1 SER 318 HB2 0.00 -0.04 -0.05 -0.04 3.95 3.83 1bdiA1 SER 318 HB3 0.00 0.08 -0.03 -0.04 3.93 3.94 1bdiA1 ILE 319 H -0.02 0.67 0.45 -0.55 8.25 8.80 1bdiA1 ILE 319 HA -0.01 0.18 1.07 -0.75 4.18 4.67 1bdiA1 ILE 319 HB -0.02 -0.02 0.11 -0.04 1.89 1.91 1bdiA1 ILE 319 HG12 -0.00 0.02 0.02 -0.04 1.49 1.49 1bdiA1 ILE 319 HG13 -0.01 0.11 0.01 -0.04 1.21 1.28 1bdiA1 ILE 319 HG23 -0.01 -0.02 -0.20 -0.04 0.93 0.66 1bdiA1 ILE 319 HD13 -0.02 -0.01 -0.12 -0.04 0.88 0.69 1bdiA1 GLU 320 H -0.01 0.18 0.19 -0.55 8.60 8.42 1bdiA1 GLU 320 HA -0.07 0.20 0.95 -0.75 4.29 4.61 1bdiA1 GLU 320 HB2 0.01 -0.01 0.11 -0.04 2.09 2.15 1bdiA1 GLU 320 HB3 -0.22 0.07 -0.04 -0.04 1.99 1.76 1bdiA1 GLU 320 HG2 -0.05 -0.02 0.00 -0.04 2.34 2.23 1bdiA1 GLU 320 HG3 -0.01 -0.02 -0.08 -0.04 2.34 2.19 1bdiA1 VAL 321 H -0.17 0.81 0.46 -0.55 8.24 8.78 1bdiA1 VAL 321 HA -0.02 0.12 0.75 -0.75 4.13 4.23 1bdiA1 VAL 321 HB -0.03 0.02 -0.21 -0.04 2.12 1.86 1bdiA1 VAL 321 HG13 -0.03 0.04 -0.23 -0.04 0.97 0.71 1bdiA1 VAL 321 HG23 0.02 0.00 -0.00 -0.04 0.95 0.93 1bdiA1 HIS 322 H 0.11 0.14 0.12 -0.55 8.41 8.24 1bdiA1 HIS 322 HA 0.06 0.31 1.11 -0.75 4.63 5.36 1bdiA1 HIS 322 HB2 0.04 -0.04 0.07 -0.04 3.26 3.29 1bdiA1 HIS 322 HB3 0.05 0.12 -0.05 -0.04 3.20 3.28 1bdiA1 HIS 322 HD2 0.03 0.01 -0.21 -0.04 6.97 6.75 1bdiA1 HIS 322 HE1 0.03 -0.05 -0.05 -0.04 7.75 7.64 1bdiA1 PRO 323 HA 0.10 0.26 0.58 -0.51 4.44 4.87 1bdiA1 PRO 323 HB2 0.00 -0.06 -0.10 -0.04 2.28 2.08 1bdiA1 PRO 323 HB3 0.13 -0.05 0.00 -0.04 2.02 2.06 1bdiA1 PRO 323 HG2 0.14 -0.01 -0.05 -0.04 2.03 2.06 1bdiA1 PRO 323 HG3 0.17 0.10 0.02 -0.04 2.03 2.29 1bdiA1 PRO 323 HD2 0.25 0.10 0.13 -0.04 3.68 4.12 1bdiA1 PRO 323 HD3 0.13 0.29 0.31 -0.04 3.65 4.34 1bdiA1 ARG 324 H 0.08 0.38 0.30 -0.55 8.46 8.66 1bdiA1 ARG 324 HA 0.00 0.14 0.75 -0.75 4.34 4.48 1bdiA1 ARG 324 HB2 -0.02 0.08 -0.04 -0.04 1.90 1.88 1bdiA1 ARG 324 HB3 0.02 0.11 -0.02 -0.04 1.80 1.86 1bdiA1 ARG 324 HG2 0.10 0.12 -0.13 -0.04 1.67 1.72 1bdiA1 ARG 324 HG3 0.08 -0.10 0.07 -0.04 1.67 1.68 1bdiA1 ARG 324 HD2 -0.04 0.05 -0.05 -0.04 3.22 3.13 1bdiA1 ARG 324 HD3 -0.03 0.00 -0.04 -0.04 3.22 3.11 1bdiA1 LEU 325 H -0.05 0.18 0.13 -0.55 8.37 8.08 1bdiA1 LEU 325 HA -0.16 -0.01 0.44 -0.75 4.35 3.87 1bdiA1 LEU 325 HB2 -0.11 -0.00 0.06 -0.04 1.64 1.54 1bdiA1 LEU 325 HB3 -0.10 0.02 0.05 -0.04 1.64 1.57 1bdiA1 LEU 325 HG -0.33 0.05 -0.13 -0.04 1.64 1.19 1bdiA1 LEU 325 HD13 -0.33 -0.00 -0.49 -0.04 0.93 0.07 1bdiA1 LEU 325 HD23 -0.37 -0.01 -0.15 -0.04 0.89 0.32 1bdiA1 ILE 326 H -0.16 0.72 0.36 -0.55 8.25 8.62 1bdiA1 ILE 326 HA -0.10 0.21 0.98 -0.75 4.18 4.52 1bdiA1 ILE 326 HB -0.10 -0.15 0.21 -0.04 1.89 1.81 1bdiA1 ILE 326 HG12 -0.04 0.04 -0.06 -0.04 1.49 1.38 1bdiA1 ILE 326 HG13 -0.02 -0.12 -0.09 -0.04 1.21 0.93 1bdiA1 ILE 326 HG23 -0.09 0.01 -0.13 -0.04 0.93 0.68 1bdiA1 ILE 326 HD13 -0.12 0.05 -0.12 -0.04 0.88 0.65 1bdiA1 GLU 327 H -0.10 0.22 0.06 -0.55 8.60 8.24 1bdiA1 GLU 327 HA -0.16 0.02 0.71 -0.75 4.29 4.11 1bdiA1 GLU 327 HB2 -0.04 -0.01 0.16 -0.04 2.09 2.16 1bdiA1 GLU 327 HB3 -0.00 0.14 0.01 -0.04 1.99 2.10 1bdiA1 GLU 327 HG2 -0.02 0.02 -0.06 -0.04 2.34 2.24 1bdiA1 GLU 327 HG3 -0.20 -0.07 -0.13 -0.04 2.34 1.90 1bdiA1 ARG 328 H -0.07 -0.03 0.09 -0.55 8.46 7.90 1bdiA1 ARG 328 HA -0.04 0.20 0.73 -0.75 4.34 4.48 1bdiA1 ARG 328 HB2 -0.08 0.13 -0.36 -0.04 1.90 1.55 1bdiA1 ARG 328 HB3 -0.04 -0.06 -0.58 -0.04 1.80 1.07 1bdiA1 ARG 328 HG2 -0.08 -0.15 -0.25 -0.04 1.67 1.15 1bdiA1 ARG 328 HG3 -0.06 0.05 -0.04 -0.04 1.67 1.58 1bdiA1 ARG 328 HD2 -0.13 -0.06 -0.06 -0.04 3.22 2.94 1bdiA1 ARG 328 HD3 -0.09 0.03 -0.17 -0.04 3.22 2.95 1bdiA1 ARG 329 H -0.01 0.79 0.12 -0.55 8.46 8.81 1bdiA1 ARG 329 HA 0.03 0.30 1.11 -0.75 4.34 5.03 1bdiA1 ARG 329 HB2 0.02 0.01 0.21 -0.04 1.90 2.09 1bdiA1 ARG 329 HB3 0.01 0.08 0.01 -0.04 1.80 1.86 1bdiA1 ARG 329 HG2 -0.01 -0.06 -0.01 -0.04 1.67 1.55 1bdiA1 ARG 329 HG3 0.01 -0.13 0.03 -0.04 1.67 1.54 1bdiA1 ARG 329 HD2 -0.01 0.04 -0.17 -0.04 3.22 3.03 1bdiA1 ARG 329 HD3 -0.01 -0.03 -0.00 -0.04 3.22 3.14 1bdiA1 SER 330 H 0.02 -0.06 0.16 -0.55 8.46 8.02 1bdiA1 SER 330 HA 0.03 0.18 0.55 -0.75 4.49 4.50 1bdiA1 SER 330 HB2 0.03 0.06 0.24 -0.04 3.95 4.24 1bdiA1 SER 330 HB3 0.03 0.03 0.03 -0.04 3.93 3.98 1bdiA1 VAL 331 H 0.06 0.07 -0.40 -0.55 8.24 7.42 1bdiA1 VAL 331 HA 0.05 0.21 1.13 -0.75 4.13 4.77 1bdiA1 VAL 331 HB 0.22 -0.07 -0.08 -0.04 2.12 2.15 1bdiA1 VAL 331 HG13 0.09 0.01 -0.14 -0.04 0.97 0.90 1bdiA1 VAL 331 HG23 0.07 -0.02 -0.30 -0.04 0.95 0.66 1bdiA1 ALA 332 H 0.12 0.25 0.13 -0.55 8.40 8.36 1bdiA1 ALA 332 HA 0.06 0.09 0.67 -0.75 4.34 4.42 1bdiA1 ALA 332 HB3 0.06 0.04 -0.11 -0.04 1.41 1.36 1bdiA1 ASP 333 H 0.02 0.06 0.12 -0.55 8.40 8.06 1bdiA1 ASP 333 HA -0.04 0.19 0.52 -0.75 4.63 4.55 1bdiA1 ASP 333 HB2 -0.01 -0.07 0.16 -0.04 2.71 2.74 1bdiA1 ASP 333 HB3 -0.03 0.09 0.07 -0.04 2.70 2.79 1bdiA1 GLY 334 H -0.30 0.46 0.07 -0.55 8.43 8.12 1bdiA1 GLY 334 HA2 -0.35 0.21 0.60 -0.51 4.01 3.96 1bdiA1 GLY 334 HA3 -0.79 -0.10 -0.12 -0.51 4.01 2.50 1bdiA1 PRO 335 HA -0.11 0.07 0.42 -0.51 4.44 4.31 1bdiA1 PRO 335 HB2 -0.41 0.04 0.05 -0.04 2.28 1.92 1bdiA1 PRO 335 HB3 -0.25 0.01 0.14 -0.04 2.02 1.88 1bdiA1 PRO 335 HG2 0.08 -0.00 0.14 -0.04 2.03 2.21 1bdiA1 PRO 335 HG3 -0.02 0.08 0.14 -0.04 2.03 2.19 1bdiA1 PRO 335 HD2 0.06 0.21 0.21 -0.04 3.68 4.12 1bdiA1 PRO 335 HD3 -0.10 0.15 0.23 -0.04 3.65 3.89 1bdiA1 PHE 336 H 0.34 0.63 -0.10 -0.55 8.34 8.65 1bdiA1 PHE 336 HA -0.06 0.22 1.04 -0.75 4.62 5.06 1bdiA1 PHE 336 HB2 -0.06 0.05 -0.09 -0.04 3.15 3.01 1bdiA1 PHE 336 HB3 -0.06 0.04 0.11 -0.04 3.06 3.11 1bdiA1 PHE 336 HD2 -0.14 0.19 0.04 -0.04 7.28 7.33 1bdiA1 PHE 336 HE2 -0.08 -0.04 -0.01 -0.04 7.38 7.21 1bdiA1 PHE 336 HZ -0.04 -0.02 -0.03 -0.04 7.32 7.19 1bdiA1 ARG 337 H 0.05 0.49 -0.18 -0.55 8.46 8.27 1bdiA1 ARG 337 HA 0.05 0.07 0.10 -0.75 4.34 3.81 1bdiA1 ARG 337 HB2 -0.02 0.28 0.00 -0.04 1.90 2.12 1bdiA1 ARG 337 HB3 0.01 -0.03 0.06 -0.04 1.80 1.80 1bdiA1 ARG 337 HG2 0.00 -0.03 -0.06 -0.04 1.67 1.54 1bdiA1 ARG 337 HG3 -0.03 0.07 -0.02 -0.04 1.67 1.65 1bdiA1 ARG 337 HD2 -0.02 -0.03 0.01 -0.04 3.22 3.14 1bdiA1 ARG 337 HD3 -0.00 -0.01 -0.07 -0.04 3.22 3.09 1bdiA1 ASP 338 H 0.13 0.15 -0.32 -0.55 8.40 7.81 1bdiA1 ASP 338 HA -0.00 0.05 0.32 -0.75 4.63 4.25 1bdiA1 ASP 338 HB2 0.04 0.06 0.00 -0.04 2.71 2.77 1bdiA1 ASP 338 HB3 -0.18 -0.02 0.01 -0.04 2.70 2.47 1bdiA1 TYR 339 H 0.40 0.47 -0.54 -0.55 8.29 8.07 1bdiA1 TYR 339 HA 0.02 0.08 0.78 -0.75 4.56 4.68 1bdiA1 TYR 339 HB2 0.12 0.09 0.21 -0.04 3.06 3.44 1bdiA1 TYR 339 HB3 0.06 -0.04 0.12 -0.04 2.98 3.08 1bdiA1 TYR 339 HD2 -0.00 -0.04 -0.04 -0.04 7.15 7.02 1bdiA1 TYR 339 HE2 -0.07 0.01 0.00 -0.04 6.85 6.75 1bdiA1 ARG 340 H 0.05 0.17 -0.31 -0.55 8.46 7.81 1bdiA1 ARG 340 HA 0.06 0.11 0.41 -0.75 4.34 4.17 1bdiA1 ARG 340 HB2 0.04 0.23 -0.10 -0.04 1.90 2.03 1bdiA1 ARG 340 HB3 0.02 -0.08 0.02 -0.04 1.80 1.72 1bdiA1 ARG 340 HG2 0.05 -0.03 0.04 -0.04 1.67 1.69 1bdiA1 ARG 340 HG3 0.11 0.21 -0.54 -0.04 1.67 1.41 1bdiA1 ARG 340 HD2 0.02 0.01 -0.14 -0.04 3.22 3.07 1bdiA1 ARG 340 HD3 0.02 0.03 -0.12 -0.04 3.22 3.10