============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 22 rings ring int. center anis. iso. TRP 8 1.040 42.054 37.008 34.274 -99.200 -91.000 TRP6 8 1.020 44.019 36.657 35.536 -99.200 -91.000 PHE 16 1.000 39.165 37.820 47.340 -99.200 -91.000 TYR 22 0.840 58.536 31.947 54.600 -99.200 -91.000 PHE 30 1.000 34.534 25.353 50.569 -99.200 -91.000 PHE 42 1.000 47.616 33.180 54.453 -99.200 -91.000 TYR 44 0.840 51.466 38.140 57.164 -99.200 -91.000 TYR 45 0.840 56.131 38.706 57.494 -99.200 -91.000 HIS 52 0.900 35.042 31.009 52.479 -99.200 -91.000 TYR 53 0.840 40.082 35.613 50.383 -99.200 -91.000 HIS 61 0.900 35.784 19.858 44.064 -99.200 -91.000 TYR 70 0.840 57.560 26.438 45.916 -99.200 -91.000 TYR 81 0.840 24.853 30.550 38.967 -99.200 -91.000 HIS 82 0.900 20.074 31.565 36.953 -99.200 -91.000 PHE 92 1.000 44.068 28.193 42.229 -99.200 -91.000 TYR 99 0.840 45.766 19.370 42.258 -99.200 -91.000 PHE 102 1.000 38.744 21.491 41.363 -99.200 -91.000 PHE 110 1.000 40.659 32.968 34.707 -99.200 -91.000 PHE 122 1.000 45.116 32.525 45.636 -99.200 -91.000 PHE 123 1.000 44.552 41.041 43.015 -99.200 -91.000 PHE 129 1.000 26.767 32.109 43.815 -99.200 -91.000 TYR 136 0.840 49.109 40.323 46.591 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2bn0B1 GLY 3 HA2 0.00 -0.02 0.15 -0.51 4.01 3.63 2bn0B1 GLY 3 HA3 0.01 -0.04 0.20 -0.51 4.01 3.67 2bn0B1 ALA 4 H 0.01 0.22 0.15 -0.55 8.40 8.22 2bn0B1 ALA 4 HA 0.07 0.17 0.83 -0.75 4.34 4.65 2bn0B1 ALA 4 HB3 0.13 -0.01 -0.01 -0.04 1.41 1.48 2bn0B1 ILE 5 H 0.05 0.27 0.10 -0.55 8.25 8.12 2bn0B1 ILE 5 HA -0.04 0.18 0.87 -0.75 4.18 4.43 2bn0B1 ILE 5 HB 0.02 0.11 0.23 -0.04 1.89 2.21 2bn0B1 ILE 5 HG12 -0.00 0.03 -0.11 -0.04 1.49 1.37 2bn0B1 ILE 5 HG13 0.01 -0.03 -0.25 -0.04 1.21 0.90 2bn0B1 ILE 5 HG23 0.00 -0.01 -0.12 -0.04 0.93 0.76 2bn0B1 ILE 5 HD13 0.01 0.01 -0.06 -0.04 0.88 0.79 2bn0B1 LYS 6 H -0.15 0.28 0.03 -0.55 8.42 8.02 2bn0B1 LYS 6 HA -0.25 0.24 0.91 -0.75 4.32 4.47 2bn0B1 LYS 6 HB2 -0.40 0.01 0.09 -0.04 1.87 1.53 2bn0B1 LYS 6 HB3 -0.70 0.04 -0.11 -0.04 1.79 0.99 2bn0B1 LYS 6 HG2 -1.70 -0.01 -0.20 -0.04 1.46 -0.49 2bn0B1 LYS 6 HG3 -0.80 -0.08 -0.31 -0.04 1.46 0.23 2bn0B1 LYS 6 HD2 -0.41 -0.02 -0.11 -0.04 1.69 1.11 2bn0B1 LYS 6 HD3 -0.36 0.03 -0.08 -0.04 1.68 1.23 2bn0B1 LYS 6 HE2 -0.44 0.00 -0.07 -0.04 2.99 2.45 2bn0B1 LYS 6 HE3 -0.77 0.03 -0.08 -0.04 2.99 2.13 2bn0B1 VAL 7 H 0.06 0.49 0.24 -0.55 8.24 8.48 2bn0B1 VAL 7 HA -0.05 0.22 1.06 -0.75 4.13 4.61 2bn0B1 VAL 7 HB 0.07 0.01 -0.05 -0.04 2.12 2.11 2bn0B1 VAL 7 HG13 0.26 -0.02 -0.19 -0.04 0.97 0.98 2bn0B1 VAL 7 HG23 0.05 -0.00 0.00 -0.04 0.95 0.96 2bn0B1 GLY 8 H -0.28 0.14 0.13 -0.55 8.43 7.88 2bn0B1 GLY 8 HA2 -1.15 0.05 0.27 -0.51 4.01 2.67 2bn0B1 GLY 8 HA3 -1.93 -0.02 0.46 -0.51 4.01 2.01 2bn0B1 ALA 9 H -1.36 0.05 0.17 -0.55 8.40 6.72 2bn0B1 ALA 9 HA -0.51 0.01 -0.15 -0.75 4.34 2.93 2bn0B1 ALA 9 HB3 -0.23 0.03 0.11 -0.04 1.41 1.27 2bn0B1 TRP 10 H -0.08 0.42 0.32 -0.55 7.97 8.08 2bn0B1 TRP 10 HA -0.26 0.14 0.72 -0.75 4.62 4.46 2bn0B1 TRP 10 HB2 -1.07 0.01 0.17 -0.04 3.23 2.30 2bn0B1 TRP 10 HB3 -0.87 0.02 0.01 -0.04 3.23 2.34 2bn0B1 TRP 10 HD1 -0.20 0.06 0.01 -0.04 7.22 7.06 2bn0B1 TRP 10 HE1 -0.02 0.04 0.01 -0.04 10.20 10.19 2bn0B1 TRP 10 HE3 -0.34 0.22 0.17 -0.04 7.59 7.60 2bn0B1 TRP 10 HZ2 0.02 0.06 -0.03 -0.04 7.44 7.45 2bn0B1 TRP 10 HZ3 -0.03 0.02 -0.04 -0.04 7.13 7.05 2bn0B1 TRP 10 HH2 0.03 0.02 -0.15 -0.04 7.19 7.05 2bn0B1 GLY 11 H -0.02 0.26 0.23 -0.55 8.43 8.36 2bn0B1 GLY 11 HA2 0.03 -0.08 0.27 -0.51 4.01 3.71 2bn0B1 GLY 11 HA3 0.01 0.23 1.01 -0.51 4.01 4.74 2bn0B1 GLY 12 H 0.03 0.57 0.09 -0.55 8.43 8.58 2bn0B1 GLY 12 HA2 0.01 0.08 0.55 -0.51 4.01 4.14 2bn0B1 GLY 12 HA3 0.03 0.10 0.47 -0.51 4.01 4.10 2bn0B1 ASN 13 H 0.02 0.03 0.19 -0.55 8.53 8.22 2bn0B1 ASN 13 HA -0.00 0.27 0.86 -0.75 4.76 5.14 2bn0B1 ASN 13 HB2 0.01 -0.06 0.06 -0.04 2.88 2.85 2bn0B1 ASN 13 HB3 0.00 0.03 0.14 -0.04 2.79 2.92 2bn0B1 ASN 13 HD21 -0.01 0.03 -0.04 -0.04 7.03 6.97 2bn0B1 ASN 13 HD22 0.00 -0.04 0.00 -0.04 7.74 7.66 2bn0B1 GLY 14 H 0.04 -0.07 0.00 -0.55 8.43 7.87 2bn0B1 GLY 14 HA2 0.04 0.14 0.46 -0.51 4.01 4.15 2bn0B1 GLY 14 HA3 0.07 -0.09 0.34 -0.51 4.01 3.82 2bn0B1 GLY 15 H 0.07 -0.00 0.09 -0.55 8.43 8.04 2bn0B1 GLY 15 HA2 0.07 -0.03 0.33 -0.51 4.01 3.86 2bn0B1 GLY 15 HA3 0.09 -0.06 0.10 -0.51 4.01 3.63 2bn0B1 SER 16 H 0.10 0.70 0.46 -0.55 8.46 9.17 2bn0B1 SER 16 HA 0.05 0.18 0.99 -0.75 4.49 4.96 2bn0B1 SER 16 HB2 0.09 0.01 0.14 -0.04 3.95 4.15 2bn0B1 SER 16 HB3 0.07 0.04 0.12 -0.04 3.93 4.11 2bn0B1 ALA 17 H 0.04 0.10 0.19 -0.55 8.40 8.18 2bn0B1 ALA 17 HA -0.04 0.34 0.71 -0.75 4.34 4.59 2bn0B1 ALA 17 HB3 -0.01 -0.01 0.11 -0.04 1.41 1.46 2bn0B1 PHE 18 H -0.33 0.57 0.33 -0.55 8.34 8.36 2bn0B1 PHE 18 HA 0.04 0.15 0.70 -0.75 4.62 4.76 2bn0B1 PHE 18 HB2 0.01 0.01 -0.04 -0.04 3.15 3.09 2bn0B1 PHE 18 HB3 0.05 0.10 -0.17 -0.04 3.06 2.99 2bn0B1 PHE 18 HD2 -0.39 0.02 -0.49 -0.04 7.28 6.38 2bn0B1 PHE 18 HE2 -0.22 0.08 -0.32 -0.04 7.38 6.87 2bn0B1 PHE 18 HZ -0.11 0.06 -0.16 -0.04 7.32 7.07 2bn0B1 ASP 19 H 0.22 0.27 -0.04 -0.55 8.40 8.31 2bn0B1 ASP 19 HA 0.18 0.12 0.99 -0.75 4.63 5.18 2bn0B1 ASP 19 HB2 0.05 0.01 -0.15 -0.04 2.71 2.58 2bn0B1 ASP 19 HB3 0.09 0.04 0.14 -0.04 2.70 2.93 2bn0B1 MET 20 H 0.28 0.47 0.15 -0.55 8.47 8.82 2bn0B1 MET 20 HA 0.24 0.07 0.69 -0.75 4.52 4.76 2bn0B1 MET 20 HB2 0.43 -0.08 0.05 -0.04 2.15 2.51 2bn0B1 MET 20 HB3 0.21 -0.19 0.20 -0.04 2.03 2.21 2bn0B1 MET 20 HG2 -0.29 0.16 -0.05 -0.04 2.63 2.41 2bn0B1 MET 20 HG3 0.15 -0.04 0.02 -0.04 2.56 2.65 2bn0B1 MET 20 HE3 -0.83 0.09 -0.12 -0.04 2.10 1.20 2bn0B1 GLY 21 H 0.05 -0.00 -0.19 -0.55 8.43 7.75 2bn0B1 GLY 21 HA2 -0.52 -0.02 0.24 -0.51 4.01 3.19 2bn0B1 GLY 21 HA3 -0.19 0.16 0.40 -0.51 4.01 3.87 2bn0B1 PRO 22 HA -0.34 0.16 0.51 -0.51 4.44 4.26 2bn0B1 PRO 22 HB2 -0.04 0.09 -0.06 -0.04 2.28 2.23 2bn0B1 PRO 22 HB3 -0.19 -0.06 -0.03 -0.04 2.02 1.70 2bn0B1 PRO 22 HG2 0.05 0.04 0.04 -0.04 2.03 2.11 2bn0B1 PRO 22 HG3 -0.02 0.04 0.01 -0.04 2.03 2.02 2bn0B1 PRO 22 HD2 -0.17 0.10 0.17 -0.04 3.68 3.75 2bn0B1 PRO 22 HD3 -0.65 0.06 0.07 -0.04 3.65 3.09 2bn0B1 ALA 23 H -0.10 0.70 0.36 -0.55 8.40 8.81 2bn0B1 ALA 23 HA 0.24 0.16 0.91 -0.75 4.34 4.89 2bn0B1 ALA 23 HB3 -0.10 -0.01 -0.06 -0.04 1.41 1.20 2bn0B1 TYR 24 H 0.34 0.38 0.28 -0.55 8.29 8.73 2bn0B1 TYR 24 HA -0.03 0.08 0.50 -0.75 4.56 4.36 2bn0B1 TYR 24 HB2 -0.18 -0.11 0.10 -0.04 3.06 2.83 2bn0B1 TYR 24 HB3 0.01 -0.00 -0.01 -0.04 2.98 2.94 2bn0B1 TYR 24 HD2 -0.07 0.00 -0.03 -0.04 7.15 7.01 2bn0B1 TYR 24 HE2 -0.03 0.01 -0.02 -0.04 6.85 6.77 2bn0B1 ARG 25 H 0.21 0.22 0.05 -0.55 8.46 8.39 2bn0B1 ARG 25 HA -0.02 0.17 0.61 -0.75 4.34 4.35 2bn0B1 ARG 25 HB2 0.09 -0.14 0.04 -0.04 1.90 1.85 2bn0B1 ARG 25 HB3 0.01 0.14 0.01 -0.04 1.80 1.92 2bn0B1 ARG 25 HG2 -0.69 0.03 -0.50 -0.04 1.67 0.47 2bn0B1 ARG 25 HG3 -0.11 -0.06 -0.06 -0.04 1.67 1.40 2bn0B1 ARG 25 HD2 -0.01 -0.01 0.08 -0.04 3.22 3.24 2bn0B1 ARG 25 HD3 -0.10 0.14 0.24 -0.04 3.22 3.46 2bn0B1 ILE 26 H 0.07 0.19 0.16 -0.55 8.25 8.13 2bn0B1 ILE 26 HA 0.21 0.07 0.86 -0.75 4.18 4.57 2bn0B1 ILE 26 HB 0.06 -0.00 0.06 -0.04 1.89 1.97 2bn0B1 ILE 26 HG12 0.07 0.03 -0.14 -0.04 1.49 1.41 2bn0B1 ILE 26 HG13 0.04 -0.02 -0.08 -0.04 1.21 1.11 2bn0B1 ILE 26 HG23 0.11 -0.00 -0.13 -0.04 0.93 0.87 2bn0B1 ILE 26 HD13 0.02 -0.00 -0.20 -0.04 0.88 0.65 2bn0B1 ILE 27 H 0.13 0.58 0.54 -0.55 8.25 8.95 2bn0B1 ILE 27 HA 0.02 0.21 0.64 -0.75 4.18 4.29 2bn0B1 ILE 27 HB 0.04 0.06 0.04 -0.04 1.89 2.00 2bn0B1 ILE 27 HG12 0.05 0.02 -0.16 -0.04 1.49 1.35 2bn0B1 ILE 27 HG13 0.10 -0.01 -0.07 -0.04 1.21 1.19 2bn0B1 ILE 27 HG23 0.01 -0.01 -0.09 -0.04 0.93 0.79 2bn0B1 ILE 27 HD13 0.02 -0.02 -0.22 -0.04 0.88 0.62 2bn0B1 SER 28 H 0.06 0.37 0.46 -0.55 8.46 8.80 2bn0B1 SER 28 HA -0.04 0.15 0.80 -0.75 4.49 4.65 2bn0B1 SER 28 HB2 -0.05 0.03 0.06 -0.04 3.95 3.95 2bn0B1 SER 28 HB3 -0.02 0.10 -0.08 -0.04 3.93 3.88 2bn0B1 VAL 29 H -0.10 0.70 0.43 -0.55 8.24 8.73 2bn0B1 VAL 29 HA -0.05 0.42 1.12 -0.75 4.13 4.86 2bn0B1 VAL 29 HB -0.23 -0.06 0.11 -0.04 2.12 1.90 2bn0B1 VAL 29 HG13 -0.27 0.01 -0.10 -0.04 0.97 0.57 2bn0B1 VAL 29 HG23 -0.12 -0.02 -0.17 -0.04 0.95 0.60 2bn0B1 LYS 30 H -0.04 0.57 0.40 -0.55 8.42 8.80 2bn0B1 LYS 30 HA -0.18 0.30 1.01 -0.75 4.32 4.70 2bn0B1 LYS 30 HB2 -0.03 -0.02 0.11 -0.04 1.87 1.89 2bn0B1 LYS 30 HB3 -0.44 0.00 -0.11 -0.04 1.79 1.20 2bn0B1 LYS 30 HG2 -0.23 -0.02 -0.19 -0.04 1.46 0.98 2bn0B1 LYS 30 HG3 -0.10 -0.02 -0.25 -0.04 1.46 1.04 2bn0B1 LYS 30 HD2 -0.11 0.02 -0.12 -0.04 1.69 1.43 2bn0B1 LYS 30 HD3 -0.08 0.01 -0.13 -0.04 1.68 1.45 2bn0B1 LYS 30 HE2 -0.01 -0.01 -0.16 -0.04 2.99 2.77 2bn0B1 LYS 30 HE3 0.07 -0.03 -0.10 -0.04 2.99 2.89 2bn0B1 ILE 31 H -0.24 0.71 0.32 -0.55 8.25 8.50 2bn0B1 ILE 31 HA 0.07 0.23 1.14 -0.75 4.18 4.86 2bn0B1 ILE 31 HB -0.06 -0.01 0.20 -0.04 1.89 1.99 2bn0B1 ILE 31 HG12 0.25 0.01 -0.20 -0.04 1.49 1.51 2bn0B1 ILE 31 HG13 0.11 -0.01 -0.23 -0.04 1.21 1.04 2bn0B1 ILE 31 HG23 0.24 0.01 -0.19 -0.04 0.93 0.94 2bn0B1 ILE 31 HD13 0.62 -0.01 -0.16 -0.04 0.88 1.29 2bn0B1 PHE 32 H 0.30 0.70 0.22 -0.55 8.34 9.01 2bn0B1 PHE 32 HA -0.00 0.26 0.35 -0.75 4.62 4.46 2bn0B1 PHE 32 HB2 0.08 -0.09 0.06 -0.04 3.15 3.16 2bn0B1 PHE 32 HB3 0.04 0.20 -0.14 -0.04 3.06 3.12 2bn0B1 PHE 32 HD2 0.02 0.13 -0.36 -0.04 7.28 7.04 2bn0B1 PHE 32 HE2 -0.02 -0.02 -0.16 -0.04 7.38 7.13 2bn0B1 PHE 32 HZ -0.07 -0.02 -0.13 -0.04 7.32 7.05 2bn0B1 SER 33 H 0.14 0.56 0.36 -0.55 8.46 8.98 2bn0B1 SER 33 HA 0.16 -0.03 1.09 -0.75 4.49 4.96 2bn0B1 SER 33 HB2 0.13 0.10 -0.13 -0.04 3.95 4.00 2bn0B1 SER 33 HB3 0.19 -0.00 -0.35 -0.04 3.93 3.73 2bn0B1 GLY 34 H 0.06 0.62 0.17 -0.55 8.43 8.73 2bn0B1 GLY 34 HA2 0.09 0.20 0.66 -0.51 4.01 4.45 2bn0B1 GLY 34 HA3 0.09 -0.09 0.45 -0.51 4.01 3.95 2bn0B1 ASP 35 H 0.01 0.14 0.16 -0.55 8.40 8.16 2bn0B1 ASP 35 HA -0.01 0.14 0.53 -0.75 4.63 4.54 2bn0B1 ASP 35 HB2 -0.21 -0.05 0.08 -0.04 2.71 2.49 2bn0B1 ASP 35 HB3 -0.03 0.05 0.01 -0.04 2.70 2.69 2bn0B1 VAL 36 H -0.19 -0.07 -0.25 -0.55 8.24 7.18 2bn0B1 VAL 36 HA -0.16 0.39 0.97 -0.75 4.13 4.58 2bn0B1 VAL 36 HB -0.28 0.25 0.23 -0.04 2.12 2.28 2bn0B1 VAL 36 HG13 -0.85 -0.02 -0.24 -0.04 0.97 -0.18 2bn0B1 VAL 36 HG23 -0.69 -0.05 -0.34 -0.04 0.95 -0.16 2bn0B1 VAL 37 H -0.07 0.57 0.17 -0.55 8.24 8.36 2bn0B1 VAL 37 HA 0.11 0.21 0.72 -0.75 4.13 4.41 2bn0B1 VAL 37 HB 0.08 0.10 0.05 -0.04 2.12 2.31 2bn0B1 VAL 37 HG13 0.14 -0.01 -0.23 -0.04 0.97 0.83 2bn0B1 VAL 37 HG23 0.08 0.01 -0.44 -0.04 0.95 0.56 2bn0B1 ASP 38 H 0.20 0.41 0.28 -0.55 8.40 8.74 2bn0B1 ASP 38 HA 0.43 -0.07 0.55 -0.75 4.63 4.79 2bn0B1 ASP 38 HB2 0.24 0.20 -0.23 -0.04 2.71 2.87 2bn0B1 ASP 38 HB3 0.13 -0.03 -0.24 -0.04 2.70 2.51 2bn0B1 GLY 39 H 0.24 0.47 0.16 -0.55 8.43 8.75 2bn0B1 GLY 39 HA2 0.05 -0.02 0.46 -0.51 4.01 3.99 2bn0B1 GLY 39 HA3 0.01 0.22 0.40 -0.51 4.01 4.13 2bn0B1 VAL 40 H -0.10 0.50 0.35 -0.55 8.24 8.44 2bn0B1 VAL 40 HA 0.15 0.32 1.18 -0.75 4.13 5.03 2bn0B1 VAL 40 HB -0.01 -0.07 0.01 -0.04 2.12 2.02 2bn0B1 VAL 40 HG13 -0.12 0.01 -0.08 -0.04 0.97 0.74 2bn0B1 VAL 40 HG23 0.09 -0.01 -0.17 -0.04 0.95 0.83 2bn0B1 ASP 41 H 0.07 0.58 0.42 -0.55 8.40 8.92 2bn0B1 ASP 41 HA 0.03 0.29 1.09 -0.75 4.63 5.28 2bn0B1 ASP 41 HB2 0.23 -0.04 0.13 -0.04 2.71 2.99 2bn0B1 ASP 41 HB3 0.09 -0.03 -0.04 -0.04 2.70 2.67 2bn0B1 VAL 42 H -0.00 0.81 0.35 -0.55 8.24 8.85 2bn0B1 VAL 42 HA 0.08 0.31 1.25 -0.75 4.13 5.01 2bn0B1 VAL 42 HB 0.24 -0.04 0.10 -0.04 2.12 2.38 2bn0B1 VAL 42 HG13 0.35 0.00 -0.18 -0.04 0.97 1.10 2bn0B1 VAL 42 HG23 0.01 -0.02 -0.23 -0.04 0.95 0.67 2bn0B1 THR 43 H 0.12 0.53 0.36 -0.55 8.28 8.75 2bn0B1 THR 43 HA -0.01 0.39 1.18 -0.75 4.39 5.19 2bn0B1 THR 43 HB 0.03 -0.09 0.18 -0.04 4.32 4.40 2bn0B1 THR 43 HG23 -0.03 0.02 -0.11 -0.04 1.22 1.05 2bn0B1 PHE 44 H -0.45 0.67 0.39 -0.55 8.34 8.40 2bn0B1 PHE 44 HA 0.06 0.11 0.95 -0.75 4.62 4.99 2bn0B1 PHE 44 HB2 0.09 0.07 0.00 -0.04 3.15 3.28 2bn0B1 PHE 44 HB3 0.08 -0.08 -0.17 -0.04 3.06 2.84 2bn0B1 PHE 44 HD2 0.11 -0.00 -0.45 -0.04 7.28 6.90 2bn0B1 PHE 44 HE2 -0.04 0.00 -0.12 -0.04 7.38 7.18 2bn0B1 PHE 44 HZ -0.02 0.03 -0.11 -0.04 7.32 7.18 2bn0B1 THR 45 H 0.24 0.45 0.37 -0.55 8.28 8.80 2bn0B1 THR 45 HA 0.07 0.29 0.90 -0.75 4.39 4.90 2bn0B1 THR 45 HB 0.13 -0.03 0.03 -0.04 4.32 4.41 2bn0B1 THR 45 HG23 0.09 0.02 -0.03 -0.04 1.22 1.25 2bn0B1 TYR 46 H 0.18 0.70 0.11 -0.55 8.29 8.73 2bn0B1 TYR 46 HA 0.14 -0.03 0.72 -0.75 4.56 4.64 2bn0B1 TYR 46 HB2 0.44 0.09 -0.21 -0.04 3.06 3.33 2bn0B1 TYR 46 HB3 0.17 -0.01 0.02 -0.04 2.98 3.12 2bn0B1 TYR 46 HD2 0.23 -0.01 0.06 -0.04 7.15 7.39 2bn0B1 TYR 46 HE2 0.16 0.03 -0.01 -0.04 6.85 6.99 2bn0B1 TYR 47 H -0.44 0.13 0.10 -0.55 8.29 7.53 2bn0B1 TYR 47 HA -0.22 0.03 0.37 -0.75 4.56 3.99 2bn0B1 TYR 47 HB2 -0.35 0.18 -0.02 -0.04 3.06 2.83 2bn0B1 TYR 47 HB3 -0.20 0.02 0.22 -0.04 2.98 2.98 2bn0B1 TYR 47 HD2 -1.06 -0.00 -0.12 -0.04 7.15 5.93 2bn0B1 TYR 47 HE2 -0.23 0.05 -0.02 -0.04 6.85 6.61 2bn0B1 GLY 48 H -0.11 0.05 -0.09 -0.55 8.43 7.74 2bn0B1 GLY 48 HA2 -0.04 -0.01 0.34 -0.51 4.01 3.79 2bn0B1 GLY 48 HA3 -0.01 0.18 0.63 -0.51 4.01 4.30 2bn0B1 LYS 49 H 0.08 0.38 -0.65 -0.55 8.42 7.68 2bn0B1 LYS 49 HA 0.03 0.13 0.66 -0.75 4.32 4.38 2bn0B1 LYS 49 HB2 0.15 0.13 0.04 -0.04 1.87 2.16 2bn0B1 LYS 49 HB3 0.05 0.01 0.02 -0.04 1.79 1.82 2bn0B1 LYS 49 HG2 0.04 -0.02 0.01 -0.04 1.46 1.46 2bn0B1 LYS 49 HG3 0.05 -0.04 -0.09 -0.04 1.46 1.33 2bn0B1 LYS 49 HD2 0.06 -0.03 0.03 -0.04 1.69 1.71 2bn0B1 LYS 49 HD3 0.13 0.16 0.07 -0.04 1.68 2.01 2bn0B1 LYS 49 HE2 0.17 0.00 -0.01 -0.04 2.99 3.11 2bn0B1 LYS 49 HE3 0.07 -0.03 0.00 -0.04 2.99 3.00 2bn0B1 THR 50 H -0.01 0.23 0.18 -0.55 8.28 8.12 2bn0B1 THR 50 HA -0.06 0.19 0.96 -0.75 4.39 4.72 2bn0B1 THR 50 HB -0.03 -0.03 0.14 -0.04 4.32 4.36 2bn0B1 THR 50 HG23 -0.07 -0.00 -0.20 -0.04 1.22 0.91 2bn0B1 GLU 51 H -0.44 0.75 0.35 -0.55 8.60 8.71 2bn0B1 GLU 51 HA -0.19 0.19 1.02 -0.75 4.29 4.56 2bn0B1 GLU 51 HB2 -0.84 0.02 -0.05 -0.04 2.09 1.19 2bn0B1 GLU 51 HB3 -0.21 -0.00 0.07 -0.04 1.99 1.81 2bn0B1 GLU 51 HG2 -0.09 0.04 -0.52 -0.04 2.34 1.73 2bn0B1 GLU 51 HG3 -0.16 0.02 -0.28 -0.04 2.34 1.87 2bn0B1 THR 52 H -0.14 0.24 0.19 -0.55 8.28 8.02 2bn0B1 THR 52 HA -0.07 0.36 1.10 -0.75 4.39 5.03 2bn0B1 THR 52 HB -0.06 -0.03 0.08 -0.04 4.32 4.27 2bn0B1 THR 52 HG23 -0.02 -0.01 -0.27 -0.04 1.22 0.88 2bn0B1 ARG 53 H 0.12 0.67 0.37 -0.55 8.46 9.06 2bn0B1 ARG 53 HA -0.07 0.19 0.96 -0.75 4.34 4.66 2bn0B1 ARG 53 HB2 0.08 -0.04 0.07 -0.04 1.90 1.97 2bn0B1 ARG 53 HB3 -0.25 0.01 0.02 -0.04 1.80 1.55 2bn0B1 ARG 53 HG2 0.44 -0.04 -0.20 -0.04 1.67 1.82 2bn0B1 ARG 53 HG3 0.35 0.05 -0.02 -0.04 1.67 2.00 2bn0B1 ARG 53 HD2 0.15 0.02 -0.01 -0.04 3.22 3.33 2bn0B1 ARG 53 HD3 0.04 0.02 0.09 -0.04 3.22 3.33 2bn0B1 HIS 54 H -0.30 0.25 0.17 -0.55 8.41 7.99 2bn0B1 HIS 54 HA -0.38 0.28 1.10 -0.75 4.63 4.87 2bn0B1 HIS 54 HB2 -0.16 -0.03 -0.10 -0.04 3.26 2.93 2bn0B1 HIS 54 HB3 -0.20 -0.03 0.05 -0.04 3.20 2.98 2bn0B1 HIS 54 HD2 -0.15 -0.06 -0.23 -0.04 6.97 6.49 2bn0B1 HIS 54 HE1 -0.33 -0.06 -0.29 -0.04 7.75 7.02 2bn0B1 TYR 55 H -0.73 0.75 0.33 -0.55 8.29 8.08 2bn0B1 TYR 55 HA -0.49 0.19 0.97 -0.75 4.56 4.48 2bn0B1 TYR 55 HB2 -0.65 -0.08 0.05 -0.04 3.06 2.34 2bn0B1 TYR 55 HB3 -1.22 0.01 -0.06 -0.04 2.98 1.67 2bn0B1 TYR 55 HD2 -0.47 0.04 -0.14 -0.04 7.15 6.55 2bn0B1 TYR 55 HE2 0.03 0.01 -0.17 -0.04 6.85 6.69 2bn0B1 GLY 56 H -0.12 0.13 0.12 -0.55 8.43 8.01 2bn0B1 GLY 56 HA2 0.01 -0.18 0.16 -0.51 4.01 3.50 2bn0B1 GLY 56 HA3 -0.06 0.24 0.98 -0.51 4.01 4.66 2bn0B1 GLY 57 H -0.01 0.35 -0.13 -0.55 8.43 8.10 2bn0B1 GLY 57 HA2 -0.06 0.12 0.56 -0.51 4.01 4.12 2bn0B1 GLY 57 HA3 -0.15 0.26 0.48 -0.51 4.01 4.08 2bn0B1 SER 58 H -0.10 0.06 0.16 -0.55 8.46 8.02 2bn0B1 SER 58 HA -0.21 0.28 0.81 -0.75 4.49 4.61 2bn0B1 SER 58 HB2 -0.14 0.01 0.13 -0.04 3.95 3.91 2bn0B1 SER 58 HB3 -0.13 0.04 -0.03 -0.04 3.93 3.77 2bn0B1 GLY 59 H -0.05 0.01 -0.11 -0.55 8.43 7.74 2bn0B1 GLY 59 HA2 -0.00 0.21 0.64 -0.51 4.01 4.35 2bn0B1 GLY 59 HA3 0.05 -0.09 0.32 -0.51 4.01 3.78 2bn0B1 GLY 60 H 0.11 0.03 0.04 -0.55 8.43 8.06 2bn0B1 GLY 60 HA2 0.13 0.03 0.15 -0.51 4.01 3.81 2bn0B1 GLY 60 HA3 0.20 -0.02 0.06 -0.51 4.01 3.75 2bn0B1 THR 61 H 0.10 0.54 0.33 -0.55 8.28 8.69 2bn0B1 THR 61 HA 0.03 0.21 0.88 -0.75 4.39 4.75 2bn0B1 THR 61 HB -0.04 0.02 0.21 -0.04 4.32 4.47 2bn0B1 THR 61 HG23 -0.24 0.03 -0.04 -0.04 1.22 0.94 2bn0B1 PRO 62 HA -0.93 0.06 0.28 -0.51 4.44 3.35 2bn0B1 PRO 62 HB2 -0.51 -0.02 -0.12 -0.04 2.28 1.58 2bn0B1 PRO 62 HB3 -1.09 0.05 -0.05 -0.04 2.02 0.89 2bn0B1 PRO 62 HG2 -0.26 0.01 0.08 -0.04 2.03 1.83 2bn0B1 PRO 62 HG3 -0.10 0.04 0.03 -0.04 2.03 1.95 2bn0B1 PRO 62 HD2 -0.11 0.07 0.23 -0.04 3.68 3.83 2bn0B1 PRO 62 HD3 0.10 0.22 0.13 -0.04 3.65 4.05 2bn0B1 HIS 63 H -0.50 0.15 0.12 -0.55 8.41 7.62 2bn0B1 HIS 63 HA -0.34 0.13 0.77 -0.75 4.63 4.44 2bn0B1 HIS 63 HB2 -1.06 -0.02 0.26 -0.04 3.26 2.40 2bn0B1 HIS 63 HB3 -1.19 -0.01 0.07 -0.04 3.20 2.02 2bn0B1 HIS 63 HD2 -0.29 0.14 0.13 -0.04 6.97 6.90 2bn0B1 HIS 63 HE1 -0.02 -0.04 0.00 -0.04 7.75 7.65 2bn0B1 GLU 64 H -0.14 0.20 0.10 -0.55 8.60 8.21 2bn0B1 GLU 64 HA -0.16 0.34 1.26 -0.75 4.29 4.98 2bn0B1 GLU 64 HB2 -0.15 -0.04 -0.09 -0.04 2.09 1.77 2bn0B1 GLU 64 HB3 -0.10 0.00 0.05 -0.04 1.99 1.90 2bn0B1 GLU 64 HG2 -0.08 -0.04 -0.47 -0.04 2.34 1.71 2bn0B1 GLU 64 HG3 -0.09 0.03 -0.19 -0.04 2.34 2.05 2bn0B1 ILE 65 H -0.14 0.87 0.41 -0.55 8.25 8.84 2bn0B1 ILE 65 HA -0.34 0.15 0.83 -0.75 4.18 4.07 2bn0B1 ILE 65 HB -0.22 -0.07 0.19 -0.04 1.89 1.74 2bn0B1 ILE 65 HG12 -0.54 0.06 -0.20 -0.04 1.49 0.77 2bn0B1 ILE 65 HG13 -0.11 0.07 -0.16 -0.04 1.21 0.96 2bn0B1 ILE 65 HG23 -0.59 0.00 -0.18 -0.04 0.93 0.12 2bn0B1 ILE 65 HD13 0.07 -0.01 -0.10 -0.04 0.88 0.80 2bn0B1 VAL 66 H -0.10 0.23 0.03 -0.55 8.24 7.85 2bn0B1 VAL 66 HA -0.06 0.18 1.05 -0.75 4.13 4.55 2bn0B1 VAL 66 HB -0.02 -0.04 0.13 -0.04 2.12 2.15 2bn0B1 VAL 66 HG13 -0.02 0.04 -0.13 -0.04 0.97 0.82 2bn0B1 VAL 66 HG23 -0.04 -0.01 -0.15 -0.04 0.95 0.71 2bn0B1 LEU 67 H -0.05 0.31 0.09 -0.55 8.37 8.18 2bn0B1 LEU 67 HA -0.05 -0.12 0.37 -0.75 4.35 3.80 2bn0B1 LEU 67 HB2 -0.05 0.11 0.15 -0.04 1.64 1.81 2bn0B1 LEU 67 HB3 -0.10 0.28 0.09 -0.04 1.64 1.87 2bn0B1 LEU 67 HG -0.05 -0.06 -0.18 -0.04 1.64 1.30 2bn0B1 LEU 67 HD13 -0.01 0.03 -0.06 -0.04 0.93 0.85 2bn0B1 LEU 67 HD23 -0.03 -0.03 -0.28 -0.04 0.89 0.50 2bn0B1 GLN 68 H -0.04 -0.01 0.16 -0.55 8.47 8.04 2bn0B1 GLN 68 HA -0.03 0.16 0.59 -0.75 4.36 4.32 2bn0B1 GLN 68 HB2 -0.00 0.04 0.12 -0.04 2.15 2.26 2bn0B1 GLN 68 HB3 -0.03 0.03 -0.02 -0.04 2.02 1.97 2bn0B1 GLN 68 HG2 -0.00 0.03 0.05 -0.04 2.40 2.44 2bn0B1 GLN 68 HG3 -0.02 -0.30 0.18 -0.04 2.39 2.21 2bn0B1 GLN 68 HE21 0.00 -0.00 -0.01 -0.04 6.97 6.92 2bn0B1 GLN 68 HE22 0.01 0.01 0.01 -0.04 7.69 7.68 2bn0B1 GLU 69 H -0.03 0.11 0.12 -0.55 8.60 8.26 2bn0B1 GLU 69 HA -0.06 0.04 0.45 -0.75 4.29 3.97 2bn0B1 GLU 69 HB2 -0.02 -0.01 0.19 -0.04 2.09 2.21 2bn0B1 GLU 69 HB3 -0.02 0.04 0.03 -0.04 1.99 1.99 2bn0B1 GLU 69 HG2 -0.01 0.01 0.04 -0.04 2.34 2.35 2bn0B1 GLU 69 HG3 -0.02 0.03 0.05 -0.04 2.34 2.36 2bn0B1 GLY 70 H -0.15 0.17 0.24 -0.55 8.43 8.15 2bn0B1 GLY 70 HA2 -0.19 0.01 0.31 -0.51 4.01 3.63 2bn0B1 GLY 70 HA3 -0.06 0.07 0.49 -0.51 4.01 4.01 2bn0B1 GLU 71 H -0.35 0.47 -0.11 -0.55 8.60 8.07 2bn0B1 GLU 71 HA -0.16 0.11 0.83 -0.75 4.29 4.32 2bn0B1 GLU 71 HB2 -0.06 0.07 -0.17 -0.04 2.09 1.88 2bn0B1 GLU 71 HB3 -0.12 0.07 -0.03 -0.04 1.99 1.86 2bn0B1 GLU 71 HG2 -0.05 0.01 -0.27 -0.04 2.34 2.00 2bn0B1 GLU 71 HG3 0.01 -0.06 -0.03 -0.04 2.34 2.21 2bn0B1 TYR 72 H 0.11 0.13 0.20 -0.55 8.29 8.17 2bn0B1 TYR 72 HA 0.01 0.26 1.02 -0.75 4.56 5.10 2bn0B1 TYR 72 HB2 0.01 0.04 -0.05 -0.04 3.06 3.02 2bn0B1 TYR 72 HB3 0.00 0.02 0.15 -0.04 2.98 3.11 2bn0B1 TYR 72 HD2 -0.01 0.00 -0.01 -0.04 7.15 7.08 2bn0B1 TYR 72 HE2 -0.04 0.07 -0.06 -0.04 6.85 6.78 2bn0B1 LEU 73 H 0.15 0.22 0.23 -0.55 8.37 8.42 2bn0B1 LEU 73 HA 0.13 0.19 0.79 -0.75 4.35 4.71 2bn0B1 LEU 73 HB2 0.09 -0.02 0.30 -0.04 1.64 1.96 2bn0B1 LEU 73 HB3 0.17 0.02 0.12 -0.04 1.64 1.92 2bn0B1 LEU 73 HG 0.03 -0.01 0.02 -0.04 1.64 1.64 2bn0B1 LEU 73 HD13 -0.06 0.01 -0.04 -0.04 0.93 0.79 2bn0B1 LEU 73 HD23 0.01 0.01 -0.10 -0.04 0.89 0.76 2bn0B1 VAL 74 H 0.14 0.61 0.41 -0.55 8.24 8.85 2bn0B1 VAL 74 HA 0.09 0.20 1.01 -0.75 4.13 4.67 2bn0B1 VAL 74 HB 0.06 0.17 0.22 -0.04 2.12 2.54 2bn0B1 VAL 74 HG13 0.10 0.03 -0.12 -0.04 0.97 0.94 2bn0B1 VAL 74 HG23 0.09 -0.04 -0.30 -0.04 0.95 0.65 2bn0B1 GLY 75 H 0.17 0.16 0.05 -0.55 8.43 8.26 2bn0B1 GLY 75 HA2 0.07 0.34 0.55 -0.51 4.01 4.46 2bn0B1 GLY 75 HA3 0.06 0.02 0.39 -0.51 4.01 3.96 2bn0B1 MET 76 H -0.00 0.47 0.22 -0.55 8.47 8.60 2bn0B1 MET 76 HA -0.17 0.27 0.98 -0.75 4.52 4.84 2bn0B1 MET 76 HB2 0.27 -0.01 -0.07 -0.04 2.15 2.29 2bn0B1 MET 76 HB3 0.08 -0.03 0.03 -0.04 2.03 2.07 2bn0B1 MET 76 HG2 -0.05 -0.02 -0.24 -0.04 2.63 2.29 2bn0B1 MET 76 HG3 -0.66 0.12 0.10 -0.04 2.56 2.08 2bn0B1 MET 76 HE3 0.33 -0.01 -0.19 -0.04 2.10 2.19 2bn0B1 ALA 77 H -0.39 0.65 0.34 -0.55 8.40 8.45 2bn0B1 ALA 77 HA -0.89 0.14 0.70 -0.75 4.34 3.54 2bn0B1 ALA 77 HB3 -0.38 0.01 -0.00 -0.04 1.41 0.99 2bn0B1 GLY 78 H -1.50 0.63 0.35 -0.55 8.43 7.36 2bn0B1 GLY 78 HA2 -0.38 -0.02 0.20 -0.51 4.01 3.31 2bn0B1 GLY 78 HA3 -0.35 0.18 0.53 -0.51 4.01 3.86 2bn0B1 GLU 79 H 0.03 0.40 0.22 -0.55 8.60 8.71 2bn0B1 GLU 79 HA 0.13 0.19 0.65 -0.75 4.29 4.50 2bn0B1 GLU 79 HB2 -0.04 -0.04 -0.07 -0.04 2.09 1.90 2bn0B1 GLU 79 HB3 0.00 0.02 -0.27 -0.04 1.99 1.70 2bn0B1 GLU 79 HG2 -0.05 0.04 -0.13 -0.04 2.34 2.15 2bn0B1 GLU 79 HG3 -0.16 0.12 -0.48 -0.04 2.34 1.78 2bn0B1 VAL 80 H 0.22 0.38 0.11 -0.55 8.24 8.41 2bn0B1 VAL 80 HA 0.09 0.08 0.59 -0.75 4.13 4.14 2bn0B1 VAL 80 HB 0.06 -0.00 -0.04 -0.04 2.12 2.10 2bn0B1 VAL 80 HG13 0.06 -0.01 -0.19 -0.04 0.97 0.79 2bn0B1 VAL 80 HG23 0.10 0.04 0.04 -0.04 0.95 1.10 2bn0B1 ALA 81 H 0.04 0.97 0.42 -0.55 8.40 9.29 2bn0B1 ALA 81 HA 0.03 0.06 0.73 -0.75 4.34 4.41 2bn0B1 ALA 81 HB3 0.01 0.02 -0.26 -0.04 1.41 1.13 2bn0B1 ASN 82 H 0.02 0.24 0.07 -0.55 8.53 8.32 2bn0B1 ASN 82 HA 0.05 0.22 0.72 -0.75 4.76 4.99 2bn0B1 ASN 82 HB2 0.02 0.02 -0.03 -0.04 2.88 2.85 2bn0B1 ASN 82 HB3 0.01 0.01 0.16 -0.04 2.79 2.93 2bn0B1 ASN 82 HD21 0.03 0.10 -0.14 -0.04 7.03 6.97 2bn0B1 ASN 82 HD22 0.02 0.00 -0.12 -0.04 7.74 7.61 2bn0B1 TYR 83 H 0.12 0.65 0.07 -0.55 8.29 8.58 2bn0B1 TYR 83 HA -0.15 0.10 0.64 -0.75 4.56 4.40 2bn0B1 TYR 83 HB2 -0.14 0.04 -0.04 -0.04 3.06 2.88 2bn0B1 TYR 83 HB3 -0.13 0.01 0.13 -0.04 2.98 2.94 2bn0B1 TYR 83 HD2 -0.30 0.02 -0.07 -0.04 7.15 6.76 2bn0B1 TYR 83 HE2 -0.11 0.02 -0.06 -0.04 6.85 6.66 2bn0B1 HIS 84 H -0.42 0.25 0.15 -0.55 8.41 7.84 2bn0B1 HIS 84 HA -0.11 0.06 0.30 -0.75 4.63 4.12 2bn0B1 HIS 84 HB2 -0.38 0.03 -0.22 -0.04 3.26 2.66 2bn0B1 HIS 84 HB3 -0.15 0.03 0.22 -0.04 3.20 3.25 2bn0B1 HIS 84 HD2 -0.95 -0.03 -0.06 -0.04 6.97 5.89 2bn0B1 HIS 84 HE1 -0.08 0.02 0.03 -0.04 7.75 7.67 2bn0B1 GLY 85 H 0.01 0.05 -0.74 -0.55 8.43 7.21 2bn0B1 GLY 85 HA2 0.03 -0.01 0.23 -0.51 4.01 3.75 2bn0B1 GLY 85 HA3 0.05 0.24 0.88 -0.51 4.01 4.67 2bn0B1 ALA 86 H 0.10 0.63 -0.14 -0.55 8.40 8.44 2bn0B1 ALA 86 HA 0.08 0.15 0.93 -0.75 4.34 4.74 2bn0B1 ALA 86 HB3 0.16 0.01 -0.01 -0.04 1.41 1.53 2bn0B1 VAL 87 H 0.06 0.12 0.17 -0.55 8.24 8.04 2bn0B1 VAL 87 HA 0.05 0.36 0.74 -0.75 4.13 4.53 2bn0B1 VAL 87 HB 0.04 -0.20 0.28 -0.04 2.12 2.20 2bn0B1 VAL 87 HG13 0.04 0.02 -0.21 -0.04 0.97 0.78 2bn0B1 VAL 87 HG23 0.03 0.02 0.01 -0.04 0.95 0.97 2bn0B1 VAL 88 H 0.05 0.61 0.45 -0.55 8.24 8.81 2bn0B1 VAL 88 HA 0.07 0.28 1.00 -0.75 4.13 4.72 2bn0B1 VAL 88 HB 0.07 0.09 -0.08 -0.04 2.12 2.16 2bn0B1 VAL 88 HG13 0.17 -0.05 -0.41 -0.04 0.97 0.63 2bn0B1 VAL 88 HG23 -0.11 0.01 -0.18 -0.04 0.95 0.63 2bn0B1 LEU 89 H 0.07 0.56 0.24 -0.55 8.37 8.70 2bn0B1 LEU 89 HA 0.08 0.04 0.66 -0.75 4.35 4.38 2bn0B1 LEU 89 HB2 0.10 0.02 0.12 -0.04 1.64 1.84 2bn0B1 LEU 89 HB3 0.12 0.02 -0.03 -0.04 1.64 1.70 2bn0B1 LEU 89 HG 0.08 0.08 -0.05 -0.04 1.64 1.72 2bn0B1 LEU 89 HD13 0.13 -0.01 -0.14 -0.04 0.93 0.86 2bn0B1 LEU 89 HD23 0.15 0.02 -0.15 -0.04 0.89 0.87 2bn0B1 GLY 90 H 0.03 0.93 0.46 -0.55 8.43 9.30 2bn0B1 GLY 90 HA2 -0.10 -0.09 0.94 -0.51 4.01 4.24 2bn0B1 GLY 90 HA3 -0.05 0.32 0.39 -0.51 4.01 4.16 2bn0B1 LYS 91 H 0.01 0.18 0.24 -0.55 8.42 8.30 2bn0B1 LYS 91 HA -0.03 0.40 0.59 -0.75 4.32 4.52 2bn0B1 LYS 91 HB2 -0.10 -0.14 -0.09 -0.04 1.87 1.50 2bn0B1 LYS 91 HB3 -0.12 -0.00 -0.18 -0.04 1.79 1.45 2bn0B1 LYS 91 HG2 -0.05 0.14 -0.53 -0.04 1.46 0.98 2bn0B1 LYS 91 HG3 -0.05 0.09 -0.63 -0.04 1.46 0.83 2bn0B1 LYS 91 HD2 -0.09 -0.06 -0.24 -0.04 1.69 1.25 2bn0B1 LYS 91 HD3 -0.10 0.04 -0.23 -0.04 1.68 1.35 2bn0B1 LYS 91 HE2 -0.05 0.11 -0.32 -0.04 2.99 2.69 2bn0B1 LYS 91 HE3 -0.05 -0.11 -0.46 -0.04 2.99 2.34 2bn0B1 LEU 92 H -0.05 0.37 0.26 -0.55 8.37 8.41 2bn0B1 LEU 92 HA -0.16 0.25 0.88 -0.75 4.35 4.57 2bn0B1 LEU 92 HB2 0.05 0.02 -0.24 -0.04 1.64 1.43 2bn0B1 LEU 92 HB3 0.09 -0.01 -0.05 -0.04 1.64 1.63 2bn0B1 LEU 92 HG -0.17 -0.01 -0.24 -0.04 1.64 1.18 2bn0B1 LEU 92 HD13 -0.12 0.04 0.03 -0.04 0.93 0.83 2bn0B1 LEU 92 HD23 0.14 -0.01 -0.14 -0.04 0.89 0.84 2bn0B1 GLY 93 H -0.36 0.67 0.44 -0.55 8.43 8.64 2bn0B1 GLY 93 HA2 -0.07 0.05 0.67 -0.51 4.01 4.15 2bn0B1 GLY 93 HA3 -0.27 0.19 0.42 -0.51 4.01 3.84 2bn0B1 PHE 94 H 0.25 0.22 0.24 -0.55 8.34 8.50 2bn0B1 PHE 94 HA 0.07 0.27 1.07 -0.75 4.62 5.27 2bn0B1 PHE 94 HB2 0.10 -0.06 -0.00 -0.04 3.15 3.15 2bn0B1 PHE 94 HB3 0.12 0.02 0.18 -0.04 3.06 3.35 2bn0B1 PHE 94 HD2 0.16 0.02 -0.06 -0.04 7.28 7.37 2bn0B1 PHE 94 HE2 0.31 -0.00 -0.13 -0.04 7.38 7.52 2bn0B1 PHE 94 HZ -0.00 -0.01 -0.11 -0.04 7.32 7.16 2bn0B1 SER 95 H 0.27 0.57 0.38 -0.55 8.46 9.13 2bn0B1 SER 95 HA 0.22 0.16 1.09 -0.75 4.49 5.21 2bn0B1 SER 95 HB2 0.09 -0.08 -0.05 -0.04 3.95 3.87 2bn0B1 SER 95 HB3 0.07 0.14 -0.03 -0.04 3.93 4.07 2bn0B1 THR 96 H 0.20 0.96 0.48 -0.55 8.28 9.36 2bn0B1 THR 96 HA 0.14 0.32 1.15 -0.75 4.39 5.24 2bn0B1 THR 96 HB 0.09 0.07 0.11 -0.04 4.32 4.56 2bn0B1 THR 96 HG23 0.17 0.02 -0.17 -0.04 1.22 1.20 2bn0B1 ASN 97 H 0.11 0.31 0.26 -0.55 8.53 8.66 2bn0B1 ASN 97 HA 0.07 0.13 0.44 -0.75 4.76 4.64 2bn0B1 ASN 97 HB2 0.08 0.05 0.23 -0.04 2.88 3.20 2bn0B1 ASN 97 HB3 0.11 0.06 0.17 -0.04 2.79 3.08 2bn0B1 ASN 97 HD21 0.04 0.02 0.07 -0.04 7.03 7.12 2bn0B1 ASN 97 HD22 0.06 0.06 -0.32 -0.04 7.74 7.49 2bn0B1 LYS 98 H 0.08 -0.19 -1.06 -0.55 8.42 6.70 2bn0B1 LYS 98 HA 0.03 0.24 0.92 -0.75 4.32 4.77 2bn0B1 LYS 98 HB2 0.05 -0.07 -0.17 -0.04 1.87 1.63 2bn0B1 LYS 98 HB3 0.06 -0.02 -0.08 -0.04 1.79 1.71 2bn0B1 LYS 98 HG2 0.03 -0.03 -0.03 -0.04 1.46 1.39 2bn0B1 LYS 98 HG3 0.02 0.00 0.07 -0.04 1.46 1.52 2bn0B1 LYS 98 HD2 0.02 -0.03 0.03 -0.04 1.69 1.67 2bn0B1 LYS 98 HD3 0.03 0.15 0.11 -0.04 1.68 1.92 2bn0B1 LYS 98 HE2 0.03 -0.10 -0.18 -0.04 2.99 2.70 2bn0B1 LYS 98 HE3 0.01 -0.02 -0.07 -0.04 2.99 2.87 2bn0B1 LYS 99 H 0.09 0.05 0.14 -0.55 8.42 8.15 2bn0B1 LYS 99 HA -0.03 0.13 0.57 -0.75 4.32 4.24 2bn0B1 LYS 99 HB2 -0.03 0.16 -0.12 -0.04 1.87 1.83 2bn0B1 LYS 99 HB3 0.05 -0.10 -0.11 -0.04 1.79 1.58 2bn0B1 LYS 99 HG2 -0.53 0.23 -0.05 -0.04 1.46 1.07 2bn0B1 LYS 99 HG3 -0.21 -0.02 0.15 -0.04 1.46 1.34 2bn0B1 LYS 99 HD2 -0.12 -0.01 -0.00 -0.04 1.69 1.51 2bn0B1 LYS 99 HD3 -0.26 -0.07 -0.07 -0.04 1.68 1.24 2bn0B1 LYS 99 HE2 -0.89 0.16 0.06 -0.04 2.99 2.28 2bn0B1 LYS 99 HE3 -0.26 -0.01 0.06 -0.04 2.99 2.73 2bn0B1 ALA 100 H -0.14 0.19 0.19 -0.55 8.40 8.09 2bn0B1 ALA 100 HA 0.07 0.12 1.06 -0.75 4.34 4.83 2bn0B1 ALA 100 HB3 -0.06 0.02 0.02 -0.04 1.41 1.35 2bn0B1 TYR 101 H 0.16 0.67 0.33 -0.55 8.29 8.90 2bn0B1 TYR 101 HA 0.00 0.15 0.93 -0.75 4.56 4.88 2bn0B1 TYR 101 HB2 0.20 -0.10 0.08 -0.04 3.06 3.21 2bn0B1 TYR 101 HB3 0.36 -0.01 -0.01 -0.04 2.98 3.28 2bn0B1 TYR 101 HD2 0.16 0.02 -0.17 -0.04 7.15 7.12 2bn0B1 TYR 101 HE2 0.06 -0.02 -0.11 -0.04 6.85 6.75 2bn0B1 GLY 102 H -0.21 0.11 0.11 -0.55 8.43 7.89 2bn0B1 GLY 102 HA2 -1.03 0.16 0.17 -0.51 4.01 2.80 2bn0B1 GLY 102 HA3 -1.44 -0.04 0.33 -0.51 4.01 2.36 2bn0B1 PRO 103 HA -0.53 0.20 0.04 -0.51 4.44 3.64 2bn0B1 PRO 103 HB2 -0.22 0.05 -0.11 -0.04 2.28 1.95 2bn0B1 PRO 103 HB3 -0.25 -0.08 -0.24 -0.04 2.02 1.41 2bn0B1 PRO 103 HG2 -0.24 0.01 -0.12 -0.04 2.03 1.64 2bn0B1 PRO 103 HG3 -0.28 0.04 -0.16 -0.04 2.03 1.59 2bn0B1 PRO 103 HD2 -0.21 0.05 0.18 -0.04 3.68 3.66 2bn0B1 PRO 103 HD3 -0.22 0.14 0.06 -0.04 3.65 3.59 2bn0B1 PHE 104 H -0.20 0.65 0.35 -0.55 8.34 8.58 2bn0B1 PHE 104 HA -0.15 0.16 0.96 -0.75 4.62 4.83 2bn0B1 PHE 104 HB2 -0.03 -0.02 0.10 -0.04 3.15 3.15 2bn0B1 PHE 104 HB3 -0.22 0.01 0.09 -0.04 3.06 2.90 2bn0B1 PHE 104 HD2 -0.29 0.06 0.06 -0.04 7.28 7.07 2bn0B1 PHE 104 HE2 -0.00 -0.02 -0.04 -0.04 7.38 7.28 2bn0B1 PHE 104 HZ 0.17 -0.03 -0.06 -0.04 7.32 7.36 2bn0B1 GLY 105 H 0.06 0.16 0.07 -0.55 8.43 8.17 2bn0B1 GLY 105 HA2 0.04 0.07 0.24 -0.51 4.01 3.85 2bn0B1 GLY 105 HA3 0.01 0.33 0.84 -0.51 4.01 4.68 2bn0B1 ASN 106 H -0.03 0.37 0.08 -0.55 8.53 8.41 2bn0B1 ASN 106 HA -0.02 0.20 0.94 -0.75 4.76 5.13 2bn0B1 ASN 106 HB2 0.01 -0.03 0.16 -0.04 2.88 2.98 2bn0B1 ASN 106 HB3 0.00 -0.04 0.21 -0.04 2.79 2.92 2bn0B1 ASN 106 HD21 0.05 -0.04 -0.08 -0.04 7.03 6.92 2bn0B1 ASN 106 HD22 0.03 -0.07 -0.07 -0.04 7.74 7.59 2bn0B1 THR 107 H -0.05 0.37 0.02 -0.55 8.28 8.07 2bn0B1 THR 107 HA -0.02 0.13 1.08 -0.75 4.39 4.82 2bn0B1 THR 107 HB -0.10 -0.08 0.21 -0.04 4.32 4.31 2bn0B1 THR 107 HG23 0.02 0.01 -0.12 -0.04 1.22 1.08 2bn0B1 GLY 108 H -0.02 0.12 0.05 -0.55 8.43 8.03 2bn0B1 GLY 108 HA2 -0.03 0.10 0.42 -0.51 4.01 3.99 2bn0B1 GLY 108 HA3 -0.02 0.03 0.27 -0.51 4.01 3.77 2bn0B1 GLY 109 H -0.01 0.34 0.13 -0.55 8.43 8.35 2bn0B1 GLY 109 HA2 0.01 -0.02 0.35 -0.51 4.01 3.84 2bn0B1 GLY 109 HA3 0.02 0.31 0.48 -0.51 4.01 4.31 2bn0B1 THR 110 H 0.04 0.17 0.18 -0.55 8.28 8.12 2bn0B1 THR 110 HA 0.03 0.11 0.64 -0.75 4.39 4.41 2bn0B1 THR 110 HB 0.04 -0.01 0.13 -0.04 4.32 4.44 2bn0B1 THR 110 HG23 0.05 -0.02 0.13 -0.04 1.22 1.34 2bn0B1 PRO 111 HA -0.05 0.19 0.70 -0.51 4.44 4.77 2bn0B1 PRO 111 HB2 -0.12 0.00 0.09 -0.04 2.28 2.20 2bn0B1 PRO 111 HB3 -0.09 0.01 0.16 -0.04 2.02 2.07 2bn0B1 PRO 111 HG2 -0.02 0.00 0.03 -0.04 2.03 2.00 2bn0B1 PRO 111 HG3 -0.04 0.02 0.09 -0.04 2.03 2.06 2bn0B1 PRO 111 HD2 0.01 0.01 0.30 -0.04 3.68 3.96 2bn0B1 PRO 111 HD3 -0.01 0.27 0.38 -0.04 3.65 4.24 2bn0B1 PHE 112 H -0.43 0.51 0.37 -0.55 8.34 8.24 2bn0B1 PHE 112 HA -0.19 0.08 0.57 -0.75 4.62 4.33 2bn0B1 PHE 112 HB2 -0.78 0.00 0.10 -0.04 3.15 2.43 2bn0B1 PHE 112 HB3 -0.19 0.12 -0.21 -0.04 3.06 2.74 2bn0B1 PHE 112 HD2 -0.84 0.05 -0.31 -0.04 7.28 6.13 2bn0B1 PHE 112 HE2 -0.35 -0.00 -0.30 -0.04 7.38 6.68 2bn0B1 PHE 112 HZ -0.17 0.05 -0.23 -0.04 7.32 6.93 2bn0B1 SER 113 H -0.17 0.33 0.25 -0.55 8.46 8.31 2bn0B1 SER 113 HA -0.46 0.16 0.92 -0.75 4.49 4.35 2bn0B1 SER 113 HB2 -0.18 0.00 0.02 -0.04 3.95 3.76 2bn0B1 SER 113 HB3 -0.26 0.04 -0.08 -0.04 3.93 3.58 2bn0B1 LEU 114 H -0.18 0.45 0.16 -0.55 8.37 8.25 2bn0B1 LEU 114 HA -0.02 0.20 0.85 -0.75 4.35 4.63 2bn0B1 LEU 114 HB2 -0.20 -0.01 -0.12 -0.04 1.64 1.26 2bn0B1 LEU 114 HB3 -0.04 -0.08 0.21 -0.04 1.64 1.68 2bn0B1 LEU 114 HG 0.10 0.06 -0.22 -0.04 1.64 1.53 2bn0B1 LEU 114 HD13 0.28 0.01 -0.02 -0.04 0.93 1.15 2bn0B1 LEU 114 HD23 0.26 -0.02 -0.10 -0.04 0.89 0.99 2bn0B1 PRO 115 HA 0.00 0.10 0.70 -0.51 4.44 4.74 2bn0B1 PRO 115 HB2 -0.00 0.06 -0.05 -0.04 2.28 2.25 2bn0B1 PRO 115 HB3 -0.02 0.00 0.03 -0.04 2.02 1.99 2bn0B1 PRO 115 HG2 0.01 0.02 0.06 -0.04 2.03 2.08 2bn0B1 PRO 115 HG3 -0.02 0.04 0.01 -0.04 2.03 2.01 2bn0B1 PRO 115 HD2 -0.01 0.15 0.07 -0.04 3.68 3.85 2bn0B1 PRO 115 HD3 -0.05 0.04 -0.12 -0.04 3.65 3.48 2bn0B1 ILE 116 H 0.03 0.55 0.23 -0.55 8.25 8.52 2bn0B1 ILE 116 HA 0.04 0.08 0.85 -0.75 4.18 4.39 2bn0B1 ILE 116 HB 0.05 0.11 0.02 -0.04 1.89 2.03 2bn0B1 ILE 116 HG12 0.06 0.01 -0.28 -0.04 1.49 1.25 2bn0B1 ILE 116 HG13 0.06 0.02 -0.68 -0.04 1.21 0.57 2bn0B1 ILE 116 HG23 0.03 -0.02 -0.50 -0.04 0.93 0.40 2bn0B1 ILE 116 HD13 0.09 -0.05 -0.34 -0.04 0.88 0.53 2bn0B1 ALA 117 H 0.02 0.17 0.04 -0.55 8.40 8.08 2bn0B1 ALA 117 HA 0.02 0.12 0.53 -0.75 4.34 4.25 2bn0B1 ALA 117 HB3 0.01 -0.00 0.05 -0.04 1.41 1.42 2bn0B1 ALA 118 H 0.01 0.09 -0.17 -0.55 8.40 7.79 2bn0B1 ALA 118 HA -0.00 0.14 0.68 -0.75 4.34 4.41 2bn0B1 ALA 118 HB3 0.00 0.01 -0.02 -0.04 1.41 1.36 2bn0B1 GLY 119 H -0.03 0.22 0.13 -0.55 8.43 8.21 2bn0B1 GLY 119 HA2 -0.05 0.16 0.48 -0.51 4.01 4.10 2bn0B1 GLY 119 HA3 -0.01 0.11 0.91 -0.51 4.01 4.51 2bn0B1 LYS 120 H -0.02 0.35 0.41 -0.55 8.42 8.61 2bn0B1 LYS 120 HA 0.03 0.20 0.72 -0.75 4.32 4.52 2bn0B1 LYS 120 HB2 0.04 -0.03 0.19 -0.04 1.87 2.03 2bn0B1 LYS 120 HB3 -0.12 0.04 -0.17 -0.04 1.79 1.49 2bn0B1 LYS 120 HG2 -0.12 -0.04 -0.11 -0.04 1.46 1.16 2bn0B1 LYS 120 HG3 -0.03 -0.01 -0.43 -0.04 1.46 0.95 2bn0B1 LYS 120 HD2 0.05 -0.01 0.00 -0.04 1.69 1.69 2bn0B1 LYS 120 HD3 -0.47 -0.02 -0.07 -0.04 1.68 1.07 2bn0B1 LYS 120 HE2 -0.12 -0.08 -0.10 -0.04 2.99 2.66 2bn0B1 LYS 120 HE3 -0.03 0.03 -0.11 -0.04 2.99 2.83 2bn0B1 ILE 121 H 0.06 0.47 0.37 -0.55 8.25 8.59 2bn0B1 ILE 121 HA 0.01 0.29 0.88 -0.75 4.18 4.60 2bn0B1 ILE 121 HB 0.04 -0.06 0.20 -0.04 1.89 2.03 2bn0B1 ILE 121 HG12 0.08 0.03 -0.08 -0.04 1.49 1.49 2bn0B1 ILE 121 HG13 0.10 0.03 -0.13 -0.04 1.21 1.18 2bn0B1 ILE 121 HG23 -0.29 -0.02 0.03 -0.04 0.93 0.60 2bn0B1 ILE 121 HD13 0.28 -0.02 -0.14 -0.04 0.88 0.96 2bn0B1 SER 122 H -0.04 0.53 0.38 -0.55 8.46 8.78 2bn0B1 SER 122 HA -0.05 0.14 0.84 -0.75 4.49 4.67 2bn0B1 SER 122 HB2 -0.03 0.11 0.18 -0.04 3.95 4.17 2bn0B1 SER 122 HB3 -0.02 0.03 -0.18 -0.04 3.93 3.72 2bn0B1 GLY 123 H -0.27 0.19 0.29 -0.55 8.43 8.09 2bn0B1 GLY 123 HA2 -0.20 0.13 0.39 -0.51 4.01 3.83 2bn0B1 GLY 123 HA3 -0.16 0.19 0.30 -0.51 4.01 3.83 2bn0B1 PHE 124 H 0.24 0.29 0.17 -0.55 8.34 8.48 2bn0B1 PHE 124 HA 0.27 0.36 0.96 -0.75 4.62 5.45 2bn0B1 PHE 124 HB2 0.25 -0.06 -0.03 -0.04 3.15 3.27 2bn0B1 PHE 124 HB3 0.28 0.04 0.09 -0.04 3.06 3.43 2bn0B1 PHE 124 HD2 0.18 0.06 -0.07 -0.04 7.28 7.41 2bn0B1 PHE 124 HE2 0.25 -0.01 -0.11 -0.04 7.38 7.47 2bn0B1 PHE 124 HZ -0.28 -0.02 -0.09 -0.04 7.32 6.89 2bn0B1 PHE 125 H 0.06 0.51 0.31 -0.55 8.34 8.67 2bn0B1 PHE 125 HA -0.36 0.13 0.46 -0.75 4.62 4.09 2bn0B1 PHE 125 HB2 -0.18 0.12 0.25 -0.04 3.15 3.30 2bn0B1 PHE 125 HB3 0.11 -0.01 -0.15 -0.04 3.06 2.97 2bn0B1 PHE 125 HD2 -0.20 -0.02 -0.41 -0.04 7.28 6.61 2bn0B1 PHE 125 HE2 -0.26 0.12 -0.21 -0.04 7.38 7.00 2bn0B1 PHE 125 HZ -0.27 0.17 -0.48 -0.04 7.32 6.70 2bn0B1 GLY 126 H -0.82 0.58 0.33 -0.55 8.43 7.97 2bn0B1 GLY 126 HA2 -0.39 0.03 0.15 -0.51 4.01 3.29 2bn0B1 GLY 126 HA3 -0.62 0.24 0.61 -0.51 4.01 3.73 2bn0B1 ARG 127 H -0.10 0.46 0.20 -0.55 8.46 8.46 2bn0B1 ARG 127 HA 0.04 0.30 0.72 -0.75 4.34 4.65 2bn0B1 ARG 127 HB2 0.02 -0.12 -0.20 -0.04 1.90 1.56 2bn0B1 ARG 127 HB3 0.05 0.15 -0.25 -0.04 1.80 1.71 2bn0B1 ARG 127 HG2 -0.04 -0.00 -0.31 -0.04 1.67 1.27 2bn0B1 ARG 127 HG3 -0.08 -0.12 -0.46 -0.04 1.67 0.97 2bn0B1 ARG 127 HD2 -0.03 -0.06 -0.10 -0.04 3.22 2.99 2bn0B1 ARG 127 HD3 0.00 -0.00 -0.25 -0.04 3.22 2.93 2bn0B1 GLY 128 H 0.20 0.60 0.33 -0.55 8.43 9.01 2bn0B1 GLY 128 HA2 0.17 -0.08 0.87 -0.51 4.01 4.46 2bn0B1 GLY 128 HA3 0.19 0.03 0.36 -0.51 4.01 4.08 2bn0B1 GLY 129 H 0.08 0.52 0.13 -0.55 8.43 8.62 2bn0B1 GLY 129 HA2 0.04 0.18 0.57 -0.51 4.01 4.29 2bn0B1 GLY 129 HA3 0.05 -0.09 0.47 -0.51 4.01 3.94 2bn0B1 LYS 130 H -0.03 0.13 0.19 -0.55 8.42 8.15 2bn0B1 LYS 130 HA -0.23 0.11 0.60 -0.75 4.32 4.05 2bn0B1 LYS 130 HB2 -0.18 0.04 0.13 -0.04 1.87 1.82 2bn0B1 LYS 130 HB3 -0.35 -0.01 0.11 -0.04 1.79 1.49 2bn0B1 LYS 130 HG2 -1.49 -0.02 -0.05 -0.04 1.46 -0.14 2bn0B1 LYS 130 HG3 -0.40 -0.02 0.13 -0.04 1.46 1.13 2bn0B1 LYS 130 HD2 -0.12 0.03 0.03 -0.04 1.69 1.59 2bn0B1 LYS 130 HD3 -0.08 0.01 0.00 -0.04 1.68 1.57 2bn0B1 LYS 130 HE2 0.07 0.04 -0.00 -0.04 2.99 3.05 2bn0B1 LYS 130 HE3 0.10 -0.02 -0.03 -0.04 2.99 3.00 2bn0B1 PHE 131 H 0.06 0.00 -0.00 -0.55 8.34 7.85 2bn0B1 PHE 131 HA 0.05 0.33 0.96 -0.75 4.62 5.20 2bn0B1 PHE 131 HB2 0.07 -0.06 -0.14 -0.04 3.15 2.98 2bn0B1 PHE 131 HB3 0.03 0.22 0.04 -0.04 3.06 3.31 2bn0B1 PHE 131 HD2 0.08 -0.01 -0.13 -0.04 7.28 7.18 2bn0B1 PHE 131 HE2 0.15 -0.01 -0.08 -0.04 7.38 7.40 2bn0B1 PHE 131 HZ 0.26 0.02 -0.07 -0.04 7.32 7.49 2bn0B1 LEU 132 H 0.23 0.74 0.19 -0.55 8.37 8.99 2bn0B1 LEU 132 HA 0.16 0.04 0.64 -0.75 4.35 4.44 2bn0B1 LEU 132 HB2 0.13 0.00 -0.18 -0.04 1.64 1.55 2bn0B1 LEU 132 HB3 0.14 0.02 0.12 -0.04 1.64 1.87 2bn0B1 LEU 132 HG 0.18 0.01 -0.26 -0.04 1.64 1.52 2bn0B1 LEU 132 HD13 0.20 0.02 -0.11 -0.04 0.93 0.99 2bn0B1 LEU 132 HD23 0.15 -0.02 -0.17 -0.04 0.89 0.81 2bn0B1 ASP 133 H 0.16 0.19 0.15 -0.55 8.40 8.35 2bn0B1 ASP 133 HA 0.12 -0.04 0.42 -0.75 4.63 4.37 2bn0B1 ASP 133 HB2 0.10 0.05 -0.39 -0.04 2.71 2.44 2bn0B1 ASP 133 HB3 0.07 0.00 -0.27 -0.04 2.70 2.46 2bn0B1 ALA 134 H 0.11 0.54 0.09 -0.55 8.40 8.60 2bn0B1 ALA 134 HA 0.03 0.26 0.72 -0.75 4.34 4.59 2bn0B1 ALA 134 HB3 -0.06 -0.01 -0.38 -0.04 1.41 0.92 2bn0B1 ILE 135 H -0.03 0.57 0.24 -0.55 8.25 8.48 2bn0B1 ILE 135 HA -0.12 0.26 0.94 -0.75 4.18 4.51 2bn0B1 ILE 135 HB 0.19 0.01 -0.22 -0.04 1.89 1.84 2bn0B1 ILE 135 HG12 0.34 0.06 -0.07 -0.04 1.49 1.78 2bn0B1 ILE 135 HG13 0.30 0.01 0.19 -0.04 1.21 1.67 2bn0B1 ILE 135 HG23 0.18 -0.01 -0.07 -0.04 0.93 0.99 2bn0B1 ILE 135 HD13 0.20 -0.02 -0.07 -0.04 0.88 0.95 2bn0B1 GLY 136 H -0.42 0.64 0.46 -0.55 8.43 8.56 2bn0B1 GLY 136 HA2 -0.17 0.06 0.80 -0.51 4.01 4.20 2bn0B1 GLY 136 HA3 -1.37 0.10 0.17 -0.51 4.01 2.40 2bn0B1 VAL 137 H 0.04 0.50 0.24 -0.55 8.24 8.48 2bn0B1 VAL 137 HA 0.07 0.24 1.04 -0.75 4.13 4.74 2bn0B1 VAL 137 HB -0.04 0.01 0.14 -0.04 2.12 2.20 2bn0B1 VAL 137 HG13 0.23 -0.01 -0.21 -0.04 0.97 0.93 2bn0B1 VAL 137 HG23 0.19 -0.01 -0.14 -0.04 0.95 0.95 2bn0B1 TYR 138 H 0.14 0.28 0.15 -0.55 8.29 8.32 2bn0B1 TYR 138 HA 0.05 0.25 0.82 -0.75 4.56 4.93 2bn0B1 TYR 138 HB2 -0.05 -0.14 -0.09 -0.04 3.06 2.73 2bn0B1 TYR 138 HB3 -0.01 0.10 -0.14 -0.04 2.98 2.89 2bn0B1 TYR 138 HD2 0.04 -0.04 -0.34 -0.04 7.15 6.77 2bn0B1 TYR 138 HE2 0.01 0.03 -0.17 -0.04 6.85 6.68 2bn0B1 LEU 139 H 0.07 0.67 0.35 -0.55 8.37 8.90 2bn0B1 LEU 139 HA 0.05 0.38 1.19 -0.75 4.35 5.21 2bn0B1 LEU 139 HB2 0.04 -0.02 0.09 -0.04 1.64 1.71 2bn0B1 LEU 139 HB3 0.04 0.03 0.05 -0.04 1.64 1.71 2bn0B1 LEU 139 HG 0.08 -0.07 -0.26 -0.04 1.64 1.35 2bn0B1 LEU 139 HD13 0.07 -0.01 -0.10 -0.04 0.93 0.86 2bn0B1 LEU 139 HD23 0.08 0.02 -0.20 -0.04 0.89 0.75 2bn0B1 GLU 140 H 0.01 0.46 0.36 -0.55 8.60 8.89 2bn0B1 GLU 140 HA 0.01 0.20 0.78 -0.75 4.29 4.53 2bn0B1 GLU 140 HB2 -0.02 -0.02 -0.06 -0.04 2.09 1.95 2bn0B1 GLU 140 HB3 -0.01 0.01 0.05 -0.04 1.99 2.00 2bn0B1 GLU 140 HG2 0.04 0.12 -0.06 -0.04 2.34 2.40 2bn0B1 GLU 140 HG3 0.04 -0.12 -0.61 -0.04 2.34 1.61 2bn0B1 PRO 141 HA -0.03 0.11 0.19 -0.51 4.44 4.20 2bn0B1 PRO 141 HB2 -0.03 0.03 0.06 -0.04 2.28 2.31 2bn0B1 PRO 141 HB3 -0.02 0.04 0.05 -0.04 2.02 2.05 2bn0B1 PRO 141 HG2 -0.00 0.06 0.06 -0.04 2.03 2.10 2bn0B1 PRO 141 HG3 -0.01 0.05 0.03 -0.04 2.03 2.06 2bn0B1 PRO 141 HD2 -0.01 0.13 0.16 -0.04 3.68 3.91 2bn0B1 PRO 141 HD3 0.00 0.17 0.18 -0.04 3.65 3.96