============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 14 rings ring int. center anis. iso. TYR 6 0.840 59.661 94.902 109.459 -99.200 -91.000 HIS 7 0.900 55.210 103.783 112.852 -99.200 -91.000 HIS 29 0.900 56.702 59.097 133.583 -99.200 -91.000 HIS 39 0.900 50.492 74.358 112.834 -99.200 -91.000 TYR 40 0.840 54.280 64.841 116.040 -99.200 -91.000 HIS 41 0.900 47.048 63.204 116.271 -99.200 -91.000 PHE 42 1.000 50.934 67.229 123.245 -99.200 -91.000 PHE 51 1.000 49.982 63.263 125.857 -99.200 -91.000 TYR 59 0.840 41.580 69.050 121.152 -99.200 -91.000 PHE 71 1.000 56.618 68.705 127.073 -99.200 -91.000 PHE 84 1.000 45.998 68.344 113.807 -99.200 -91.000 HIS 87 0.900 39.492 68.156 103.527 -99.200 -91.000 PHE 91 1.000 45.262 60.364 105.618 -99.200 -91.000 PHE 93 1.000 50.995 64.024 112.447 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1a5nB1 MET 1 HA -0.01 -0.08 0.18 -0.75 4.52 3.85 1a5nB1 MET 1 HB2 -0.01 -0.01 0.04 -0.04 2.15 2.12 1a5nB1 MET 1 HB3 -0.01 -0.01 0.05 -0.04 2.03 2.02 1a5nB1 MET 1 HG2 -0.00 -0.01 -0.05 -0.04 2.63 2.52 1a5nB1 MET 1 HG3 -0.00 -0.01 -0.05 -0.04 2.56 2.45 1a5nB1 MET 1 HE3 -0.00 0.00 -0.10 -0.04 2.10 1.95 1a5nB1 ILE 2 H -0.01 0.17 0.03 -0.55 8.25 7.89 1a5nB1 ILE 2 HA -0.01 0.22 0.85 -0.75 4.18 4.48 1a5nB1 ILE 2 HB -0.02 -0.08 0.11 -0.04 1.89 1.86 1a5nB1 ILE 2 HG12 -0.02 0.09 -0.02 -0.04 1.49 1.50 1a5nB1 ILE 2 HG13 -0.02 0.01 -0.37 -0.04 1.21 0.79 1a5nB1 ILE 2 HG23 -0.03 0.02 -0.08 -0.04 0.93 0.81 1a5nB1 ILE 2 HD13 -0.02 -0.02 -0.02 -0.04 0.88 0.78 1a5nB1 PRO 3 HA 0.00 -0.03 0.50 -0.51 4.44 4.41 1a5nB1 PRO 3 HB2 -0.01 0.03 0.08 -0.04 2.28 2.34 1a5nB1 PRO 3 HB3 -0.00 0.02 0.08 -0.04 2.02 2.07 1a5nB1 PRO 3 HG2 -0.01 0.04 0.06 -0.04 2.03 2.08 1a5nB1 PRO 3 HG3 -0.00 0.03 0.03 -0.04 2.03 2.05 1a5nB1 PRO 3 HD2 -0.01 0.10 0.18 -0.04 3.68 3.91 1a5nB1 PRO 3 HD3 -0.01 0.26 0.02 -0.04 3.65 3.88 1a5nB1 GLY 4 H 0.01 0.10 0.20 -0.55 8.43 8.20 1a5nB1 GLY 4 HA2 0.04 0.00 0.33 -0.51 4.01 3.87 1a5nB1 GLY 4 HA3 0.01 0.02 0.29 -0.51 4.01 3.81 1a5nB1 GLU 5 H 0.01 0.28 -0.27 -0.55 8.60 8.08 1a5nB1 GLU 5 HA -0.08 0.03 0.39 -0.75 4.29 3.88 1a5nB1 GLU 5 HB2 -0.00 -0.01 0.09 -0.04 2.09 2.13 1a5nB1 GLU 5 HB3 -0.02 0.03 0.04 -0.04 1.99 2.00 1a5nB1 GLU 5 HG2 0.02 -0.01 0.08 -0.04 2.34 2.39 1a5nB1 GLU 5 HG3 0.04 0.01 -0.28 -0.04 2.34 2.07 1a5nB1 TYR 6 H 0.03 0.09 0.18 -0.55 8.29 8.03 1a5nB1 TYR 6 HA 0.04 0.17 0.67 -0.75 4.56 4.69 1a5nB1 TYR 6 HB2 0.03 -0.01 0.05 -0.04 3.06 3.09 1a5nB1 TYR 6 HB3 0.04 -0.07 -0.03 -0.04 2.98 2.88 1a5nB1 TYR 6 HD2 0.02 0.04 -0.13 -0.04 7.15 7.03 1a5nB1 TYR 6 HE2 0.01 0.01 -0.01 -0.04 6.85 6.81 1a5nB1 HIS 7 H 0.17 0.20 -0.11 -0.55 8.41 8.13 1a5nB1 HIS 7 HA 0.06 0.18 0.72 -0.75 4.63 4.83 1a5nB1 HIS 7 HB2 0.04 0.05 -0.12 -0.04 3.26 3.19 1a5nB1 HIS 7 HB3 0.03 -0.03 0.13 -0.04 3.20 3.29 1a5nB1 HIS 7 HD2 0.02 0.08 -0.06 -0.04 6.97 6.96 1a5nB1 HIS 7 HE1 0.01 -0.02 -0.02 -0.04 7.75 7.67 1a5nB1 VAL 8 H 0.14 0.14 -0.09 -0.55 8.24 7.89 1a5nB1 VAL 8 HA -0.04 0.04 0.58 -0.75 4.13 3.94 1a5nB1 VAL 8 HB 0.06 0.00 0.01 -0.04 2.12 2.15 1a5nB1 VAL 8 HG13 -0.00 0.07 -0.07 -0.04 0.97 0.92 1a5nB1 VAL 8 HG23 0.10 -0.01 -0.02 -0.04 0.95 0.98 1a5nB1 LYS 9 H -0.08 0.08 0.15 -0.55 8.42 8.01 1a5nB1 LYS 9 HA -0.10 0.13 0.62 -0.75 4.32 4.23 1a5nB1 LYS 9 HB2 -0.07 0.04 0.10 -0.04 1.87 1.91 1a5nB1 LYS 9 HB3 -0.13 -0.01 0.10 -0.04 1.79 1.71 1a5nB1 LYS 9 HG2 -0.06 -0.07 0.08 -0.04 1.46 1.36 1a5nB1 LYS 9 HG3 -0.04 0.07 -0.15 -0.04 1.46 1.29 1a5nB1 LYS 9 HD2 -0.04 0.05 -0.00 -0.04 1.69 1.65 1a5nB1 LYS 9 HD3 -0.06 -0.02 0.02 -0.04 1.68 1.58 1a5nB1 LYS 9 HE2 -0.04 -0.03 0.00 -0.04 2.99 2.88 1a5nB1 LYS 9 HE3 -0.03 0.01 -0.03 -0.04 2.99 2.90 1a5nB1 PRO 10 HA 0.01 0.06 0.48 -0.51 4.44 4.47 1a5nB1 PRO 10 HB2 0.01 0.01 0.01 -0.04 2.28 2.26 1a5nB1 PRO 10 HB3 0.02 0.03 0.11 -0.04 2.02 2.14 1a5nB1 PRO 10 HG2 -0.00 0.01 0.08 -0.04 2.03 2.08 1a5nB1 PRO 10 HG3 0.01 0.03 0.08 -0.04 2.03 2.10 1a5nB1 PRO 10 HD2 -0.03 0.05 0.24 -0.04 3.68 3.89 1a5nB1 PRO 10 HD3 0.01 0.19 0.21 -0.04 3.65 4.01 1a5nB1 GLY 11 H 0.00 0.23 0.22 -0.55 8.43 8.34 1a5nB1 GLY 11 HA2 -0.00 -0.01 0.28 -0.51 4.01 3.77 1a5nB1 GLY 11 HA3 -0.01 0.18 0.74 -0.51 4.01 4.41 1a5nB1 GLN 12 H -0.00 0.27 0.19 -0.55 8.47 8.38 1a5nB1 GLN 12 HA 0.00 0.17 0.83 -0.75 4.36 4.61 1a5nB1 GLN 12 HB2 -0.00 -0.03 -0.06 -0.04 2.15 2.01 1a5nB1 GLN 12 HB3 0.00 0.05 -0.03 -0.04 2.02 2.00 1a5nB1 GLN 12 HG2 0.00 0.05 0.02 -0.04 2.40 2.43 1a5nB1 GLN 12 HG3 0.00 -0.04 -0.49 -0.04 2.39 1.82 1a5nB1 GLN 12 HE21 -0.00 -0.00 -0.04 -0.04 6.97 6.89 1a5nB1 GLN 12 HE22 0.00 0.01 -0.06 -0.04 7.69 7.60 1a5nB1 ILE 13 H 0.00 0.22 0.15 -0.55 8.25 8.08 1a5nB1 ILE 13 HA -0.00 0.16 0.84 -0.75 4.18 4.43 1a5nB1 ILE 13 HB 0.00 -0.02 0.06 -0.04 1.89 1.90 1a5nB1 ILE 13 HG12 -0.00 -0.07 -0.20 -0.04 1.49 1.17 1a5nB1 ILE 13 HG13 0.00 0.02 -0.05 -0.04 1.21 1.14 1a5nB1 ILE 13 HG23 0.00 0.01 -0.15 -0.04 0.93 0.76 1a5nB1 ILE 13 HD13 -0.01 0.03 -0.09 -0.04 0.88 0.78 1a5nB1 ALA 14 H 0.00 0.19 0.13 -0.55 8.40 8.18 1a5nB1 ALA 14 HA 0.00 0.12 0.75 -0.75 4.34 4.46 1a5nB1 ALA 14 HB3 0.00 0.02 0.06 -0.04 1.41 1.45 1a5nB1 LEU 15 H 0.00 0.19 0.10 -0.55 8.37 8.11 1a5nB1 LEU 15 HA 0.01 0.12 0.77 -0.75 4.35 4.51 1a5nB1 LEU 15 HB2 0.01 0.06 -0.05 -0.04 1.64 1.62 1a5nB1 LEU 15 HB3 0.02 -0.01 -0.02 -0.04 1.64 1.59 1a5nB1 LEU 15 HG 0.01 0.06 -0.11 -0.04 1.64 1.56 1a5nB1 LEU 15 HD13 0.02 -0.00 -0.07 -0.04 0.93 0.84 1a5nB1 LEU 15 HD23 0.02 0.00 -0.15 -0.04 0.89 0.72 1a5nB1 ASN 16 H 0.02 0.12 0.11 -0.55 8.53 8.23 1a5nB1 ASN 16 HA 0.02 0.04 0.28 -0.75 4.76 4.34 1a5nB1 ASN 16 HB2 0.00 0.10 -0.13 -0.04 2.88 2.81 1a5nB1 ASN 16 HB3 0.01 0.04 0.07 -0.04 2.79 2.87 1a5nB1 ASN 16 HD21 0.01 0.06 -0.12 -0.04 7.03 6.94 1a5nB1 ASN 16 HD22 -0.00 0.04 -0.28 -0.04 7.74 7.45 1a5nB1 THR 17 H 0.01 0.03 -0.30 -0.55 8.28 7.47 1a5nB1 THR 17 HA 0.00 0.08 0.37 -0.75 4.39 4.09 1a5nB1 THR 17 HB 0.00 -0.01 -0.04 -0.04 4.32 4.24 1a5nB1 THR 17 HG23 0.00 0.01 -0.20 -0.04 1.22 0.99 1a5nB1 GLY 18 H 0.00 0.11 0.17 -0.55 8.43 8.17 1a5nB1 GLY 18 HA2 0.00 -0.02 0.31 -0.51 4.01 3.80 1a5nB1 GLY 18 HA3 0.00 0.10 0.57 -0.51 4.01 4.17 1a5nB1 ARG 19 H 0.00 0.19 0.02 -0.55 8.46 8.11 1a5nB1 ARG 19 HA -0.00 0.15 1.00 -0.75 4.34 4.73 1a5nB1 ARG 19 HB2 0.00 0.17 -0.03 -0.04 1.90 2.00 1a5nB1 ARG 19 HB3 -0.01 0.04 0.01 -0.04 1.80 1.79 1a5nB1 ARG 19 HG2 -0.01 -0.01 -0.03 -0.04 1.67 1.59 1a5nB1 ARG 19 HG3 0.00 0.06 -0.63 -0.04 1.67 1.06 1a5nB1 ARG 19 HD2 0.01 -0.07 -0.11 -0.04 3.22 3.00 1a5nB1 ARG 19 HD3 0.01 -0.03 -0.19 -0.04 3.22 2.96 1a5nB1 ALA 20 H -0.00 0.14 0.15 -0.55 8.40 8.14 1a5nB1 ALA 20 HA 0.04 0.01 0.47 -0.75 4.34 4.12 1a5nB1 ALA 20 HB3 0.05 0.02 0.10 -0.04 1.41 1.53 1a5nB1 THR 21 H 0.07 0.17 0.30 -0.55 8.28 8.27 1a5nB1 THR 21 HA 0.16 0.28 0.95 -0.75 4.39 5.03 1a5nB1 THR 21 HB -0.01 -0.00 0.16 -0.04 4.32 4.43 1a5nB1 THR 21 HG23 0.02 0.05 -0.10 -0.04 1.22 1.15 1a5nB1 CYS 22 H -0.11 0.45 0.31 -0.55 8.50 8.60 1a5nB1 CYS 22 HA -0.09 0.07 0.55 -0.75 4.58 4.35 1a5nB1 CYS 22 HB2 -0.17 0.01 0.10 -0.04 2.97 2.86 1a5nB1 CYS 22 HB3 -0.20 0.10 -0.15 -0.04 2.97 2.67 1a5nB1 ARG 23 H -0.09 0.16 0.18 -0.55 8.46 8.15 1a5nB1 ARG 23 HA -0.13 0.31 1.08 -0.75 4.34 4.85 1a5nB1 ARG 23 HB2 -0.06 -0.03 0.06 -0.04 1.90 1.83 1a5nB1 ARG 23 HB3 -0.06 0.04 -0.01 -0.04 1.80 1.73 1a5nB1 ARG 23 HG2 -0.07 -0.00 -0.15 -0.04 1.67 1.41 1a5nB1 ARG 23 HG3 -0.05 -0.02 -0.00 -0.04 1.67 1.55 1a5nB1 ARG 23 HD2 -0.04 0.01 -0.06 -0.04 3.22 3.09 1a5nB1 ARG 23 HD3 -0.04 -0.01 -0.05 -0.04 3.22 3.09 1a5nB1 VAL 24 H -0.13 0.69 0.33 -0.55 8.24 8.58 1a5nB1 VAL 24 HA -0.04 0.12 0.84 -0.75 4.13 4.29 1a5nB1 VAL 24 HB -0.22 -0.01 -0.06 -0.04 2.12 1.79 1a5nB1 VAL 24 HG13 0.08 0.02 -0.16 -0.04 0.97 0.86 1a5nB1 VAL 24 HG23 -0.12 -0.00 -0.35 -0.04 0.95 0.44 1a5nB1 VAL 25 H 0.02 0.13 0.16 -0.55 8.24 8.00 1a5nB1 VAL 25 HA 0.03 0.12 0.74 -0.75 4.13 4.27 1a5nB1 VAL 25 HB 0.04 -0.03 0.12 -0.04 2.12 2.21 1a5nB1 VAL 25 HG13 0.05 0.01 -0.20 -0.04 0.97 0.79 1a5nB1 VAL 25 HG23 0.01 -0.01 -0.05 -0.04 0.95 0.87 1a5nB1 VAL 26 H 0.09 0.78 0.36 -0.55 8.24 8.93 1a5nB1 VAL 26 HA 0.12 0.32 0.97 -0.75 4.13 4.79 1a5nB1 VAL 26 HB 0.14 0.01 0.01 -0.04 2.12 2.24 1a5nB1 VAL 26 HG13 -0.29 -0.01 -0.28 -0.04 0.97 0.35 1a5nB1 VAL 26 HG23 -0.13 -0.00 -0.34 -0.04 0.95 0.44 1a5nB1 GLU 27 H 0.11 0.52 0.26 -0.55 8.60 8.94 1a5nB1 GLU 27 HA 0.12 0.39 1.17 -0.75 4.29 5.22 1a5nB1 GLU 27 HB2 0.13 -0.07 -0.11 -0.04 2.09 2.00 1a5nB1 GLU 27 HB3 0.26 -0.06 0.08 -0.04 1.99 2.23 1a5nB1 GLU 27 HG2 0.05 0.06 -0.38 -0.04 2.34 2.03 1a5nB1 GLU 27 HG3 0.06 0.11 -0.24 -0.04 2.34 2.23 1a5nB1 ASN 28 H 0.10 0.78 0.19 -0.55 8.53 9.06 1a5nB1 ASN 28 HA 0.02 0.04 0.64 -0.75 4.76 4.71 1a5nB1 ASN 28 HB2 0.09 -0.02 0.02 -0.04 2.88 2.92 1a5nB1 ASN 28 HB3 0.09 0.02 0.18 -0.04 2.79 3.03 1a5nB1 ASN 28 HD21 0.05 0.27 -0.18 -0.04 7.03 7.13 1a5nB1 ASN 28 HD22 0.10 0.14 -0.75 -0.04 7.74 7.19 1a5nB1 HIS 29 H 0.16 0.79 0.34 -0.55 8.41 9.16 1a5nB1 HIS 29 HA 0.00 0.16 0.88 -0.75 4.63 4.92 1a5nB1 HIS 29 HB2 -0.01 0.24 0.19 -0.04 3.26 3.64 1a5nB1 HIS 29 HB3 -0.01 -0.07 0.16 -0.04 3.20 3.24 1a5nB1 HIS 29 HD2 0.00 0.07 -0.40 -0.04 6.97 6.60 1a5nB1 HIS 29 HE1 0.00 -0.03 -0.02 -0.04 7.75 7.65 1a5nB1 GLY 30 H 0.05 -0.00 -0.13 -0.55 8.43 7.80 1a5nB1 GLY 30 HA2 0.03 0.16 0.70 -0.51 4.01 4.39 1a5nB1 GLY 30 HA3 0.02 -0.01 0.32 -0.51 4.01 3.84 1a5nB1 ASP 31 H 0.01 0.12 0.15 -0.55 8.40 8.14 1a5nB1 ASP 31 HA 0.01 0.20 0.70 -0.75 4.63 4.78 1a5nB1 ASP 31 HB2 0.01 0.01 0.16 -0.04 2.71 2.84 1a5nB1 ASP 31 HB3 0.01 0.03 0.06 -0.04 2.70 2.76 1a5nB1 ARG 32 H 0.02 0.06 -0.17 -0.55 8.46 7.81 1a5nB1 ARG 32 HA 0.02 0.22 0.85 -0.75 4.34 4.67 1a5nB1 ARG 32 HB2 0.01 -0.09 0.03 -0.04 1.90 1.81 1a5nB1 ARG 32 HB3 0.01 0.10 0.05 -0.04 1.80 1.93 1a5nB1 ARG 32 HG2 0.01 0.05 -0.01 -0.04 1.67 1.68 1a5nB1 ARG 32 HG3 0.01 -0.03 -0.47 -0.04 1.67 1.14 1a5nB1 ARG 32 HD2 0.01 0.02 -0.02 -0.04 3.22 3.19 1a5nB1 ARG 32 HD3 0.01 0.01 -0.04 -0.04 3.22 3.17 1a5nB1 PRO 33 HA 0.06 0.24 0.55 -0.51 4.44 4.77 1a5nB1 PRO 33 HB2 0.03 -0.01 -0.09 -0.04 2.28 2.18 1a5nB1 PRO 33 HB3 0.03 0.00 0.09 -0.04 2.02 2.10 1a5nB1 PRO 33 HG2 0.02 0.01 0.06 -0.04 2.03 2.07 1a5nB1 PRO 33 HG3 0.02 0.04 0.06 -0.04 2.03 2.11 1a5nB1 PRO 33 HD2 0.02 0.07 0.24 -0.04 3.68 3.97 1a5nB1 PRO 33 HD3 0.02 0.16 0.18 -0.04 3.65 3.97 1a5nB1 ILE 34 H 0.11 0.55 0.26 -0.55 8.25 8.63 1a5nB1 ILE 34 HA 0.03 0.14 0.84 -0.75 4.18 4.43 1a5nB1 ILE 34 HB 0.06 0.01 0.10 -0.04 1.89 2.02 1a5nB1 ILE 34 HG12 -0.00 0.05 -0.12 -0.04 1.49 1.37 1a5nB1 ILE 34 HG13 0.03 0.14 -0.43 -0.04 1.21 0.91 1a5nB1 ILE 34 HG23 -0.04 -0.01 -0.11 -0.04 0.93 0.73 1a5nB1 ILE 34 HD13 -0.03 -0.04 -0.09 -0.04 0.88 0.68 1a5nB1 GLN 35 H 0.03 0.24 0.11 -0.55 8.47 8.31 1a5nB1 GLN 35 HA 0.12 0.31 1.07 -0.75 4.36 5.10 1a5nB1 GLN 35 HB2 0.04 -0.04 -0.12 -0.04 2.15 1.99 1a5nB1 GLN 35 HB3 0.03 -0.01 0.06 -0.04 2.02 2.07 1a5nB1 GLN 35 HG2 0.04 -0.00 -0.27 -0.04 2.40 2.12 1a5nB1 GLN 35 HG3 0.03 0.06 -0.33 -0.04 2.39 2.11 1a5nB1 GLN 35 HE21 0.02 0.01 -0.10 -0.04 6.97 6.86 1a5nB1 GLN 35 HE22 0.03 0.01 -0.15 -0.04 7.69 7.53 1a5nB1 VAL 36 H 0.16 0.66 0.28 -0.55 8.24 8.80 1a5nB1 VAL 36 HA -0.03 0.13 0.96 -0.75 4.13 4.44 1a5nB1 VAL 36 HB 0.29 0.00 0.05 -0.04 2.12 2.42 1a5nB1 VAL 36 HG13 0.14 0.05 -0.07 -0.04 0.97 1.05 1a5nB1 VAL 36 HG23 -0.00 0.01 -0.13 -0.04 0.95 0.78 1a5nB1 GLY 37 H 0.08 0.09 0.17 -0.55 8.43 8.23 1a5nB1 GLY 37 HA2 0.12 0.26 0.56 -0.51 4.01 4.44 1a5nB1 GLY 37 HA3 0.19 -0.02 0.32 -0.51 4.01 3.99 1a5nB1 SER 38 H 0.17 0.37 0.19 -0.55 8.46 8.65 1a5nB1 SER 38 HA 0.10 0.07 0.33 -0.75 4.49 4.23 1a5nB1 SER 38 HB2 0.13 0.15 -0.05 -0.04 3.95 4.14 1a5nB1 SER 38 HB3 0.14 0.19 0.05 -0.04 3.93 4.27 1a5nB1 HIS 39 H 0.38 0.01 -0.17 -0.55 8.41 8.09 1a5nB1 HIS 39 HA 0.24 0.31 0.92 -0.75 4.63 5.35 1a5nB1 HIS 39 HB2 0.20 -0.04 0.04 -0.04 3.26 3.42 1a5nB1 HIS 39 HB3 0.26 0.01 0.13 -0.04 3.20 3.57 1a5nB1 HIS 39 HD2 0.16 -0.01 -0.00 -0.04 6.97 7.08 1a5nB1 HIS 39 HE1 0.07 -0.04 -0.01 -0.04 7.75 7.73 1a5nB1 TYR 40 H 0.39 0.28 -0.31 -0.55 8.29 8.09 1a5nB1 TYR 40 HA 0.47 0.04 0.46 -0.75 4.56 4.78 1a5nB1 TYR 40 HB2 0.23 -0.10 0.08 -0.04 3.06 3.23 1a5nB1 TYR 40 HB3 0.18 0.07 0.05 -0.04 2.98 3.24 1a5nB1 TYR 40 HD2 0.16 -0.01 -0.30 -0.04 7.15 6.95 1a5nB1 TYR 40 HE2 0.14 0.03 -0.36 -0.04 6.85 6.62 1a5nB1 HIS 41 H -1.01 0.09 0.11 -0.55 8.41 7.06 1a5nB1 HIS 41 HA -0.26 0.25 0.46 -0.75 4.63 4.33 1a5nB1 HIS 41 HB2 -0.87 0.05 0.09 -0.04 3.26 2.49 1a5nB1 HIS 41 HB3 -1.43 -0.08 0.14 -0.04 3.20 1.78 1a5nB1 HIS 41 HD2 -0.15 0.26 0.05 -0.04 6.97 7.08 1a5nB1 HIS 41 HE1 -0.01 0.07 -0.10 -0.04 7.75 7.66 1a5nB1 PHE 42 H 0.07 0.54 0.40 -0.55 8.34 8.79 1a5nB1 PHE 42 HA 0.06 -0.01 0.19 -0.75 4.62 4.11 1a5nB1 PHE 42 HB2 -0.10 0.07 0.02 -0.04 3.15 3.10 1a5nB1 PHE 42 HB3 -0.09 0.03 -0.05 -0.04 3.06 2.91 1a5nB1 PHE 42 HD2 -0.22 0.02 -0.16 -0.04 7.28 6.88 1a5nB1 PHE 42 HE2 -0.77 -0.01 -0.17 -0.04 7.38 6.39 1a5nB1 PHE 42 HZ -0.32 0.01 -0.16 -0.04 7.32 6.80 1a5nB1 ALA 43 H -0.43 0.21 -0.20 -0.55 8.40 7.43 1a5nB1 ALA 43 HA 0.06 0.05 0.27 -0.75 4.34 3.97 1a5nB1 ALA 43 HB3 -0.26 -0.00 -0.14 -0.04 1.41 0.97 1a5nB1 GLU 44 H -0.25 0.47 -0.64 -0.55 8.60 7.63 1a5nB1 GLU 44 HA 0.00 0.25 0.91 -0.75 4.29 4.70 1a5nB1 GLU 44 HB2 -0.02 0.05 0.08 -0.04 2.09 2.16 1a5nB1 GLU 44 HB3 0.16 -0.14 0.23 -0.04 1.99 2.19 1a5nB1 GLU 44 HG2 0.07 0.16 -0.15 -0.04 2.34 2.38 1a5nB1 GLU 44 HG3 0.07 -0.03 -0.26 -0.04 2.34 2.08 1a5nB1 VAL 45 H -0.02 0.43 -0.14 -0.55 8.24 7.96 1a5nB1 VAL 45 HA 0.04 0.01 0.42 -0.75 4.13 3.85 1a5nB1 VAL 45 HB -0.28 -0.17 0.11 -0.04 2.12 1.74 1a5nB1 VAL 45 HG13 -0.43 0.03 -0.02 -0.04 0.97 0.51 1a5nB1 VAL 45 HG23 -0.25 0.09 -0.13 -0.04 0.95 0.61 1a5nB1 ASN 46 H -0.13 0.04 0.09 -0.55 8.53 7.98 1a5nB1 ASN 46 HA -0.02 0.13 0.41 -0.75 4.76 4.52 1a5nB1 ASN 46 HB2 -0.07 0.03 0.14 -0.04 2.88 2.94 1a5nB1 ASN 46 HB3 -0.08 -0.05 0.09 -0.04 2.79 2.71 1a5nB1 ASN 46 HD21 -0.01 0.02 0.00 -0.04 7.03 7.00 1a5nB1 ASN 46 HD22 -0.02 0.02 0.03 -0.04 7.74 7.72 1a5nB1 PRO 47 HA -0.08 0.17 0.39 -0.51 4.44 4.41 1a5nB1 PRO 47 HB2 -0.03 -0.03 -0.02 -0.04 2.28 2.16 1a5nB1 PRO 47 HB3 -0.04 0.04 0.10 -0.04 2.02 2.08 1a5nB1 PRO 47 HG2 -0.01 0.01 0.07 -0.04 2.03 2.07 1a5nB1 PRO 47 HG3 -0.02 0.12 0.09 -0.04 2.03 2.18 1a5nB1 PRO 47 HD2 -0.01 0.03 0.19 -0.04 3.68 3.84 1a5nB1 PRO 47 HD3 -0.00 0.19 0.21 -0.04 3.65 4.00 1a5nB1 ALA 48 H -0.03 0.00 -0.55 -0.55 8.40 7.27 1a5nB1 ALA 48 HA -0.02 0.16 0.51 -0.75 4.34 4.23 1a5nB1 ALA 48 HB3 0.01 -0.03 -0.01 -0.04 1.41 1.34 1a5nB1 LEU 49 H -0.05 0.50 -0.24 -0.55 8.37 8.03 1a5nB1 LEU 49 HA -0.03 0.14 0.73 -0.75 4.35 4.44 1a5nB1 LEU 49 HB2 -0.01 0.14 0.04 -0.04 1.64 1.77 1a5nB1 LEU 49 HB3 -0.07 -0.02 -0.15 -0.04 1.64 1.37 1a5nB1 LEU 49 HG -0.17 -0.08 -0.06 -0.04 1.64 1.29 1a5nB1 LEU 49 HD13 -0.50 -0.01 -0.12 -0.04 0.93 0.27 1a5nB1 LEU 49 HD23 -0.41 -0.01 -0.17 -0.04 0.89 0.26 1a5nB1 LYS 50 H 0.05 0.76 0.35 -0.55 8.42 9.02 1a5nB1 LYS 50 HA -0.15 0.17 0.91 -0.75 4.32 4.50 1a5nB1 LYS 50 HB2 -0.42 0.05 0.04 -0.04 1.87 1.50 1a5nB1 LYS 50 HB3 -0.12 -0.04 0.15 -0.04 1.79 1.75 1a5nB1 LYS 50 HG2 -0.09 -0.03 -0.19 -0.04 1.46 1.11 1a5nB1 LYS 50 HG3 -0.20 0.02 0.03 -0.04 1.46 1.27 1a5nB1 LYS 50 HD2 -0.13 -0.03 -0.04 -0.04 1.69 1.45 1a5nB1 LYS 50 HD3 -0.41 0.02 -0.02 -0.04 1.68 1.24 1a5nB1 LYS 50 HE2 0.02 0.02 -0.03 -0.04 2.99 2.96 1a5nB1 LYS 50 HE3 0.01 -0.04 -0.10 -0.04 2.99 2.82 1a5nB1 PHE 51 H -0.27 0.39 0.23 -0.55 8.34 8.14 1a5nB1 PHE 51 HA -0.02 0.11 0.44 -0.75 4.62 4.40 1a5nB1 PHE 51 HB2 0.03 -0.06 0.05 -0.04 3.15 3.13 1a5nB1 PHE 51 HB3 0.01 0.14 -0.02 -0.04 3.06 3.16 1a5nB1 PHE 51 HD2 -0.02 -0.02 -0.62 -0.04 7.28 6.58 1a5nB1 PHE 51 HE2 -0.10 -0.00 -0.26 -0.04 7.38 6.98 1a5nB1 PHE 51 HZ -0.32 0.23 -0.20 -0.04 7.32 6.99 1a5nB1 ASP 52 H 0.19 0.21 0.10 -0.55 8.40 8.34 1a5nB1 ASP 52 HA -0.07 0.09 0.56 -0.75 4.63 4.46 1a5nB1 ASP 52 HB2 0.03 0.07 0.16 -0.04 2.71 2.94 1a5nB1 ASP 52 HB3 0.07 0.01 0.23 -0.04 2.70 2.96 1a5nB1 ARG 53 H -0.29 0.36 0.28 -0.55 8.46 8.25 1a5nB1 ARG 53 HA -0.19 0.07 0.27 -0.75 4.34 3.74 1a5nB1 ARG 53 HB2 -0.17 -0.03 0.06 -0.04 1.90 1.72 1a5nB1 ARG 53 HB3 -0.21 0.11 0.09 -0.04 1.80 1.75 1a5nB1 ARG 53 HG2 -0.43 0.05 0.22 -0.04 1.67 1.47 1a5nB1 ARG 53 HG3 -0.30 0.03 0.08 -0.04 1.67 1.44 1a5nB1 ARG 53 HD2 -1.89 -0.12 -0.13 -0.04 3.22 1.03 1a5nB1 ARG 53 HD3 -0.86 0.08 0.04 -0.04 3.22 2.45 1a5nB1 GLN 54 H -0.05 0.06 -0.19 -0.55 8.47 7.74 1a5nB1 GLN 54 HA 0.01 0.10 0.33 -0.75 4.36 4.05 1a5nB1 GLN 54 HB2 -0.02 0.00 0.08 -0.04 2.15 2.17 1a5nB1 GLN 54 HB3 -0.01 -0.04 0.01 -0.04 2.02 1.95 1a5nB1 GLN 54 HG2 0.01 0.04 -0.13 -0.04 2.40 2.28 1a5nB1 GLN 54 HG3 0.01 0.02 0.04 -0.04 2.39 2.42 1a5nB1 GLN 54 HE21 -0.00 0.01 -0.01 -0.04 6.97 6.92 1a5nB1 GLN 54 HE22 -0.00 -0.01 -0.05 -0.04 7.69 7.58 1a5nB1 GLN 55 H 0.02 0.14 -0.34 -0.55 8.47 7.75 1a5nB1 GLN 55 HA 0.00 0.12 0.47 -0.75 4.36 4.19 1a5nB1 GLN 55 HB2 -0.01 -0.05 0.05 -0.04 2.15 2.10 1a5nB1 GLN 55 HB3 0.02 0.10 0.07 -0.04 2.02 2.17 1a5nB1 GLN 55 HG2 -0.09 0.01 -0.07 -0.04 2.40 2.20 1a5nB1 GLN 55 HG3 -0.20 0.02 -0.36 -0.04 2.39 1.81 1a5nB1 GLN 55 HE21 -0.06 0.00 -0.00 -0.04 6.97 6.87 1a5nB1 GLN 55 HE22 -0.23 0.03 0.07 -0.04 7.69 7.52 1a5nB1 ALA 56 H 0.11 0.27 -0.27 -0.55 8.40 7.96 1a5nB1 ALA 56 HA -0.08 0.11 0.34 -0.75 4.34 3.95 1a5nB1 ALA 56 HB3 0.30 -0.01 -0.07 -0.04 1.41 1.58 1a5nB1 ALA 57 H 0.13 0.27 -0.83 -0.55 8.40 7.42 1a5nB1 ALA 57 HA 0.21 -0.11 0.40 -0.75 4.34 4.08 1a5nB1 ALA 57 HB3 0.12 0.02 0.06 -0.04 1.41 1.57 1a5nB1 GLY 58 H 0.64 0.05 0.22 -0.55 8.43 8.80 1a5nB1 GLY 58 HA2 0.16 -0.02 0.32 -0.51 4.01 3.96 1a5nB1 GLY 58 HA3 0.05 0.17 0.56 -0.51 4.01 4.28 1a5nB1 TYR 59 H 0.18 0.39 -0.14 -0.55 8.29 8.17 1a5nB1 TYR 59 HA -0.31 0.19 0.97 -0.75 4.56 4.66 1a5nB1 TYR 59 HB2 -0.09 0.03 -0.12 -0.04 3.06 2.84 1a5nB1 TYR 59 HB3 -0.18 -0.03 -0.10 -0.04 2.98 2.63 1a5nB1 TYR 59 HD2 -0.07 -0.01 -0.67 -0.04 7.15 6.37 1a5nB1 TYR 59 HE2 -0.03 0.03 -0.31 -0.04 6.85 6.51 1a5nB1 ARG 60 H -0.17 0.75 0.36 -0.55 8.46 8.85 1a5nB1 ARG 60 HA -0.08 0.08 0.76 -0.75 4.34 4.35 1a5nB1 ARG 60 HB2 -0.08 0.11 0.05 -0.04 1.90 1.94 1a5nB1 ARG 60 HB3 -0.57 -0.06 -0.29 -0.04 1.80 0.84 1a5nB1 ARG 60 HG2 -0.33 0.01 -0.12 -0.04 1.67 1.19 1a5nB1 ARG 60 HG3 -0.18 0.06 -0.24 -0.04 1.67 1.27 1a5nB1 ARG 60 HD2 -0.36 0.12 0.08 -0.04 3.22 3.02 1a5nB1 ARG 60 HD3 0.24 -0.08 -0.07 -0.04 3.22 3.27 1a5nB1 LEU 61 H 0.01 0.21 0.14 -0.55 8.37 8.19 1a5nB1 LEU 61 HA -0.18 0.09 0.54 -0.75 4.35 4.05 1a5nB1 LEU 61 HB2 0.03 0.04 0.10 -0.04 1.64 1.77 1a5nB1 LEU 61 HB3 -0.03 -0.02 -0.10 -0.04 1.64 1.45 1a5nB1 LEU 61 HG 0.05 -0.03 -0.03 -0.04 1.64 1.57 1a5nB1 LEU 61 HD13 0.19 0.02 -0.20 -0.04 0.93 0.90 1a5nB1 LEU 61 HD23 -0.23 0.01 -0.10 -0.04 0.89 0.54 1a5nB1 ASN 62 H -0.10 0.64 0.29 -0.55 8.53 8.81 1a5nB1 ASN 62 HA -0.05 0.12 0.50 -0.75 4.76 4.57 1a5nB1 ASN 62 HB2 -0.05 -0.02 -0.33 -0.04 2.88 2.44 1a5nB1 ASN 62 HB3 -0.06 -0.04 0.04 -0.04 2.79 2.69 1a5nB1 ASN 62 HD21 -0.01 0.02 -0.07 -0.04 7.03 6.93 1a5nB1 ASN 62 HD22 -0.02 0.03 -0.14 -0.04 7.74 7.58 1a5nB1 ILE 63 H -0.02 0.56 -0.16 -0.55 8.25 8.07 1a5nB1 ILE 63 HA -0.01 0.18 0.79 -0.75 4.18 4.39 1a5nB1 ILE 63 HB 0.01 0.03 -0.00 -0.04 1.89 1.89 1a5nB1 ILE 63 HG12 0.01 0.01 -0.22 -0.04 1.49 1.25 1a5nB1 ILE 63 HG13 0.05 0.06 -0.29 -0.04 1.21 0.98 1a5nB1 ILE 63 HG23 -0.02 -0.02 -0.25 -0.04 0.93 0.60 1a5nB1 ILE 63 HD13 0.04 -0.03 -0.36 -0.04 0.88 0.49 1a5nB1 PRO 64 HA 0.05 -0.00 0.50 -0.51 4.44 4.48 1a5nB1 PRO 64 HB2 0.04 0.09 0.01 -0.04 2.28 2.38 1a5nB1 PRO 64 HB3 0.03 0.02 0.11 -0.04 2.02 2.14 1a5nB1 PRO 64 HG2 0.03 -0.01 0.08 -0.04 2.03 2.08 1a5nB1 PRO 64 HG3 0.02 0.06 0.08 -0.04 2.03 2.15 1a5nB1 PRO 64 HD2 0.01 0.09 0.20 -0.04 3.68 3.94 1a5nB1 PRO 64 HD3 0.01 0.15 0.12 -0.04 3.65 3.88 1a5nB1 ALA 65 H 0.10 0.07 0.18 -0.55 8.40 8.21 1a5nB1 ALA 65 HA 0.25 0.02 0.45 -0.75 4.34 4.30 1a5nB1 ALA 65 HB3 0.10 0.01 0.11 -0.04 1.41 1.59 1a5nB1 GLY 66 H 0.16 0.05 0.19 -0.55 8.43 8.28 1a5nB1 GLY 66 HA2 0.07 -0.05 0.41 -0.51 4.01 3.93 1a5nB1 GLY 66 HA3 0.05 0.18 0.73 -0.51 4.01 4.46 1a5nB1 THR 67 H 0.08 0.47 -0.31 -0.55 8.28 7.97 1a5nB1 THR 67 HA 0.04 0.12 0.53 -0.75 4.39 4.33 1a5nB1 THR 67 HB 0.02 -0.06 0.16 -0.04 4.32 4.40 1a5nB1 THR 67 HG23 0.03 0.01 -0.07 -0.04 1.22 1.16 1a5nB1 ALA 68 H 0.03 0.22 0.19 -0.55 8.40 8.29 1a5nB1 ALA 68 HA 0.06 0.19 0.77 -0.75 4.34 4.61 1a5nB1 ALA 68 HB3 0.04 -0.01 -0.18 -0.04 1.41 1.23 1a5nB1 VAL 69 H 0.06 0.51 0.24 -0.55 8.24 8.51 1a5nB1 VAL 69 HA -0.10 0.16 0.91 -0.75 4.13 4.34 1a5nB1 VAL 69 HB 0.07 -0.05 0.08 -0.04 2.12 2.18 1a5nB1 VAL 69 HG13 -0.53 0.02 -0.14 -0.04 0.97 0.28 1a5nB1 VAL 69 HG23 -0.04 0.00 -0.16 -0.04 0.95 0.72 1a5nB1 ARG 70 H -0.17 0.18 0.14 -0.55 8.46 8.05 1a5nB1 ARG 70 HA 0.02 0.21 1.02 -0.75 4.34 4.83 1a5nB1 ARG 70 HB2 -0.02 -0.01 -0.03 -0.04 1.90 1.80 1a5nB1 ARG 70 HB3 -0.07 -0.00 0.08 -0.04 1.80 1.76 1a5nB1 ARG 70 HG2 -0.02 -0.05 -0.31 -0.04 1.67 1.25 1a5nB1 ARG 70 HG3 0.02 0.00 -0.15 -0.04 1.67 1.51 1a5nB1 ARG 70 HD2 -0.01 0.01 -0.07 -0.04 3.22 3.10 1a5nB1 ARG 70 HD3 0.00 0.00 -0.10 -0.04 3.22 3.08 1a5nB1 PHE 71 H 0.20 0.67 0.25 -0.55 8.34 8.91 1a5nB1 PHE 71 HA 0.01 0.13 0.81 -0.75 4.62 4.82 1a5nB1 PHE 71 HB2 0.01 -0.05 0.17 -0.04 3.15 3.24 1a5nB1 PHE 71 HB3 0.02 0.05 0.01 -0.04 3.06 3.10 1a5nB1 PHE 71 HD2 0.02 0.08 -0.19 -0.04 7.28 7.15 1a5nB1 PHE 71 HE2 0.05 0.01 -0.16 -0.04 7.38 7.24 1a5nB1 PHE 71 HZ 0.09 -0.02 -0.17 -0.04 7.32 7.18 1a5nB1 GLU 72 H 0.05 0.13 0.03 -0.55 8.60 8.26 1a5nB1 GLU 72 HA 0.05 0.05 0.53 -0.75 4.29 4.17 1a5nB1 GLU 72 HB2 0.03 -0.01 0.04 -0.04 2.09 2.10 1a5nB1 GLU 72 HB3 0.02 0.12 0.07 -0.04 1.99 2.16 1a5nB1 GLU 72 HG2 0.00 -0.07 -0.03 -0.04 2.34 2.20 1a5nB1 GLU 72 HG3 0.00 0.03 0.00 -0.04 2.34 2.34 1a5nB1 PRO 73 HA 0.03 0.06 0.33 -0.51 4.44 4.35 1a5nB1 PRO 73 HB2 0.01 -0.03 0.02 -0.04 2.28 2.24 1a5nB1 PRO 73 HB3 0.01 0.20 0.02 -0.04 2.02 2.21 1a5nB1 PRO 73 HG2 0.02 0.14 -0.18 -0.04 2.03 1.97 1a5nB1 PRO 73 HG3 0.02 -0.05 -0.67 -0.04 2.03 1.29 1a5nB1 PRO 73 HD2 0.02 0.09 0.11 -0.04 3.68 3.85 1a5nB1 PRO 73 HD3 0.03 0.03 0.07 -0.04 3.65 3.75 1a5nB1 GLY 74 H 0.00 0.36 0.19 -0.55 8.43 8.43 1a5nB1 GLY 74 HA2 -0.07 0.09 0.41 -0.51 4.01 3.92 1a5nB1 GLY 74 HA3 -0.03 0.02 0.45 -0.51 4.01 3.95 1a5nB1 GLN 75 H 0.06 0.47 -0.41 -0.55 8.47 8.04 1a5nB1 GLN 75 HA 0.05 0.03 0.41 -0.75 4.36 4.10 1a5nB1 GLN 75 HB2 0.07 0.00 0.03 -0.04 2.15 2.21 1a5nB1 GLN 75 HB3 0.19 -0.07 0.06 -0.04 2.02 2.16 1a5nB1 GLN 75 HG2 0.09 0.04 -0.18 -0.04 2.40 2.31 1a5nB1 GLN 75 HG3 0.03 0.02 0.06 -0.04 2.39 2.46 1a5nB1 GLN 75 HE21 -0.14 0.04 0.04 -0.04 6.97 6.87 1a5nB1 GLN 75 HE22 -0.11 0.02 -0.02 -0.04 7.69 7.54 1a5nB1 LYS 76 H 0.06 0.23 0.26 -0.55 8.42 8.41 1a5nB1 LYS 76 HA 0.13 0.34 1.08 -0.75 4.32 5.11 1a5nB1 LYS 76 HB2 0.05 0.09 -0.06 -0.04 1.87 1.91 1a5nB1 LYS 76 HB3 0.04 -0.04 0.15 -0.04 1.79 1.90 1a5nB1 LYS 76 HG2 0.06 -0.06 -0.15 -0.04 1.46 1.27 1a5nB1 LYS 76 HG3 0.08 0.02 -0.12 -0.04 1.46 1.41 1a5nB1 LYS 76 HD2 0.05 0.03 -0.06 -0.04 1.69 1.67 1a5nB1 LYS 76 HD3 0.03 -0.01 -0.03 -0.04 1.68 1.63 1a5nB1 LYS 76 HE2 0.04 -0.03 -0.07 -0.04 2.99 2.88 1a5nB1 LYS 76 HE3 0.06 -0.00 -0.10 -0.04 2.99 2.90 1a5nB1 ARG 77 H 0.16 0.74 0.39 -0.55 8.46 9.19 1a5nB1 ARG 77 HA 0.04 0.07 0.55 -0.75 4.34 4.25 1a5nB1 ARG 77 HB2 -0.01 0.01 0.11 -0.04 1.90 1.98 1a5nB1 ARG 77 HB3 0.02 0.08 -0.13 -0.04 1.80 1.73 1a5nB1 ARG 77 HG2 0.15 -0.01 -0.16 -0.04 1.67 1.61 1a5nB1 ARG 77 HG3 0.21 -0.05 -0.24 -0.04 1.67 1.56 1a5nB1 ARG 77 HD2 -0.26 -0.05 -0.16 -0.04 3.22 2.71 1a5nB1 ARG 77 HD3 -0.11 0.05 -0.10 -0.04 3.22 3.02 1a5nB1 GLU 78 H 0.01 0.17 0.19 -0.55 8.60 8.42 1a5nB1 GLU 78 HA 0.00 0.25 0.99 -0.75 4.29 4.78 1a5nB1 GLU 78 HB2 -0.00 -0.04 0.02 -0.04 2.09 2.03 1a5nB1 GLU 78 HB3 -0.01 -0.01 0.13 -0.04 1.99 2.06 1a5nB1 GLU 78 HG2 -0.04 0.06 -0.28 -0.04 2.34 2.03 1a5nB1 GLU 78 HG3 -0.03 -0.04 -0.27 -0.04 2.34 1.96 1a5nB1 VAL 79 H -0.07 0.67 0.39 -0.55 8.24 8.68 1a5nB1 VAL 79 HA -0.07 0.19 0.91 -0.75 4.13 4.40 1a5nB1 VAL 79 HB -0.15 -0.00 0.03 -0.04 2.12 1.96 1a5nB1 VAL 79 HG13 0.08 0.01 -0.21 -0.04 0.97 0.81 1a5nB1 VAL 79 HG23 -0.35 0.02 -0.16 -0.04 0.95 0.42 1a5nB1 GLU 80 H -0.12 0.19 0.17 -0.55 8.60 8.30 1a5nB1 GLU 80 HA -0.14 0.21 1.03 -0.75 4.29 4.64 1a5nB1 GLU 80 HB2 -0.07 -0.03 -0.02 -0.04 2.09 1.93 1a5nB1 GLU 80 HB3 -0.07 0.02 0.12 -0.04 1.99 2.02 1a5nB1 GLU 80 HG2 -0.06 0.10 -0.18 -0.04 2.34 2.16 1a5nB1 GLU 80 HG3 -0.07 -0.04 -0.08 -0.04 2.34 2.11 1a5nB1 LEU 81 H -0.18 0.76 0.40 -0.55 8.37 8.81 1a5nB1 LEU 81 HA -0.16 0.17 0.97 -0.75 4.35 4.57 1a5nB1 LEU 81 HB2 -0.35 0.07 0.06 -0.04 1.64 1.38 1a5nB1 LEU 81 HB3 -0.08 0.03 -0.07 -0.04 1.64 1.48 1a5nB1 LEU 81 HG -0.39 -0.01 -0.30 -0.04 1.64 0.90 1a5nB1 LEU 81 HD13 -0.72 0.03 -0.46 -0.04 0.93 -0.26 1a5nB1 LEU 81 HD23 -0.36 -0.00 -0.21 -0.04 0.89 0.28 1a5nB1 VAL 82 H 0.00 0.77 0.35 -0.55 8.24 8.80 1a5nB1 VAL 82 HA 0.11 0.32 0.91 -0.75 4.13 4.71 1a5nB1 VAL 82 HB -0.01 -0.06 -0.12 -0.04 2.12 1.89 1a5nB1 VAL 82 HG13 -0.06 0.00 -0.22 -0.04 0.97 0.65 1a5nB1 VAL 82 HG23 -0.01 0.05 -0.05 -0.04 0.95 0.90 1a5nB1 ALA 83 H -0.10 0.49 0.17 -0.55 8.40 8.42 1a5nB1 ALA 83 HA -0.67 0.07 0.75 -0.75 4.34 3.74 1a5nB1 ALA 83 HB3 -0.51 -0.00 0.06 -0.04 1.41 0.92 1a5nB1 PHE 84 H -0.20 0.73 0.40 -0.55 8.34 8.72 1a5nB1 PHE 84 HA -0.05 -0.05 0.36 -0.75 4.62 4.13 1a5nB1 PHE 84 HB2 -0.09 0.16 0.18 -0.04 3.15 3.35 1a5nB1 PHE 84 HB3 -0.04 -0.03 -0.02 -0.04 3.06 2.93 1a5nB1 PHE 84 HD2 -0.06 -0.01 -0.06 -0.04 7.28 7.10 1a5nB1 PHE 84 HE2 -0.14 -0.05 -0.08 -0.04 7.38 7.07 1a5nB1 PHE 84 HZ -0.05 -0.00 -0.16 -0.04 7.32 7.07 1a5nB1 ALA 85 H 0.13 0.01 0.08 -0.55 8.40 8.08 1a5nB1 ALA 85 HA 0.02 0.28 0.81 -0.75 4.34 4.71 1a5nB1 ALA 85 HB3 0.02 0.01 0.11 -0.04 1.41 1.50 1a5nB1 GLY 86 H -0.02 0.14 0.14 -0.55 8.43 8.14 1a5nB1 GLY 86 HA2 -0.13 0.06 0.37 -0.51 4.01 3.79 1a5nB1 GLY 86 HA3 -0.11 -0.01 0.50 -0.51 4.01 3.87 1a5nB1 HIS 87 H -0.08 0.09 0.22 -0.55 8.41 8.10 1a5nB1 HIS 87 HA 0.00 0.18 0.63 -0.75 4.63 4.69 1a5nB1 HIS 87 HB2 0.01 -0.04 0.05 -0.04 3.26 3.24 1a5nB1 HIS 87 HB3 0.02 0.03 0.05 -0.04 3.20 3.26 1a5nB1 HIS 87 HD2 0.01 0.06 -0.04 -0.04 6.97 6.95 1a5nB1 HIS 87 HE1 -0.00 0.00 -0.01 -0.04 7.75 7.70 1a5nB1 ARG 88 H 0.01 0.41 -0.13 -0.55 8.46 8.21 1a5nB1 ARG 88 HA 0.01 0.05 0.21 -0.75 4.34 3.85 1a5nB1 ARG 88 HB2 0.03 0.09 -0.15 -0.04 1.90 1.82 1a5nB1 ARG 88 HB3 0.02 0.06 0.18 -0.04 1.80 2.02 1a5nB1 ARG 88 HG2 0.04 0.15 -0.24 -0.04 1.67 1.58 1a5nB1 ARG 88 HG3 0.02 -0.05 -0.38 -0.04 1.67 1.23 1a5nB1 ARG 88 HD2 0.00 -0.07 -0.04 -0.04 3.22 3.07 1a5nB1 ARG 88 HD3 0.01 -0.07 -0.01 -0.04 3.22 3.10 1a5nB1 ALA 89 H 0.00 0.08 -0.17 -0.55 8.40 7.77 1a5nB1 ALA 89 HA -0.08 0.16 0.75 -0.75 4.34 4.42 1a5nB1 ALA 89 HB3 0.13 0.00 -0.17 -0.04 1.41 1.33 1a5nB1 VAL 90 H -0.24 0.62 0.14 -0.55 8.24 8.21 1a5nB1 VAL 90 HA -0.09 0.16 0.93 -0.75 4.13 4.38 1a5nB1 VAL 90 HB -0.24 -0.01 0.10 -0.04 2.12 1.93 1a5nB1 VAL 90 HG13 -0.13 -0.03 -0.17 -0.04 0.97 0.60 1a5nB1 VAL 90 HG23 -0.30 0.03 -0.14 -0.04 0.95 0.50 1a5nB1 PHE 91 H 0.17 0.30 0.13 -0.55 8.34 8.38 1a5nB1 PHE 91 HA 0.02 0.07 0.92 -0.75 4.62 4.87 1a5nB1 PHE 91 HB2 -0.04 0.02 0.04 -0.04 3.15 3.12 1a5nB1 PHE 91 HB3 -0.04 0.03 -0.04 -0.04 3.06 2.96 1a5nB1 PHE 91 HD2 -0.02 0.00 -0.17 -0.04 7.28 7.05 1a5nB1 PHE 91 HE2 -0.02 0.05 -0.17 -0.04 7.38 7.20 1a5nB1 PHE 91 HZ -0.02 0.03 -0.12 -0.04 7.32 7.17 1a5nB1 GLY 92 H 0.11 0.15 0.14 -0.55 8.43 8.29 1a5nB1 GLY 92 HA2 -0.03 0.11 0.28 -0.51 4.01 3.86 1a5nB1 GLY 92 HA3 -0.28 0.19 0.86 -0.51 4.01 4.27 1a5nB1 PHE 93 H -0.44 0.18 0.17 -0.55 8.34 7.70 1a5nB1 PHE 93 HA 0.05 0.08 0.36 -0.75 4.62 4.35 1a5nB1 PHE 93 HB2 0.02 -0.01 0.22 -0.04 3.15 3.34 1a5nB1 PHE 93 HB3 -0.10 0.15 0.18 -0.04 3.06 3.24 1a5nB1 PHE 93 HD2 -0.63 0.03 -0.25 -0.04 7.28 6.40 1a5nB1 PHE 93 HE2 -0.14 -0.01 0.00 -0.04 7.38 7.19 1a5nB1 PHE 93 HZ -0.00 0.12 0.05 -0.04 7.32 7.44 1a5nB1 ARG 94 H 0.28 0.11 0.26 -0.55 8.46 8.55 1a5nB1 ARG 94 HA 0.12 0.21 0.81 -0.75 4.34 4.73 1a5nB1 ARG 94 HB2 0.12 -0.04 0.13 -0.04 1.90 2.07 1a5nB1 ARG 94 HB3 0.08 0.02 0.15 -0.04 1.80 2.02 1a5nB1 ARG 94 HG2 0.12 -0.03 -0.02 -0.04 1.67 1.71 1a5nB1 ARG 94 HG3 0.23 0.01 -0.03 -0.04 1.67 1.84 1a5nB1 ARG 94 HD2 0.09 -0.02 -0.12 -0.04 3.22 3.12 1a5nB1 ARG 94 HD3 0.09 0.04 -0.03 -0.04 3.22 3.28 1a5nB1 GLY 95 H 0.16 0.43 -0.11 -0.55 8.43 8.36 1a5nB1 GLY 95 HA2 0.08 -0.06 0.27 -0.51 4.01 3.79 1a5nB1 GLY 95 HA3 0.06 0.12 0.39 -0.51 4.01 4.08 1a5nB1 GLU 96 H 0.11 -0.02 -0.09 -0.55 8.60 8.05 1a5nB1 GLU 96 HA 0.04 0.24 0.52 -0.75 4.29 4.32 1a5nB1 GLU 96 HB2 0.09 -0.09 -0.03 -0.04 2.09 2.02 1a5nB1 GLU 96 HB3 0.04 0.04 0.01 -0.04 1.99 2.04 1a5nB1 GLU 96 HG2 0.03 0.07 -0.09 -0.04 2.34 2.31 1a5nB1 GLU 96 HG3 0.06 -0.08 -0.16 -0.04 2.34 2.12 1a5nB1 VAL 97 H 0.03 -0.13 -0.13 -0.55 8.24 7.46 1a5nB1 VAL 97 HA -0.02 0.29 0.93 -0.75 4.13 4.57 1a5nB1 VAL 97 HB -0.00 0.03 -0.06 -0.04 2.12 2.04 1a5nB1 VAL 97 HG13 -0.07 -0.07 -0.00 -0.04 0.97 0.79 1a5nB1 VAL 97 HG23 -0.15 -0.01 -0.20 -0.04 0.95 0.55 1a5nB1 MET 98 H -0.12 -0.05 0.09 -0.55 8.47 7.83 1a5nB1 MET 98 HA -0.42 -0.04 0.53 -0.75 4.52 3.83 1a5nB1 MET 98 HB2 -0.03 0.22 -0.11 -0.04 2.15 2.20 1a5nB1 MET 98 HB3 0.07 -0.02 0.20 -0.04 2.03 2.24 1a5nB1 MET 98 HG2 0.02 -0.12 -0.25 -0.04 2.63 2.24 1a5nB1 MET 98 HG3 0.05 0.10 -0.03 -0.04 2.56 2.64 1a5nB1 MET 98 HE3 0.13 0.04 0.02 -0.04 2.10 2.25 1a5nB1 GLY 99 H -0.68 0.44 0.10 -0.55 8.43 7.75 1a5nB1 GLY 99 HA2 -0.50 -0.03 0.26 -0.51 4.01 3.24 1a5nB1 GLY 99 HA3 -0.21 0.18 0.45 -0.51 4.01 3.93 1a5nB1 PRO 100 HA -0.05 0.16 0.76 -0.51 4.44 4.80 1a5nB1 PRO 100 HB2 -0.01 0.06 0.00 -0.04 2.28 2.29 1a5nB1 PRO 100 HB3 -0.00 0.02 0.10 -0.04 2.02 2.10 1a5nB1 PRO 100 HG2 -0.02 0.04 0.08 -0.04 2.03 2.09 1a5nB1 PRO 100 HG3 -0.01 0.02 0.07 -0.04 2.03 2.08 1a5nB1 PRO 100 HD2 -0.04 0.15 0.24 -0.04 3.68 3.98 1a5nB1 PRO 100 HD3 0.01 0.09 0.15 -0.04 3.65 3.86 1a5nB1 LEU 101 H -0.02 0.87 0.34 -0.55 8.37 9.01 1a5nB1 LEU 101 HA 0.00 0.05 0.20 -0.75 4.35 3.85 1a5nB1 LEU 101 HB2 -0.01 0.07 0.10 -0.04 1.64 1.76 1a5nB1 LEU 101 HB3 -0.02 0.05 0.23 -0.04 1.64 1.86 1a5nB1 LEU 101 HG 0.03 -0.04 0.01 -0.04 1.64 1.60 1a5nB1 LEU 101 HD13 0.01 -0.00 0.01 -0.04 0.93 0.91 1a5nB1 LEU 101 HD23 0.01 -0.01 0.01 -0.04 0.89 0.87