============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 7 rings ring int. center anis. iso. HIS 14 0.900 -1.415 -2.374 -3.992 -99.200 -91.000 TYR 32 0.840 -5.645 9.266 -1.680 -99.200 -91.000 TYR 41 0.840 -6.587 9.072 6.317 -99.200 -91.000 TRP 54 1.040 -7.096 3.582 -4.794 -99.200 -91.000 TRP6 54 1.020 -5.207 4.740 -5.705 -99.200 -91.000 TRP 76 1.040 9.809 -0.701 0.144 -99.200 -91.000 TRP6 76 1.020 7.886 -1.529 -1.021 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1a56A1 ASP 1 HA -0.86 0.03 0.19 -0.75 4.63 3.24 1a56A1 ASP 1 HB2 -0.15 0.02 0.10 -0.04 2.71 2.64 1a56A1 ASP 1 HB3 -0.04 0.11 0.07 -0.04 2.70 2.80 1a56A1 ALA 2 H -0.20 0.22 0.09 -0.55 8.40 7.97 1a56A1 ALA 2 HA -0.36 0.06 0.37 -0.75 4.34 3.66 1a56A1 ALA 2 HB3 -0.00 0.04 0.11 -0.04 1.41 1.51 1a56A1 ASP 3 H -0.15 0.16 -0.11 -0.55 8.40 7.75 1a56A1 ASP 3 HA -0.10 0.06 0.29 -0.75 4.63 4.12 1a56A1 ASP 3 HB2 -0.09 -0.02 0.06 -0.04 2.71 2.62 1a56A1 ASP 3 HB3 -0.10 0.06 -0.13 -0.04 2.70 2.50 1a56A1 LEU 4 H -0.32 0.16 -0.90 -0.55 8.37 6.75 1a56A1 LEU 4 HA -0.16 0.06 0.44 -0.75 4.35 3.93 1a56A1 LEU 4 HB2 -0.40 0.17 0.16 -0.04 1.64 1.53 1a56A1 LEU 4 HB3 -0.31 -0.06 0.05 -0.04 1.64 1.27 1a56A1 LEU 4 HG -0.14 -0.01 -0.04 -0.04 1.64 1.41 1a56A1 LEU 4 HD13 -0.12 0.00 -0.02 -0.04 0.93 0.75 1a56A1 LEU 4 HD23 -0.09 -0.02 -0.03 -0.04 0.89 0.71 1a56A1 ALA 5 H -0.64 0.57 0.13 -0.55 8.40 7.91 1a56A1 ALA 5 HA -0.12 -0.00 0.40 -0.75 4.34 3.87 1a56A1 ALA 5 HB3 -0.29 -0.02 0.10 -0.04 1.41 1.16 1a56A1 LYS 6 H -0.21 0.73 -0.23 -0.55 8.42 8.16 1a56A1 LYS 6 HA -0.03 -0.09 0.19 -0.75 4.32 3.63 1a56A1 LYS 6 HB2 -0.10 0.23 -0.03 -0.04 1.87 1.93 1a56A1 LYS 6 HB3 -0.07 0.06 -0.14 -0.04 1.79 1.61 1a56A1 LYS 6 HG2 -0.02 -0.01 -0.17 -0.04 1.46 1.22 1a56A1 LYS 6 HG3 -0.02 -0.04 -0.13 -0.04 1.46 1.23 1a56A1 LYS 6 HD2 -0.03 -0.01 -0.13 -0.04 1.69 1.47 1a56A1 LYS 6 HD3 -0.02 0.04 -0.13 -0.04 1.68 1.53 1a56A1 LYS 6 HE2 -0.01 0.04 -0.09 -0.04 2.99 2.89 1a56A1 LYS 6 HE3 -0.01 -0.04 -0.10 -0.04 2.99 2.80 1a56A1 LYS 7 H -0.12 0.28 -0.52 -0.55 8.42 7.51 1a56A1 LYS 7 HA -0.05 -0.08 0.37 -0.75 4.32 3.80 1a56A1 LYS 7 HB2 -0.10 0.07 0.49 -0.04 1.87 2.29 1a56A1 LYS 7 HB3 -0.06 -0.15 -0.01 -0.04 1.79 1.54 1a56A1 LYS 7 HG2 -0.05 -0.07 0.10 -0.04 1.46 1.40 1a56A1 LYS 7 HG3 -0.07 0.04 0.03 -0.04 1.46 1.41 1a56A1 LYS 7 HD2 -0.06 -0.07 -0.03 -0.04 1.69 1.49 1a56A1 LYS 7 HD3 -0.04 -0.02 0.01 -0.04 1.68 1.58 1a56A1 LYS 7 HE2 -0.04 -0.05 -0.02 -0.04 2.99 2.85 1a56A1 LYS 7 HE3 -0.04 0.01 0.00 -0.04 2.99 2.93 1a56A1 ASN 8 H -0.07 0.30 -0.68 -0.55 8.53 7.54 1a56A1 ASN 8 HA -0.02 0.11 0.81 -0.75 4.76 4.90 1a56A1 ASN 8 HB2 -0.04 0.02 0.20 -0.04 2.88 3.03 1a56A1 ASN 8 HB3 -0.01 -0.05 0.20 -0.04 2.79 2.90 1a56A1 ASN 8 HD21 -0.05 0.09 -0.11 -0.04 7.03 6.92 1a56A1 ASN 8 HD22 -0.03 -0.12 -0.07 -0.04 7.74 7.47 1a56A1 ASN 9 H 0.00 -0.03 0.29 -0.55 8.53 8.25 1a56A1 ASN 9 HA 0.01 0.16 0.59 -0.75 4.76 4.77 1a56A1 ASN 9 HB2 0.03 -0.01 -0.14 -0.04 2.88 2.72 1a56A1 ASN 9 HB3 0.01 0.07 0.08 -0.04 2.79 2.90 1a56A1 ASN 9 HD21 0.00 0.06 -0.13 -0.04 7.03 6.93 1a56A1 ASN 9 HD22 0.00 -0.05 -0.14 -0.04 7.74 7.51 1a56A1 CYS 10 H 0.05 0.09 0.22 -0.55 8.50 8.31 1a56A1 CYS 10 HA 0.21 0.12 0.35 -0.75 4.58 4.50 1a56A1 CYS 10 HB2 0.15 -0.16 0.14 -0.04 2.97 3.07 1a56A1 CYS 10 HB3 0.15 0.07 0.04 -0.04 2.97 3.19 1a56A1 ILE 11 H 0.07 0.05 -0.45 -0.55 8.25 7.36 1a56A1 ILE 11 HA 0.16 0.53 0.39 -0.75 4.18 4.50 1a56A1 ILE 11 HB -0.01 -0.03 -0.28 -0.04 1.89 1.53 1a56A1 ILE 11 HG12 0.10 -0.11 -0.03 -0.04 1.49 1.41 1a56A1 ILE 11 HG13 -0.04 -0.01 0.05 -0.04 1.21 1.17 1a56A1 ILE 11 HG23 0.03 -0.00 -0.17 -0.04 0.93 0.76 1a56A1 ILE 11 HD13 0.29 0.00 0.03 -0.04 0.88 1.16 1a56A1 ALA 12 H 0.03 0.03 -0.72 -0.55 8.40 7.20 1a56A1 ALA 12 HA -0.00 -0.03 0.28 -0.75 4.34 3.84 1a56A1 ALA 12 HB3 -0.00 0.01 0.13 -0.04 1.41 1.51 1a56A1 CYS 13 H 0.00 0.46 -0.26 -0.55 8.50 8.15 1a56A1 CYS 13 HA -0.10 0.13 0.91 -0.75 4.58 4.77 1a56A1 CYS 13 HB2 -0.31 0.07 0.05 -0.04 2.97 2.74 1a56A1 CYS 13 HB3 -0.21 -0.24 0.24 -0.04 2.97 2.72 1a56A1 HIS 14 H 0.07 0.29 -0.22 -0.55 8.41 8.01 1a56A1 HIS 14 HA -0.04 0.11 0.88 -0.75 4.63 4.83 1a56A1 HIS 14 HB2 0.04 0.05 -0.03 -0.04 3.26 3.29 1a56A1 HIS 14 HB3 -0.01 -0.09 -0.08 -0.04 3.20 2.98 1a56A1 HIS 14 HD2 -0.01 -0.02 0.01 -0.04 6.97 6.90 1a56A1 HIS 14 HE1 -0.30 -0.09 0.02 -0.04 7.75 7.34 1a56A1 GLN 15 H 0.04 0.15 0.06 -0.55 8.47 8.17 1a56A1 GLN 15 HA 0.09 0.14 0.53 -0.75 4.36 4.37 1a56A1 GLN 15 HB2 0.02 0.09 0.02 -0.04 2.15 2.25 1a56A1 GLN 15 HB3 0.04 -0.27 0.21 -0.04 2.02 1.95 1a56A1 GLN 15 HG2 0.04 -0.15 0.12 -0.04 2.40 2.37 1a56A1 GLN 15 HG3 0.05 0.08 0.07 -0.04 2.39 2.56 1a56A1 GLN 15 HE21 0.01 -0.13 -0.11 -0.04 6.97 6.70 1a56A1 GLN 15 HE22 0.01 0.06 -0.13 -0.04 7.69 7.59 1a56A1 VAL 16 H 0.07 0.10 0.21 -0.55 8.24 8.07 1a56A1 VAL 16 HA 0.04 0.11 0.78 -0.75 4.13 4.31 1a56A1 VAL 16 HB 0.04 0.06 0.02 -0.04 2.12 2.19 1a56A1 VAL 16 HG13 0.09 0.03 0.06 -0.04 0.97 1.11 1a56A1 VAL 16 HG23 0.09 0.00 0.12 -0.04 0.95 1.12 1a56A1 GLU 17 H 0.03 -0.08 0.17 -0.55 8.60 8.18 1a56A1 GLU 17 HA 0.01 0.21 0.91 -0.75 4.29 4.67 1a56A1 GLU 17 HB2 0.01 0.05 -0.03 -0.04 2.09 2.08 1a56A1 GLU 17 HB3 0.02 -0.04 0.08 -0.04 1.99 2.01 1a56A1 GLU 17 HG2 0.01 0.01 -0.24 -0.04 2.34 2.08 1a56A1 GLU 17 HG3 0.01 0.02 0.06 -0.04 2.34 2.39 1a56A1 THR 18 H 0.02 -0.17 0.15 -0.55 8.28 7.73 1a56A1 THR 18 HA 0.01 0.24 0.81 -0.75 4.39 4.69 1a56A1 THR 18 HB 0.01 0.11 -0.06 -0.04 4.32 4.34 1a56A1 THR 18 HG23 0.01 0.03 0.01 -0.04 1.22 1.23 1a56A1 LYS 19 H -0.00 0.24 0.14 -0.55 8.42 8.25 1a56A1 LYS 19 HA -0.02 0.02 0.78 -0.75 4.32 4.35 1a56A1 LYS 19 HB2 -0.07 0.35 -0.22 -0.04 1.87 1.89 1a56A1 LYS 19 HB3 -0.02 -0.22 -0.26 -0.04 1.79 1.25 1a56A1 LYS 19 HG2 -0.02 0.05 -0.35 -0.04 1.46 1.10 1a56A1 LYS 19 HG3 -0.02 0.16 -0.12 -0.04 1.46 1.44 1a56A1 LYS 19 HD2 0.01 -0.10 -0.04 -0.04 1.69 1.53 1a56A1 LYS 19 HD3 0.01 -0.08 0.09 -0.04 1.68 1.66 1a56A1 LYS 19 HE2 0.02 -0.00 -0.02 -0.04 2.99 2.95 1a56A1 LYS 19 HE3 0.03 0.09 -0.09 -0.04 2.99 2.97 1a56A1 VAL 20 H -0.09 0.20 0.01 -0.55 8.24 7.80 1a56A1 VAL 20 HA -0.03 0.19 0.94 -0.75 4.13 4.48 1a56A1 VAL 20 HB -0.05 0.04 0.03 -0.04 2.12 2.10 1a56A1 VAL 20 HG13 -0.02 0.02 -0.06 -0.04 0.97 0.86 1a56A1 VAL 20 HG23 -0.06 0.05 0.05 -0.04 0.95 0.95 1a56A1 VAL 21 H -0.13 0.11 0.22 -0.55 8.24 7.88 1a56A1 VAL 21 HA -0.06 0.15 0.80 -0.75 4.13 4.27 1a56A1 VAL 21 HB -0.17 -0.05 0.22 -0.04 2.12 2.08 1a56A1 VAL 21 HG13 -0.06 -0.00 -0.02 -0.04 0.97 0.85 1a56A1 VAL 21 HG23 -0.08 -0.00 0.05 -0.04 0.95 0.88 1a56A1 GLY 22 H -0.29 0.13 0.14 -0.55 8.43 7.87 1a56A1 GLY 22 HA2 -0.11 0.08 0.76 -0.51 4.01 4.23 1a56A1 GLY 22 HA3 -0.25 0.05 0.40 -0.51 4.01 3.70 1a56A1 PRO 23 HA -0.14 0.08 0.43 -0.51 4.44 4.30 1a56A1 PRO 23 HB2 -0.85 0.05 -0.01 -0.04 2.28 1.42 1a56A1 PRO 23 HB3 -0.83 0.03 0.04 -0.04 2.02 1.22 1a56A1 PRO 23 HG2 -1.09 0.07 0.04 -0.04 2.03 1.01 1a56A1 PRO 23 HG3 -3.19 0.01 0.03 -0.04 2.03 -1.16 1a56A1 PRO 23 HD2 -0.25 0.14 0.20 -0.04 3.68 3.72 1a56A1 PRO 23 HD3 -0.48 0.07 0.18 -0.04 3.65 3.38 1a56A1 ALA 24 H -0.05 0.07 -0.00 -0.55 8.40 7.87 1a56A1 ALA 24 HA 0.04 0.09 0.32 -0.75 4.34 4.04 1a56A1 ALA 24 HB3 0.01 0.02 -0.44 -0.04 1.41 0.96 1a56A1 LEU 25 H 0.02 0.58 0.02 -0.55 8.37 8.44 1a56A1 LEU 25 HA -0.13 0.11 0.56 -0.75 4.35 4.14 1a56A1 LEU 25 HB2 -0.05 0.01 0.24 -0.04 1.64 1.79 1a56A1 LEU 25 HB3 -0.22 -0.04 -0.03 -0.04 1.64 1.31 1a56A1 LEU 25 HG 0.11 0.21 -0.19 -0.04 1.64 1.72 1a56A1 LEU 25 HD13 0.21 -0.05 -0.10 -0.04 0.93 0.95 1a56A1 LEU 25 HD23 -0.17 -0.01 -0.11 -0.04 0.89 0.56 1a56A1 LYS 26 H -0.05 0.35 0.15 -0.55 8.42 8.31 1a56A1 LYS 26 HA -0.09 0.05 0.28 -0.75 4.32 3.80 1a56A1 LYS 26 HB2 -0.03 -0.02 0.08 -0.04 1.87 1.85 1a56A1 LYS 26 HB3 -0.04 0.15 0.23 -0.04 1.79 2.09 1a56A1 LYS 26 HG2 -0.01 0.09 0.12 -0.04 1.46 1.63 1a56A1 LYS 26 HG3 -0.00 -0.01 -0.32 -0.04 1.46 1.09 1a56A1 LYS 26 HD2 -0.01 -0.01 0.01 -0.04 1.69 1.65 1a56A1 LYS 26 HD3 0.00 -0.08 0.13 -0.04 1.68 1.69 1a56A1 LYS 26 HE2 0.01 0.01 -0.04 -0.04 2.99 2.94 1a56A1 LYS 26 HE3 0.00 -0.01 -0.16 -0.04 2.99 2.79 1a56A1 ASP 27 H -0.01 -0.01 -0.94 -0.55 8.40 6.89 1a56A1 ASP 27 HA 0.05 0.14 0.45 -0.75 4.63 4.52 1a56A1 ASP 27 HB2 0.19 0.04 -0.12 -0.04 2.71 2.78 1a56A1 ASP 27 HB3 0.12 0.06 -0.06 -0.04 2.70 2.78 1a56A1 ILE 28 H -0.03 0.36 -0.14 -0.55 8.25 7.90 1a56A1 ILE 28 HA 0.58 -0.00 0.29 -0.75 4.18 4.29 1a56A1 ILE 28 HB -0.11 0.04 0.13 -0.04 1.89 1.91 1a56A1 ILE 28 HG12 -0.84 -0.08 0.01 -0.04 1.49 0.54 1a56A1 ILE 28 HG13 -0.47 -0.03 0.02 -0.04 1.21 0.69 1a56A1 ILE 28 HG23 0.11 -0.02 -0.11 -0.04 0.93 0.87 1a56A1 ILE 28 HD13 -0.34 0.02 -0.09 -0.04 0.88 0.43 1a56A1 ALA 29 H -0.01 0.65 -0.44 -0.55 8.40 8.05 1a56A1 ALA 29 HA 0.02 -0.08 0.39 -0.75 4.34 3.92 1a56A1 ALA 29 HB3 -0.09 0.03 -0.07 -0.04 1.41 1.25 1a56A1 ALA 30 H -0.01 0.46 -0.15 -0.55 8.40 8.15 1a56A1 ALA 30 HA -0.04 0.00 0.26 -0.75 4.34 3.81 1a56A1 ALA 30 HB3 -0.02 -0.01 0.12 -0.04 1.41 1.45 1a56A1 LYS 31 H 0.03 0.30 -1.02 -0.55 8.42 7.19 1a56A1 LYS 31 HA -0.27 0.05 0.53 -0.75 4.32 3.88 1a56A1 LYS 31 HB2 0.29 0.15 -0.08 -0.04 1.87 2.18 1a56A1 LYS 31 HB3 -0.31 -0.05 -0.05 -0.04 1.79 1.34 1a56A1 LYS 31 HG2 -0.26 0.01 -0.03 -0.04 1.46 1.14 1a56A1 LYS 31 HG3 0.21 -0.10 -0.20 -0.04 1.46 1.34 1a56A1 LYS 31 HD2 -1.03 -0.03 -0.08 -0.04 1.69 0.51 1a56A1 LYS 31 HD3 -0.94 -0.00 -0.04 -0.04 1.68 0.66 1a56A1 LYS 31 HE2 -0.29 -0.04 -0.06 -0.04 2.99 2.56 1a56A1 LYS 31 HE3 -1.77 0.01 -0.03 -0.04 2.99 1.15 1a56A1 TYR 32 H 0.07 0.41 0.11 -0.55 8.29 8.32 1a56A1 TYR 32 HA -0.05 0.18 0.88 -0.75 4.56 4.82 1a56A1 TYR 32 HB2 0.05 0.04 0.05 -0.04 3.06 3.15 1a56A1 TYR 32 HB3 -0.08 -0.11 0.07 -0.04 2.98 2.82 1a56A1 TYR 32 HD2 0.05 -0.01 0.00 -0.04 7.15 7.15 1a56A1 TYR 32 HE2 -0.34 -0.01 -0.04 -0.04 6.85 6.43 1a56A1 ALA 33 H 0.11 0.29 0.28 -0.55 8.40 8.53 1a56A1 ALA 33 HA 0.04 -0.12 0.53 -0.75 4.34 4.04 1a56A1 ALA 33 HB3 0.03 -0.02 0.10 -0.04 1.41 1.48 1a56A1 ASP 34 H -0.00 0.17 -0.88 -0.55 8.40 7.14 1a56A1 ASP 34 HA -0.02 0.20 0.79 -0.75 4.63 4.85 1a56A1 ASP 34 HB2 -0.04 0.05 -0.17 -0.04 2.71 2.51 1a56A1 ASP 34 HB3 -0.04 0.01 -0.14 -0.04 2.70 2.49 1a56A1 LYS 35 H -0.01 0.03 -0.06 -0.55 8.42 7.83 1a56A1 LYS 35 HA -0.02 0.27 0.95 -0.75 4.32 4.77 1a56A1 LYS 35 HB2 -0.02 -0.13 0.24 -0.04 1.87 1.92 1a56A1 LYS 35 HB3 -0.02 0.01 0.12 -0.04 1.79 1.86 1a56A1 LYS 35 HG2 -0.03 -0.06 -0.32 -0.04 1.46 1.01 1a56A1 LYS 35 HG3 -0.03 0.02 0.00 -0.04 1.46 1.41 1a56A1 LYS 35 HD2 -0.03 -0.05 0.00 -0.04 1.69 1.57 1a56A1 LYS 35 HD3 -0.02 0.11 -0.00 -0.04 1.68 1.73 1a56A1 LYS 35 HE2 -0.05 0.04 -0.08 -0.04 2.99 2.86 1a56A1 LYS 35 HE3 -0.04 -0.04 -0.02 -0.04 2.99 2.86 1a56A1 ASP 36 H -0.01 0.07 0.12 -0.55 8.40 8.04 1a56A1 ASP 36 HA 0.00 0.27 0.66 -0.75 4.63 4.80 1a56A1 ASP 36 HB2 -0.00 0.08 0.13 -0.04 2.71 2.88 1a56A1 ASP 36 HB3 0.00 -0.09 0.22 -0.04 2.70 2.80 1a56A1 ASP 37 H 0.02 0.19 0.11 -0.55 8.40 8.17 1a56A1 ASP 37 HA 0.03 0.24 0.64 -0.75 4.63 4.78 1a56A1 ASP 37 HB2 0.05 -0.09 0.25 -0.04 2.71 2.88 1a56A1 ASP 37 HB3 0.03 0.11 0.12 -0.04 2.70 2.92 1a56A1 ALA 38 H 0.02 0.29 -0.90 -0.55 8.40 7.26 1a56A1 ALA 38 HA 0.06 -0.02 0.31 -0.75 4.34 3.93 1a56A1 ALA 38 HB3 0.01 -0.02 -0.04 -0.04 1.41 1.33 1a56A1 ALA 39 H 0.04 0.10 -0.74 -0.55 8.40 7.25 1a56A1 ALA 39 HA 0.05 0.08 0.33 -0.75 4.34 4.05 1a56A1 ALA 39 HB3 0.03 0.02 0.04 -0.04 1.41 1.46 1a56A1 THR 40 H 0.06 0.22 -0.05 -0.55 8.28 7.97 1a56A1 THR 40 HA 0.04 0.07 0.45 -0.75 4.39 4.20 1a56A1 THR 40 HB 0.04 0.03 -0.03 -0.04 4.32 4.32 1a56A1 THR 40 HG23 0.03 0.00 0.02 -0.04 1.22 1.23 1a56A1 TYR 41 H 0.17 0.40 -0.10 -0.55 8.29 8.20 1a56A1 TYR 41 HA 0.00 0.05 0.33 -0.75 4.56 4.19 1a56A1 TYR 41 HB2 0.01 -0.01 0.03 -0.04 3.06 3.04 1a56A1 TYR 41 HB3 0.01 -0.09 0.17 -0.04 2.98 3.03 1a56A1 TYR 41 HD2 -0.01 0.03 -0.34 -0.04 7.15 6.78 1a56A1 TYR 41 HE2 -0.06 0.02 -0.05 -0.04 6.85 6.71 1a56A1 LEU 42 H 0.33 0.59 0.00 -0.55 8.37 8.74 1a56A1 LEU 42 HA 0.30 -0.02 0.41 -0.75 4.35 4.29 1a56A1 LEU 42 HB2 0.14 0.24 0.11 -0.04 1.64 2.09 1a56A1 LEU 42 HB3 0.14 -0.03 0.01 -0.04 1.64 1.71 1a56A1 LEU 42 HG 0.17 -0.11 0.05 -0.04 1.64 1.72 1a56A1 LEU 42 HD13 0.15 0.02 -0.26 -0.04 0.93 0.81 1a56A1 LEU 42 HD23 0.07 0.00 -0.01 -0.04 0.89 0.91 1a56A1 ALA 43 H 0.09 0.35 -0.68 -0.55 8.40 7.62 1a56A1 ALA 43 HA 0.04 -0.04 0.38 -0.75 4.34 3.97 1a56A1 ALA 43 HB3 0.03 0.07 0.19 -0.04 1.41 1.67 1a56A1 GLY 44 H -0.02 0.71 -0.53 -0.55 8.43 8.04 1a56A1 GLY 44 HA2 -0.05 -0.04 0.49 -0.51 4.01 3.91 1a56A1 GLY 44 HA3 -0.14 0.01 0.35 -0.51 4.01 3.72 1a56A1 LYS 45 H -0.01 0.24 0.00 -0.55 8.42 8.10 1a56A1 LYS 45 HA -0.00 0.04 0.41 -0.75 4.32 4.01 1a56A1 LYS 45 HB2 0.10 0.04 0.24 -0.04 1.87 2.21 1a56A1 LYS 45 HB3 0.09 -0.02 -0.02 -0.04 1.79 1.80 1a56A1 LYS 45 HG2 0.02 0.01 0.00 -0.04 1.46 1.45 1a56A1 LYS 45 HG3 0.21 -0.05 -0.01 -0.04 1.46 1.56 1a56A1 LYS 45 HD2 0.05 -0.04 -0.02 -0.04 1.69 1.63 1a56A1 LYS 45 HD3 0.04 0.01 -0.01 -0.04 1.68 1.67 1a56A1 LYS 45 HE2 0.03 0.04 -0.01 -0.04 2.99 3.02 1a56A1 LYS 45 HE3 0.02 -0.02 -0.01 -0.04 2.99 2.93 1a56A1 ILE 46 H 0.04 0.76 -0.13 -0.55 8.25 8.37 1a56A1 ILE 46 HA 0.04 0.00 0.37 -0.75 4.18 3.84 1a56A1 ILE 46 HB 0.02 0.00 0.23 -0.04 1.89 2.11 1a56A1 ILE 46 HG12 0.03 -0.07 -0.02 -0.04 1.49 1.39 1a56A1 ILE 46 HG13 0.05 0.24 -0.18 -0.04 1.21 1.28 1a56A1 ILE 46 HG23 0.03 -0.05 0.22 -0.04 0.93 1.08 1a56A1 ILE 46 HD13 0.02 0.01 0.02 -0.04 0.88 0.89 1a56A1 LYS 47 H 0.01 0.51 -0.06 -0.55 8.42 8.33 1a56A1 LYS 47 HA 0.01 -0.09 0.19 -0.75 4.32 3.68 1a56A1 LYS 47 HB2 0.00 0.00 0.14 -0.04 1.87 1.97 1a56A1 LYS 47 HB3 -0.01 0.09 0.02 -0.04 1.79 1.85 1a56A1 LYS 47 HG2 0.00 0.03 0.04 -0.04 1.46 1.50 1a56A1 LYS 47 HG3 0.00 -0.12 0.01 -0.04 1.46 1.31 1a56A1 LYS 47 HD2 -0.00 -0.06 -0.01 -0.04 1.69 1.58 1a56A1 LYS 47 HD3 -0.01 0.06 -0.05 -0.04 1.68 1.63 1a56A1 LYS 47 HE2 -0.00 0.03 -0.04 -0.04 2.99 2.94 1a56A1 LYS 47 HE3 0.00 -0.00 -0.01 -0.04 2.99 2.94 1a56A1 GLY 48 H 0.00 0.35 -0.58 -0.55 8.43 7.66 1a56A1 GLY 48 HA2 -0.00 -0.05 0.50 -0.51 4.01 3.95 1a56A1 GLY 48 HA3 -0.00 -0.04 0.31 -0.51 4.01 3.77 1a56A1 GLY 49 H 0.03 0.31 -0.42 -0.55 8.43 7.80 1a56A1 GLY 49 HA2 0.05 0.01 0.33 -0.51 4.01 3.89 1a56A1 GLY 49 HA3 0.03 0.08 0.37 -0.51 4.01 3.99 1a56A1 SER 50 H 0.06 0.25 0.26 -0.55 8.46 8.49 1a56A1 SER 50 HA 0.09 0.17 0.86 -0.75 4.49 4.85 1a56A1 SER 50 HB2 0.16 0.06 -0.08 -0.04 3.95 4.05 1a56A1 SER 50 HB3 0.20 -0.06 -0.07 -0.04 3.93 3.95 1a56A1 SER 51 H 0.08 -0.04 0.17 -0.55 8.46 8.13 1a56A1 SER 51 HA 0.06 0.25 0.95 -0.75 4.49 4.99 1a56A1 SER 51 HB2 0.04 -0.03 0.03 -0.04 3.95 3.95 1a56A1 SER 51 HB3 0.04 0.03 -0.05 -0.04 3.93 3.90 1a56A1 GLY 52 H 0.06 0.04 0.14 -0.55 8.43 8.13 1a56A1 GLY 52 HA2 0.07 0.26 0.74 -0.51 4.01 4.57 1a56A1 GLY 52 HA3 0.04 0.07 0.30 -0.51 4.01 3.91 1a56A1 VAL 53 H 0.13 -0.00 -0.02 -0.55 8.24 7.80 1a56A1 VAL 53 HA -0.05 0.19 0.60 -0.75 4.13 4.12 1a56A1 VAL 53 HB 0.26 -0.01 0.01 -0.04 2.12 2.34 1a56A1 VAL 53 HG13 -0.22 0.02 0.01 -0.04 0.97 0.74 1a56A1 VAL 53 HG23 0.05 -0.01 0.03 -0.04 0.95 0.98 1a56A1 TRP 54 H 0.29 -0.08 -0.23 -0.55 7.97 7.41 1a56A1 TRP 54 HA 0.07 0.27 0.88 -0.75 4.62 5.08 1a56A1 TRP 54 HB2 0.05 -0.09 0.07 -0.04 3.23 3.22 1a56A1 TRP 54 HB3 0.06 0.03 -0.03 -0.04 3.23 3.24 1a56A1 TRP 54 HD1 0.07 -0.11 -0.17 -0.04 7.22 6.97 1a56A1 TRP 54 HE1 0.11 0.01 -0.09 -0.04 10.20 10.19 1a56A1 TRP 54 HE3 0.06 0.01 -0.04 -0.04 7.59 7.57 1a56A1 TRP 54 HZ2 0.26 0.00 -0.02 -0.04 7.44 7.64 1a56A1 TRP 54 HZ3 0.02 -0.03 -0.10 -0.04 7.13 6.99 1a56A1 TRP 54 HH2 0.02 -0.00 -0.28 -0.04 7.19 6.88 1a56A1 GLY 55 H 0.28 0.03 0.02 -0.55 8.43 8.21 1a56A1 GLY 55 HA2 0.10 0.04 0.26 -0.51 4.01 3.90 1a56A1 GLY 55 HA3 0.12 0.17 0.68 -0.51 4.01 4.47 1a56A1 GLN 56 H 0.18 -0.18 0.01 -0.55 8.47 7.94 1a56A1 GLN 56 HA 0.05 0.14 0.51 -0.75 4.36 4.30 1a56A1 GLN 56 HB2 0.04 -0.20 0.14 -0.04 2.15 2.09 1a56A1 GLN 56 HB3 -0.01 0.10 0.29 -0.04 2.02 2.36 1a56A1 GLN 56 HG2 -0.01 -0.06 -0.10 -0.04 2.40 2.19 1a56A1 GLN 56 HG3 0.01 0.10 0.07 -0.04 2.39 2.53 1a56A1 GLN 56 HE21 0.05 0.08 -0.15 -0.04 6.97 6.90 1a56A1 GLN 56 HE22 0.08 -0.02 -0.26 -0.04 7.69 7.45 1a56A1 ILE 57 H 0.00 0.20 0.11 -0.55 8.25 8.01 1a56A1 ILE 57 HA 0.02 0.14 0.56 -0.75 4.18 4.14 1a56A1 ILE 57 HB -0.01 -0.06 0.09 -0.04 1.89 1.87 1a56A1 ILE 57 HG12 0.00 -0.01 0.05 -0.04 1.49 1.49 1a56A1 ILE 57 HG13 0.01 0.03 -0.00 -0.04 1.21 1.21 1a56A1 ILE 57 HG23 -0.00 0.03 -0.14 -0.04 0.93 0.79 1a56A1 ILE 57 HD13 -0.01 -0.01 0.06 -0.04 0.88 0.88 1a56A1 PRO 58 HA 0.05 0.11 0.52 -0.51 4.44 4.60 1a56A1 PRO 58 HB2 0.03 0.04 0.05 -0.04 2.28 2.36 1a56A1 PRO 58 HB3 0.04 -0.01 0.25 -0.04 2.02 2.25 1a56A1 PRO 58 HG2 0.02 -0.01 0.13 -0.04 2.03 2.13 1a56A1 PRO 58 HG3 0.02 0.01 0.13 -0.04 2.03 2.15 1a56A1 PRO 58 HD2 0.01 0.04 0.23 -0.04 3.68 3.92 1a56A1 PRO 58 HD3 0.03 0.20 0.25 -0.04 3.65 4.09 1a56A1 MET 59 H 0.04 0.10 0.30 -0.55 8.47 8.36 1a56A1 MET 59 HA 0.01 0.09 0.62 -0.75 4.52 4.48 1a56A1 MET 59 HB2 0.01 -0.04 0.12 -0.04 2.15 2.20 1a56A1 MET 59 HB3 0.05 -0.12 0.20 -0.04 2.03 2.12 1a56A1 MET 59 HG2 0.03 0.28 -0.03 -0.04 2.63 2.88 1a56A1 MET 59 HG3 0.03 -0.09 0.05 -0.04 2.56 2.51 1a56A1 MET 59 HE3 0.06 0.02 0.06 -0.04 2.10 2.19 1a56A1 PRO 60 HA 0.02 0.11 0.39 -0.51 4.44 4.44 1a56A1 PRO 60 HB2 0.01 0.05 -0.02 -0.04 2.28 2.28 1a56A1 PRO 60 HB3 0.01 0.00 0.08 -0.04 2.02 2.07 1a56A1 PRO 60 HG2 0.01 -0.00 -0.06 -0.04 2.03 1.94 1a56A1 PRO 60 HG3 0.00 0.02 0.04 -0.04 2.03 2.05 1a56A1 PRO 60 HD2 0.01 0.04 0.18 -0.04 3.68 3.88 1a56A1 PRO 60 HD3 0.00 0.22 0.24 -0.04 3.65 4.07 1a56A1 PRO 61 HA 0.02 0.27 0.40 -0.51 4.44 4.62 1a56A1 PRO 61 HB2 0.01 -0.07 0.17 -0.04 2.28 2.34 1a56A1 PRO 61 HB3 0.01 0.15 0.11 -0.04 2.02 2.25 1a56A1 PRO 61 HG2 0.01 -0.03 0.14 -0.04 2.03 2.10 1a56A1 PRO 61 HG3 0.01 0.03 0.10 -0.04 2.03 2.12 1a56A1 PRO 61 HD2 0.01 0.06 0.14 -0.04 3.68 3.85 1a56A1 PRO 61 HD3 0.01 0.15 0.17 -0.04 3.65 3.94 1a56A1 ASN 62 H 0.03 0.51 0.10 -0.55 8.53 8.62 1a56A1 ASN 62 HA 0.02 0.07 0.77 -0.75 4.76 4.86 1a56A1 ASN 62 HB2 0.03 -0.07 -0.16 -0.04 2.88 2.64 1a56A1 ASN 62 HB3 0.02 0.02 -0.20 -0.04 2.79 2.59 1a56A1 ASN 62 HD21 0.04 -0.07 -0.11 -0.04 7.03 6.85 1a56A1 ASN 62 HD22 0.06 -0.00 -0.04 -0.04 7.74 7.71 1a56A1 VAL 63 H 0.02 0.14 -0.05 -0.55 8.24 7.80 1a56A1 VAL 63 HA 0.02 0.10 0.36 -0.75 4.13 3.85 1a56A1 VAL 63 HB 0.02 -0.25 0.13 -0.04 2.12 1.98 1a56A1 VAL 63 HG13 0.01 0.02 0.02 -0.04 0.97 0.98 1a56A1 VAL 63 HG23 0.01 0.03 0.03 -0.04 0.95 0.97 1a56A1 ASN 64 H 0.02 0.02 -0.05 -0.55 8.53 7.98 1a56A1 ASN 64 HA 0.04 0.20 0.60 -0.75 4.76 4.85 1a56A1 ASN 64 HB2 0.03 -0.02 -0.24 -0.04 2.88 2.61 1a56A1 ASN 64 HB3 0.04 -0.18 0.07 -0.04 2.79 2.68 1a56A1 ASN 64 HD21 0.07 -0.01 0.00 -0.04 7.03 7.05 1a56A1 ASN 64 HD22 0.05 -0.02 -0.09 -0.04 7.74 7.64 1a56A1 VAL 65 H 0.02 0.08 0.01 -0.55 8.24 7.80 1a56A1 VAL 65 HA 0.01 0.23 0.55 -0.75 4.13 4.16 1a56A1 VAL 65 HB 0.01 -0.28 -0.23 -0.04 2.12 1.58 1a56A1 VAL 65 HG13 -0.01 0.02 -0.11 -0.04 0.97 0.83 1a56A1 VAL 65 HG23 -0.00 0.05 -0.19 -0.04 0.95 0.77 1a56A1 SER 66 H 0.01 -0.13 -0.02 -0.55 8.46 7.77 1a56A1 SER 66 HA 0.00 0.33 0.81 -0.75 4.49 4.87 1a56A1 SER 66 HB2 0.00 -0.16 0.13 -0.04 3.95 3.88 1a56A1 SER 66 HB3 0.00 0.05 0.20 -0.04 3.93 4.14 1a56A1 ASP 67 H 0.00 0.13 0.13 -0.55 8.40 8.12 1a56A1 ASP 67 HA 0.01 0.28 0.74 -0.75 4.63 4.90 1a56A1 ASP 67 HB2 0.00 -0.12 0.27 -0.04 2.71 2.82 1a56A1 ASP 67 HB3 0.01 0.10 0.11 -0.04 2.70 2.87 1a56A1 ALA 68 H 0.01 0.17 0.17 -0.55 8.40 8.19 1a56A1 ALA 68 HA 0.01 0.16 0.48 -0.75 4.34 4.24 1a56A1 ALA 68 HB3 0.01 0.06 0.09 -0.04 1.41 1.52 1a56A1 ASP 69 H 0.00 0.08 -0.03 -0.55 8.40 7.90 1a56A1 ASP 69 HA 0.00 0.15 0.30 -0.75 4.63 4.32 1a56A1 ASP 69 HB2 -0.00 -0.14 0.07 -0.04 2.71 2.60 1a56A1 ASP 69 HB3 -0.01 0.09 -0.10 -0.04 2.70 2.64 1a56A1 ALA 70 H 0.01 -0.06 -0.65 -0.55 8.40 7.15 1a56A1 ALA 70 HA 0.03 0.08 0.28 -0.75 4.34 3.98 1a56A1 ALA 70 HB3 0.02 0.03 0.04 -0.04 1.41 1.45 1a56A1 LYS 71 H 0.02 0.48 -0.10 -0.55 8.42 8.27 1a56A1 LYS 71 HA 0.04 -0.00 0.34 -0.75 4.32 3.95 1a56A1 LYS 71 HB2 0.02 0.12 0.19 -0.04 1.87 2.16 1a56A1 LYS 71 HB3 0.03 0.03 0.07 -0.04 1.79 1.87 1a56A1 LYS 71 HG2 0.03 -0.00 -0.04 -0.04 1.46 1.41 1a56A1 LYS 71 HG3 0.03 -0.03 0.07 -0.04 1.46 1.49 1a56A1 LYS 71 HD2 0.02 0.01 0.01 -0.04 1.69 1.69 1a56A1 LYS 71 HD3 0.02 -0.02 -0.01 -0.04 1.68 1.63 1a56A1 LYS 71 HE2 0.02 -0.00 -0.01 -0.04 2.99 2.96 1a56A1 LYS 71 HE3 0.02 -0.00 -0.00 -0.04 2.99 2.96 1a56A1 ALA 72 H 0.03 0.69 -0.40 -0.55 8.40 8.17 1a56A1 ALA 72 HA 0.06 0.00 0.37 -0.75 4.34 4.02 1a56A1 ALA 72 HB3 0.03 0.02 0.04 -0.04 1.41 1.46 1a56A1 LEU 73 H 0.06 0.48 -0.12 -0.55 8.37 8.25 1a56A1 LEU 73 HA 0.23 -0.01 0.41 -0.75 4.35 4.23 1a56A1 LEU 73 HB2 0.08 0.08 0.23 -0.04 1.64 1.99 1a56A1 LEU 73 HB3 0.18 0.00 0.01 -0.04 1.64 1.79 1a56A1 LEU 73 HG -0.01 0.05 -0.02 -0.04 1.64 1.61 1a56A1 LEU 73 HD13 0.01 -0.02 -0.06 -0.04 0.93 0.81 1a56A1 LEU 73 HD23 -0.07 -0.02 0.01 -0.04 0.89 0.77 1a56A1 ALA 74 H 0.10 0.52 -0.02 -0.55 8.40 8.45 1a56A1 ALA 74 HA 0.08 0.02 0.34 -0.75 4.34 4.02 1a56A1 ALA 74 HB3 0.05 0.02 0.04 -0.04 1.41 1.48 1a56A1 ASP 75 H 0.09 0.55 -0.36 -0.55 8.40 8.13 1a56A1 ASP 75 HA 0.04 -0.05 0.41 -0.75 4.63 4.28 1a56A1 ASP 75 HB2 0.07 0.18 0.20 -0.04 2.71 3.13 1a56A1 ASP 75 HB3 0.09 0.02 -0.00 -0.04 2.70 2.76 1a56A1 TRP 76 H 0.26 0.70 -0.02 -0.55 7.97 8.36 1a56A1 TRP 76 HA 0.00 -0.03 0.36 -0.75 4.62 4.19 1a56A1 TRP 76 HB2 -0.00 -0.04 0.13 -0.04 3.23 3.28 1a56A1 TRP 76 HB3 -0.00 0.18 0.27 -0.04 3.23 3.64 1a56A1 TRP 76 HD1 -0.00 0.04 0.06 -0.04 7.22 7.27 1a56A1 TRP 76 HE1 -0.00 -0.02 -0.01 -0.04 10.20 10.13 1a56A1 TRP 76 HE3 -0.01 0.08 -0.08 -0.04 7.59 7.54 1a56A1 TRP 76 HZ2 -0.00 -0.03 -0.06 -0.04 7.44 7.30 1a56A1 TRP 76 HZ3 -0.02 -0.01 -0.06 -0.04 7.13 6.99 1a56A1 TRP 76 HH2 -0.00 0.05 -0.07 -0.04 7.19 7.13 1a56A1 ILE 77 H 0.02 0.51 -0.58 -0.55 8.25 7.65 1a56A1 ILE 77 HA -0.78 -0.01 0.50 -0.75 4.18 3.14 1a56A1 ILE 77 HB -0.10 0.07 0.21 -0.04 1.89 2.03 1a56A1 ILE 77 HG12 -0.12 -0.09 -0.07 -0.04 1.49 1.17 1a56A1 ILE 77 HG13 0.08 0.25 0.06 -0.04 1.21 1.56 1a56A1 ILE 77 HG23 -0.22 -0.03 -0.06 -0.04 0.93 0.58 1a56A1 ILE 77 HD13 -0.00 -0.03 -0.03 -0.04 0.88 0.77 1a56A1 LEU 78 H -0.07 0.48 0.17 -0.55 8.37 8.40 1a56A1 LEU 78 HA -0.07 0.04 0.37 -0.75 4.35 3.93 1a56A1 LEU 78 HB2 -0.02 0.04 0.22 -0.04 1.64 1.85 1a56A1 LEU 78 HB3 -0.02 0.00 0.00 -0.04 1.64 1.58 1a56A1 LEU 78 HG -0.02 -0.02 0.10 -0.04 1.64 1.66 1a56A1 LEU 78 HD13 0.01 -0.04 0.01 -0.04 0.93 0.87 1a56A1 LEU 78 HD23 -0.01 0.02 0.03 -0.04 0.89 0.88 1a56A1 THR 79 H -0.12 0.39 -0.78 -0.55 8.28 7.23 1a56A1 THR 79 HA -0.05 0.07 0.59 -0.75 4.39 4.24 1a56A1 THR 79 HB -0.02 0.04 -0.01 -0.04 4.32 4.29 1a56A1 THR 79 HG23 0.02 -0.03 0.00 -0.04 1.22 1.17 1a56A1 LEU 80 H -0.41 0.24 -0.01 -0.55 8.37 7.64 1a56A1 LEU 80 HA -0.33 -0.12 0.41 -0.75 4.35 3.55 1a56A1 LEU 80 HB2 -0.61 0.10 0.35 -0.04 1.64 1.44 1a56A1 LEU 80 HB3 -0.42 -0.14 -0.05 -0.04 1.64 0.99 1a56A1 LEU 80 HG -2.51 0.19 -0.03 -0.04 1.64 -0.75 1a56A1 LEU 80 HD13 -1.53 -0.05 -0.06 -0.04 0.93 -0.75 1a56A1 LEU 80 HD23 -0.19 -0.03 0.07 -0.04 0.89 0.69 1a56A1 LYS 81 H -0.18 0.32 -0.58 -0.55 8.42 7.43 1a56A1 LYS 81 HA -0.09 -0.05 0.11 -0.75 4.32 3.53 1a56A1 LYS 81 HB2 -0.08 0.26 0.00 -0.04 1.87 2.02 1a56A1 LYS 81 HB3 -0.05 -0.04 0.04 -0.04 1.79 1.69 1a56A1 LYS 81 HG2 -0.05 -0.05 0.03 -0.04 1.46 1.35 1a56A1 LYS 81 HG3 -0.07 -0.07 -0.03 -0.04 1.46 1.24 1a56A1 LYS 81 HD2 -0.04 0.05 -0.02 -0.04 1.69 1.64 1a56A1 LYS 81 HD3 -0.05 0.12 0.07 -0.04 1.68 1.77 1a56A1 LYS 81 HE2 -0.03 -0.04 0.04 -0.04 2.99 2.91 1a56A1 LYS 81 HE3 -0.03 -0.02 0.05 -0.04 2.99 2.95