============================================================================= 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 1 0.900 -10.442 -3.146 -15.204 -99.200 -91.000 TYR 19 0.840 -7.012 -1.773 2.068 -99.200 -91.000 TYR 48 0.840 -1.638 -4.536 -8.279 -99.200 -91.000 TYR 55 0.840 6.402 -4.082 -2.807 -99.200 -91.000 TRP 56 1.040 5.339 -1.419 0.063 -99.200 -91.000 TRP6 56 1.020 7.587 -0.745 0.543 -99.200 -91.000 TYR 65 0.840 24.472 -6.085 4.026 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1zaeA14 HIS 61 HA -0.01 -0.11 0.09 -0.75 4.63 3.85 1zaeA14 HIS 61 HB2 -0.02 0.09 0.09 -0.04 3.26 3.38 1zaeA14 HIS 61 HB3 -0.02 0.11 0.11 -0.04 3.20 3.36 1zaeA14 HIS 61 HD2 -0.03 0.21 0.14 -0.04 6.97 7.25 1zaeA14 HIS 61 HE1 -0.00 -0.03 0.06 -0.04 7.75 7.73 1zaeA14 MET 62 H 0.06 0.20 0.04 -0.55 8.47 8.22 1zaeA14 MET 62 HA 0.03 0.16 0.43 -0.75 4.52 4.39 1zaeA14 MET 62 HB2 0.02 0.02 0.11 -0.04 2.15 2.26 1zaeA14 MET 62 HB3 0.02 -0.05 0.20 -0.04 2.03 2.16 1zaeA14 MET 62 HG2 0.01 -0.02 0.01 -0.04 2.63 2.59 1zaeA14 MET 62 HG3 0.01 0.06 0.03 -0.04 2.56 2.62 1zaeA14 MET 62 HE3 0.01 -0.00 -0.00 -0.04 2.10 2.06 1zaeA14 ASP 63 H 0.02 0.64 0.16 -0.55 8.40 8.66 1zaeA14 ASP 63 HA 0.00 0.03 0.54 -0.75 4.63 4.45 1zaeA14 ASP 63 HB2 -0.02 -0.01 0.03 -0.04 2.71 2.67 1zaeA14 ASP 63 HB3 -0.01 0.11 0.03 -0.04 2.70 2.79 1zaeA14 LYS 64 H 0.00 0.10 0.10 -0.55 8.42 8.06 1zaeA14 LYS 64 HA 0.00 0.14 0.61 -0.75 4.32 4.31 1zaeA14 LYS 64 HB2 0.00 0.03 0.14 -0.04 1.87 1.99 1zaeA14 LYS 64 HB3 0.00 0.05 0.15 -0.04 1.79 1.95 1zaeA14 LYS 64 HG2 0.00 0.03 0.10 -0.04 1.46 1.56 1zaeA14 LYS 64 HG3 -0.00 -0.07 0.16 -0.04 1.46 1.51 1zaeA14 LYS 64 HD2 0.00 0.00 0.15 -0.04 1.69 1.81 1zaeA14 LYS 64 HD3 0.00 0.03 0.08 -0.04 1.68 1.74 1zaeA14 LYS 64 HE2 -0.00 0.05 0.07 -0.04 2.99 3.06 1zaeA14 LYS 64 HE3 -0.00 -0.01 0.07 -0.04 2.99 3.01 1zaeA14 THR 65 H 0.00 0.62 0.05 -0.55 8.28 8.40 1zaeA14 THR 65 HA -0.00 0.03 0.15 -0.75 4.39 3.81 1zaeA14 THR 65 HB 0.00 0.01 0.17 -0.04 4.32 4.47 1zaeA14 THR 65 HG23 -0.00 -0.00 0.01 -0.04 1.22 1.18 1zaeA14 VAL 66 H 0.00 0.58 0.30 -0.55 8.24 8.57 1zaeA14 VAL 66 HA 0.00 0.07 0.68 -0.75 4.13 4.14 1zaeA14 VAL 66 HB 0.00 0.03 0.04 -0.04 2.12 2.16 1zaeA14 VAL 66 HG13 0.00 0.03 -0.00 -0.04 0.97 0.96 1zaeA14 VAL 66 HG23 0.00 -0.00 -0.02 -0.04 0.95 0.89 1zaeA14 ASN 67 H 0.01 0.10 0.04 -0.55 8.53 8.13 1zaeA14 ASN 67 HA 0.01 -0.02 0.35 -0.75 4.76 4.35 1zaeA14 ASN 67 HB2 0.01 -0.01 -0.03 -0.04 2.88 2.81 1zaeA14 ASN 67 HB3 0.01 0.04 0.08 -0.04 2.79 2.87 1zaeA14 ASN 67 HD21 0.01 0.06 -0.02 -0.04 7.03 7.03 1zaeA14 ASN 67 HD22 0.01 0.01 0.00 -0.04 7.74 7.72 1zaeA14 LEU 68 H 0.01 0.06 0.14 -0.55 8.37 8.04 1zaeA14 LEU 68 HA 0.01 -0.10 0.35 -0.75 4.35 3.86 1zaeA14 LEU 68 HB2 0.01 0.11 -0.30 -0.04 1.64 1.43 1zaeA14 LEU 68 HB3 0.01 0.01 0.12 -0.04 1.64 1.75 1zaeA14 LEU 68 HG 0.02 -0.03 -0.06 -0.04 1.64 1.53 1zaeA14 LEU 68 HD13 0.02 -0.01 -0.05 -0.04 0.93 0.85 1zaeA14 LEU 68 HD23 0.02 0.01 -0.05 -0.04 0.89 0.82 1zaeA14 SER 69 H 0.00 -0.00 0.06 -0.55 8.46 7.98 1zaeA14 SER 69 HA -0.00 0.24 0.67 -0.75 4.49 4.65 1zaeA14 SER 69 HB2 -0.01 0.22 0.05 -0.04 3.95 4.17 1zaeA14 SER 69 HB3 -0.01 -0.10 0.00 -0.04 3.93 3.78 1zaeA14 ALA 70 H -0.01 0.21 0.12 -0.55 8.40 8.17 1zaeA14 ALA 70 HA -0.01 0.12 0.23 -0.75 4.34 3.93 1zaeA14 ALA 70 HB3 -0.01 0.03 0.12 -0.04 1.41 1.51 1zaeA14 CYS 71 H -0.02 0.16 -0.05 -0.55 8.50 8.05 1zaeA14 CYS 71 HA -0.02 0.04 0.35 -0.75 4.58 4.20 1zaeA14 CYS 71 HB2 -0.03 -0.10 -0.41 -0.04 2.97 2.38 1zaeA14 CYS 71 HB3 -0.04 0.14 0.06 -0.04 2.97 3.09 1zaeA14 GLU 72 H -0.01 0.15 -0.18 -0.55 8.60 8.02 1zaeA14 GLU 72 HA 0.04 0.03 0.42 -0.75 4.29 4.03 1zaeA14 GLU 72 HB2 0.04 0.03 0.02 -0.04 2.09 2.14 1zaeA14 GLU 72 HB3 0.02 0.04 0.02 -0.04 1.99 2.02 1zaeA14 GLU 72 HG2 0.01 0.15 0.04 -0.04 2.34 2.50 1zaeA14 GLU 72 HG3 0.02 -0.01 0.05 -0.04 2.34 2.36 1zaeA14 VAL 73 H 0.01 0.58 -0.28 -0.55 8.24 8.00 1zaeA14 VAL 73 HA 0.03 -0.00 0.36 -0.75 4.13 3.76 1zaeA14 VAL 73 HB 0.00 0.10 -0.04 -0.04 2.12 2.14 1zaeA14 VAL 73 HG13 0.00 -0.01 -0.13 -0.04 0.97 0.80 1zaeA14 VAL 73 HG23 0.01 -0.02 -0.15 -0.04 0.95 0.75 1zaeA14 ALA 74 H -0.00 0.56 -0.15 -0.55 8.40 8.27 1zaeA14 ALA 74 HA -0.02 0.03 0.37 -0.75 4.34 3.97 1zaeA14 ALA 74 HB3 -0.02 0.02 0.12 -0.04 1.41 1.48 1zaeA14 VAL 75 H -0.01 0.44 -0.19 -0.55 8.24 7.94 1zaeA14 VAL 75 HA -0.17 0.08 0.64 -0.75 4.13 3.92 1zaeA14 VAL 75 HB 0.06 0.03 0.07 -0.04 2.12 2.24 1zaeA14 VAL 75 HG13 -0.33 -0.01 -0.02 -0.04 0.97 0.57 1zaeA14 VAL 75 HG23 -0.03 0.08 0.05 -0.04 0.95 1.00 1zaeA14 LEU 76 H 0.08 0.68 0.01 -0.55 8.37 8.59 1zaeA14 LEU 76 HA 0.33 -0.01 0.50 -0.75 4.35 4.41 1zaeA14 LEU 76 HB2 0.06 0.13 0.21 -0.04 1.64 2.00 1zaeA14 LEU 76 HB3 0.07 -0.02 -0.01 -0.04 1.64 1.64 1zaeA14 LEU 76 HG 0.07 -0.05 -0.09 -0.04 1.64 1.52 1zaeA14 LEU 76 HD13 0.06 -0.01 0.00 -0.04 0.93 0.94 1zaeA14 LEU 76 HD23 0.17 0.01 -0.00 -0.04 0.89 1.03 1zaeA14 ASP 77 H 0.00 0.44 -0.43 -0.55 8.40 7.87 1zaeA14 ASP 77 HA 0.01 -0.01 0.41 -0.75 4.63 4.29 1zaeA14 ASP 77 HB2 -0.00 0.00 0.08 -0.04 2.71 2.75 1zaeA14 ASP 77 HB3 -0.02 0.17 0.19 -0.04 2.70 3.00 1zaeA14 LEU 78 H -0.09 0.40 -0.04 -0.55 8.37 8.10 1zaeA14 LEU 78 HA -0.07 0.00 0.36 -0.75 4.35 3.89 1zaeA14 LEU 78 HB2 -0.33 0.10 0.19 -0.04 1.64 1.57 1zaeA14 LEU 78 HB3 -0.20 -0.01 0.02 -0.04 1.64 1.40 1zaeA14 LEU 78 HG -0.09 0.12 0.15 -0.04 1.64 1.77 1zaeA14 LEU 78 HD13 -0.12 -0.03 0.00 -0.04 0.93 0.74 1zaeA14 LEU 78 HD23 -0.06 -0.01 0.01 -0.04 0.89 0.79 1zaeA14 TYR 79 H -0.18 0.56 -0.28 -0.55 8.29 7.84 1zaeA14 TYR 79 HA 0.00 0.02 0.39 -0.75 4.56 4.22 1zaeA14 TYR 79 HB2 0.00 0.03 0.21 -0.04 3.06 3.26 1zaeA14 TYR 79 HB3 -0.00 0.27 0.05 -0.04 2.98 3.25 1zaeA14 TYR 79 HD2 0.01 -0.04 -0.11 -0.04 7.15 6.97 1zaeA14 TYR 79 HE2 0.02 -0.06 -0.14 -0.04 6.85 6.63 1zaeA14 GLU 80 H 0.11 0.67 0.03 -0.55 8.60 8.86 1zaeA14 GLU 80 HA 0.05 -0.06 0.20 -0.75 4.29 3.73 1zaeA14 GLU 80 HB2 0.03 0.06 0.15 -0.04 2.09 2.29 1zaeA14 GLU 80 HB3 0.02 -0.03 0.05 -0.04 1.99 1.99 1zaeA14 GLU 80 HG2 0.08 0.15 0.10 -0.04 2.34 2.63 1zaeA14 GLU 80 HG3 0.03 -0.03 0.02 -0.04 2.34 2.32 1zaeA14 GLN 81 H 0.02 0.62 -0.03 -0.55 8.47 8.53 1zaeA14 GLN 81 HA 0.01 0.01 0.46 -0.75 4.36 4.08 1zaeA14 GLN 81 HB2 -0.01 0.10 0.05 -0.04 2.15 2.25 1zaeA14 GLN 81 HB3 -0.01 -0.04 0.03 -0.04 2.02 1.96 1zaeA14 GLN 81 HG2 0.00 -0.05 0.03 -0.04 2.40 2.34 1zaeA14 GLN 81 HG3 -0.00 0.05 0.05 -0.04 2.39 2.44 1zaeA14 GLN 81 HE21 -0.01 -0.03 -0.04 -0.04 6.97 6.85 1zaeA14 GLN 81 HE22 -0.01 -0.03 -0.03 -0.04 7.69 7.59 1zaeA14 SER 82 H 0.01 0.47 -0.33 -0.55 8.46 8.06 1zaeA14 SER 82 HA 0.01 -0.02 0.51 -0.75 4.49 4.23 1zaeA14 SER 82 HB2 -0.01 0.01 0.15 -0.04 3.95 4.06 1zaeA14 SER 82 HB3 0.05 0.08 0.15 -0.04 3.93 4.17 1zaeA14 ASN 83 H 0.03 0.30 -0.73 -0.55 8.53 7.58 1zaeA14 ASN 83 HA 0.02 0.05 0.32 -0.75 4.76 4.39 1zaeA14 ASN 83 HB2 0.01 0.02 -0.06 -0.04 2.88 2.81 1zaeA14 ASN 83 HB3 0.01 0.12 0.25 -0.04 2.79 3.13 1zaeA14 ASN 83 HD21 0.00 0.07 0.05 -0.04 7.03 7.11 1zaeA14 ASN 83 HD22 -0.00 -0.07 0.03 -0.04 7.74 7.65 1zaeA14 ILE 84 H 0.06 0.59 -0.10 -0.55 8.25 8.26 1zaeA14 ILE 84 HA 0.02 0.12 0.69 -0.75 4.18 4.25 1zaeA14 ILE 84 HB 0.22 -0.03 0.09 -0.04 1.89 2.13 1zaeA14 ILE 84 HG12 0.05 0.14 -0.32 -0.04 1.49 1.32 1zaeA14 ILE 84 HG13 0.07 0.08 -0.50 -0.04 1.21 0.82 1zaeA14 ILE 84 HG23 0.05 -0.02 -0.11 -0.04 0.93 0.81 1zaeA14 ILE 84 HD13 0.10 -0.02 -0.07 -0.04 0.88 0.84 1zaeA14 ARG 85 H -0.02 0.19 -0.09 -0.55 8.46 7.98 1zaeA14 ARG 85 HA -0.02 -0.03 0.07 -0.75 4.34 3.60 1zaeA14 ARG 85 HB2 -0.06 0.03 0.06 -0.04 1.90 1.90 1zaeA14 ARG 85 HB3 -0.08 -0.01 -0.14 -0.04 1.80 1.52 1zaeA14 ARG 85 HG2 -0.02 0.01 -0.05 -0.04 1.67 1.56 1zaeA14 ARG 85 HG3 -0.04 0.01 -0.03 -0.04 1.67 1.57 1zaeA14 ARG 85 HD2 -0.03 -0.04 -0.00 -0.04 3.22 3.10 1zaeA14 ARG 85 HD3 -0.03 -0.00 -0.03 -0.04 3.22 3.12 1zaeA14 ILE 86 H -0.05 0.08 0.13 -0.55 8.25 7.86 1zaeA14 ILE 86 HA -0.17 0.19 0.80 -0.75 4.18 4.24 1zaeA14 ILE 86 HB -0.05 -0.06 0.12 -0.04 1.89 1.87 1zaeA14 ILE 86 HG12 -0.11 0.08 0.03 -0.04 1.49 1.45 1zaeA14 ILE 86 HG13 -0.12 -0.08 -0.00 -0.04 1.21 0.97 1zaeA14 ILE 86 HG23 -0.07 -0.02 -0.13 -0.04 0.93 0.67 1zaeA14 ILE 86 HD13 -0.74 0.03 -0.10 -0.04 0.88 0.02 1zaeA14 PRO 87 HA -0.17 0.14 0.71 -0.51 4.44 4.61 1zaeA14 PRO 87 HB2 -0.48 -0.11 0.03 -0.04 2.28 1.68 1zaeA14 PRO 87 HB3 -0.37 0.13 0.10 -0.04 2.02 1.83 1zaeA14 PRO 87 HG2 -0.66 -0.05 0.08 -0.04 2.03 1.36 1zaeA14 PRO 87 HG3 -0.53 0.15 0.06 -0.04 2.03 1.67 1zaeA14 PRO 87 HD2 -0.20 0.02 0.25 -0.04 3.68 3.71 1zaeA14 PRO 87 HD3 -0.22 0.43 0.16 -0.04 3.65 3.98 1zaeA14 SER 88 H -0.10 0.24 0.15 -0.55 8.46 8.20 1zaeA14 SER 88 HA -0.01 0.06 0.32 -0.75 4.49 4.11 1zaeA14 SER 88 HB2 0.00 0.02 0.08 -0.04 3.95 4.01 1zaeA14 SER 88 HB3 -0.02 0.09 0.13 -0.04 3.93 4.09 1zaeA14 ASP 89 H -0.05 0.12 -0.31 -0.55 8.40 7.62 1zaeA14 ASP 89 HA 0.20 0.07 0.37 -0.75 4.63 4.50 1zaeA14 ASP 89 HB2 0.20 0.05 -0.03 -0.04 2.71 2.88 1zaeA14 ASP 89 HB3 0.76 0.06 0.02 -0.04 2.70 3.50 1zaeA14 ILE 90 H 0.07 0.55 -0.25 -0.55 8.25 8.07 1zaeA14 ILE 90 HA 0.26 0.06 0.64 -0.75 4.18 4.39 1zaeA14 ILE 90 HB 0.02 0.16 0.08 -0.04 1.89 2.11 1zaeA14 ILE 90 HG12 0.11 -0.03 0.03 -0.04 1.49 1.56 1zaeA14 ILE 90 HG13 -0.02 0.05 0.04 -0.04 1.21 1.24 1zaeA14 ILE 90 HG23 0.07 -0.02 -0.12 -0.04 0.93 0.83 1zaeA14 ILE 90 HD13 0.22 0.01 -0.12 -0.04 0.88 0.95 1zaeA14 ILE 91 H 0.06 0.26 -0.25 -0.55 8.25 7.78 1zaeA14 ILE 91 HA 0.06 -0.03 0.35 -0.75 4.18 3.81 1zaeA14 ILE 91 HB 0.03 0.11 0.16 -0.04 1.89 2.15 1zaeA14 ILE 91 HG12 0.03 -0.03 -0.07 -0.04 1.49 1.38 1zaeA14 ILE 91 HG13 0.01 0.05 -0.09 -0.04 1.21 1.15 1zaeA14 ILE 91 HG23 0.03 -0.01 -0.04 -0.04 0.93 0.87 1zaeA14 ILE 91 HD13 0.00 0.01 -0.08 -0.04 0.88 0.78 1zaeA14 GLU 92 H 0.08 0.61 -0.02 -0.55 8.60 8.73 1zaeA14 GLU 92 HA 0.06 0.02 0.39 -0.75 4.29 4.00 1zaeA14 GLU 92 HB2 0.08 -0.02 0.05 -0.04 2.09 2.16 1zaeA14 GLU 92 HB3 0.13 0.15 0.10 -0.04 1.99 2.34 1zaeA14 GLU 92 HG2 0.08 0.03 -0.24 -0.04 2.34 2.17 1zaeA14 GLU 92 HG3 0.06 -0.01 -0.02 -0.04 2.34 2.33 1zaeA14 ASP 93 H 0.14 0.27 -0.38 -0.55 8.40 7.89 1zaeA14 ASP 93 HA 0.09 0.06 0.38 -0.75 4.63 4.42 1zaeA14 ASP 93 HB2 0.17 0.05 0.13 -0.04 2.71 3.01 1zaeA14 ASP 93 HB3 0.23 0.08 0.23 -0.04 2.70 3.19 1zaeA14 LEU 94 H 0.15 0.65 0.10 -0.55 8.37 8.72 1zaeA14 LEU 94 HA -0.04 -0.03 0.18 -0.75 4.35 3.71 1zaeA14 LEU 94 HB2 0.15 0.17 0.13 -0.04 1.64 2.05 1zaeA14 LEU 94 HB3 0.07 -0.03 0.09 -0.04 1.64 1.72 1zaeA14 LEU 94 HG 0.09 -0.01 -0.02 -0.04 1.64 1.66 1zaeA14 LEU 94 HD13 -0.03 -0.04 -0.10 -0.04 0.93 0.72 1zaeA14 LEU 94 HD23 0.11 0.00 -0.01 -0.04 0.89 0.96 1zaeA14 VAL 95 H 0.04 0.56 -0.08 -0.55 8.24 8.21 1zaeA14 VAL 95 HA -0.00 -0.08 0.44 -0.75 4.13 3.73 1zaeA14 VAL 95 HB 0.02 0.20 0.09 -0.04 2.12 2.39 1zaeA14 VAL 95 HG13 0.01 -0.00 -0.16 -0.04 0.97 0.77 1zaeA14 VAL 95 HG23 0.02 -0.07 0.08 -0.04 0.95 0.95 1zaeA14 ASN 96 H 0.02 0.36 -0.17 -0.55 8.53 8.20 1zaeA14 ASN 96 HA 0.00 0.06 0.49 -0.75 4.76 4.56 1zaeA14 ASN 96 HB2 0.01 -0.05 0.11 -0.04 2.88 2.91 1zaeA14 ASN 96 HB3 0.02 0.03 0.17 -0.04 2.79 2.97 1zaeA14 ASN 96 HD21 0.04 0.51 0.32 -0.04 7.03 7.86 1zaeA14 ASN 96 HD22 0.04 -0.16 0.08 -0.04 7.74 7.66 1zaeA14 GLN 97 H -0.02 0.60 -0.01 -0.55 8.47 8.49 1zaeA14 GLN 97 HA -0.04 0.00 0.37 -0.75 4.36 3.94 1zaeA14 GLN 97 HB2 -0.24 0.03 -0.01 -0.04 2.15 1.89 1zaeA14 GLN 97 HB3 -0.30 -0.07 -0.06 -0.04 2.02 1.55 1zaeA14 GLN 97 HG2 0.01 0.15 0.00 -0.04 2.40 2.53 1zaeA14 GLN 97 HG3 -0.02 -0.12 -0.16 -0.04 2.39 2.05 1zaeA14 GLN 97 HE21 0.14 -0.04 -0.02 -0.04 6.97 7.02 1zaeA14 GLN 97 HE22 0.09 -0.01 -0.02 -0.04 7.69 7.72 1zaeA14 ARG 98 H -0.06 0.40 -0.36 -0.55 8.46 7.89 1zaeA14 ARG 98 HA -0.05 -0.04 0.34 -0.75 4.34 3.84 1zaeA14 ARG 98 HB2 -0.01 0.15 0.01 -0.04 1.90 2.01 1zaeA14 ARG 98 HB3 -0.00 0.10 -0.22 -0.04 1.80 1.64 1zaeA14 ARG 98 HG2 0.01 -0.07 0.12 -0.04 1.67 1.68 1zaeA14 ARG 98 HG3 0.03 0.04 0.17 -0.04 1.67 1.87 1zaeA14 ARG 98 HD2 -0.02 -0.06 0.06 -0.04 3.22 3.16 1zaeA14 ARG 98 HD3 -0.06 0.15 -0.27 -0.04 3.22 2.99 1zaeA14 LEU 99 H -0.12 0.06 -0.00 -0.55 8.37 7.76 1zaeA14 LEU 99 HA -0.13 0.19 0.74 -0.75 4.35 4.39 1zaeA14 LEU 99 HB2 -0.11 -0.05 -0.07 -0.04 1.64 1.37 1zaeA14 LEU 99 HB3 -0.09 -0.18 0.05 -0.04 1.64 1.38 1zaeA14 LEU 99 HG -0.28 0.04 -0.15 -0.04 1.64 1.20 1zaeA14 LEU 99 HD13 -0.21 -0.01 -0.12 -0.04 0.93 0.54 1zaeA14 LEU 99 HD23 -0.00 0.05 -0.08 -0.04 0.89 0.82 1zaeA14 GLN 100 H -0.50 -0.01 0.18 -0.55 8.47 7.59 1zaeA14 GLN 100 HA -0.21 0.18 0.77 -0.75 4.36 4.35 1zaeA14 GLN 100 HB2 -0.73 0.18 -0.08 -0.04 2.15 1.48 1zaeA14 GLN 100 HB3 -0.68 -0.04 0.08 -0.04 2.02 1.34 1zaeA14 GLN 100 HG2 -0.10 -0.07 -0.14 -0.04 2.40 2.04 1zaeA14 GLN 100 HG3 -0.10 -0.00 0.01 -0.04 2.39 2.25 1zaeA14 GLN 100 HE21 -0.00 -0.05 -0.06 -0.04 6.97 6.82 1zaeA14 GLN 100 HE22 0.05 0.05 -0.06 -0.04 7.69 7.69 1zaeA14 SER 101 H -0.17 0.03 0.20 -0.55 8.46 7.98 1zaeA14 SER 101 HA -0.04 0.24 0.90 -0.75 4.49 4.84 1zaeA14 SER 101 HB2 -0.01 0.18 0.13 -0.04 3.95 4.21 1zaeA14 SER 101 HB3 -0.01 -0.07 0.16 -0.04 3.93 3.98 1zaeA14 GLU 102 H -0.02 0.27 0.16 -0.55 8.60 8.46 1zaeA14 GLU 102 HA -0.01 0.11 0.37 -0.75 4.29 4.00 1zaeA14 GLU 102 HB2 -0.02 0.04 0.08 -0.04 2.09 2.15 1zaeA14 GLU 102 HB3 -0.02 0.09 0.06 -0.04 1.99 2.07 1zaeA14 GLU 102 HG2 -0.02 0.09 0.05 -0.04 2.34 2.42 1zaeA14 GLU 102 HG3 -0.02 -0.03 0.11 -0.04 2.34 2.36 1zaeA14 GLN 103 H -0.00 0.03 -0.31 -0.55 8.47 7.64 1zaeA14 GLN 103 HA 0.02 0.15 0.48 -0.75 4.36 4.26 1zaeA14 GLN 103 HB2 0.02 -0.06 0.07 -0.04 2.15 2.13 1zaeA14 GLN 103 HB3 0.03 0.09 -0.01 -0.04 2.02 2.08 1zaeA14 GLN 103 HG2 0.00 -0.08 0.03 -0.04 2.40 2.32 1zaeA14 GLN 103 HG3 0.01 0.08 0.02 -0.04 2.39 2.45 1zaeA14 GLN 103 HE21 0.02 0.00 0.01 -0.04 6.97 6.96 1zaeA14 GLN 103 HE22 0.01 0.05 -0.01 -0.04 7.69 7.71 1zaeA14 GLU 104 H 0.01 0.07 -0.23 -0.55 8.60 7.90 1zaeA14 GLU 104 HA 0.07 0.11 0.42 -0.75 4.29 4.13 1zaeA14 GLU 104 HB2 -0.03 -0.02 0.19 -0.04 2.09 2.18 1zaeA14 GLU 104 HB3 0.03 0.08 0.06 -0.04 1.99 2.12 1zaeA14 GLU 104 HG2 0.08 0.12 0.06 -0.04 2.34 2.56 1zaeA14 GLU 104 HG3 0.04 -0.07 0.10 -0.04 2.34 2.37 1zaeA14 VAL 105 H 0.01 0.52 -0.16 -0.55 8.24 8.06 1zaeA14 VAL 105 HA 0.07 0.04 0.36 -0.75 4.13 3.85 1zaeA14 VAL 105 HB 0.07 0.00 -0.02 -0.04 2.12 2.13 1zaeA14 VAL 105 HG13 -0.02 0.01 -0.27 -0.04 0.97 0.64 1zaeA14 VAL 105 HG23 0.05 0.03 -0.14 -0.04 0.95 0.84 1zaeA14 LEU 106 H 0.07 0.51 -0.25 -0.55 8.37 8.15 1zaeA14 LEU 106 HA 0.23 0.01 0.36 -0.75 4.35 4.20 1zaeA14 LEU 106 HB2 0.07 -0.00 0.07 -0.04 1.64 1.73 1zaeA14 LEU 106 HB3 0.02 0.02 0.12 -0.04 1.64 1.75 1zaeA14 LEU 106 HG 0.04 0.08 0.22 -0.04 1.64 1.94 1zaeA14 LEU 106 HD13 0.05 -0.01 -0.14 -0.04 0.93 0.79 1zaeA14 LEU 106 HD23 -0.01 -0.02 -0.07 -0.04 0.89 0.75 1zaeA14 ASN 107 H 0.09 0.56 -0.16 -0.55 8.53 8.47 1zaeA14 ASN 107 HA 0.08 0.03 0.40 -0.75 4.76 4.52 1zaeA14 ASN 107 HB2 0.11 0.02 0.20 -0.04 2.88 3.17 1zaeA14 ASN 107 HB3 0.08 -0.02 0.01 -0.04 2.79 2.82 1zaeA14 ASN 107 HD21 0.07 -0.07 -0.07 -0.04 7.03 6.91 1zaeA14 ASN 107 HD22 0.05 -0.08 -0.11 -0.04 7.74 7.55 1zaeA14 TYR 108 H 0.22 0.64 -0.01 -0.55 8.29 8.59 1zaeA14 TYR 108 HA 0.05 0.02 0.42 -0.75 4.56 4.29 1zaeA14 TYR 108 HB2 0.05 0.01 0.12 -0.04 3.06 3.20 1zaeA14 TYR 108 HB3 0.05 0.02 0.14 -0.04 2.98 3.15 1zaeA14 TYR 108 HD2 0.05 0.02 -0.17 -0.04 7.15 7.00 1zaeA14 TYR 108 HE2 0.04 -0.00 -0.04 -0.04 6.85 6.80 1zaeA14 ILE 109 H 0.26 0.69 -0.02 -0.55 8.25 8.63 1zaeA14 ILE 109 HA 0.16 -0.05 0.43 -0.75 4.18 3.97 1zaeA14 ILE 109 HB 0.22 0.11 0.12 -0.04 1.89 2.30 1zaeA14 ILE 109 HG12 0.12 -0.07 0.01 -0.04 1.49 1.51 1zaeA14 ILE 109 HG13 0.20 0.02 0.10 -0.04 1.21 1.49 1zaeA14 ILE 109 HG23 -0.22 -0.01 -0.15 -0.04 0.93 0.51 1zaeA14 ILE 109 HD13 0.26 -0.03 -0.15 -0.04 0.88 0.91 1zaeA14 GLU 110 H 0.13 0.64 -0.13 -0.55 8.60 8.70 1zaeA14 GLU 110 HA 0.03 -0.01 0.37 -0.75 4.29 3.93 1zaeA14 GLU 110 HB2 0.10 0.19 0.18 -0.04 2.09 2.51 1zaeA14 GLU 110 HB3 0.07 -0.04 0.07 -0.04 1.99 2.05 1zaeA14 GLU 110 HG2 0.12 -0.01 0.00 -0.04 2.34 2.41 1zaeA14 GLU 110 HG3 0.23 -0.07 0.00 -0.04 2.34 2.46 1zaeA14 THR 111 H 0.02 0.55 -0.20 -0.55 8.28 8.11 1zaeA14 THR 111 HA -0.01 0.03 0.60 -0.75 4.39 4.25 1zaeA14 THR 111 HB -0.18 0.09 0.25 -0.04 4.32 4.44 1zaeA14 THR 111 HG23 -0.09 -0.03 -0.02 -0.04 1.22 1.05 1zaeA14 GLN 112 H -0.11 0.80 0.14 -0.55 8.47 8.75 1zaeA14 GLN 112 HA 0.10 -0.02 0.42 -0.75 4.36 4.10 1zaeA14 GLN 112 HB2 0.06 0.08 0.20 -0.04 2.15 2.45 1zaeA14 GLN 112 HB3 0.21 -0.06 0.12 -0.04 2.02 2.25 1zaeA14 GLN 112 HG2 -0.74 0.14 0.10 -0.04 2.40 1.86 1zaeA14 GLN 112 HG3 -0.20 -0.05 0.03 -0.04 2.39 2.13 1zaeA14 GLN 112 HE21 0.02 -0.02 0.03 -0.04 6.97 6.96 1zaeA14 GLN 112 HE22 -0.20 0.01 0.02 -0.04 7.69 7.48 1zaeA14 ARG 113 H 0.03 0.78 -0.11 -0.55 8.46 8.60 1zaeA14 ARG 113 HA 0.08 -0.04 0.58 -0.75 4.34 4.22 1zaeA14 ARG 113 HB2 -0.01 0.10 0.08 -0.04 1.90 2.03 1zaeA14 ARG 113 HB3 -0.02 -0.01 0.01 -0.04 1.80 1.73 1zaeA14 ARG 113 HG2 -0.06 -0.06 0.04 -0.04 1.67 1.54 1zaeA14 ARG 113 HG3 -0.05 0.09 0.00 -0.04 1.67 1.67 1zaeA14 ARG 113 HD2 -0.41 -0.06 -0.09 -0.04 3.22 2.61 1zaeA14 ARG 113 HD3 -0.17 -0.01 -0.14 -0.04 3.22 2.86 1zaeA14 THR 114 H 0.02 0.37 -0.39 -0.55 8.28 7.72 1zaeA14 THR 114 HA 0.02 0.02 0.77 -0.75 4.39 4.44 1zaeA14 THR 114 HB 0.01 0.11 0.29 -0.04 4.32 4.70 1zaeA14 THR 114 HG23 0.01 -0.03 0.02 -0.04 1.22 1.18 1zaeA14 TYR 115 H 0.08 0.49 0.03 -0.55 8.29 8.34 1zaeA14 TYR 115 HA -0.10 0.01 0.59 -0.75 4.56 4.30 1zaeA14 TYR 115 HB2 -0.18 -0.03 0.12 -0.04 3.06 2.93 1zaeA14 TYR 115 HB3 -0.16 0.02 0.25 -0.04 2.98 3.05 1zaeA14 TYR 115 HD2 -0.30 -0.06 0.00 -0.04 7.15 6.75 1zaeA14 TYR 115 HE2 -0.64 -0.01 -0.04 -0.04 6.85 6.12 1zaeA14 TRP 116 H -0.53 0.74 0.06 -0.55 7.97 7.68 1zaeA14 TRP 116 HA -0.61 -0.04 0.25 -0.75 4.62 3.46 1zaeA14 TRP 116 HB2 -0.37 0.07 0.24 -0.04 3.23 3.13 1zaeA14 TRP 116 HB3 -0.27 0.02 0.03 -0.04 3.23 2.97 1zaeA14 TRP 116 HD1 -0.30 0.02 -0.08 -0.04 7.22 6.81 1zaeA14 TRP 116 HE1 -0.04 -0.09 -0.21 -0.04 10.20 9.82 1zaeA14 TRP 116 HE3 -0.21 0.01 0.07 -0.04 7.59 7.42 1zaeA14 TRP 116 HZ2 0.04 -0.04 -0.02 -0.04 7.44 7.38 1zaeA14 TRP 116 HZ3 -0.05 0.05 -0.05 -0.04 7.13 7.04 1zaeA14 TRP 116 HH2 0.01 0.01 -0.02 -0.04 7.19 7.15 1zaeA14 LYS 117 H 0.05 0.59 -0.29 -0.55 8.42 8.22 1zaeA14 LYS 117 HA 0.05 0.00 0.48 -0.75 4.32 4.10 1zaeA14 LYS 117 HB2 0.02 0.04 0.15 -0.04 1.87 2.04 1zaeA14 LYS 117 HB3 0.02 0.09 0.24 -0.04 1.79 2.10 1zaeA14 LYS 117 HG2 0.02 -0.00 -0.16 -0.04 1.46 1.28 1zaeA14 LYS 117 HG3 0.02 -0.03 0.01 -0.04 1.46 1.41 1zaeA14 LYS 117 HD2 0.01 -0.04 -0.02 -0.04 1.69 1.61 1zaeA14 LYS 117 HD3 0.01 -0.01 -0.00 -0.04 1.68 1.64 1zaeA14 LYS 117 HE2 0.02 0.01 0.04 -0.04 2.99 3.02 1zaeA14 LYS 117 HE3 0.01 -0.04 -0.00 -0.04 2.99 2.92 1zaeA14 LEU 118 H 0.03 0.60 -0.06 -0.55 8.37 8.40 1zaeA14 LEU 118 HA 0.02 0.05 0.48 -0.75 4.35 4.15 1zaeA14 LEU 118 HB2 0.03 0.07 0.20 -0.04 1.64 1.90 1zaeA14 LEU 118 HB3 0.02 -0.07 0.05 -0.04 1.64 1.60 1zaeA14 LEU 118 HG 0.02 0.10 0.07 -0.04 1.64 1.79 1zaeA14 LEU 118 HD13 0.01 -0.02 -0.02 -0.04 0.93 0.86 1zaeA14 LEU 118 HD23 0.01 -0.01 -0.02 -0.04 0.89 0.83 1zaeA14 GLU 119 H 0.02 0.77 0.03 -0.55 8.60 8.87 1zaeA14 GLU 119 HA 0.02 -0.01 0.51 -0.75 4.29 4.05 1zaeA14 GLU 119 HB2 -0.01 -0.06 0.04 -0.04 2.09 2.02 1zaeA14 GLU 119 HB3 -0.10 0.09 0.07 -0.04 1.99 2.01 1zaeA14 GLU 119 HG2 -0.52 -0.07 -0.04 -0.04 2.34 1.67 1zaeA14 GLU 119 HG3 0.20 0.06 -0.16 -0.04 2.34 2.40 1zaeA14 ASN 120 H 0.13 0.60 -0.26 -0.55 8.53 8.45 1zaeA14 ASN 120 HA 0.10 -0.01 0.48 -0.75 4.76 4.57 1zaeA14 ASN 120 HB2 0.07 0.16 0.16 -0.04 2.88 3.23 1zaeA14 ASN 120 HB3 0.04 -0.09 0.16 -0.04 2.79 2.86 1zaeA14 ASN 120 HD21 -0.12 -0.12 -0.02 -0.04 7.03 6.73 1zaeA14 ASN 120 HD22 -0.02 -0.01 -0.01 -0.04 7.74 7.66 1zaeA14 GLN 121 H 0.04 0.25 -0.85 -0.55 8.47 7.37 1zaeA14 GLN 121 HA 0.02 0.05 0.71 -0.75 4.36 4.38 1zaeA14 GLN 121 HB2 0.02 0.11 0.10 -0.04 2.15 2.34 1zaeA14 GLN 121 HB3 0.02 0.06 0.13 -0.04 2.02 2.19 1zaeA14 GLN 121 HG2 0.01 -0.07 0.08 -0.04 2.40 2.38 1zaeA14 GLN 121 HG3 0.01 -0.01 0.09 -0.04 2.39 2.44 1zaeA14 GLN 121 HE21 0.01 -0.01 0.01 -0.04 6.97 6.94 1zaeA14 GLN 121 HE22 0.01 -0.05 -0.01 -0.04 7.69 7.61 1zaeA14 LYS 122 H 0.03 0.43 -0.05 -0.55 8.42 8.27 1zaeA14 LYS 122 HA 0.01 -0.07 0.49 -0.75 4.32 4.00 1zaeA14 LYS 122 HB2 0.01 -0.02 0.22 -0.04 1.87 2.04 1zaeA14 LYS 122 HB3 0.01 0.09 0.20 -0.04 1.79 2.05 1zaeA14 LYS 122 HG2 -0.01 0.09 -0.08 -0.04 1.46 1.42 1zaeA14 LYS 122 HG3 0.00 -0.07 0.06 -0.04 1.46 1.42 1zaeA14 LYS 122 HD2 -0.00 0.02 0.02 -0.04 1.69 1.68 1zaeA14 LYS 122 HD3 -0.01 -0.04 0.00 -0.04 1.68 1.59 1zaeA14 LYS 122 HE2 -0.01 -0.03 0.01 -0.04 2.99 2.92 1zaeA14 LYS 122 HE3 -0.01 0.02 0.03 -0.04 2.99 2.99 1zaeA14 LYS 123 H 0.00 0.06 0.19 -0.55 8.42 8.12 1zaeA14 LYS 123 HA -0.01 0.08 0.30 -0.75 4.32 3.94 1zaeA14 LYS 123 HB2 0.02 -0.04 -0.12 -0.04 1.87 1.69 1zaeA14 LYS 123 HB3 0.02 0.07 0.08 -0.04 1.79 1.92 1zaeA14 LYS 123 HG2 0.06 0.01 0.02 -0.04 1.46 1.50 1zaeA14 LYS 123 HG3 0.03 0.01 0.12 -0.04 1.46 1.58 1zaeA14 LYS 123 HD2 0.02 -0.10 -0.19 -0.04 1.69 1.38 1zaeA14 LYS 123 HD3 0.16 0.00 -0.01 -0.04 1.68 1.79 1zaeA14 LYS 123 HE2 0.06 0.01 0.04 -0.04 2.99 3.06 1zaeA14 LYS 123 HE3 -0.00 -0.01 0.09 -0.04 2.99 3.03 1zaeA14 LEU 124 H -0.05 0.21 0.12 -0.55 8.37 8.10 1zaeA14 LEU 124 HA -0.34 0.15 0.77 -0.75 4.35 4.18 1zaeA14 LEU 124 HB2 -0.09 0.11 0.11 -0.04 1.64 1.72 1zaeA14 LEU 124 HB3 -0.08 -0.03 0.19 -0.04 1.64 1.69 1zaeA14 LEU 124 HG -0.20 0.06 0.06 -0.04 1.64 1.52 1zaeA14 LEU 124 HD13 -0.06 0.01 0.02 -0.04 0.93 0.85 1zaeA14 LEU 124 HD23 -0.30 -0.05 -0.12 -0.04 0.89 0.38 1zaeA14 TYR 125 H -0.72 0.24 -0.09 -0.55 8.29 7.18 1zaeA14 TYR 125 HA 0.01 0.10 0.21 -0.75 4.56 4.13 1zaeA14 TYR 125 HB2 0.00 -0.00 0.16 -0.04 3.06 3.18 1zaeA14 TYR 125 HB3 0.01 0.04 0.04 -0.04 2.98 3.02 1zaeA14 TYR 125 HD2 0.01 -0.02 -0.27 -0.04 7.15 6.83 1zaeA14 TYR 125 HE2 0.01 0.01 -0.07 -0.04 6.85 6.75 1zaeA14 ARG 126 H 0.01 0.40 -0.72 -0.55 8.46 7.60 1zaeA14 ARG 126 HA 0.04 0.04 0.24 -0.75 4.34 3.91 1zaeA14 ARG 126 HB2 0.07 0.09 -0.22 -0.04 1.90 1.80 1zaeA14 ARG 126 HB3 0.06 -0.03 -0.14 -0.04 1.80 1.65 1zaeA14 ARG 126 HG2 0.03 0.01 -0.05 -0.04 1.67 1.61 1zaeA14 ARG 126 HG3 0.03 -0.01 -0.08 -0.04 1.67 1.56 1zaeA14 ARG 126 HD2 0.03 0.09 0.02 -0.04 3.22 3.31 1zaeA14 ARG 126 HD3 0.02 -0.01 0.00 -0.04 3.22 3.19 1zaeA14 GLY 127 H 0.14 0.56 0.29 -0.55 8.43 8.88 1zaeA14 GLY 127 HA2 0.05 0.04 0.39 -0.51 4.01 3.99 1zaeA14 GLY 127 HA3 0.12 0.05 0.50 -0.51 4.01 4.17 1zaeA14 SER 128 H 0.07 0.53 0.14 -0.55 8.46 8.65 1zaeA14 SER 128 HA 0.03 0.08 0.41 -0.75 4.49 4.26 1zaeA14 SER 128 HB2 0.03 0.06 0.19 -0.04 3.95 4.19 1zaeA14 SER 128 HB3 0.02 -0.02 0.12 -0.04 3.93 4.02 1zaeA14 LEU 129 H 0.03 0.61 -0.15 -0.55 8.37 8.31 1zaeA14 LEU 129 HA 0.02 0.07 0.44 -0.75 4.35 4.13 1zaeA14 LEU 129 HB2 0.03 -0.02 0.00 -0.04 1.64 1.61 1zaeA14 LEU 129 HB3 0.02 0.03 0.17 -0.04 1.64 1.82 1zaeA14 LEU 129 HG 0.01 -0.02 0.01 -0.04 1.64 1.60 1zaeA14 LEU 129 HD13 0.02 0.01 -0.05 -0.04 0.93 0.86 1zaeA14 LEU 129 HD23 0.02 -0.00 0.02 -0.04 0.89 0.88 1zaeA14 LYS 130 H 0.01 0.47 0.09 -0.55 8.42 8.44 1zaeA14 LYS 130 HA 0.01 0.09 0.15 -0.75 4.32 3.82 1zaeA14 LYS 130 HB2 0.01 0.04 0.01 -0.04 1.87 1.89 1zaeA14 LYS 130 HB3 0.01 0.01 0.09 -0.04 1.79 1.86 1zaeA14 LYS 130 HG2 0.01 -0.00 0.03 -0.04 1.46 1.45 1zaeA14 LYS 130 HG3 0.01 -0.00 0.01 -0.04 1.46 1.44 1zaeA14 LYS 130 HD2 0.01 0.00 0.01 -0.04 1.69 1.67 1zaeA14 LYS 130 HD3 0.01 0.00 0.02 -0.04 1.68 1.67 1zaeA14 LYS 130 HE2 0.00 -0.00 0.01 -0.04 2.99 2.96 1zaeA14 LYS 130 HE3 0.01 -0.00 0.00 -0.04 2.99 2.95