============================================================================= 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 -3.847 4.635 10.475 -99.200 -91.000 TYR 19 0.840 -6.665 -1.660 1.878 -99.200 -91.000 TYR 48 0.840 -1.592 -3.666 -8.371 -99.200 -91.000 TYR 55 0.840 7.689 -4.330 -3.032 -99.200 -91.000 TRP 56 1.040 5.018 -1.487 0.059 -99.200 -91.000 TRP6 56 1.020 7.211 -0.536 0.225 -99.200 -91.000 TYR 65 0.840 24.656 -5.366 5.711 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1zaeA10 HIS 61 HA -0.00 -0.05 0.11 -0.75 4.63 3.93 1zaeA10 HIS 61 HB2 -0.01 -0.03 0.08 -0.04 3.26 3.26 1zaeA10 HIS 61 HB3 -0.00 0.02 0.04 -0.04 3.20 3.21 1zaeA10 HIS 61 HD2 -0.01 -0.01 0.03 -0.04 6.97 6.92 1zaeA10 HIS 61 HE1 0.02 0.00 -0.65 -0.04 7.75 7.07 1zaeA10 MET 62 H 0.04 0.22 -0.01 -0.55 8.47 8.17 1zaeA10 MET 62 HA -0.10 0.15 0.76 -0.75 4.52 4.58 1zaeA10 MET 62 HB2 0.02 0.04 0.09 -0.04 2.15 2.26 1zaeA10 MET 62 HB3 -0.02 -0.06 0.11 -0.04 2.03 2.02 1zaeA10 MET 62 HG2 -0.12 0.14 -0.34 -0.04 2.63 2.27 1zaeA10 MET 62 HG3 0.01 0.04 -0.08 -0.04 2.56 2.49 1zaeA10 MET 62 HE3 -0.11 0.01 -0.04 -0.04 2.10 1.92 1zaeA10 ASP 63 H -0.04 0.24 -0.13 -0.55 8.40 7.92 1zaeA10 ASP 63 HA -0.01 0.10 0.46 -0.75 4.63 4.42 1zaeA10 ASP 63 HB2 -0.02 0.00 0.16 -0.04 2.71 2.81 1zaeA10 ASP 63 HB3 -0.01 0.02 0.06 -0.04 2.70 2.72 1zaeA10 LYS 64 H -0.02 0.65 -0.03 -0.55 8.42 8.47 1zaeA10 LYS 64 HA -0.02 0.14 0.72 -0.75 4.32 4.40 1zaeA10 LYS 64 HB2 -0.04 -0.02 -0.26 -0.04 1.87 1.51 1zaeA10 LYS 64 HB3 -0.02 0.05 -0.09 -0.04 1.79 1.68 1zaeA10 LYS 64 HG2 -0.04 -0.05 0.01 -0.04 1.46 1.33 1zaeA10 LYS 64 HG3 -0.03 -0.08 0.11 -0.04 1.46 1.43 1zaeA10 LYS 64 HD2 -0.05 -0.08 0.05 -0.04 1.69 1.57 1zaeA10 LYS 64 HD3 -0.04 0.21 0.15 -0.04 1.68 1.97 1zaeA10 LYS 64 HE2 -0.06 -0.09 -0.46 -0.04 2.99 2.33 1zaeA10 LYS 64 HE3 -0.09 -0.11 -0.04 -0.04 2.99 2.71 1zaeA10 THR 65 H -0.01 0.13 0.10 -0.55 8.28 7.95 1zaeA10 THR 65 HA -0.00 0.06 0.44 -0.75 4.39 4.14 1zaeA10 THR 65 HB -0.00 0.03 0.00 -0.04 4.32 4.31 1zaeA10 THR 65 HG23 -0.00 0.02 0.03 -0.04 1.22 1.22 1zaeA10 VAL 66 H 0.00 0.24 0.23 -0.55 8.24 8.16 1zaeA10 VAL 66 HA 0.01 0.09 0.27 -0.75 4.13 3.74 1zaeA10 VAL 66 HB 0.00 0.11 0.16 -0.04 2.12 2.36 1zaeA10 VAL 66 HG13 0.00 -0.01 0.11 -0.04 0.97 1.04 1zaeA10 VAL 66 HG23 0.01 -0.00 0.09 -0.04 0.95 1.01 1zaeA10 ASN 67 H 0.00 0.70 -0.05 -0.55 8.53 8.64 1zaeA10 ASN 67 HA 0.00 0.09 0.53 -0.75 4.76 4.64 1zaeA10 ASN 67 HB2 0.00 -0.04 -0.01 -0.04 2.88 2.80 1zaeA10 ASN 67 HB3 0.00 0.04 0.15 -0.04 2.79 2.94 1zaeA10 ASN 67 HD21 0.00 -0.02 0.14 -0.04 7.03 7.11 1zaeA10 ASN 67 HD22 0.00 0.00 0.01 -0.04 7.74 7.71 1zaeA10 LEU 68 H 0.01 0.59 -0.36 -0.55 8.37 8.05 1zaeA10 LEU 68 HA 0.01 0.06 0.64 -0.75 4.35 4.30 1zaeA10 LEU 68 HB2 0.01 0.05 0.03 -0.04 1.64 1.69 1zaeA10 LEU 68 HB3 0.02 -0.03 -0.14 -0.04 1.64 1.45 1zaeA10 LEU 68 HG 0.01 -0.12 -0.40 -0.04 1.64 1.08 1zaeA10 LEU 68 HD13 0.02 0.02 -0.11 -0.04 0.93 0.82 1zaeA10 LEU 68 HD23 0.02 0.04 -0.27 -0.04 0.89 0.64 1zaeA10 SER 69 H 0.01 0.19 0.12 -0.55 8.46 8.23 1zaeA10 SER 69 HA 0.01 0.19 0.69 -0.75 4.49 4.62 1zaeA10 SER 69 HB2 0.00 0.12 0.13 -0.04 3.95 4.16 1zaeA10 SER 69 HB3 0.00 -0.01 0.09 -0.04 3.93 3.97 1zaeA10 ALA 70 H 0.00 0.20 0.13 -0.55 8.40 8.19 1zaeA10 ALA 70 HA 0.01 0.12 0.11 -0.75 4.34 3.83 1zaeA10 ALA 70 HB3 0.00 0.03 0.12 -0.04 1.41 1.52 1zaeA10 CYS 71 H 0.01 0.16 -0.01 -0.55 8.50 8.11 1zaeA10 CYS 71 HA 0.01 0.03 0.47 -0.75 4.58 4.33 1zaeA10 CYS 71 HB2 0.01 -0.10 -0.17 -0.04 2.97 2.67 1zaeA10 CYS 71 HB3 0.00 0.07 0.14 -0.04 2.97 3.14 1zaeA10 GLU 72 H 0.01 0.12 -0.21 -0.55 8.60 7.98 1zaeA10 GLU 72 HA 0.05 0.05 0.34 -0.75 4.29 3.98 1zaeA10 GLU 72 HB2 0.03 0.03 -0.03 -0.04 2.09 2.09 1zaeA10 GLU 72 HB3 0.01 0.05 -0.03 -0.04 1.99 1.98 1zaeA10 GLU 72 HG2 0.02 0.04 -0.08 -0.04 2.34 2.28 1zaeA10 GLU 72 HG3 0.01 0.15 -0.01 -0.04 2.34 2.45 1zaeA10 VAL 73 H 0.02 0.59 -0.27 -0.55 8.24 8.03 1zaeA10 VAL 73 HA 0.04 0.06 0.55 -0.75 4.13 4.02 1zaeA10 VAL 73 HB 0.02 0.19 -0.12 -0.04 2.12 2.16 1zaeA10 VAL 73 HG13 0.01 0.01 -0.11 -0.04 0.97 0.84 1zaeA10 VAL 73 HG23 0.02 -0.01 -0.00 -0.04 0.95 0.91 1zaeA10 ALA 74 H 0.02 0.61 -0.09 -0.55 8.40 8.39 1zaeA10 ALA 74 HA 0.01 0.05 0.36 -0.75 4.34 4.01 1zaeA10 ALA 74 HB3 0.01 0.00 0.13 -0.04 1.41 1.51 1zaeA10 VAL 75 H 0.05 0.54 -0.22 -0.55 8.24 8.05 1zaeA10 VAL 75 HA -0.02 0.06 0.67 -0.75 4.13 4.08 1zaeA10 VAL 75 HB 0.07 0.09 0.10 -0.04 2.12 2.34 1zaeA10 VAL 75 HG13 0.21 0.03 -0.08 -0.04 0.97 1.09 1zaeA10 VAL 75 HG23 0.09 -0.01 -0.06 -0.04 0.95 0.92 1zaeA10 LEU 76 H 0.12 0.48 -0.14 -0.55 8.37 8.29 1zaeA10 LEU 76 HA 0.33 0.00 0.49 -0.75 4.35 4.42 1zaeA10 LEU 76 HB2 0.08 0.17 0.25 -0.04 1.64 2.09 1zaeA10 LEU 76 HB3 0.08 -0.03 0.02 -0.04 1.64 1.67 1zaeA10 LEU 76 HG 0.06 -0.01 -0.01 -0.04 1.64 1.64 1zaeA10 LEU 76 HD13 0.05 -0.01 -0.01 -0.04 0.93 0.92 1zaeA10 LEU 76 HD23 0.11 0.01 -0.03 -0.04 0.89 0.94 1zaeA10 ASP 77 H 0.04 0.29 -0.59 -0.55 8.40 7.59 1zaeA10 ASP 77 HA 0.03 0.01 0.50 -0.75 4.63 4.40 1zaeA10 ASP 77 HB2 0.01 -0.04 0.07 -0.04 2.71 2.71 1zaeA10 ASP 77 HB3 0.01 0.08 0.10 -0.04 2.70 2.86 1zaeA10 LEU 78 H -0.07 0.39 -0.06 -0.55 8.37 8.08 1zaeA10 LEU 78 HA -0.12 -0.00 0.35 -0.75 4.35 3.83 1zaeA10 LEU 78 HB2 -0.26 0.08 0.26 -0.04 1.64 1.68 1zaeA10 LEU 78 HB3 -0.37 -0.01 -0.00 -0.04 1.64 1.21 1zaeA10 LEU 78 HG -0.08 0.02 0.06 -0.04 1.64 1.60 1zaeA10 LEU 78 HD13 -0.07 -0.03 -0.02 -0.04 0.93 0.77 1zaeA10 LEU 78 HD23 -0.09 -0.00 0.00 -0.04 0.89 0.76 1zaeA10 TYR 79 H -0.31 0.49 -0.31 -0.55 8.29 7.60 1zaeA10 TYR 79 HA 0.03 0.03 0.51 -0.75 4.56 4.38 1zaeA10 TYR 79 HB2 0.03 0.08 0.16 -0.04 3.06 3.29 1zaeA10 TYR 79 HB3 0.03 0.22 -0.00 -0.04 2.98 3.19 1zaeA10 TYR 79 HD2 0.03 -0.02 -0.17 -0.04 7.15 6.95 1zaeA10 TYR 79 HE2 0.04 -0.06 -0.17 -0.04 6.85 6.62 1zaeA10 GLU 80 H 0.10 0.70 0.08 -0.55 8.60 8.93 1zaeA10 GLU 80 HA 0.11 -0.03 0.34 -0.75 4.29 3.95 1zaeA10 GLU 80 HB2 0.07 0.05 0.12 -0.04 2.09 2.29 1zaeA10 GLU 80 HB3 0.08 -0.00 0.05 -0.04 1.99 2.07 1zaeA10 GLU 80 HG2 0.15 0.04 -0.06 -0.04 2.34 2.43 1zaeA10 GLU 80 HG3 0.11 -0.05 -0.05 -0.04 2.34 2.31 1zaeA10 GLN 81 H 0.01 0.72 0.01 -0.55 8.47 8.66 1zaeA10 GLN 81 HA -0.00 0.02 0.61 -0.75 4.36 4.24 1zaeA10 GLN 81 HB2 -0.03 0.12 -0.01 -0.04 2.15 2.19 1zaeA10 GLN 81 HB3 -0.01 -0.06 0.08 -0.04 2.02 1.98 1zaeA10 GLN 81 HG2 -0.00 -0.04 0.03 -0.04 2.40 2.35 1zaeA10 GLN 81 HG3 -0.00 0.03 0.05 -0.04 2.39 2.42 1zaeA10 GLN 81 HE21 -0.02 -0.03 -0.15 -0.04 6.97 6.73 1zaeA10 GLN 81 HE22 -0.01 -0.05 -0.05 -0.04 7.69 7.54 1zaeA10 SER 82 H 0.00 0.22 -0.79 -0.55 8.46 7.34 1zaeA10 SER 82 HA 0.00 0.08 0.73 -0.75 4.49 4.55 1zaeA10 SER 82 HB2 -0.02 0.25 0.25 -0.04 3.95 4.39 1zaeA10 SER 82 HB3 0.02 -0.11 0.17 -0.04 3.93 3.98 1zaeA10 ASN 83 H 0.03 0.37 -0.31 -0.55 8.53 8.08 1zaeA10 ASN 83 HA 0.04 0.02 0.31 -0.75 4.76 4.37 1zaeA10 ASN 83 HB2 -0.14 -0.07 0.17 -0.04 2.88 2.81 1zaeA10 ASN 83 HB3 -0.05 0.02 0.03 -0.04 2.79 2.76 1zaeA10 ASN 83 HD21 -0.00 -0.06 0.02 -0.04 7.03 6.95 1zaeA10 ASN 83 HD22 -0.00 -0.07 0.14 -0.04 7.74 7.77 1zaeA10 ILE 84 H 0.15 0.56 -0.34 -0.55 8.25 8.06 1zaeA10 ILE 84 HA 0.15 0.06 0.58 -0.75 4.18 4.21 1zaeA10 ILE 84 HB 0.31 -0.08 0.05 -0.04 1.89 2.13 1zaeA10 ILE 84 HG12 0.12 -0.03 -0.04 -0.04 1.49 1.50 1zaeA10 ILE 84 HG13 0.11 0.21 -0.17 -0.04 1.21 1.31 1zaeA10 ILE 84 HG23 0.15 -0.03 -0.26 -0.04 0.93 0.75 1zaeA10 ILE 84 HD13 0.15 -0.02 -0.01 -0.04 0.88 0.97 1zaeA10 ARG 85 H 0.11 0.16 0.11 -0.55 8.46 8.29 1zaeA10 ARG 85 HA -0.17 0.08 0.58 -0.75 4.34 4.07 1zaeA10 ARG 85 HB2 -0.44 0.05 0.08 -0.04 1.90 1.55 1zaeA10 ARG 85 HB3 -0.17 -0.05 -0.01 -0.04 1.80 1.53 1zaeA10 ARG 85 HG2 -0.25 -0.01 -0.09 -0.04 1.67 1.27 1zaeA10 ARG 85 HG3 -0.54 0.20 0.05 -0.04 1.67 1.34 1zaeA10 ARG 85 HD2 -0.35 0.05 0.03 -0.04 3.22 2.91 1zaeA10 ARG 85 HD3 -0.20 -0.06 -0.05 -0.04 3.22 2.87 1zaeA10 ILE 86 H -0.14 0.17 0.09 -0.55 8.25 7.83 1zaeA10 ILE 86 HA -0.19 0.18 0.70 -0.75 4.18 4.11 1zaeA10 ILE 86 HB -0.13 -0.03 0.06 -0.04 1.89 1.75 1zaeA10 ILE 86 HG12 -0.27 0.12 -0.27 -0.04 1.49 1.03 1zaeA10 ILE 86 HG13 -0.55 -0.05 -0.09 -0.04 1.21 0.47 1zaeA10 ILE 86 HG23 -0.15 -0.00 -0.14 -0.04 0.93 0.61 1zaeA10 ILE 86 HD13 -0.78 0.02 -0.10 -0.04 0.88 -0.02 1zaeA10 PRO 87 HA -0.30 0.11 0.48 -0.51 4.44 4.22 1zaeA10 PRO 87 HB2 -0.51 -0.23 0.02 -0.04 2.28 1.52 1zaeA10 PRO 87 HB3 -0.78 0.06 0.08 -0.04 2.02 1.34 1zaeA10 PRO 87 HG2 -1.03 0.07 0.05 -0.04 2.03 1.09 1zaeA10 PRO 87 HG3 -0.58 0.13 0.03 -0.04 2.03 1.57 1zaeA10 PRO 87 HD2 -0.19 0.05 0.18 -0.04 3.68 3.68 1zaeA10 PRO 87 HD3 -0.22 0.33 0.10 -0.04 3.65 3.82 1zaeA10 SER 88 H -0.18 0.22 0.16 -0.55 8.46 8.11 1zaeA10 SER 88 HA -0.06 0.09 0.47 -0.75 4.49 4.23 1zaeA10 SER 88 HB2 -0.09 0.10 0.15 -0.04 3.95 4.08 1zaeA10 SER 88 HB3 -0.10 -0.02 0.15 -0.04 3.93 3.92 1zaeA10 ASP 89 H -0.12 0.13 -0.19 -0.55 8.40 7.68 1zaeA10 ASP 89 HA 0.11 0.07 0.29 -0.75 4.63 4.35 1zaeA10 ASP 89 HB2 0.34 0.02 -0.01 -0.04 2.71 3.02 1zaeA10 ASP 89 HB3 0.49 0.06 -0.00 -0.04 2.70 3.20 1zaeA10 ILE 90 H 0.02 0.22 -0.36 -0.55 8.25 7.58 1zaeA10 ILE 90 HA 0.20 0.01 0.49 -0.75 4.18 4.12 1zaeA10 ILE 90 HB -0.02 0.21 0.04 -0.04 1.89 2.08 1zaeA10 ILE 90 HG12 0.18 -0.06 0.01 -0.04 1.49 1.58 1zaeA10 ILE 90 HG13 0.06 0.07 0.01 -0.04 1.21 1.31 1zaeA10 ILE 90 HG23 0.03 -0.01 -0.15 -0.04 0.93 0.76 1zaeA10 ILE 90 HD13 0.31 -0.00 -0.11 -0.04 0.88 1.03 1zaeA10 ILE 91 H 0.00 0.44 -0.23 -0.55 8.25 7.91 1zaeA10 ILE 91 HA 0.02 -0.01 0.37 -0.75 4.18 3.81 1zaeA10 ILE 91 HB -0.01 0.09 0.15 -0.04 1.89 2.08 1zaeA10 ILE 91 HG12 -0.01 -0.02 -0.08 -0.04 1.49 1.34 1zaeA10 ILE 91 HG13 -0.04 0.00 -0.12 -0.04 1.21 1.02 1zaeA10 ILE 91 HG23 0.00 -0.01 -0.10 -0.04 0.93 0.78 1zaeA10 ILE 91 HD13 -0.05 -0.01 -0.17 -0.04 0.88 0.61 1zaeA10 GLU 92 H 0.03 0.63 -0.10 -0.55 8.60 8.61 1zaeA10 GLU 92 HA 0.03 0.01 0.34 -0.75 4.29 3.91 1zaeA10 GLU 92 HB2 0.03 0.01 0.03 -0.04 2.09 2.12 1zaeA10 GLU 92 HB3 0.07 0.09 0.14 -0.04 1.99 2.25 1zaeA10 GLU 92 HG2 0.04 0.02 -0.10 -0.04 2.34 2.26 1zaeA10 GLU 92 HG3 0.03 -0.02 0.02 -0.04 2.34 2.33 1zaeA10 ASP 93 H 0.09 0.52 -0.19 -0.55 8.40 8.28 1zaeA10 ASP 93 HA 0.06 0.02 0.48 -0.75 4.63 4.45 1zaeA10 ASP 93 HB2 0.12 0.00 0.12 -0.04 2.71 2.91 1zaeA10 ASP 93 HB3 0.16 0.08 0.26 -0.04 2.70 3.15 1zaeA10 LEU 94 H 0.10 0.66 0.09 -0.55 8.37 8.68 1zaeA10 LEU 94 HA -0.03 -0.01 0.12 -0.75 4.35 3.67 1zaeA10 LEU 94 HB2 0.10 0.17 0.13 -0.04 1.64 2.00 1zaeA10 LEU 94 HB3 0.04 0.01 0.00 -0.04 1.64 1.65 1zaeA10 LEU 94 HG 0.08 -0.02 -0.05 -0.04 1.64 1.61 1zaeA10 LEU 94 HD13 -0.02 -0.00 -0.12 -0.04 0.93 0.74 1zaeA10 LEU 94 HD23 0.07 -0.00 0.02 -0.04 0.89 0.94 1zaeA10 VAL 95 H 0.02 0.65 -0.17 -0.55 8.24 8.20 1zaeA10 VAL 95 HA 0.00 -0.07 0.42 -0.75 4.13 3.72 1zaeA10 VAL 95 HB 0.01 0.15 0.07 -0.04 2.12 2.31 1zaeA10 VAL 95 HG13 0.00 -0.02 -0.01 -0.04 0.97 0.91 1zaeA10 VAL 95 HG23 0.01 -0.04 0.03 -0.04 0.95 0.91 1zaeA10 ASN 96 H 0.00 0.45 -0.29 -0.55 8.53 8.15 1zaeA10 ASN 96 HA -0.01 0.05 0.80 -0.75 4.76 4.84 1zaeA10 ASN 96 HB2 0.00 -0.08 0.14 -0.04 2.88 2.91 1zaeA10 ASN 96 HB3 0.01 0.19 0.25 -0.04 2.79 3.20 1zaeA10 ASN 96 HD21 0.02 0.36 0.28 -0.04 7.03 7.65 1zaeA10 ASN 96 HD22 0.01 -0.12 0.02 -0.04 7.74 7.61 1zaeA10 GLN 97 H -0.03 0.64 0.03 -0.55 8.47 8.57 1zaeA10 GLN 97 HA -0.09 0.03 0.21 -0.75 4.36 3.75 1zaeA10 GLN 97 HB2 -0.05 0.08 -0.08 -0.04 2.15 2.05 1zaeA10 GLN 97 HB3 -0.31 -0.09 0.06 -0.04 2.02 1.65 1zaeA10 GLN 97 HG2 -0.37 -0.05 -0.00 -0.04 2.40 1.94 1zaeA10 GLN 97 HG3 -0.25 -0.01 -0.01 -0.04 2.39 2.09 1zaeA10 GLN 97 HE21 0.09 -0.03 -0.03 -0.04 6.97 6.96 1zaeA10 GLN 97 HE22 0.04 0.00 -0.02 -0.04 7.69 7.68 1zaeA10 ARG 98 H -0.06 0.67 -0.11 -0.55 8.46 8.41 1zaeA10 ARG 98 HA -0.07 0.00 0.27 -0.75 4.34 3.80 1zaeA10 ARG 98 HB2 -0.03 0.18 0.01 -0.04 1.90 2.02 1zaeA10 ARG 98 HB3 -0.03 -0.01 0.19 -0.04 1.80 1.91 1zaeA10 ARG 98 HG2 -0.02 0.05 -0.08 -0.04 1.67 1.57 1zaeA10 ARG 98 HG3 -0.02 -0.11 -0.02 -0.04 1.67 1.49 1zaeA10 ARG 98 HD2 -0.01 0.03 0.06 -0.04 3.22 3.26 1zaeA10 ARG 98 HD3 -0.01 -0.16 0.02 -0.04 3.22 3.04 1zaeA10 LEU 99 H -0.13 0.34 0.36 -0.55 8.37 8.40 1zaeA10 LEU 99 HA -0.06 0.08 0.52 -0.75 4.35 4.13 1zaeA10 LEU 99 HB2 -0.05 -0.09 -0.10 -0.04 1.64 1.36 1zaeA10 LEU 99 HB3 -0.05 -0.10 0.09 -0.04 1.64 1.54 1zaeA10 LEU 99 HG -0.30 0.22 0.13 -0.04 1.64 1.65 1zaeA10 LEU 99 HD13 -0.16 -0.00 -0.11 -0.04 0.93 0.62 1zaeA10 LEU 99 HD23 -0.21 -0.01 -0.13 -0.04 0.89 0.50 1zaeA10 GLN 100 H -0.02 0.05 0.14 -0.55 8.47 8.10 1zaeA10 GLN 100 HA -0.01 0.19 0.18 -0.75 4.36 3.96 1zaeA10 GLN 100 HB2 -0.01 -0.13 0.21 -0.04 2.15 2.18 1zaeA10 GLN 100 HB3 -0.01 0.04 0.06 -0.04 2.02 2.07 1zaeA10 GLN 100 HG2 -0.01 0.08 0.03 -0.04 2.40 2.46 1zaeA10 GLN 100 HG3 -0.02 -0.01 0.09 -0.04 2.39 2.41 1zaeA10 GLN 100 HE21 -0.01 -0.11 0.11 -0.04 6.97 6.92 1zaeA10 GLN 100 HE22 -0.00 0.04 0.05 -0.04 7.69 7.74 1zaeA10 SER 101 H -0.00 0.03 0.14 -0.55 8.46 8.09 1zaeA10 SER 101 HA 0.00 0.19 0.62 -0.75 4.49 4.55 1zaeA10 SER 101 HB2 0.00 0.16 0.12 -0.04 3.95 4.19 1zaeA10 SER 101 HB3 0.01 -0.11 0.14 -0.04 3.93 3.93 1zaeA10 GLU 102 H 0.01 0.23 0.16 -0.55 8.60 8.46 1zaeA10 GLU 102 HA 0.03 0.13 0.41 -0.75 4.29 4.10 1zaeA10 GLU 102 HB2 0.00 -0.03 0.07 -0.04 2.09 2.10 1zaeA10 GLU 102 HB3 0.00 0.09 -0.04 -0.04 1.99 2.01 1zaeA10 GLU 102 HG2 0.01 0.06 0.06 -0.04 2.34 2.42 1zaeA10 GLU 102 HG3 0.01 -0.03 0.10 -0.04 2.34 2.38 1zaeA10 GLN 103 H 0.01 0.01 -0.39 -0.55 8.47 7.56 1zaeA10 GLN 103 HA 0.02 0.15 0.40 -0.75 4.36 4.18 1zaeA10 GLN 103 HB2 0.02 -0.09 0.08 -0.04 2.15 2.11 1zaeA10 GLN 103 HB3 0.02 0.08 -0.01 -0.04 2.02 2.07 1zaeA10 GLN 103 HG2 0.01 -0.06 0.02 -0.04 2.40 2.32 1zaeA10 GLN 103 HG3 0.01 0.05 0.02 -0.04 2.39 2.43 1zaeA10 GLN 103 HE21 0.00 -0.06 -0.10 -0.04 6.97 6.77 1zaeA10 GLN 103 HE22 0.01 0.07 -0.03 -0.04 7.69 7.70 1zaeA10 GLU 104 H 0.02 0.10 -0.20 -0.55 8.60 7.98 1zaeA10 GLU 104 HA 0.05 0.08 0.35 -0.75 4.29 4.01 1zaeA10 GLU 104 HB2 0.01 0.07 0.08 -0.04 2.09 2.20 1zaeA10 GLU 104 HB3 0.01 0.06 0.06 -0.04 1.99 2.08 1zaeA10 GLU 104 HG2 0.02 0.11 0.07 -0.04 2.34 2.49 1zaeA10 GLU 104 HG3 0.02 -0.06 0.10 -0.04 2.34 2.35 1zaeA10 VAL 105 H 0.03 0.49 -0.22 -0.55 8.24 7.99 1zaeA10 VAL 105 HA 0.06 0.04 0.40 -0.75 4.13 3.87 1zaeA10 VAL 105 HB 0.08 0.01 -0.03 -0.04 2.12 2.14 1zaeA10 VAL 105 HG13 -0.02 0.00 -0.13 -0.04 0.97 0.78 1zaeA10 VAL 105 HG23 0.05 0.07 -0.14 -0.04 0.95 0.88 1zaeA10 LEU 106 H 0.08 0.55 -0.28 -0.55 8.37 8.18 1zaeA10 LEU 106 HA 0.25 0.02 0.48 -0.75 4.35 4.35 1zaeA10 LEU 106 HB2 0.08 -0.01 0.07 -0.04 1.64 1.74 1zaeA10 LEU 106 HB3 0.05 0.01 0.09 -0.04 1.64 1.75 1zaeA10 LEU 106 HG 0.04 0.08 0.19 -0.04 1.64 1.90 1zaeA10 LEU 106 HD13 0.05 -0.00 -0.16 -0.04 0.93 0.77 1zaeA10 LEU 106 HD23 -0.01 -0.02 -0.07 -0.04 0.89 0.75 1zaeA10 ASN 107 H 0.09 0.55 -0.14 -0.55 8.53 8.49 1zaeA10 ASN 107 HA 0.08 0.04 0.43 -0.75 4.76 4.55 1zaeA10 ASN 107 HB2 0.09 0.04 0.22 -0.04 2.88 3.20 1zaeA10 ASN 107 HB3 0.07 -0.03 0.04 -0.04 2.79 2.82 1zaeA10 ASN 107 HD21 0.05 -0.11 -0.19 -0.04 7.03 6.74 1zaeA10 ASN 107 HD22 0.03 -0.08 -0.13 -0.04 7.74 7.51 1zaeA10 TYR 108 H 0.21 0.65 0.03 -0.55 8.29 8.62 1zaeA10 TYR 108 HA 0.02 0.01 0.44 -0.75 4.56 4.27 1zaeA10 TYR 108 HB2 0.02 -0.01 0.13 -0.04 3.06 3.16 1zaeA10 TYR 108 HB3 0.03 0.05 0.17 -0.04 2.98 3.20 1zaeA10 TYR 108 HD2 0.01 0.02 -0.11 -0.04 7.15 7.03 1zaeA10 TYR 108 HE2 -0.00 -0.01 -0.01 -0.04 6.85 6.78 1zaeA10 ILE 109 H 0.26 0.70 -0.03 -0.55 8.25 8.64 1zaeA10 ILE 109 HA 0.15 -0.06 0.35 -0.75 4.18 3.87 1zaeA10 ILE 109 HB 0.23 0.09 0.14 -0.04 1.89 2.31 1zaeA10 ILE 109 HG12 0.09 -0.08 -0.01 -0.04 1.49 1.45 1zaeA10 ILE 109 HG13 0.20 0.04 0.10 -0.04 1.21 1.50 1zaeA10 ILE 109 HG23 -0.28 -0.01 -0.16 -0.04 0.93 0.43 1zaeA10 ILE 109 HD13 0.17 -0.02 -0.16 -0.04 0.88 0.82 1zaeA10 GLU 110 H 0.15 0.66 -0.15 -0.55 8.60 8.71 1zaeA10 GLU 110 HA 0.11 -0.00 0.41 -0.75 4.29 4.05 1zaeA10 GLU 110 HB2 0.09 0.14 0.18 -0.04 2.09 2.45 1zaeA10 GLU 110 HB3 0.08 -0.06 0.03 -0.04 1.99 2.00 1zaeA10 GLU 110 HG2 0.24 -0.01 0.09 -0.04 2.34 2.61 1zaeA10 GLU 110 HG3 0.11 -0.05 0.01 -0.04 2.34 2.37 1zaeA10 THR 111 H 0.02 0.49 -0.26 -0.55 8.28 7.98 1zaeA10 THR 111 HA -0.01 0.02 0.55 -0.75 4.39 4.18 1zaeA10 THR 111 HB -0.18 0.08 0.26 -0.04 4.32 4.44 1zaeA10 THR 111 HG23 -0.10 -0.03 -0.01 -0.04 1.22 1.04 1zaeA10 GLN 112 H -0.17 0.74 0.15 -0.55 8.47 8.65 1zaeA10 GLN 112 HA -0.13 -0.02 0.43 -0.75 4.36 3.88 1zaeA10 GLN 112 HB2 -0.01 0.09 0.17 -0.04 2.15 2.36 1zaeA10 GLN 112 HB3 0.02 -0.06 0.08 -0.04 2.02 2.01 1zaeA10 GLN 112 HG2 -0.77 0.08 0.09 -0.04 2.40 1.76 1zaeA10 GLN 112 HG3 -0.39 -0.03 0.01 -0.04 2.39 1.95 1zaeA10 GLN 112 HE21 -0.06 -0.01 0.01 -0.04 6.97 6.88 1zaeA10 GLN 112 HE22 -0.24 0.01 0.01 -0.04 7.69 7.42 1zaeA10 ARG 113 H 0.08 0.75 -0.14 -0.55 8.46 8.60 1zaeA10 ARG 113 HA 0.33 -0.06 0.52 -0.75 4.34 4.37 1zaeA10 ARG 113 HB2 0.05 -0.01 0.07 -0.04 1.90 1.97 1zaeA10 ARG 113 HB3 0.08 0.13 0.12 -0.04 1.80 2.09 1zaeA10 ARG 113 HG2 0.09 -0.01 -0.07 -0.04 1.67 1.63 1zaeA10 ARG 113 HG3 0.05 -0.04 0.06 -0.04 1.67 1.70 1zaeA10 ARG 113 HD2 -0.03 -0.04 -0.08 -0.04 3.22 3.04 1zaeA10 ARG 113 HD3 0.11 -0.00 -0.05 -0.04 3.22 3.24 1zaeA10 THR 114 H 0.06 0.41 -0.40 -0.55 8.28 7.80 1zaeA10 THR 114 HA 0.06 0.01 0.75 -0.75 4.39 4.45 1zaeA10 THR 114 HB 0.02 0.11 0.29 -0.04 4.32 4.70 1zaeA10 THR 114 HG23 0.02 -0.03 0.01 -0.04 1.22 1.17 1zaeA10 TYR 115 H 0.07 0.51 0.08 -0.55 8.29 8.39 1zaeA10 TYR 115 HA -0.15 -0.00 0.59 -0.75 4.56 4.24 1zaeA10 TYR 115 HB2 -0.23 -0.03 0.14 -0.04 3.06 2.91 1zaeA10 TYR 115 HB3 -0.29 0.12 0.28 -0.04 2.98 3.05 1zaeA10 TYR 115 HD2 -0.68 0.05 0.05 -0.04 7.15 6.53 1zaeA10 TYR 115 HE2 -0.76 -0.02 -0.03 -0.04 6.85 6.00 1zaeA10 TRP 116 H -0.01 0.68 -0.07 -0.55 7.97 8.03 1zaeA10 TRP 116 HA -0.33 -0.05 0.30 -0.75 4.62 3.78 1zaeA10 TRP 116 HB2 -0.03 0.11 0.21 -0.04 3.23 3.48 1zaeA10 TRP 116 HB3 -0.08 -0.00 0.03 -0.04 3.23 3.13 1zaeA10 TRP 116 HD1 0.06 0.03 -0.16 -0.04 7.22 7.10 1zaeA10 TRP 116 HE1 0.11 -0.09 -0.10 -0.04 10.20 10.09 1zaeA10 TRP 116 HE3 -0.19 0.03 -0.02 -0.04 7.59 7.37 1zaeA10 TRP 116 HZ2 0.11 -0.05 -0.03 -0.04 7.44 7.43 1zaeA10 TRP 116 HZ3 -0.12 0.07 -0.04 -0.04 7.13 7.00 1zaeA10 TRP 116 HH2 0.00 0.01 -0.02 -0.04 7.19 7.14 1zaeA10 LYS 117 H 0.11 0.46 -0.21 -0.55 8.42 8.24 1zaeA10 LYS 117 HA 0.06 0.01 0.49 -0.75 4.32 4.12 1zaeA10 LYS 117 HB2 0.03 0.14 0.22 -0.04 1.87 2.21 1zaeA10 LYS 117 HB3 0.02 -0.06 0.06 -0.04 1.79 1.77 1zaeA10 LYS 117 HG2 0.05 -0.04 0.08 -0.04 1.46 1.50 1zaeA10 LYS 117 HG3 0.07 0.25 0.20 -0.04 1.46 1.95 1zaeA10 LYS 117 HD2 0.03 -0.01 0.11 -0.04 1.69 1.78 1zaeA10 LYS 117 HD3 0.03 -0.04 0.04 -0.04 1.68 1.67 1zaeA10 LYS 117 HE2 0.04 -0.04 0.01 -0.04 2.99 2.95 1zaeA10 LYS 117 HE3 0.04 -0.01 0.00 -0.04 2.99 2.98 1zaeA10 LEU 118 H -0.04 0.54 -0.12 -0.55 8.37 8.20 1zaeA10 LEU 118 HA -0.03 -0.03 0.46 -0.75 4.35 4.00 1zaeA10 LEU 118 HB2 -0.10 0.11 0.25 -0.04 1.64 1.86 1zaeA10 LEU 118 HB3 -0.06 -0.08 0.10 -0.04 1.64 1.56 1zaeA10 LEU 118 HG -0.02 0.19 0.11 -0.04 1.64 1.89 1zaeA10 LEU 118 HD13 -0.01 -0.03 0.02 -0.04 0.93 0.87 1zaeA10 LEU 118 HD23 -0.01 -0.02 0.01 -0.04 0.89 0.83 1zaeA10 GLU 119 H -0.29 0.65 0.05 -0.55 8.60 8.47 1zaeA10 GLU 119 HA -0.14 0.00 0.42 -0.75 4.29 3.82 1zaeA10 GLU 119 HB2 -0.43 0.01 0.05 -0.04 2.09 1.67 1zaeA10 GLU 119 HB3 -0.22 -0.03 0.11 -0.04 1.99 1.80 1zaeA10 GLU 119 HG2 -1.10 0.11 -0.02 -0.04 2.34 1.29 1zaeA10 GLU 119 HG3 -1.11 -0.06 -0.02 -0.04 2.34 1.10 1zaeA10 ASN 120 H 0.02 0.49 -0.45 -0.55 8.53 8.05 1zaeA10 ASN 120 HA 0.03 0.05 0.77 -0.75 4.76 4.86 1zaeA10 ASN 120 HB2 0.05 0.13 0.15 -0.04 2.88 3.17 1zaeA10 ASN 120 HB3 0.02 -0.08 0.09 -0.04 2.79 2.78 1zaeA10 ASN 120 HD21 0.27 0.55 0.01 -0.04 7.03 7.81 1zaeA10 ASN 120 HD22 0.12 -0.16 -0.07 -0.04 7.74 7.60 1zaeA10 GLN 121 H -0.01 0.36 0.02 -0.55 8.47 8.28 1zaeA10 GLN 121 HA -0.01 0.02 0.60 -0.75 4.36 4.22 1zaeA10 GLN 121 HB2 -0.01 0.07 0.09 -0.04 2.15 2.26 1zaeA10 GLN 121 HB3 -0.02 0.00 0.27 -0.04 2.02 2.23 1zaeA10 GLN 121 HG2 -0.01 -0.06 -0.14 -0.04 2.40 2.15 1zaeA10 GLN 121 HG3 -0.01 -0.03 0.03 -0.04 2.39 2.35 1zaeA10 GLN 121 HE21 -0.01 -0.01 -0.01 -0.04 6.97 6.89 1zaeA10 GLN 121 HE22 -0.01 -0.04 -0.02 -0.04 7.69 7.58 1zaeA10 LYS 122 H -0.04 0.61 0.18 -0.55 8.42 8.62 1zaeA10 LYS 122 HA -0.03 -0.09 0.26 -0.75 4.32 3.70 1zaeA10 LYS 122 HB2 -0.05 0.06 0.04 -0.04 1.87 1.88 1zaeA10 LYS 122 HB3 -0.04 -0.03 0.02 -0.04 1.79 1.70 1zaeA10 LYS 122 HG2 -0.03 -0.07 0.04 -0.04 1.46 1.35 1zaeA10 LYS 122 HG3 -0.04 0.07 0.10 -0.04 1.46 1.55 1zaeA10 LYS 122 HD2 -0.06 -0.08 -0.12 -0.04 1.69 1.38 1zaeA10 LYS 122 HD3 -0.09 0.04 -0.22 -0.04 1.68 1.37 1zaeA10 LYS 122 HE2 -0.04 0.03 -0.02 -0.04 2.99 2.92 1zaeA10 LYS 122 HE3 -0.03 -0.04 -0.02 -0.04 2.99 2.86 1zaeA10 LYS 123 H -0.04 0.01 0.15 -0.55 8.42 7.99 1zaeA10 LYS 123 HA -0.06 0.11 0.36 -0.75 4.32 3.97 1zaeA10 LYS 123 HB2 -0.05 -0.02 -0.04 -0.04 1.87 1.72 1zaeA10 LYS 123 HB3 -0.03 0.03 0.10 -0.04 1.79 1.85 1zaeA10 LYS 123 HG2 -0.01 0.00 0.04 -0.04 1.46 1.45 1zaeA10 LYS 123 HG3 -0.04 -0.02 0.14 -0.04 1.46 1.50 1zaeA10 LYS 123 HD2 -0.11 -0.05 -0.35 -0.04 1.69 1.13 1zaeA10 LYS 123 HD3 0.02 0.00 -0.07 -0.04 1.68 1.59 1zaeA10 LYS 123 HE2 0.09 -0.02 -0.02 -0.04 2.99 3.01 1zaeA10 LYS 123 HE3 0.02 0.01 0.01 -0.04 2.99 2.99 1zaeA10 LEU 124 H -0.11 0.25 0.20 -0.55 8.37 8.16 1zaeA10 LEU 124 HA -0.50 0.09 0.62 -0.75 4.35 3.80 1zaeA10 LEU 124 HB2 -0.19 0.11 0.05 -0.04 1.64 1.57 1zaeA10 LEU 124 HB3 -0.13 0.06 0.14 -0.04 1.64 1.67 1zaeA10 LEU 124 HG -0.17 -0.22 -0.19 -0.04 1.64 1.02 1zaeA10 LEU 124 HD13 -0.50 -0.02 -0.09 -0.04 0.93 0.27 1zaeA10 LEU 124 HD23 -0.07 0.04 0.01 -0.04 0.89 0.83 1zaeA10 TYR 125 H -1.40 0.20 0.01 -0.55 8.29 6.55 1zaeA10 TYR 125 HA 0.00 0.13 0.40 -0.75 4.56 4.34 1zaeA10 TYR 125 HB2 0.00 -0.03 0.20 -0.04 3.06 3.19 1zaeA10 TYR 125 HB3 0.00 0.05 0.09 -0.04 2.98 3.08 1zaeA10 TYR 125 HD2 0.00 -0.04 -0.12 -0.04 7.15 6.95 1zaeA10 TYR 125 HE2 0.00 0.04 -0.05 -0.04 6.85 6.80 1zaeA10 ARG 126 H -0.08 0.49 -0.78 -0.55 8.46 7.53 1zaeA10 ARG 126 HA -0.00 0.09 0.33 -0.75 4.34 4.00 1zaeA10 ARG 126 HB2 0.06 -0.12 0.16 -0.04 1.90 1.95 1zaeA10 ARG 126 HB3 0.03 0.05 0.02 -0.04 1.80 1.86 1zaeA10 ARG 126 HG2 0.03 -0.05 -0.26 -0.04 1.67 1.34 1zaeA10 ARG 126 HG3 0.02 0.01 -0.05 -0.04 1.67 1.61 1zaeA10 ARG 126 HD2 0.00 0.00 0.02 -0.04 3.22 3.20 1zaeA10 ARG 126 HD3 0.00 0.01 0.03 -0.04 3.22 3.22 1zaeA10 GLY 127 H 0.14 0.41 0.27 -0.55 8.43 8.70 1zaeA10 GLY 127 HA2 0.12 0.01 0.41 -0.51 4.01 4.04 1zaeA10 GLY 127 HA3 0.07 0.16 0.36 -0.51 4.01 4.08 1zaeA10 SER 128 H 0.06 0.18 0.16 -0.55 8.46 8.32 1zaeA10 SER 128 HA 0.01 0.05 0.34 -0.75 4.49 4.15 1zaeA10 SER 128 HB2 0.01 0.09 -0.17 -0.04 3.95 3.84 1zaeA10 SER 128 HB3 0.00 0.04 0.14 -0.04 3.93 4.07 1zaeA10 LEU 129 H 0.05 -0.02 -0.37 -0.55 8.37 7.48 1zaeA10 LEU 129 HA 0.03 0.02 0.21 -0.75 4.35 3.85 1zaeA10 LEU 129 HB2 0.02 0.07 0.02 -0.04 1.64 1.70 1zaeA10 LEU 129 HB3 0.02 0.02 0.17 -0.04 1.64 1.80 1zaeA10 LEU 129 HG 0.02 0.01 0.00 -0.04 1.64 1.63 1zaeA10 LEU 129 HD13 0.03 0.00 0.00 -0.04 0.93 0.92 1zaeA10 LEU 129 HD23 0.03 -0.01 -0.07 -0.04 0.89 0.80 1zaeA10 LYS 130 H 0.02 0.40 -0.23 -0.55 8.42 8.05 1zaeA10 LYS 130 HA 0.01 0.12 0.09 -0.75 4.32 3.78 1zaeA10 LYS 130 HB2 0.02 0.08 0.02 -0.04 1.87 1.95 1zaeA10 LYS 130 HB3 0.01 -0.03 0.05 -0.04 1.79 1.78 1zaeA10 LYS 130 HG2 0.01 -0.01 0.04 -0.04 1.46 1.45 1zaeA10 LYS 130 HG3 0.01 0.01 0.02 -0.04 1.46 1.46 1zaeA10 LYS 130 HD2 0.01 -0.00 -0.01 -0.04 1.69 1.65 1zaeA10 LYS 130 HD3 0.01 -0.01 0.00 -0.04 1.68 1.64 1zaeA10 LYS 130 HE2 0.01 -0.01 0.01 -0.04 2.99 2.96 1zaeA10 LYS 130 HE3 0.01 0.00 0.00 -0.04 2.99 2.96