============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 27 rings ring int. center anis. iso. TYR 8 0.840 25.280 40.281 116.501 -99.200 -91.000 HIS 16 0.900 28.613 43.370 107.517 -99.200 -91.000 PHE 17 1.000 21.833 42.537 99.746 -99.200 -91.000 HIS 29 0.900 11.542 56.808 109.563 -99.200 -91.000 TRP 40 1.040 13.289 44.607 98.159 -99.200 -91.000 TRP6 40 1.020 15.600 44.913 98.621 -99.200 -91.000 TYR 42 0.840 6.677 38.554 104.418 -99.200 -91.000 HIS 43 0.900 6.628 40.149 99.434 -99.200 -91.000 TYR 47 0.840 16.080 37.352 107.729 -99.200 -91.000 PHE 48 1.000 5.762 37.949 111.495 -99.200 -91.000 TRP 51 1.040 13.421 42.794 110.237 -99.200 -91.000 TRP6 51 1.020 14.817 44.566 109.545 -99.200 -91.000 TYR 54 0.840 14.951 52.222 112.733 -99.200 -91.000 TYR 62 0.840 20.926 55.893 119.499 -99.200 -91.000 PHE 66 1.000 24.305 43.543 120.016 -99.200 -91.000 TRP 68 1.040 18.255 47.928 111.157 -99.200 -91.000 TRP6 68 1.020 18.678 47.414 108.891 -99.200 -91.000 TYR 70 0.840 21.604 50.715 107.316 -99.200 -91.000 TRP 80 1.040 16.515 53.829 107.484 -99.200 -91.000 TRP6 80 1.020 14.575 54.346 106.225 -99.200 -91.000 PHE 82 1.000 27.068 50.138 108.201 -99.200 -91.000 PHE 88 1.000 31.657 45.040 116.951 -99.200 -91.000 HIS 89 0.900 29.937 49.954 122.095 -99.200 -91.000 HIS 90 0.900 20.443 45.672 122.063 -99.200 -91.000 HIS 96 0.900 14.823 54.992 124.353 -99.200 -91.000 TYR 99 0.840 10.894 50.565 123.513 -99.200 -91.000 PHE 100 1.000 15.832 46.303 124.001 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1avzA1 VAL 74 HA -0.12 -0.04 0.11 -0.75 4.13 3.32 1avzA1 VAL 74 HB -0.18 0.07 -0.15 -0.04 2.12 1.82 1avzA1 VAL 74 HG13 -0.12 -0.04 0.10 -0.04 0.97 0.87 1avzA1 VAL 74 HG23 -0.11 0.01 0.02 -0.04 0.95 0.83 1avzA1 PRO 75 HA -0.06 -0.09 0.33 -0.51 4.44 4.11 1avzA1 PRO 75 HB2 -0.06 -0.00 0.00 -0.04 2.28 2.17 1avzA1 PRO 75 HB3 -0.04 -0.04 0.06 -0.04 2.02 1.96 1avzA1 PRO 75 HG2 -0.05 -0.04 0.06 -0.04 2.03 1.97 1avzA1 PRO 75 HG3 -0.05 -0.01 0.09 -0.04 2.03 2.03 1avzA1 PRO 75 HD2 -0.08 0.03 0.11 -0.04 3.68 3.71 1avzA1 PRO 75 HD3 -0.07 0.27 0.17 -0.04 3.65 3.99 1avzA1 LEU 76 H -0.04 -0.01 0.16 -0.55 8.37 7.94 1avzA1 LEU 76 HA -0.06 0.26 0.64 -0.75 4.35 4.44 1avzA1 LEU 76 HB2 0.03 -0.05 0.19 -0.04 1.64 1.76 1avzA1 LEU 76 HB3 0.04 -0.09 0.16 -0.04 1.64 1.70 1avzA1 LEU 76 HG 0.15 0.17 0.03 -0.04 1.64 1.96 1avzA1 LEU 76 HD13 0.21 -0.01 -0.02 -0.04 0.93 1.07 1avzA1 LEU 76 HD23 0.19 -0.05 -0.01 -0.04 0.89 0.98 1avzA1 ARG 77 H -0.11 0.43 0.26 -0.55 8.46 8.49 1avzA1 ARG 77 HA 0.02 0.14 0.88 -0.75 4.34 4.63 1avzA1 ARG 77 HB2 0.09 -0.04 -0.01 -0.04 1.90 1.89 1avzA1 ARG 77 HB3 -0.05 -0.01 -0.04 -0.04 1.80 1.67 1avzA1 ARG 77 HG2 -0.38 0.10 0.01 -0.04 1.67 1.37 1avzA1 ARG 77 HG3 -0.73 -0.17 -0.21 -0.04 1.67 0.53 1avzA1 ARG 77 HD2 -0.15 -0.07 -0.06 -0.04 3.22 2.91 1avzA1 ARG 77 HD3 -0.32 0.43 0.05 -0.04 3.22 3.34 1avzA1 PRO 78 HA 0.15 0.05 0.69 -0.51 4.44 4.82 1avzA1 PRO 78 HB2 0.06 0.02 -0.06 -0.04 2.28 2.25 1avzA1 PRO 78 HB3 0.06 0.05 0.07 -0.04 2.02 2.15 1avzA1 PRO 78 HG2 0.07 -0.05 0.14 -0.04 2.03 2.15 1avzA1 PRO 78 HG3 0.04 0.04 0.08 -0.04 2.03 2.15 1avzA1 PRO 78 HD2 0.06 0.10 0.22 -0.04 3.68 4.02 1avzA1 PRO 78 HD3 0.05 0.20 0.17 -0.04 3.65 4.02 1avzA1 MET 79 H 0.11 0.16 0.12 -0.55 8.47 8.30 1avzA1 MET 79 HA -0.53 0.03 0.44 -0.75 4.52 3.71 1avzA1 MET 79 HB2 -0.36 0.02 0.05 -0.04 2.15 1.82 1avzA1 MET 79 HB3 0.01 0.01 0.16 -0.04 2.03 2.16 1avzA1 MET 79 HG2 -0.24 -0.04 -0.05 -0.04 2.63 2.26 1avzA1 MET 79 HG3 -0.20 0.02 -0.23 -0.04 2.56 2.11 1avzA1 MET 79 HE3 -2.17 0.00 -0.11 -0.04 2.10 -0.22 1avzA1 THR 80 H -0.15 0.17 0.27 -0.55 8.28 8.02 1avzA1 THR 80 HA 0.02 0.27 0.83 -0.75 4.39 4.76 1avzA1 THR 80 HB 0.05 -0.12 0.18 -0.04 4.32 4.38 1avzA1 THR 80 HG23 0.03 0.08 -0.05 -0.04 1.22 1.24 1avzA1 TYR 81 H 0.15 0.20 0.16 -0.55 8.29 8.25 1avzA1 TYR 81 HA -0.09 0.29 0.46 -0.75 4.56 4.47 1avzA1 TYR 81 HB2 0.02 0.10 0.14 -0.04 3.06 3.28 1avzA1 TYR 81 HB3 -0.03 -0.08 0.17 -0.04 2.98 3.00 1avzA1 TYR 81 HD2 -0.22 0.05 -0.22 -0.04 7.15 6.72 1avzA1 TYR 81 HE2 -0.93 0.01 -0.08 -0.04 6.85 5.81 1avzA1 LYS 82 H 0.07 0.10 -0.08 -0.55 8.42 7.97 1avzA1 LYS 82 HA -0.16 0.10 0.37 -0.75 4.32 3.88 1avzA1 LYS 82 HB2 -0.02 0.05 0.01 -0.04 1.87 1.88 1avzA1 LYS 82 HB3 0.05 0.04 0.09 -0.04 1.79 1.94 1avzA1 LYS 82 HG2 0.03 -0.08 0.06 -0.04 1.46 1.43 1avzA1 LYS 82 HG3 -0.02 0.01 -0.03 -0.04 1.46 1.38 1avzA1 LYS 82 HD2 0.01 0.04 -0.02 -0.04 1.69 1.68 1avzA1 LYS 82 HD3 0.03 0.02 0.02 -0.04 1.68 1.70 1avzA1 LYS 82 HE2 0.03 -0.03 0.03 -0.04 2.99 2.97 1avzA1 LYS 82 HE3 0.02 0.04 0.01 -0.04 2.99 3.02 1avzA1 ALA 83 H -0.11 0.03 -0.32 -0.55 8.40 7.46 1avzA1 ALA 83 HA -0.11 0.07 0.41 -0.75 4.34 3.96 1avzA1 ALA 83 HB3 -0.27 0.03 0.08 -0.04 1.41 1.21 1avzA1 ALA 84 H -0.27 0.59 -0.21 -0.55 8.40 7.97 1avzA1 ALA 84 HA -0.33 -0.03 0.25 -0.75 4.34 3.49 1avzA1 ALA 84 HB3 -0.16 0.03 -0.25 -0.04 1.41 0.99 1avzA1 VAL 85 H -0.40 0.55 -0.09 -0.55 8.24 7.75 1avzA1 VAL 85 HA -0.41 0.11 0.50 -0.75 4.13 3.58 1avzA1 VAL 85 HB -0.43 0.05 0.22 -0.04 2.12 1.92 1avzA1 VAL 85 HG13 -0.47 -0.02 -0.09 -0.04 0.97 0.34 1avzA1 VAL 85 HG23 -0.87 0.01 0.10 -0.04 0.95 0.15 1avzA1 ASP 86 H -0.19 0.65 -0.01 -0.55 8.40 8.30 1avzA1 ASP 86 HA -0.01 -0.02 0.31 -0.75 4.63 4.16 1avzA1 ASP 86 HB2 -0.06 0.09 0.16 -0.04 2.71 2.86 1avzA1 ASP 86 HB3 -0.01 -0.03 0.05 -0.04 2.70 2.67 1avzA1 LEU 87 H -0.06 0.47 -0.45 -0.55 8.37 7.79 1avzA1 LEU 87 HA 0.19 -0.00 0.42 -0.75 4.35 4.21 1avzA1 LEU 87 HB2 -0.08 0.07 0.10 -0.04 1.64 1.69 1avzA1 LEU 87 HB3 0.00 0.23 0.18 -0.04 1.64 2.01 1avzA1 LEU 87 HG 0.38 -0.05 -0.19 -0.04 1.64 1.75 1avzA1 LEU 87 HD13 0.24 -0.03 0.03 -0.04 0.93 1.13 1avzA1 LEU 87 HD23 -0.60 -0.01 -0.06 -0.04 0.89 0.18 1avzA1 SER 88 H 0.10 0.68 0.06 -0.55 8.46 8.75 1avzA1 SER 88 HA 0.38 -0.04 0.37 -0.75 4.49 4.45 1avzA1 SER 88 HB2 -0.15 0.14 0.14 -0.04 3.95 4.04 1avzA1 SER 88 HB3 -0.26 -0.12 0.04 -0.04 3.93 3.55 1avzA1 HIS 89 H 0.07 0.54 -0.29 -0.55 8.41 8.19 1avzA1 HIS 89 HA 0.11 -0.00 0.43 -0.75 4.63 4.41 1avzA1 HIS 89 HB2 0.10 0.22 0.13 -0.04 3.26 3.67 1avzA1 HIS 89 HB3 0.08 -0.04 -0.01 -0.04 3.20 3.19 1avzA1 HIS 89 HD2 0.20 -0.05 -0.08 -0.04 6.97 7.01 1avzA1 HIS 89 HE1 0.00 -0.02 -0.05 -0.04 7.75 7.64 1avzA1 PHE 90 H 0.38 0.46 -0.12 -0.55 8.34 8.49 1avzA1 PHE 90 HA 0.10 0.01 0.46 -0.75 4.62 4.44 1avzA1 PHE 90 HB2 0.10 0.11 0.21 -0.04 3.15 3.52 1avzA1 PHE 90 HB3 0.15 0.20 0.34 -0.04 3.06 3.71 1avzA1 PHE 90 HD2 0.10 -0.01 0.06 -0.04 7.28 7.39 1avzA1 PHE 90 HE2 0.05 -0.00 -0.01 -0.04 7.38 7.38 1avzA1 PHE 90 HZ 0.12 0.01 -0.02 -0.04 7.32 7.39 1avzA1 LEU 91 H 0.31 0.63 0.03 -0.55 8.37 8.80 1avzA1 LEU 91 HA -0.12 0.04 0.27 -0.75 4.35 3.79 1avzA1 LEU 91 HB2 0.40 0.05 -0.05 -0.04 1.64 1.99 1avzA1 LEU 91 HB3 0.13 -0.08 0.06 -0.04 1.64 1.71 1avzA1 LEU 91 HG 0.45 0.34 0.11 -0.04 1.64 2.49 1avzA1 LEU 91 HD13 0.57 -0.03 -0.07 -0.04 0.93 1.37 1avzA1 LEU 91 HD23 0.27 -0.02 -0.02 -0.04 0.89 1.09 1avzA1 LYS 92 H 0.12 0.26 -0.86 -0.55 8.42 7.38 1avzA1 LYS 92 HA 0.02 0.00 0.78 -0.75 4.32 4.36 1avzA1 LYS 92 HB2 -0.19 0.04 0.07 -0.04 1.87 1.75 1avzA1 LYS 92 HB3 -0.13 0.14 0.16 -0.04 1.79 1.92 1avzA1 LYS 92 HG2 -1.23 -0.06 -0.01 -0.04 1.46 0.12 1avzA1 LYS 92 HG3 -0.37 0.04 -0.13 -0.04 1.46 0.95 1avzA1 LYS 92 HD2 -0.20 -0.01 0.13 -0.04 1.69 1.57 1avzA1 LYS 92 HD3 -0.64 -0.07 0.04 -0.04 1.68 0.97 1avzA1 LYS 92 HE2 -0.70 -0.03 -0.00 -0.04 2.99 2.22 1avzA1 LYS 92 HE3 -0.32 0.04 0.00 -0.04 2.99 2.67 1avzA1 GLU 93 H 0.01 0.54 0.13 -0.55 8.60 8.73 1avzA1 GLU 93 HA -0.05 -0.01 0.44 -0.75 4.29 3.92 1avzA1 GLU 93 HB2 0.04 0.14 0.34 -0.04 2.09 2.56 1avzA1 GLU 93 HB3 0.02 -0.06 0.06 -0.04 1.99 1.96 1avzA1 GLU 93 HG2 -0.01 -0.07 0.06 -0.04 2.34 2.28 1avzA1 GLU 93 HG3 0.00 0.06 0.13 -0.04 2.34 2.49 1avzA1 LYS 94 H -0.13 0.58 0.09 -0.55 8.42 8.41 1avzA1 LYS 94 HA -0.07 0.00 0.37 -0.75 4.32 3.86 1avzA1 LYS 94 HB2 -0.34 -0.04 0.06 -0.04 1.87 1.52 1avzA1 LYS 94 HB3 -0.21 -0.04 0.03 -0.04 1.79 1.53 1avzA1 LYS 94 HG2 -0.11 0.15 -0.16 -0.04 1.46 1.30 1avzA1 LYS 94 HG3 -0.09 -0.05 0.04 -0.04 1.46 1.32 1avzA1 LYS 94 HD2 -0.14 -0.01 -0.03 -0.04 1.69 1.47 1avzA1 LYS 94 HD3 -0.09 -0.04 -0.02 -0.04 1.68 1.50 1avzA1 LYS 94 HE2 -0.72 -0.01 -0.06 -0.04 2.99 2.16 1avzA1 LYS 94 HE3 0.16 -0.02 -0.03 -0.04 2.99 3.06 1avzA1 GLY 95 H -0.05 0.06 -0.62 -0.55 8.43 7.28 1avzA1 GLY 95 HA2 -0.02 0.00 0.30 -0.51 4.01 3.78 1avzA1 GLY 95 HA3 -0.04 0.13 0.52 -0.51 4.01 4.12 1avzA1 GLY 96 H -0.01 0.19 0.10 -0.55 8.43 8.15 1avzA1 GLY 96 HA2 -0.04 0.04 0.37 -0.51 4.01 3.87 1avzA1 GLY 96 HA3 -0.08 0.23 0.83 -0.51 4.01 4.48 1avzA1 LEU 97 H -0.09 0.32 -0.20 -0.55 8.37 7.85 1avzA1 LEU 97 HA -0.20 0.05 0.36 -0.75 4.35 3.81 1avzA1 LEU 97 HB2 -0.28 0.03 0.06 -0.04 1.64 1.41 1avzA1 LEU 97 HB3 -0.25 0.06 -0.01 -0.04 1.64 1.40 1avzA1 LEU 97 HG -0.70 -0.05 -0.16 -0.04 1.64 0.69 1avzA1 LEU 97 HD13 -1.48 0.00 -0.00 -0.04 0.93 -0.59 1avzA1 LEU 97 HD23 -0.73 -0.00 -0.09 -0.04 0.89 0.03 1avzA1 GLU 98 H 0.05 0.04 -0.32 -0.55 8.60 7.83 1avzA1 GLU 98 HA 0.27 0.01 0.33 -0.75 4.29 4.14 1avzA1 GLU 98 HB2 0.20 -0.01 0.09 -0.04 2.09 2.33 1avzA1 GLU 98 HB3 0.08 -0.06 0.13 -0.04 1.99 2.10 1avzA1 GLU 98 HG2 0.05 0.02 0.03 -0.04 2.34 2.40 1avzA1 GLU 98 HG3 0.08 0.06 -0.21 -0.04 2.34 2.23 1avzA1 GLY 99 H 0.20 0.68 0.28 -0.55 8.43 9.05 1avzA1 GLY 99 HA2 0.10 -0.00 0.38 -0.51 4.01 3.97 1avzA1 GLY 99 HA3 0.08 0.08 0.64 -0.51 4.01 4.30 1avzA1 LEU 100 H 0.17 0.31 -0.54 -0.55 8.37 7.77 1avzA1 LEU 100 HA 0.12 -0.03 0.43 -0.75 4.35 4.12 1avzA1 LEU 100 HB2 0.10 0.26 0.11 -0.04 1.64 2.07 1avzA1 LEU 100 HB3 0.42 -0.07 0.12 -0.04 1.64 2.07 1avzA1 LEU 100 HG 0.28 0.14 -0.04 -0.04 1.64 1.99 1avzA1 LEU 100 HD13 0.04 -0.01 0.03 -0.04 0.93 0.95 1avzA1 LEU 100 HD23 -0.07 -0.04 -0.05 -0.04 0.89 0.69 1avzA1 ILE 101 H 0.12 0.05 0.23 -0.55 8.25 8.10 1avzA1 ILE 101 HA 0.04 0.20 0.63 -0.75 4.18 4.30 1avzA1 ILE 101 HB 0.04 -0.08 0.05 -0.04 1.89 1.86 1avzA1 ILE 101 HG12 0.02 -0.02 0.08 -0.04 1.49 1.53 1avzA1 ILE 101 HG13 0.04 0.12 0.12 -0.04 1.21 1.44 1avzA1 ILE 101 HG23 -0.00 0.01 0.10 -0.04 0.93 1.01 1avzA1 ILE 101 HD13 0.05 -0.04 0.13 -0.04 0.88 0.98 1avzA1 HIS 102 H -0.06 0.94 0.40 -0.55 8.41 9.15 1avzA1 HIS 102 HA -0.37 0.11 0.84 -0.75 4.63 4.45 1avzA1 HIS 102 HB2 -0.94 -0.00 -0.16 -0.04 3.26 2.11 1avzA1 HIS 102 HB3 -0.40 -0.01 -0.03 -0.04 3.20 2.71 1avzA1 HIS 102 HD2 -1.52 0.03 -0.07 -0.04 6.97 5.37 1avzA1 HIS 102 HE1 -0.13 0.00 -0.14 -0.04 7.75 7.44 1avzA1 SER 103 H -0.70 0.27 0.22 -0.55 8.46 7.71 1avzA1 SER 103 HA -0.26 0.17 0.63 -0.75 4.49 4.29 1avzA1 SER 103 HB2 -0.09 0.00 0.11 -0.04 3.95 3.94 1avzA1 SER 103 HB3 -0.08 0.21 -0.21 -0.04 3.93 3.81 1avzA1 GLN 104 H -0.15 0.26 0.16 -0.55 8.47 8.19 1avzA1 GLN 104 HA -0.10 0.11 0.42 -0.75 4.36 4.03 1avzA1 GLN 104 HB2 -0.05 -0.00 0.19 -0.04 2.15 2.25 1avzA1 GLN 104 HB3 -0.03 0.07 -0.01 -0.04 2.02 2.01 1avzA1 GLN 104 HG2 0.01 0.00 0.05 -0.04 2.40 2.42 1avzA1 GLN 104 HG3 -0.01 0.06 0.04 -0.04 2.39 2.44 1avzA1 GLN 104 HE21 0.03 0.05 -0.01 -0.04 6.97 7.00 1avzA1 GLN 104 HE22 0.05 0.03 -0.01 -0.04 7.69 7.71 1avzA1 ARG 105 H -0.05 0.11 -0.14 -0.55 8.46 7.83 1avzA1 ARG 105 HA -0.01 0.11 0.37 -0.75 4.34 4.05 1avzA1 ARG 105 HB2 -0.01 0.06 0.08 -0.04 1.90 1.99 1avzA1 ARG 105 HB3 -0.02 -0.04 0.07 -0.04 1.80 1.77 1avzA1 ARG 105 HG2 -0.01 0.04 -0.03 -0.04 1.67 1.63 1avzA1 ARG 105 HG3 0.00 0.02 -0.29 -0.04 1.67 1.36 1avzA1 ARG 105 HD2 0.00 0.04 -0.02 -0.04 3.22 3.20 1avzA1 ARG 105 HD3 0.00 -0.05 0.09 -0.04 3.22 3.22 1avzA1 ARG 106 H -0.01 0.19 -0.37 -0.55 8.46 7.72 1avzA1 ARG 106 HA 0.06 0.10 0.58 -0.75 4.34 4.33 1avzA1 ARG 106 HB2 0.16 0.02 0.22 -0.04 1.90 2.25 1avzA1 ARG 106 HB3 0.35 0.05 0.00 -0.04 1.80 2.16 1avzA1 ARG 106 HG2 0.07 0.03 0.02 -0.04 1.67 1.74 1avzA1 ARG 106 HG3 0.05 -0.09 -0.04 -0.04 1.67 1.54 1avzA1 ARG 106 HD2 0.07 -0.06 -0.05 -0.04 3.22 3.13 1avzA1 ARG 106 HD3 0.28 0.17 0.05 -0.04 3.22 3.69 1avzA1 GLN 107 H 0.12 0.54 0.11 -0.55 8.47 8.69 1avzA1 GLN 107 HA 0.50 0.03 0.40 -0.75 4.36 4.53 1avzA1 GLN 107 HB2 0.33 -0.04 0.10 -0.04 2.15 2.50 1avzA1 GLN 107 HB3 0.11 0.10 0.17 -0.04 2.02 2.36 1avzA1 GLN 107 HG2 0.08 0.01 -0.06 -0.04 2.40 2.39 1avzA1 GLN 107 HG3 0.44 -0.03 0.08 -0.04 2.39 2.84 1avzA1 GLN 107 HE21 0.10 -0.09 0.06 -0.04 6.97 7.01 1avzA1 GLN 107 HE22 -0.03 0.15 0.09 -0.04 7.69 7.86 1avzA1 ASP 108 H 0.04 0.38 -0.46 -0.55 8.40 7.81 1avzA1 ASP 108 HA -0.04 0.05 0.47 -0.75 4.63 4.36 1avzA1 ASP 108 HB2 -0.00 0.07 0.14 -0.04 2.71 2.88 1avzA1 ASP 108 HB3 -0.02 -0.03 0.02 -0.04 2.70 2.63 1avzA1 ILE 109 H 0.04 0.39 -0.06 -0.55 8.25 8.08 1avzA1 ILE 109 HA 0.07 0.01 0.43 -0.75 4.18 3.93 1avzA1 ILE 109 HB 0.02 0.06 0.26 -0.04 1.89 2.19 1avzA1 ILE 109 HG12 0.03 -0.05 0.08 -0.04 1.49 1.50 1avzA1 ILE 109 HG13 0.02 0.24 0.21 -0.04 1.21 1.64 1avzA1 ILE 109 HG23 0.00 -0.01 -0.04 -0.04 0.93 0.84 1avzA1 ILE 109 HD13 0.01 -0.05 -0.04 -0.04 0.88 0.75 1avzA1 LEU 110 H 0.06 0.57 -0.28 -0.55 8.37 8.17 1avzA1 LEU 110 HA 0.20 0.02 0.45 -0.75 4.35 4.26 1avzA1 LEU 110 HB2 -0.04 0.11 0.10 -0.04 1.64 1.77 1avzA1 LEU 110 HB3 0.03 0.08 0.07 -0.04 1.64 1.78 1avzA1 LEU 110 HG -0.07 -0.00 0.00 -0.04 1.64 1.53 1avzA1 LEU 110 HD13 -0.26 -0.01 -0.05 -0.04 0.93 0.58 1avzA1 LEU 110 HD23 0.29 -0.02 -0.05 -0.04 0.89 1.07 1avzA1 ASP 111 H -0.01 0.47 -0.07 -0.55 8.40 8.25 1avzA1 ASP 111 HA -0.02 -0.04 0.38 -0.75 4.63 4.20 1avzA1 ASP 111 HB2 -0.11 0.13 0.27 -0.04 2.71 2.95 1avzA1 ASP 111 HB3 -0.20 -0.02 0.06 -0.04 2.70 2.49 1avzA1 LEU 112 H 0.06 0.52 -0.21 -0.55 8.37 8.19 1avzA1 LEU 112 HA 0.04 0.06 0.52 -0.75 4.35 4.21 1avzA1 LEU 112 HB2 0.14 0.08 0.15 -0.04 1.64 1.96 1avzA1 LEU 112 HB3 0.16 -0.03 0.02 -0.04 1.64 1.75 1avzA1 LEU 112 HG -0.03 0.11 0.05 -0.04 1.64 1.72 1avzA1 LEU 112 HD13 0.05 -0.02 -0.03 -0.04 0.93 0.89 1avzA1 LEU 112 HD23 -0.14 -0.01 -0.01 -0.04 0.89 0.70 1avzA1 TRP 113 H 0.33 0.60 -0.04 -0.55 7.97 8.32 1avzA1 TRP 113 HA 0.16 0.00 0.37 -0.75 4.62 4.40 1avzA1 TRP 113 HB2 0.07 0.09 0.18 -0.04 3.23 3.53 1avzA1 TRP 113 HB3 0.08 0.03 0.19 -0.04 3.23 3.48 1avzA1 TRP 113 HD1 0.07 -0.01 0.06 -0.04 7.22 7.30 1avzA1 TRP 113 HE1 0.05 0.00 0.00 -0.04 10.20 10.22 1avzA1 TRP 113 HE3 0.08 0.01 -0.04 -0.04 7.59 7.60 1avzA1 TRP 113 HZ2 0.09 0.01 -0.02 -0.04 7.44 7.48 1avzA1 TRP 113 HZ3 0.08 -0.03 -0.03 -0.04 7.13 7.11 1avzA1 TRP 113 HH2 0.08 0.00 -0.03 -0.04 7.19 7.20 1avzA1 ILE 114 H 0.25 0.60 -0.13 -0.55 8.25 8.41 1avzA1 ILE 114 HA -0.27 0.02 0.48 -0.75 4.18 3.66 1avzA1 ILE 114 HB 0.35 0.14 0.09 -0.04 1.89 2.43 1avzA1 ILE 114 HG12 0.35 0.26 0.09 -0.04 1.49 2.16 1avzA1 ILE 114 HG13 0.37 -0.06 -0.03 -0.04 1.21 1.45 1avzA1 ILE 114 HG23 0.07 -0.04 -0.04 -0.04 0.93 0.88 1avzA1 ILE 114 HD13 0.10 -0.02 -0.03 -0.04 0.88 0.89 1avzA1 TYR 115 H 0.19 0.39 -0.24 -0.55 8.29 8.08 1avzA1 TYR 115 HA -0.03 -0.14 0.36 -0.75 4.56 3.99 1avzA1 TYR 115 HB2 -0.05 0.11 0.15 -0.04 3.06 3.24 1avzA1 TYR 115 HB3 -0.15 0.07 0.29 -0.04 2.98 3.15 1avzA1 TYR 115 HD2 -0.35 0.02 -0.19 -0.04 7.15 6.58 1avzA1 TYR 115 HE2 -0.11 -0.04 -0.07 -0.04 6.85 6.60 1avzA1 HIS 116 H -0.01 0.47 -0.20 -0.55 8.41 8.13 1avzA1 HIS 116 HA -0.34 0.08 0.54 -0.75 4.63 4.16 1avzA1 HIS 116 HB2 -0.01 0.06 0.16 -0.04 3.26 3.43 1avzA1 HIS 116 HB3 -0.06 -0.03 0.01 -0.04 3.20 3.07 1avzA1 HIS 116 HD2 0.15 -0.05 -0.12 -0.04 6.97 6.91 1avzA1 HIS 116 HE1 0.11 -0.03 -0.03 -0.04 7.75 7.75 1avzA1 THR 117 H -0.25 0.40 -0.01 -0.55 8.28 7.88 1avzA1 THR 117 HA -0.18 0.11 0.52 -0.75 4.39 4.09 1avzA1 THR 117 HB -0.31 -0.05 0.04 -0.04 4.32 3.96 1avzA1 THR 117 HG23 -0.47 0.02 0.06 -0.04 1.22 0.79 1avzA1 GLN 118 H -0.27 0.65 0.17 -0.55 8.47 8.47 1avzA1 GLN 118 HA -0.31 0.13 0.78 -0.75 4.36 4.21 1avzA1 GLN 118 HB2 -0.32 -0.11 0.07 -0.04 2.15 1.75 1avzA1 GLN 118 HB3 -0.50 -0.06 0.01 -0.04 2.02 1.43 1avzA1 GLN 118 HG2 -0.27 0.00 0.14 -0.04 2.40 2.23 1avzA1 GLN 118 HG3 -0.06 -0.09 0.04 -0.04 2.39 2.24 1avzA1 GLN 118 HE21 -0.41 -0.01 -0.03 -0.04 6.97 6.48 1avzA1 GLN 118 HE22 -0.14 -0.04 -0.01 -0.04 7.69 7.45 1avzA1 GLY 119 H -0.25 0.19 0.09 -0.55 8.43 7.91 1avzA1 GLY 119 HA2 -0.28 0.23 0.28 -0.51 4.01 3.73 1avzA1 GLY 119 HA3 -0.27 0.37 0.72 -0.51 4.01 4.33 1avzA1 TYR 120 H -0.09 0.05 -0.08 -0.55 8.29 7.61 1avzA1 TYR 120 HA 0.08 0.32 0.75 -0.75 4.56 4.96 1avzA1 TYR 120 HB2 -0.04 -0.06 -0.02 -0.04 3.06 2.90 1avzA1 TYR 120 HB3 -0.08 -0.02 -0.07 -0.04 2.98 2.76 1avzA1 TYR 120 HD2 -0.17 0.07 -0.25 -0.04 7.15 6.77 1avzA1 TYR 120 HE2 -0.15 0.03 -0.22 -0.04 6.85 6.47 1avzA1 PHE 121 H 0.41 0.26 0.20 -0.55 8.34 8.66 1avzA1 PHE 121 HA 0.17 0.11 0.34 -0.75 4.62 4.49 1avzA1 PHE 121 HB2 0.12 0.08 0.12 -0.04 3.15 3.44 1avzA1 PHE 121 HB3 0.13 -0.09 0.12 -0.04 3.06 3.18 1avzA1 PHE 121 HD2 0.05 -0.02 -0.10 -0.04 7.28 7.17 1avzA1 PHE 121 HE2 -0.02 -0.00 -0.06 -0.04 7.38 7.25 1avzA1 PHE 121 HZ -0.03 -0.01 -0.04 -0.04 7.32 7.19 1avzA1 PRO 122 HA -0.20 0.02 0.42 -0.51 4.44 4.17 1avzA1 PRO 122 HB2 -0.57 0.00 0.15 -0.04 2.28 1.81 1avzA1 PRO 122 HB3 -0.35 -0.02 0.14 -0.04 2.02 1.75 1avzA1 PRO 122 HG2 -0.85 0.01 0.05 -0.04 2.03 1.20 1avzA1 PRO 122 HG3 -0.36 0.18 0.07 -0.04 2.03 1.88 1avzA1 PRO 122 HD2 -1.39 0.07 0.16 -0.04 3.68 2.48 1avzA1 PRO 122 HD3 -0.34 0.21 0.20 -0.04 3.65 3.67 1avzA1 ASP 123 H 0.12 0.67 0.11 -0.55 8.40 8.76 1avzA1 ASP 123 HA -0.14 0.19 0.83 -0.75 4.63 4.77 1avzA1 ASP 123 HB2 0.09 0.01 0.13 -0.04 2.71 2.90 1avzA1 ASP 123 HB3 0.18 0.01 -0.22 -0.04 2.70 2.62 1avzA1 TRP 124 H -0.59 0.07 0.05 -0.55 7.97 6.95 1avzA1 TRP 124 HA -0.06 0.28 0.99 -0.75 4.62 5.08 1avzA1 TRP 124 HB2 -0.14 -0.01 0.05 -0.04 3.23 3.09 1avzA1 TRP 124 HB3 -0.07 0.04 -0.02 -0.04 3.23 3.14 1avzA1 TRP 124 HD1 -0.02 0.28 -0.04 -0.04 7.22 7.41 1avzA1 TRP 124 HE1 -0.05 0.12 -0.08 -0.04 10.20 10.15 1avzA1 TRP 124 HE3 -0.54 -0.03 -0.39 -0.04 7.59 6.58 1avzA1 TRP 124 HZ2 -0.23 0.04 -0.09 -0.04 7.44 7.11 1avzA1 TRP 124 HZ3 -3.03 -0.04 -0.09 -0.04 7.13 3.93 1avzA1 TRP 124 HH2 -1.15 -0.01 -0.09 -0.04 7.19 5.90 1avzA1 GLN 125 H -1.33 0.08 -0.05 -0.55 8.47 6.63 1avzA1 GLN 125 HA -0.74 0.18 0.84 -0.75 4.36 3.88 1avzA1 GLN 125 HB2 -2.76 -0.00 0.03 -0.04 2.15 -0.63 1avzA1 GLN 125 HB3 -1.00 0.03 0.17 -0.04 2.02 1.17 1avzA1 GLN 125 HG2 -0.22 -0.02 0.01 -0.04 2.40 2.13 1avzA1 GLN 125 HG3 -0.36 0.02 -0.04 -0.04 2.39 1.97 1avzA1 GLN 125 HE21 0.58 -0.02 0.01 -0.04 6.97 7.50 1avzA1 GLN 125 HE22 1.14 -0.01 -0.04 -0.04 7.69 8.74 1avzA1 ASN 126 H -0.27 0.30 -0.22 -0.55 8.53 7.80 1avzA1 ASN 126 HA -0.27 0.16 0.93 -0.75 4.76 4.83 1avzA1 ASN 126 HB2 -0.14 -0.03 0.11 -0.04 2.88 2.78 1avzA1 ASN 126 HB3 -0.19 0.13 -0.03 -0.04 2.79 2.67 1avzA1 ASN 126 HD21 -0.17 0.00 -0.20 -0.04 7.03 6.62 1avzA1 ASN 126 HD22 -0.17 0.06 -0.17 -0.04 7.74 7.42 1avzA1 TYR 127 H -0.12 0.09 0.03 -0.55 8.29 7.74 1avzA1 TYR 127 HA 0.07 0.16 0.23 -0.75 4.56 4.26 1avzA1 TYR 127 HB2 -0.11 -0.00 -0.02 -0.04 3.06 2.89 1avzA1 TYR 127 HB3 -0.07 -0.05 -0.12 -0.04 2.98 2.71 1avzA1 TYR 127 HD2 0.07 0.08 -0.14 -0.04 7.15 7.12 1avzA1 TYR 127 HE2 0.45 0.07 -0.18 -0.04 6.85 7.15 1avzA1 THR 128 H 0.08 -0.02 -0.00 -0.55 8.28 7.80 1avzA1 THR 128 HA -0.30 0.23 0.95 -0.75 4.39 4.52 1avzA1 THR 128 HB -0.49 0.08 0.09 -0.04 4.32 3.96 1avzA1 THR 128 HG23 0.23 0.12 -0.01 -0.04 1.22 1.51 1avzA1 PRO 129 HA -0.06 -0.08 0.39 -0.51 4.44 4.18 1avzA1 PRO 129 HB2 -0.00 0.11 -0.00 -0.04 2.28 2.35 1avzA1 PRO 129 HB3 -0.01 -0.05 0.09 -0.04 2.02 2.02 1avzA1 PRO 129 HG2 -0.21 0.11 0.13 -0.04 2.03 2.02 1avzA1 PRO 129 HG3 0.01 -0.01 0.08 -0.04 2.03 2.08 1avzA1 PRO 129 HD2 -0.56 0.08 0.22 -0.04 3.68 3.37 1avzA1 PRO 129 HD3 -0.17 0.11 0.18 -0.04 3.65 3.73 1avzA1 GLY 130 H -0.04 -0.03 0.09 -0.55 8.43 7.91 1avzA1 GLY 130 HA2 -0.01 0.24 0.09 -0.51 4.01 3.82 1avzA1 GLY 130 HA3 -0.03 -0.11 0.30 -0.51 4.01 3.65 1avzA1 PRO 131 HA -0.02 0.05 0.35 -0.51 4.44 4.30 1avzA1 PRO 131 HB2 -0.01 0.00 0.05 -0.04 2.28 2.28 1avzA1 PRO 131 HB3 -0.01 0.02 0.10 -0.04 2.02 2.09 1avzA1 PRO 131 HG2 0.02 0.03 -0.02 -0.04 2.03 2.01 1avzA1 PRO 131 HG3 0.01 0.01 0.06 -0.04 2.03 2.06 1avzA1 PRO 131 HD2 0.04 0.14 0.39 -0.04 3.68 4.21 1avzA1 PRO 131 HD3 0.02 0.04 0.10 -0.04 3.65 3.77 1avzA1 GLY 132 H -0.04 0.10 0.13 -0.55 8.43 8.08 1avzA1 GLY 132 HA2 -0.03 -0.01 0.33 -0.51 4.01 3.79 1avzA1 GLY 132 HA3 -0.01 0.20 0.84 -0.51 4.01 4.52 1avzA1 VAL 133 H -0.08 0.08 0.14 -0.55 8.24 7.84 1avzA1 VAL 133 HA -0.22 0.24 0.56 -0.75 4.13 3.96 1avzA1 VAL 133 HB -0.60 -0.03 0.02 -0.04 2.12 1.48 1avzA1 VAL 133 HG13 -0.28 -0.01 -0.15 -0.04 0.97 0.49 1avzA1 VAL 133 HG23 -0.02 -0.01 0.08 -0.04 0.95 0.96 1avzA1 ARG 134 H -0.31 0.65 0.31 -0.55 8.46 8.56 1avzA1 ARG 134 HA -0.16 0.27 0.82 -0.75 4.34 4.52 1avzA1 ARG 134 HB2 -0.35 -0.05 0.27 -0.04 1.90 1.74 1avzA1 ARG 134 HB3 -0.12 -0.12 0.11 -0.04 1.80 1.62 1avzA1 ARG 134 HG2 -0.23 -0.14 -0.02 -0.04 1.67 1.24 1avzA1 ARG 134 HG3 -0.10 0.65 0.06 -0.04 1.67 2.24 1avzA1 ARG 134 HD2 -0.16 0.10 -0.52 -0.04 3.22 2.60 1avzA1 ARG 134 HD3 -0.22 -0.03 -0.04 -0.04 3.22 2.88 1avzA1 TYR 135 H -0.10 0.28 0.04 -0.55 8.29 7.95 1avzA1 TYR 135 HA 0.18 0.11 0.52 -0.75 4.56 4.62 1avzA1 TYR 135 HB2 0.21 0.00 -0.01 -0.04 3.06 3.22 1avzA1 TYR 135 HB3 0.18 -0.00 -0.03 -0.04 2.98 3.10 1avzA1 TYR 135 HD2 0.13 0.05 -0.09 -0.04 7.15 7.19 1avzA1 TYR 135 HE2 0.06 0.02 -0.08 -0.04 6.85 6.81 1avzA1 PRO 136 HA 0.15 0.03 0.27 -0.51 4.44 4.38 1avzA1 PRO 136 HB2 0.51 -0.03 0.04 -0.04 2.28 2.76 1avzA1 PRO 136 HB3 0.69 0.03 0.12 -0.04 2.02 2.83 1avzA1 PRO 136 HG2 0.28 -0.06 0.09 -0.04 2.03 2.29 1avzA1 PRO 136 HG3 0.21 0.19 0.17 -0.04 2.03 2.56 1avzA1 PRO 136 HD2 0.37 -0.08 0.23 -0.04 3.68 4.16 1avzA1 PRO 136 HD3 0.38 0.30 0.44 -0.04 3.65 4.73 1avzA1 LEU 137 H 0.09 0.40 0.25 -0.55 8.37 8.57 1avzA1 LEU 137 HA 0.52 0.10 0.55 -0.75 4.35 4.76 1avzA1 LEU 137 HB2 0.10 -0.08 0.11 -0.04 1.64 1.73 1avzA1 LEU 137 HB3 0.27 -0.02 0.09 -0.04 1.64 1.93 1avzA1 LEU 137 HG -0.14 0.39 0.10 -0.04 1.64 1.95 1avzA1 LEU 137 HD13 -0.44 -0.03 0.03 -0.04 0.93 0.45 1avzA1 LEU 137 HD23 -0.03 0.00 -0.15 -0.04 0.89 0.68 1avzA1 THR 138 H 0.25 0.02 -0.02 -0.55 8.28 7.98 1avzA1 THR 138 HA 0.27 0.11 0.61 -0.75 4.39 4.63 1avzA1 THR 138 HB 0.32 -0.03 0.18 -0.04 4.32 4.75 1avzA1 THR 138 HG23 0.16 -0.04 -0.26 -0.04 1.22 1.04 1avzA1 PHE 139 H 0.19 0.20 0.16 -0.55 8.34 8.34 1avzA1 PHE 139 HA -0.26 0.11 0.41 -0.75 4.62 4.13 1avzA1 PHE 139 HB2 -0.49 0.06 0.13 -0.04 3.15 2.80 1avzA1 PHE 139 HB3 0.05 -0.08 0.14 -0.04 3.06 3.14 1avzA1 PHE 139 HD2 -0.20 0.00 -0.03 -0.04 7.28 7.01 1avzA1 PHE 139 HE2 -0.16 -0.04 -0.44 -0.04 7.38 6.70 1avzA1 PHE 139 HZ -0.06 0.07 -0.28 -0.04 7.32 7.00 1avzA1 GLY 140 H -0.12 0.28 0.04 -0.55 8.43 8.08 1avzA1 GLY 140 HA2 -0.67 -0.02 0.25 -0.51 4.01 3.06 1avzA1 GLY 140 HA3 -0.46 0.18 0.82 -0.51 4.01 4.04 1avzA1 TRP 141 H 0.20 0.64 -0.17 -0.55 7.97 8.09 1avzA1 TRP 141 HA -0.03 0.09 0.56 -0.75 4.62 4.48 1avzA1 TRP 141 HB2 0.16 0.00 0.03 -0.04 3.23 3.38 1avzA1 TRP 141 HB3 0.16 0.14 0.20 -0.04 3.23 3.69 1avzA1 TRP 141 HD1 0.22 0.01 0.01 -0.04 7.22 7.42 1avzA1 TRP 141 HE1 0.72 0.00 -0.13 -0.04 10.20 10.75 1avzA1 TRP 141 HE3 0.04 0.11 0.04 -0.04 7.59 7.74 1avzA1 TRP 141 HZ2 0.15 -0.01 -0.10 -0.04 7.44 7.45 1avzA1 TRP 141 HZ3 0.21 0.01 -0.19 -0.04 7.13 7.13 1avzA1 TRP 141 HH2 0.08 0.01 -0.10 -0.04 7.19 7.14 1avzA1 CYS 142 H -0.44 0.20 -0.01 -0.55 8.50 7.70 1avzA1 CYS 142 HA -0.40 0.22 0.63 -0.75 4.58 4.28 1avzA1 CYS 142 HB2 -1.10 0.00 0.02 -0.04 2.97 1.86 1avzA1 CYS 142 HB3 -0.92 -0.05 -0.10 -0.04 2.97 1.86 1avzA1 TYR 143 H -0.83 0.24 -0.59 -0.55 8.29 6.56 1avzA1 TYR 143 HA -0.22 0.25 0.93 -0.75 4.56 4.76 1avzA1 TYR 143 HB2 -1.11 -0.04 -0.08 -0.04 3.06 1.79 1avzA1 TYR 143 HB3 0.26 0.03 -0.10 -0.04 2.98 3.12 1avzA1 TYR 143 HD2 -1.21 -0.06 -0.29 -0.04 7.15 5.56 1avzA1 TYR 143 HE2 0.02 -0.02 -0.15 -0.04 6.85 6.66 1avzA1 LYS 144 H 0.19 0.43 0.31 -0.55 8.42 8.80 1avzA1 LYS 144 HA 0.21 0.26 0.77 -0.75 4.32 4.80 1avzA1 LYS 144 HB2 -0.02 0.01 -0.11 -0.04 1.87 1.70 1avzA1 LYS 144 HB3 0.17 -0.00 -0.14 -0.04 1.79 1.78 1avzA1 LYS 144 HG2 0.06 0.18 -0.01 -0.04 1.46 1.64 1avzA1 LYS 144 HG3 0.00 -0.03 -0.33 -0.04 1.46 1.06 1avzA1 LYS 144 HD2 0.06 -0.02 -0.19 -0.04 1.69 1.51 1avzA1 LYS 144 HD3 0.21 -0.03 -0.13 -0.04 1.68 1.69 1avzA1 LYS 144 HE2 0.06 0.02 -0.16 -0.04 2.99 2.87 1avzA1 LYS 144 HE3 0.05 0.01 -0.14 -0.04 2.99 2.87 1avzA1 LEU 145 H -0.29 0.46 0.24 -0.55 8.37 8.23 1avzA1 LEU 145 HA -0.37 0.25 0.82 -0.75 4.35 4.30 1avzA1 LEU 145 HB2 -0.53 -0.02 0.15 -0.04 1.64 1.20 1avzA1 LEU 145 HB3 -0.63 -0.02 -0.10 -0.04 1.64 0.86 1avzA1 LEU 145 HG -1.36 0.01 -0.14 -0.04 1.64 0.11 1avzA1 LEU 145 HD13 -1.33 -0.00 -0.08 -0.04 0.93 -0.53 1avzA1 LEU 145 HD23 -1.41 0.02 -0.26 -0.04 0.89 -0.81 1avzA1 VAL 146 H -0.14 0.69 0.22 -0.55 8.24 8.46 1avzA1 VAL 146 HA -0.12 0.14 0.85 -0.75 4.13 4.25 1avzA1 VAL 146 HB -0.03 0.06 0.05 -0.04 2.12 2.17 1avzA1 VAL 146 HG13 -0.02 0.02 -0.16 -0.04 0.97 0.78 1avzA1 VAL 146 HG23 -0.02 -0.01 -0.18 -0.04 0.95 0.70 1avzA1 PRO 147 HA -0.07 0.25 0.49 -0.51 4.44 4.60 1avzA1 PRO 147 HB2 -0.04 -0.01 -0.03 -0.04 2.28 2.16 1avzA1 PRO 147 HB3 -0.07 0.05 -0.05 -0.04 2.02 1.91 1avzA1 PRO 147 HG2 -0.04 0.02 0.09 -0.04 2.03 2.06 1avzA1 PRO 147 HG3 -0.05 -0.07 -0.01 -0.04 2.03 1.86 1avzA1 PRO 147 HD2 -0.09 0.03 0.12 -0.04 3.68 3.70 1avzA1 PRO 147 HD3 -0.12 0.31 -0.16 -0.04 3.65 3.65 1avzA1 VAL 148 H -0.04 0.61 0.23 -0.55 8.24 8.49 1avzA1 VAL 148 HA -0.01 0.05 0.16 -0.75 4.13 3.58 1avzA1 VAL 148 HB -0.00 -0.02 0.03 -0.04 2.12 2.09 1avzA1 VAL 148 HG13 -0.00 0.02 0.07 -0.04 0.97 1.02 1avzA1 VAL 148 HG23 -0.01 0.05 -0.47 -0.04 0.95 0.48 1avzA1 GLU 179 HA -0.03 -0.05 0.34 -0.75 4.29 3.80 1avzA1 GLU 179 HB2 -0.03 -0.00 0.09 -0.04 2.09 2.11 1avzA1 GLU 179 HB3 -0.04 -0.02 0.13 -0.04 1.99 2.02 1avzA1 GLU 179 HG2 -0.06 0.03 -0.14 -0.04 2.34 2.13 1avzA1 GLU 179 HG3 -0.03 0.01 -0.01 -0.04 2.34 2.27 1avzA1 VAL 180 H -0.03 0.07 0.18 -0.55 8.24 7.91 1avzA1 VAL 180 HA -0.03 0.03 0.67 -0.75 4.13 4.04 1avzA1 VAL 180 HB -0.02 -0.09 0.32 -0.04 2.12 2.29 1avzA1 VAL 180 HG13 -0.02 0.03 0.06 -0.04 0.97 0.99 1avzA1 VAL 180 HG23 -0.02 0.00 -0.15 -0.04 0.95 0.75 1avzA1 LEU 181 H -0.06 0.12 0.30 -0.55 8.37 8.18 1avzA1 LEU 181 HA -0.11 0.25 0.87 -0.75 4.35 4.61 1avzA1 LEU 181 HB2 -0.24 -0.11 -0.02 -0.04 1.64 1.23 1avzA1 LEU 181 HB3 -0.31 -0.06 -0.16 -0.04 1.64 1.06 1avzA1 LEU 181 HG -0.13 0.14 -0.03 -0.04 1.64 1.59 1avzA1 LEU 181 HD13 -0.36 -0.03 -0.09 -0.04 0.93 0.41 1avzA1 LEU 181 HD23 -0.13 -0.01 -0.39 -0.04 0.89 0.32 1avzA1 GLU 182 H -0.14 0.45 0.20 -0.55 8.60 8.57 1avzA1 GLU 182 HA -0.08 0.08 0.84 -0.75 4.29 4.38 1avzA1 GLU 182 HB2 0.08 0.19 -0.37 -0.04 2.09 1.95 1avzA1 GLU 182 HB3 0.01 -0.05 -0.21 -0.04 1.99 1.70 1avzA1 GLU 182 HG2 -0.01 0.04 -0.05 -0.04 2.34 2.28 1avzA1 GLU 182 HG3 0.02 -0.09 -0.06 -0.04 2.34 2.17 1avzA1 TRP 183 H 0.28 0.58 0.18 -0.55 7.97 8.46 1avzA1 TRP 183 HA -0.01 0.10 0.56 -0.75 4.62 4.52 1avzA1 TRP 183 HB2 0.02 0.26 0.23 -0.04 3.23 3.69 1avzA1 TRP 183 HB3 0.01 -0.10 -0.10 -0.04 3.23 3.00 1avzA1 TRP 183 HD1 0.13 -0.04 -0.13 -0.04 7.22 7.14 1avzA1 TRP 183 HE1 0.49 -0.01 -0.12 -0.04 10.20 10.52 1avzA1 TRP 183 HE3 0.04 0.20 -0.13 -0.04 7.59 7.65 1avzA1 TRP 183 HZ2 0.24 -0.02 -0.04 -0.04 7.44 7.58 1avzA1 TRP 183 HZ3 0.01 0.13 -0.05 -0.04 7.13 7.18 1avzA1 TRP 183 HH2 0.01 -0.16 -0.16 -0.04 7.19 6.84 1avzA1 ARG 184 H 0.32 0.39 0.33 -0.55 8.46 8.95 1avzA1 ARG 184 HA 0.25 0.01 0.79 -0.75 4.34 4.64 1avzA1 ARG 184 HB2 0.08 -0.02 0.05 -0.04 1.90 1.97 1avzA1 ARG 184 HB3 0.10 0.03 -0.06 -0.04 1.80 1.83 1avzA1 ARG 184 HG2 0.09 0.17 -0.55 -0.04 1.67 1.33 1avzA1 ARG 184 HG3 0.04 -0.04 -0.08 -0.04 1.67 1.55 1avzA1 ARG 184 HD2 0.08 -0.03 0.01 -0.04 3.22 3.24 1avzA1 ARG 184 HD3 0.12 -0.04 0.14 -0.04 3.22 3.41 1avzA1 PHE 185 H 0.30 0.11 0.13 -0.55 8.34 8.34 1avzA1 PHE 185 HA -0.56 0.29 0.67 -0.75 4.62 4.26 1avzA1 PHE 185 HB2 -0.40 -0.01 0.06 -0.04 3.15 2.76 1avzA1 PHE 185 HB3 -0.09 -0.02 0.15 -0.04 3.06 3.06 1avzA1 PHE 185 HD2 -0.47 -0.01 -0.26 -0.04 7.28 6.51 1avzA1 PHE 185 HE2 -0.08 -0.03 -0.14 -0.04 7.38 7.08 1avzA1 PHE 185 HZ 0.04 0.00 -0.06 -0.04 7.32 7.26 1avzA1 ASP 186 H -0.72 0.69 0.16 -0.55 8.40 7.98 1avzA1 ASP 186 HA -0.01 0.09 0.66 -0.75 4.63 4.62 1avzA1 ASP 186 HB2 0.00 0.14 -0.16 -0.04 2.71 2.65 1avzA1 ASP 186 HB3 -0.08 0.04 0.07 -0.04 2.70 2.70 1avzA1 SER 187 H -0.07 0.24 0.06 -0.55 8.46 8.14 1avzA1 SER 187 HA -0.45 0.09 0.44 -0.75 4.49 3.82 1avzA1 SER 187 HB2 0.11 0.04 0.09 -0.04 3.95 4.15 1avzA1 SER 187 HB3 0.26 0.06 0.09 -0.04 3.93 4.29 1avzA1 ARG 188 H 0.01 0.09 -0.46 -0.55 8.46 7.55 1avzA1 ARG 188 HA 0.31 0.10 0.43 -0.75 4.34 4.43 1avzA1 ARG 188 HB2 0.05 0.03 0.02 -0.04 1.90 1.95 1avzA1 ARG 188 HB3 0.13 0.02 0.00 -0.04 1.80 1.91 1avzA1 ARG 188 HG2 0.14 0.03 0.01 -0.04 1.67 1.82 1avzA1 ARG 188 HG3 0.09 -0.05 -0.00 -0.04 1.67 1.66 1avzA1 ARG 188 HD2 -0.01 0.02 -0.02 -0.04 3.22 3.16 1avzA1 ARG 188 HD3 0.03 0.03 -0.01 -0.04 3.22 3.22 1avzA1 LEU 189 H -0.06 0.44 -0.24 -0.55 8.37 7.96 1avzA1 LEU 189 HA 0.10 0.15 0.45 -0.75 4.35 4.29 1avzA1 LEU 189 HB2 -0.16 0.00 0.02 -0.04 1.64 1.46 1avzA1 LEU 189 HB3 0.03 0.06 0.10 -0.04 1.64 1.78 1avzA1 LEU 189 HG -0.03 -0.04 0.08 -0.04 1.64 1.61 1avzA1 LEU 189 HD13 -0.06 0.03 -0.22 -0.04 0.93 0.64 1avzA1 LEU 189 HD23 0.14 -0.02 -0.00 -0.04 0.89 0.98 1avzA1 ALA 190 H -0.22 0.39 -0.50 -0.55 8.40 7.51 1avzA1 ALA 190 HA -0.54 0.01 0.49 -0.75 4.34 3.54 1avzA1 ALA 190 HB3 -0.62 0.02 0.05 -0.04 1.41 0.82 1avzA1 PHE 191 H 0.03 0.42 -0.32 -0.55 8.34 7.91 1avzA1 PHE 191 HA 0.07 0.14 0.80 -0.75 4.62 4.87 1avzA1 PHE 191 HB2 0.12 0.07 0.12 -0.04 3.15 3.42 1avzA1 PHE 191 HB3 -0.10 -0.04 0.03 -0.04 3.06 2.90 1avzA1 PHE 191 HD2 0.03 -0.00 -0.01 -0.04 7.28 7.26 1avzA1 PHE 191 HE2 0.03 -0.02 -0.06 -0.04 7.38 7.29 1avzA1 PHE 191 HZ 0.04 -0.02 -0.05 -0.04 7.32 7.24 1avzA1 HIS 192 H 0.35 0.44 0.16 -0.55 8.41 8.82 1avzA1 HIS 192 HA 0.14 0.17 0.87 -0.75 4.63 5.06 1avzA1 HIS 192 HB2 0.08 -0.03 0.06 -0.04 3.26 3.32 1avzA1 HIS 192 HB3 0.04 -0.03 -0.01 -0.04 3.20 3.16 1avzA1 HIS 192 HD2 0.03 0.01 -0.03 -0.04 6.97 6.93 1avzA1 HIS 192 HE1 0.06 -0.01 -0.05 -0.04 7.75 7.70 1avzA1 HIS 193 H 0.05 0.22 -0.03 -0.55 8.41 8.11 1avzA1 HIS 193 HA 0.09 0.24 0.71 -0.75 4.63 4.91 1avzA1 HIS 193 HB2 -0.82 0.05 0.03 -0.04 3.26 2.49 1avzA1 HIS 193 HB3 -0.35 -0.03 0.16 -0.04 3.20 2.94 1avzA1 HIS 193 HD2 -0.03 -0.17 -0.24 -0.04 6.97 6.48 1avzA1 HIS 193 HE1 -0.10 -0.01 0.04 -0.04 7.75 7.64 1avzA1 VAL 194 H 0.10 0.45 -0.34 -0.55 8.24 7.90 1avzA1 VAL 194 HA -0.05 0.02 0.39 -0.75 4.13 3.73 1avzA1 VAL 194 HB -0.17 0.01 0.02 -0.04 2.12 1.94 1avzA1 VAL 194 HG13 -0.21 0.05 0.00 -0.04 0.97 0.77 1avzA1 VAL 194 HG23 -0.64 0.01 -0.07 -0.04 0.95 0.22 1avzA1 ALA 195 H 0.25 0.22 -0.32 -0.55 8.40 8.00 1avzA1 ALA 195 HA 0.37 0.04 0.29 -0.75 4.34 4.29 1avzA1 ALA 195 HB3 0.45 0.02 -0.16 -0.04 1.41 1.67 1avzA1 ARG 196 H -0.03 0.04 -0.92 -0.55 8.46 7.00 1avzA1 ARG 196 HA 0.06 0.17 0.51 -0.75 4.34 4.33 1avzA1 ARG 196 HB2 -1.85 0.05 -0.22 -0.04 1.90 -0.16 1avzA1 ARG 196 HB3 -0.80 0.15 -0.02 -0.04 1.80 1.09 1avzA1 ARG 196 HG2 -0.41 -0.03 -0.24 -0.04 1.67 0.95 1avzA1 ARG 196 HG3 -0.40 0.02 -0.05 -0.04 1.67 1.19 1avzA1 ARG 196 HD2 -1.44 0.04 -0.06 -0.04 3.22 1.72 1avzA1 ARG 196 HD3 -1.13 -0.05 -0.05 -0.04 3.22 1.94 1avzA1 GLU 197 H -0.08 0.12 0.11 -0.55 8.60 8.20 1avzA1 GLU 197 HA -0.07 0.06 0.45 -0.75 4.29 3.98 1avzA1 GLU 197 HB2 -0.05 0.00 0.21 -0.04 2.09 2.21 1avzA1 GLU 197 HB3 -0.04 0.01 0.07 -0.04 1.99 1.99 1avzA1 GLU 197 HG2 -0.04 0.02 0.01 -0.04 2.34 2.30 1avzA1 GLU 197 HG3 -0.06 0.06 -0.05 -0.04 2.34 2.25 1avzA1 LEU 198 H -0.01 0.34 -0.04 -0.55 8.37 8.12 1avzA1 LEU 198 HA -0.09 0.09 0.38 -0.75 4.35 3.97 1avzA1 LEU 198 HB2 0.05 0.19 0.15 -0.04 1.64 1.99 1avzA1 LEU 198 HB3 -0.24 0.04 -0.13 -0.04 1.64 1.27 1avzA1 LEU 198 HG -0.04 0.01 -0.02 -0.04 1.64 1.56 1avzA1 LEU 198 HD13 -0.06 -0.01 -0.07 -0.04 0.93 0.75 1avzA1 LEU 198 HD23 0.11 -0.01 -0.06 -0.04 0.89 0.90 1avzA1 HIS 199 H 0.23 0.09 -0.41 -0.55 8.41 7.78 1avzA1 HIS 199 HA 0.14 0.21 0.87 -0.75 4.63 5.10 1avzA1 HIS 199 HB2 0.45 0.16 0.18 -0.04 3.26 4.01 1avzA1 HIS 199 HB3 0.48 -0.11 0.17 -0.04 3.20 3.70 1avzA1 HIS 199 HD2 0.17 -0.05 0.02 -0.04 6.97 7.06 1avzA1 HIS 199 HE1 0.15 0.07 -0.07 -0.04 7.75 7.86 1avzA1 PRO 200 HA 0.36 0.06 0.20 -0.51 4.44 4.55 1avzA1 PRO 200 HB2 0.06 -0.02 0.03 -0.04 2.28 2.31 1avzA1 PRO 200 HB3 0.04 0.16 0.09 -0.04 2.02 2.27 1avzA1 PRO 200 HG2 0.03 -0.06 -0.00 -0.04 2.03 1.96 1avzA1 PRO 200 HG3 0.02 0.03 0.01 -0.04 2.03 2.05 1avzA1 PRO 200 HD2 0.04 0.14 -0.01 -0.04 3.68 3.81 1avzA1 PRO 200 HD3 0.03 0.29 -0.39 -0.04 3.65 3.54 1avzA1 GLU 201 H -0.00 0.10 -0.44 -0.55 8.60 7.71 1avzA1 GLU 201 HA -0.08 0.04 0.31 -0.75 4.29 3.81 1avzA1 GLU 201 HB2 -0.66 0.03 0.03 -0.04 2.09 1.45 1avzA1 GLU 201 HB3 -0.25 -0.02 0.04 -0.04 1.99 1.73 1avzA1 GLU 201 HG2 -0.13 -0.00 0.02 -0.04 2.34 2.18 1avzA1 GLU 201 HG3 -0.07 -0.01 0.02 -0.04 2.34 2.24 1avzA1 TYR 202 H -0.40 0.34 -0.03 -0.55 8.29 7.64 1avzA1 TYR 202 HA -0.24 0.01 0.39 -0.75 4.56 3.96 1avzA1 TYR 202 HB2 -1.03 0.12 0.04 -0.04 3.06 2.15 1avzA1 TYR 202 HB3 -0.52 -0.04 0.16 -0.04 2.98 2.54 1avzA1 TYR 202 HD2 -0.04 0.14 0.10 -0.04 7.15 7.32 1avzA1 TYR 202 HE2 -0.09 -0.03 0.05 -0.04 6.85 6.75 1avzA1 PHE 203 H 0.01 0.46 -0.92 -0.55 8.34 7.34 1avzA1 PHE 203 HA 0.04 0.15 0.67 -0.75 4.62 4.73 1avzA1 PHE 203 HB2 -0.03 0.04 0.03 -0.04 3.15 3.15 1avzA1 PHE 203 HB3 -0.01 -0.07 0.04 -0.04 3.06 2.97 1avzA1 PHE 203 HD2 0.05 -0.01 -0.10 -0.04 7.28 7.18 1avzA1 PHE 203 HE2 0.22 0.25 0.05 -0.04 7.38 7.85 1avzA1 PHE 203 HZ 0.21 -0.02 -0.07 -0.04 7.32 7.40