============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 16 rings ring int. center anis. iso. HIS 15 0.900 -3.154 31.460 61.549 -99.200 -91.000 TYR 25 0.840 -0.201 19.245 67.332 -99.200 -91.000 HIS 30 0.900 15.451 30.829 73.812 -99.200 -91.000 HIS 34 0.900 21.657 30.945 74.213 -99.200 -91.000 HIS 38 0.900 7.281 36.549 77.598 -99.200 -91.000 PHE 39 1.000 5.566 26.738 74.123 -99.200 -91.000 TYR 41 0.840 0.211 27.197 73.638 -99.200 -91.000 HIS 54 0.900 4.265 19.755 84.688 -99.200 -91.000 HIS 80 0.900 18.655 14.395 67.272 -99.200 -91.000 PHE 86 1.000 6.746 14.413 71.685 -99.200 -91.000 TYR 89 0.840 -2.256 13.804 81.595 -99.200 -91.000 HIS 90 0.900 3.779 17.590 73.753 -99.200 -91.000 PHE 95 1.000 11.893 20.123 65.432 -99.200 -91.000 PHE 107 1.000 17.335 39.037 69.487 -99.200 -91.000 TYR 111 0.840 9.377 24.546 69.183 -99.200 -91.000 PHE 121 1.000 6.993 20.128 58.933 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2w3dA1 GLY 58 HA2 0.05 -0.14 0.20 -0.51 4.01 3.61 2w3dA1 GLY 58 HA3 0.06 -0.01 0.14 -0.51 4.01 3.70 2w3dA1 ALA 59 H 0.05 -0.00 0.03 -0.55 8.40 7.93 2w3dA1 ALA 59 HA 0.12 0.17 0.40 -0.75 4.34 4.27 2w3dA1 ALA 59 HB3 0.02 -0.01 0.07 -0.04 1.41 1.45 2w3dA1 ASP 61 HA -0.03 0.05 0.23 -0.75 4.63 4.13 2w3dA1 ASP 61 HB2 -0.02 0.15 0.15 -0.04 2.71 2.94 2w3dA1 ASP 61 HB3 -0.04 -0.03 0.14 -0.04 2.70 2.74 2w3dA1 PRO 62 HA -0.04 0.07 0.36 -0.51 4.44 4.31 2w3dA1 PRO 62 HB2 -0.03 0.01 0.05 -0.04 2.28 2.27 2w3dA1 PRO 62 HB3 -0.03 0.04 0.09 -0.04 2.02 2.08 2w3dA1 PRO 62 HG2 -0.02 0.05 0.07 -0.04 2.03 2.10 2w3dA1 PRO 62 HG3 -0.02 0.07 0.06 -0.04 2.03 2.10 2w3dA1 PRO 62 HD2 -0.02 0.08 0.17 -0.04 3.68 3.86 2w3dA1 PRO 62 HD3 -0.02 0.22 0.14 -0.04 3.65 3.94 2w3dA1 ASP 63 H -0.03 0.16 -0.15 -0.55 8.40 7.83 2w3dA1 ASP 63 HA -0.03 0.07 0.53 -0.75 4.63 4.45 2w3dA1 ASP 63 HB2 -0.03 0.03 0.05 -0.04 2.71 2.72 2w3dA1 ASP 63 HB3 -0.03 0.04 -0.02 -0.04 2.70 2.65 2w3dA1 LEU 64 H -0.05 0.16 -0.17 -0.55 8.37 7.77 2w3dA1 LEU 64 HA -0.05 0.04 0.49 -0.75 4.35 4.08 2w3dA1 LEU 64 HB2 -0.05 -0.01 0.08 -0.04 1.64 1.62 2w3dA1 LEU 64 HB3 -0.07 0.22 0.13 -0.04 1.64 1.88 2w3dA1 LEU 64 HG -0.07 -0.03 -0.21 -0.04 1.64 1.29 2w3dA1 LEU 64 HD13 -0.06 0.01 -0.15 -0.04 0.93 0.69 2w3dA1 LEU 64 HD23 -0.04 0.03 -0.05 -0.04 0.89 0.79 2w3dA1 GLU 65 H -0.07 0.67 -0.05 -0.55 8.60 8.60 2w3dA1 GLU 65 HA -0.09 0.03 0.37 -0.75 4.29 3.85 2w3dA1 GLU 65 HB2 -0.10 0.07 0.07 -0.04 2.09 2.09 2w3dA1 GLU 65 HB3 -0.07 0.05 0.13 -0.04 1.99 2.06 2w3dA1 GLU 65 HG2 -0.07 -0.01 -0.13 -0.04 2.34 2.09 2w3dA1 GLU 65 HG3 -0.08 -0.07 -0.06 -0.04 2.34 2.09 2w3dA1 ALA 66 H -0.05 0.54 -0.12 -0.55 8.40 8.21 2w3dA1 ALA 66 HA -0.05 -0.01 0.38 -0.75 4.34 3.90 2w3dA1 ALA 66 HB3 -0.04 0.02 0.12 -0.04 1.41 1.47 2w3dA1 THR 67 H -0.05 0.51 -0.25 -0.55 8.28 7.94 2w3dA1 THR 67 HA -0.03 -0.01 0.40 -0.75 4.39 3.99 2w3dA1 THR 67 HB -0.05 0.12 0.16 -0.04 4.32 4.51 2w3dA1 THR 67 HG23 -0.04 -0.02 -0.11 -0.04 1.22 1.01 2w3dA1 LEU 68 H -0.05 0.68 -0.07 -0.55 8.37 8.38 2w3dA1 LEU 68 HA -0.05 0.01 0.46 -0.75 4.35 4.02 2w3dA1 LEU 68 HB2 -0.06 0.09 0.12 -0.04 1.64 1.75 2w3dA1 LEU 68 HB3 -0.05 -0.04 -0.00 -0.04 1.64 1.50 2w3dA1 LEU 68 HG -0.05 0.23 0.06 -0.04 1.64 1.84 2w3dA1 LEU 68 HD13 -0.03 -0.00 -0.09 -0.04 0.93 0.76 2w3dA1 LEU 68 HD23 -0.04 -0.01 -0.04 -0.04 0.89 0.75 2w3dA1 ARG 69 H -0.06 0.63 -0.11 -0.55 8.46 8.36 2w3dA1 ARG 69 HA -0.07 0.01 0.44 -0.75 4.34 3.96 2w3dA1 ARG 69 HB2 -0.07 0.10 0.12 -0.04 1.90 2.01 2w3dA1 ARG 69 HB3 -0.08 -0.06 0.03 -0.04 1.80 1.65 2w3dA1 ARG 69 HG2 -0.12 -0.06 0.03 -0.04 1.67 1.47 2w3dA1 ARG 69 HG3 -0.09 0.25 0.07 -0.04 1.67 1.86 2w3dA1 ARG 69 HD2 -0.09 -0.02 -0.04 -0.04 3.22 3.03 2w3dA1 ARG 69 HD3 -0.11 -0.03 0.02 -0.04 3.22 3.05 2w3dA1 ALA 70 H -0.04 0.51 -0.21 -0.55 8.40 8.12 2w3dA1 ALA 70 HA 0.02 -0.01 0.44 -0.75 4.34 4.03 2w3dA1 ALA 70 HB3 -0.01 0.04 0.11 -0.04 1.41 1.50 2w3dA1 ILE 71 H -0.02 0.54 -0.16 -0.55 8.25 8.05 2w3dA1 ILE 71 HA -0.02 -0.02 0.48 -0.75 4.18 3.87 2w3dA1 ILE 71 HB -0.03 0.13 0.17 -0.04 1.89 2.11 2w3dA1 ILE 71 HG12 -0.02 -0.08 0.02 -0.04 1.49 1.37 2w3dA1 ILE 71 HG13 -0.03 0.07 0.04 -0.04 1.21 1.26 2w3dA1 ILE 71 HG23 -0.03 -0.01 -0.16 -0.04 0.93 0.68 2w3dA1 ILE 71 HD13 -0.03 0.01 -0.13 -0.04 0.88 0.68 2w3dA1 VAL 72 H -0.03 0.60 -0.11 -0.55 8.24 8.15 2w3dA1 VAL 72 HA -0.05 0.01 0.41 -0.75 4.13 3.74 2w3dA1 VAL 72 HB -0.06 0.09 0.04 -0.04 2.12 2.15 2w3dA1 VAL 72 HG13 -0.06 -0.03 -0.31 -0.04 0.97 0.53 2w3dA1 VAL 72 HG23 -0.09 0.05 -0.05 -0.04 0.95 0.81 2w3dA1 HIS 73 H 0.07 0.60 -0.21 -0.55 8.41 8.33 2w3dA1 HIS 73 HA -0.03 0.01 0.41 -0.75 4.63 4.26 2w3dA1 HIS 73 HB2 -0.04 0.02 0.09 -0.04 3.26 3.28 2w3dA1 HIS 73 HB3 -0.04 0.10 0.13 -0.04 3.20 3.36 2w3dA1 HIS 73 HD2 -0.02 0.02 -0.12 -0.04 6.97 6.80 2w3dA1 HIS 73 HE1 -0.02 -0.00 -0.00 -0.04 7.75 7.68 2w3dA1 SER 74 H -0.00 0.54 -0.17 -0.55 8.46 8.28 2w3dA1 SER 74 HA -0.18 0.03 0.55 -0.75 4.49 4.13 2w3dA1 SER 74 HB2 -0.04 -0.07 0.04 -0.04 3.95 3.84 2w3dA1 SER 74 HB3 0.00 0.02 0.08 -0.04 3.93 3.99 2w3dA1 ALA 75 H -0.05 0.67 -0.05 -0.55 8.40 8.42 2w3dA1 ALA 75 HA -0.05 -0.01 0.48 -0.75 4.34 4.00 2w3dA1 ALA 75 HB3 -0.06 0.01 0.05 -0.04 1.41 1.37 2w3dA1 THR 76 H -0.07 0.65 -0.17 -0.55 8.28 8.14 2w3dA1 THR 76 HA -0.02 -0.05 0.26 -0.75 4.39 3.83 2w3dA1 THR 76 HB -0.08 0.04 0.09 -0.04 4.32 4.33 2w3dA1 THR 76 HG23 -0.00 -0.01 -0.32 -0.04 1.22 0.85 2w3dA1 SER 77 H -0.23 0.61 -0.11 -0.55 8.46 8.19 2w3dA1 SER 77 HA -0.10 0.04 0.33 -0.75 4.49 4.00 2w3dA1 SER 77 HB2 -0.41 -0.00 0.13 -0.04 3.95 3.62 2w3dA1 SER 77 HB3 -0.30 0.06 0.20 -0.04 3.93 3.85 2w3dA1 LEU 78 H -0.09 0.67 -0.11 -0.55 8.37 8.30 2w3dA1 LEU 78 HA -0.03 0.02 0.38 -0.75 4.35 3.96 2w3dA1 LEU 78 HB2 -0.04 0.25 0.15 -0.04 1.64 1.96 2w3dA1 LEU 78 HB3 -0.02 -0.09 0.01 -0.04 1.64 1.50 2w3dA1 LEU 78 HG -0.05 -0.01 0.06 -0.04 1.64 1.59 2w3dA1 LEU 78 HD13 -0.03 -0.02 -0.04 -0.04 0.93 0.81 2w3dA1 LEU 78 HD23 -0.02 -0.02 0.01 -0.04 0.89 0.82 2w3dA1 VAL 79 H -0.01 0.51 -0.26 -0.55 8.24 7.93 2w3dA1 VAL 79 HA 0.06 0.03 0.67 -0.75 4.13 4.13 2w3dA1 VAL 79 HB 0.02 0.33 0.09 -0.04 2.12 2.52 2w3dA1 VAL 79 HG13 0.22 -0.05 -0.02 -0.04 0.97 1.07 2w3dA1 VAL 79 HG23 -0.00 -0.04 -0.01 -0.04 0.95 0.85 2w3dA1 ASP 80 H 0.01 0.31 -0.45 -0.55 8.40 7.72 2w3dA1 ASP 80 HA -0.00 0.14 0.33 -0.75 4.63 4.34 2w3dA1 ASP 80 HB2 0.01 0.05 0.03 -0.04 2.71 2.76 2w3dA1 ASP 80 HB3 -0.01 -0.14 0.23 -0.04 2.70 2.74 2w3dA1 ALA 81 H 0.08 0.39 -0.11 -0.55 8.40 8.21 2w3dA1 ALA 81 HA 0.16 -0.01 0.45 -0.75 4.34 4.20 2w3dA1 ALA 81 HB3 0.19 0.01 -0.01 -0.04 1.41 1.55 2w3dA1 ARG 82 H 0.01 0.52 0.23 -0.55 8.46 8.66 2w3dA1 ARG 82 HA -0.18 0.02 0.63 -0.75 4.34 4.05 2w3dA1 ARG 82 HB2 -0.19 0.02 0.21 -0.04 1.90 1.89 2w3dA1 ARG 82 HB3 -0.27 0.03 0.24 -0.04 1.80 1.76 2w3dA1 ARG 82 HG2 -0.68 -0.02 0.01 -0.04 1.67 0.93 2w3dA1 ARG 82 HG3 -1.53 -0.00 -0.16 -0.04 1.67 -0.06 2w3dA1 ARG 82 HD2 -0.25 -0.01 0.13 -0.04 3.22 3.05 2w3dA1 ARG 82 HD3 -0.19 -0.02 0.07 -0.04 3.22 3.04 2w3dA1 TYR 83 H 0.09 0.38 0.13 -0.55 8.29 8.33 2w3dA1 TYR 83 HA 0.06 0.31 1.01 -0.75 4.56 5.18 2w3dA1 TYR 83 HB2 0.13 -0.10 -0.01 -0.04 3.06 3.04 2w3dA1 TYR 83 HB3 0.10 0.02 -0.01 -0.04 2.98 3.05 2w3dA1 TYR 83 HD2 0.07 -0.04 -0.19 -0.04 7.15 6.95 2w3dA1 TYR 83 HE2 0.01 0.07 -0.13 -0.04 6.85 6.76 2w3dA1 GLY 84 H 0.15 0.44 0.33 -0.55 8.43 8.81 2w3dA1 GLY 84 HA2 0.02 0.23 0.95 -0.51 4.01 4.71 2w3dA1 GLY 84 HA3 0.00 -0.00 0.37 -0.51 4.01 3.87 2w3dA1 ALA 85 H -0.23 0.73 0.34 -0.55 8.40 8.69 2w3dA1 ALA 85 HA -0.22 0.21 0.79 -0.75 4.34 4.36 2w3dA1 ALA 85 HB3 -0.31 0.01 0.01 -0.04 1.41 1.08 2w3dA1 GLU 87 HA 0.36 0.04 0.50 -0.75 4.29 4.43 2w3dA1 GLU 87 HB2 0.32 -0.10 0.12 -0.04 2.09 2.39 2w3dA1 GLU 87 HB3 0.41 0.04 -0.09 -0.04 1.99 2.31 2w3dA1 GLU 87 HG2 0.43 0.04 0.01 -0.04 2.34 2.77 2w3dA1 GLU 87 HG3 0.63 -0.04 -0.02 -0.04 2.34 2.87 2w3dA1 VAL 88 H 0.24 0.52 0.33 -0.55 8.24 8.78 2w3dA1 VAL 88 HA 0.08 0.28 1.03 -0.75 4.13 4.76 2w3dA1 VAL 88 HB 0.28 -0.18 0.18 -0.04 2.12 2.36 2w3dA1 VAL 88 HG13 0.17 0.03 -0.03 -0.04 0.97 1.10 2w3dA1 VAL 88 HG23 0.09 -0.01 -0.06 -0.04 0.95 0.93 2w3dA1 HIS 89 H 0.16 0.74 0.22 -0.55 8.41 8.97 2w3dA1 HIS 89 HA 0.09 0.22 0.88 -0.75 4.63 5.07 2w3dA1 HIS 89 HB2 0.10 -0.03 -0.31 -0.04 3.26 2.98 2w3dA1 HIS 89 HB3 0.07 -0.02 -0.26 -0.04 3.20 2.95 2w3dA1 HIS 89 HD2 0.13 -0.02 -0.80 -0.04 6.97 6.23 2w3dA1 HIS 89 HE1 0.08 -0.02 -0.18 -0.04 7.75 7.59 2w3dA1 ASP 90 H 0.09 0.65 0.17 -0.55 8.40 8.77 2w3dA1 ASP 90 HA 0.08 0.09 0.63 -0.75 4.63 4.67 2w3dA1 ASP 90 HB2 0.03 0.08 0.08 -0.04 2.71 2.86 2w3dA1 ASP 90 HB3 -0.00 0.15 0.10 -0.04 2.70 2.90 2w3dA1 ARG 91 H -0.01 0.09 0.12 -0.55 8.46 8.10 2w3dA1 ARG 91 HA -0.13 0.15 0.69 -0.75 4.34 4.29 2w3dA1 GLN 92 H -0.21 0.13 0.11 -0.55 8.47 7.95 2w3dA1 GLN 92 HA -0.29 0.04 0.28 -0.75 4.36 3.64 2w3dA1 GLN 92 HB2 -0.05 0.05 0.23 -0.04 2.15 2.34 2w3dA1 GLN 92 HB3 -0.06 -0.01 0.11 -0.04 2.02 2.02 2w3dA1 GLN 92 HG2 -0.07 -0.11 -0.28 -0.04 2.40 1.90 2w3dA1 GLN 92 HG3 -0.05 0.18 -0.30 -0.04 2.39 2.17 2w3dA1 GLN 92 HE21 -0.02 -0.01 -0.02 -0.04 6.97 6.87 2w3dA1 GLN 92 HE22 -0.03 -0.02 -0.06 -0.04 7.69 7.54 2w3dA1 HIS 93 H -0.38 0.12 -0.50 -0.55 8.41 7.10 2w3dA1 HIS 93 HA -0.02 0.09 0.08 -0.75 4.63 4.03 2w3dA1 HIS 93 HB2 -0.08 0.09 -0.25 -0.04 3.26 2.98 2w3dA1 HIS 93 HB3 -0.08 0.01 0.02 -0.04 3.20 3.10 2w3dA1 HIS 93 HD2 -0.02 0.01 -0.19 -0.04 6.97 6.72 2w3dA1 HIS 93 HE1 -0.01 0.02 0.01 -0.04 7.75 7.73 2w3dA1 ARG 94 H -0.07 0.21 -0.50 -0.55 8.46 7.55 2w3dA1 ARG 94 HA -0.12 0.11 0.58 -0.75 4.34 4.16 2w3dA1 ARG 94 HB2 -0.05 0.06 -0.01 -0.04 1.90 1.87 2w3dA1 ARG 94 HB3 -0.03 -0.09 0.03 -0.04 1.80 1.67 2w3dA1 ARG 94 HG2 -0.03 0.17 -0.26 -0.04 1.67 1.51 2w3dA1 ARG 94 HG3 -0.04 -0.02 0.02 -0.04 1.67 1.60 2w3dA1 ARG 94 HD2 -0.02 -0.01 -0.02 -0.04 3.22 3.13 2w3dA1 ARG 94 HD3 -0.03 -0.03 -0.01 -0.04 3.22 3.11 2w3dA1 VAL 95 H -0.09 0.17 0.13 -0.55 8.24 7.90 2w3dA1 VAL 95 HA 0.20 0.11 0.39 -0.75 4.13 4.07 2w3dA1 VAL 95 HB 0.01 -0.01 0.04 -0.04 2.12 2.12 2w3dA1 VAL 95 HG13 0.14 0.01 -0.23 -0.04 0.97 0.85 2w3dA1 VAL 95 HG23 0.08 -0.00 -0.22 -0.04 0.95 0.76 2w3dA1 LEU 96 H 0.15 0.79 0.48 -0.55 8.37 9.23 2w3dA1 LEU 96 HA -0.10 0.14 0.88 -0.75 4.35 4.52 2w3dA1 LEU 96 HB2 0.09 0.08 -0.03 -0.04 1.64 1.74 2w3dA1 LEU 96 HB3 -0.19 -0.02 -0.14 -0.04 1.64 1.25 2w3dA1 LEU 96 HG -0.08 0.01 0.01 -0.04 1.64 1.54 2w3dA1 LEU 96 HD13 0.01 0.00 -0.13 -0.04 0.93 0.77 2w3dA1 LEU 96 HD23 0.10 -0.00 -0.13 -0.04 0.89 0.82 2w3dA1 HIS 97 H 0.17 0.30 0.34 -0.55 8.41 8.67 2w3dA1 HIS 97 HA 0.14 0.20 0.75 -0.75 4.63 4.97 2w3dA1 HIS 97 HB2 0.09 -0.06 0.02 -0.04 3.26 3.27 2w3dA1 HIS 97 HB3 0.07 -0.04 0.04 -0.04 3.20 3.24 2w3dA1 HIS 97 HD2 0.06 -0.06 0.07 -0.04 6.97 7.00 2w3dA1 HIS 97 HE1 0.04 0.03 -0.10 -0.04 7.75 7.67 2w3dA1 PHE 98 H 0.31 0.29 0.13 -0.55 8.34 8.51 2w3dA1 PHE 98 HA 0.15 0.15 0.92 -0.75 4.62 5.08 2w3dA1 PHE 98 HB2 0.15 0.07 -0.17 -0.04 3.15 3.16 2w3dA1 PHE 98 HB3 0.18 -0.01 0.08 -0.04 3.06 3.27 2w3dA1 PHE 98 HD2 0.21 0.04 0.02 -0.04 7.28 7.51 2w3dA1 PHE 98 HE2 0.03 -0.01 -0.06 -0.04 7.38 7.30 2w3dA1 PHE 98 HZ 0.14 -0.03 -0.07 -0.04 7.32 7.32 2w3dA1 VAL 99 H -0.22 0.31 0.24 -0.55 8.24 8.03 2w3dA1 VAL 99 HA -0.34 0.13 0.81 -0.75 4.13 3.98 2w3dA1 VAL 99 HB -0.13 0.03 0.06 -0.04 2.12 2.04 2w3dA1 VAL 99 HG13 -0.17 -0.00 -0.16 -0.04 0.97 0.59 2w3dA1 VAL 99 HG23 -0.08 -0.01 -0.14 -0.04 0.95 0.68 2w3dA1 TYR 100 H -0.66 0.29 0.26 -0.55 8.29 7.63 2w3dA1 TYR 100 HA -0.26 0.27 0.98 -0.75 4.56 4.79 2w3dA1 TYR 100 HB2 -0.14 0.02 0.10 -0.04 3.06 3.01 2w3dA1 TYR 100 HB3 -0.72 0.03 -0.16 -0.04 2.98 2.08 2w3dA1 TYR 100 HD2 -0.40 -0.04 -0.34 -0.04 7.15 6.33 2w3dA1 TYR 100 HE2 0.06 0.04 -0.06 -0.04 6.85 6.85 2w3dA1 GLU 101 H 0.11 0.60 0.42 -0.55 8.60 9.18 2w3dA1 GLU 101 HA 0.14 0.07 0.39 -0.75 4.29 4.14 2w3dA1 GLU 101 HB2 0.04 -0.06 0.19 -0.04 2.09 2.23 2w3dA1 GLU 101 HB3 -0.01 0.09 -0.05 -0.04 1.99 1.97 2w3dA1 GLU 101 HG2 0.04 -0.01 -0.09 -0.04 2.34 2.24 2w3dA1 GLU 101 HG3 0.07 0.07 -0.25 -0.04 2.34 2.19 2w3dA1 GLY 102 H 0.12 0.15 0.12 -0.55 8.43 8.27 2w3dA1 GLY 102 HA2 0.07 0.02 0.41 -0.51 4.01 4.00 2w3dA1 GLY 102 HA3 0.16 0.37 1.02 -0.51 4.01 5.05 2w3dA1 ILE 103 H 0.22 0.09 -0.25 -0.55 8.25 7.75 2w3dA1 ILE 103 HA 0.17 0.18 0.93 -0.75 4.18 4.70 2w3dA1 ILE 103 HB -0.02 -0.02 0.00 -0.04 1.89 1.81 2w3dA1 ILE 103 HG12 -0.08 0.07 -0.13 -0.04 1.49 1.30 2w3dA1 ILE 103 HG13 -0.02 -0.01 -0.15 -0.04 1.21 0.99 2w3dA1 ILE 103 HG23 -0.07 0.06 -0.10 -0.04 0.93 0.78 2w3dA1 ILE 103 HD13 -0.40 0.02 -0.06 -0.04 0.88 0.40 2w3dA1 ASP 104 H 0.06 0.14 0.14 -0.55 8.40 8.20 2w3dA1 ASP 104 HA 0.06 0.16 0.52 -0.75 4.63 4.61 2w3dA1 ASP 104 HB2 0.03 -0.08 0.16 -0.04 2.71 2.78 2w3dA1 ASP 104 HB3 0.04 0.12 0.11 -0.04 2.70 2.92 2w3dA1 GLU 105 H 0.03 0.15 0.18 -0.55 8.60 8.41 2w3dA1 GLU 105 HA 0.05 0.15 0.29 -0.75 4.29 4.03 2w3dA1 GLU 105 HB2 0.03 0.02 0.17 -0.04 2.09 2.27 2w3dA1 GLU 105 HB3 0.02 -0.02 0.08 -0.04 1.99 2.03 2w3dA1 GLU 105 HG2 0.02 0.02 -0.03 -0.04 2.34 2.31 2w3dA1 GLU 105 HG3 0.04 0.05 0.04 -0.04 2.34 2.44 2w3dA1 GLU 106 H 0.00 0.07 -0.03 -0.55 8.60 8.10 2w3dA1 GLU 106 HA -0.02 0.11 0.47 -0.75 4.29 4.10 2w3dA1 GLU 106 HB2 -0.01 -0.07 0.08 -0.04 2.09 2.06 2w3dA1 GLU 106 HB3 -0.03 0.08 -0.07 -0.04 1.99 1.93 2w3dA1 GLU 106 HG2 -0.01 -0.05 0.05 -0.04 2.34 2.30 2w3dA1 GLU 106 HG3 -0.01 0.04 0.02 -0.04 2.34 2.34 2w3dA1 THR 107 H -0.01 0.05 -0.28 -0.55 8.28 7.49 2w3dA1 THR 107 HA -0.04 0.08 0.36 -0.75 4.39 4.03 2w3dA1 THR 107 HB -0.03 0.07 0.06 -0.04 4.32 4.39 2w3dA1 THR 107 HG23 -0.05 0.04 -0.03 -0.04 1.22 1.14 2w3dA1 VAL 108 H -0.02 0.38 -0.22 -0.55 8.24 7.83 2w3dA1 VAL 108 HA -0.08 0.04 0.34 -0.75 4.13 3.68 2w3dA1 VAL 108 HB 0.03 0.09 0.08 -0.04 2.12 2.28 2w3dA1 VAL 108 HG13 0.05 0.00 -0.18 -0.04 0.97 0.81 2w3dA1 VAL 108 HG23 -0.06 0.02 -0.10 -0.04 0.95 0.77 2w3dA1 ARG 109 H -0.03 0.42 -0.18 -0.55 8.46 8.13 2w3dA1 ARG 109 HA -0.05 0.03 0.50 -0.75 4.34 4.08 2w3dA1 ARG 109 HB2 -0.05 0.11 0.20 -0.04 1.90 2.12 2w3dA1 ARG 109 HB3 -0.06 -0.05 -0.02 -0.04 1.80 1.63 2w3dA1 ARG 109 HG2 -0.02 -0.00 0.04 -0.04 1.67 1.65 2w3dA1 ARG 109 HG3 -0.01 0.09 0.02 -0.04 1.67 1.73 2w3dA1 ARG 109 HD2 -0.03 0.01 -0.01 -0.04 3.22 3.15 2w3dA1 ARG 109 HD3 -0.01 -0.02 -0.01 -0.04 3.22 3.13 2w3dA1 ARG 110 H -0.11 0.40 -0.19 -0.55 8.46 8.00 2w3dA1 ARG 110 HA -0.34 -0.01 0.41 -0.75 4.34 3.65 2w3dA1 ARG 110 HB2 -0.17 0.13 0.16 -0.04 1.90 1.97 2w3dA1 ARG 110 HB3 -0.84 -0.05 -0.03 -0.04 1.80 0.83 2w3dA1 ARG 110 HG2 -0.32 -0.05 -0.02 -0.04 1.67 1.24 2w3dA1 ARG 110 HG3 -0.16 0.12 -0.04 -0.04 1.67 1.54 2w3dA1 ARG 110 HD2 -0.09 -0.05 -0.06 -0.04 3.22 2.98 2w3dA1 ARG 110 HD3 -0.32 0.01 -0.02 -0.04 3.22 2.84 2w3dA1 ILE 111 H -0.05 0.51 -0.07 -0.55 8.25 8.09 2w3dA1 ILE 111 HA 0.15 0.17 0.39 -0.75 4.18 4.14 2w3dA1 ILE 111 HB -0.02 0.03 0.02 -0.04 1.89 1.87 2w3dA1 ILE 111 HG12 0.09 -0.00 -0.32 -0.04 1.49 1.22 2w3dA1 ILE 111 HG13 -0.01 0.22 -0.06 -0.04 1.21 1.31 2w3dA1 ILE 111 HG23 0.11 -0.00 -0.10 -0.04 0.93 0.90 2w3dA1 ILE 111 HD13 -0.19 -0.05 -0.10 -0.04 0.88 0.51 2w3dA1 GLY 112 H -0.09 0.49 -0.26 -0.55 8.43 8.02 2w3dA1 GLY 112 HA2 -0.14 0.01 0.30 -0.51 4.01 3.67 2w3dA1 GLY 112 HA3 -0.37 0.06 0.33 -0.51 4.01 3.52 2w3dA1 HIS 113 H -0.54 0.45 0.03 -0.55 8.41 7.81 2w3dA1 HIS 113 HA 0.02 0.07 0.64 -0.75 4.63 4.60 2w3dA1 HIS 113 HB2 0.01 0.02 -0.10 -0.04 3.26 3.14 2w3dA1 HIS 113 HB3 0.01 -0.03 0.05 -0.04 3.20 3.18 2w3dA1 HIS 113 HD2 0.02 -0.03 -0.03 -0.04 6.97 6.89 2w3dA1 HIS 113 HE1 0.06 -0.02 0.08 -0.04 7.75 7.82 2w3dA1 LEU 114 H 0.09 0.08 0.12 -0.55 8.37 8.11 2w3dA1 LEU 114 HA -0.01 0.13 0.49 -0.75 4.35 4.20 2w3dA1 LEU 114 HB2 0.04 -0.02 0.05 -0.04 1.64 1.67 2w3dA1 LEU 114 HB3 -0.00 0.06 0.01 -0.04 1.64 1.67 2w3dA1 LEU 114 HG 0.09 0.02 -0.02 -0.04 1.64 1.68 2w3dA1 LEU 114 HD13 0.15 -0.01 -0.01 -0.04 0.93 1.02 2w3dA1 LEU 114 HD23 0.24 0.00 -0.08 -0.04 0.89 1.02 2w3dA1 PRO 115 HA -0.08 0.06 0.45 -0.51 4.44 4.35 2w3dA1 PRO 115 HB2 -0.19 -0.16 -0.01 -0.04 2.28 1.89 2w3dA1 PRO 115 HB3 -0.15 0.06 0.09 -0.04 2.02 1.97 2w3dA1 PRO 115 HG2 -1.09 0.05 0.03 -0.04 2.03 0.98 2w3dA1 PRO 115 HG3 -1.16 0.05 0.03 -0.04 2.03 0.91 2w3dA1 PRO 115 HD2 -0.56 0.08 0.16 -0.04 3.68 3.32 2w3dA1 PRO 115 HD3 -0.31 0.18 0.13 -0.04 3.65 3.61 2w3dA1 LYS 116 H -0.07 0.09 0.15 -0.55 8.42 8.04 2w3dA1 LYS 116 HA -0.04 0.24 0.71 -0.75 4.32 4.47 2w3dA1 LYS 116 HB2 -0.05 -0.08 0.02 -0.04 1.87 1.71 2w3dA1 LYS 116 HB3 -0.04 0.04 0.11 -0.04 1.79 1.85 2w3dA1 LYS 116 HG2 -0.03 0.07 -0.03 -0.04 1.46 1.42 2w3dA1 LYS 116 HG3 -0.04 0.03 -0.02 -0.04 1.46 1.38 2w3dA1 LYS 116 HD2 -0.05 -0.03 -0.01 -0.04 1.69 1.55 2w3dA1 LYS 116 HD3 -0.04 -0.01 -0.00 -0.04 1.68 1.58 2w3dA1 LYS 116 HE2 -0.04 -0.00 -0.02 -0.04 2.99 2.89 2w3dA1 LYS 116 HE3 -0.05 0.07 -0.03 -0.04 2.99 2.94 2w3dA1 GLY 117 H -0.06 -0.02 -0.21 -0.55 8.43 7.60 2w3dA1 GLY 117 HA2 0.01 0.00 0.18 -0.51 4.01 3.69 2w3dA1 GLY 117 HA3 0.02 0.19 0.47 -0.51 4.01 4.18 2w3dA1 LEU 118 H -0.07 -0.02 0.00 -0.55 8.37 7.73 2w3dA1 LEU 118 HA -0.07 0.27 0.55 -0.75 4.35 4.35 2w3dA1 LEU 118 HB2 -0.09 -0.04 0.02 -0.04 1.64 1.49 2w3dA1 LEU 118 HB3 -0.09 0.02 0.05 -0.04 1.64 1.58 2w3dA1 LEU 118 HG -0.06 -0.07 -0.20 -0.04 1.64 1.27 2w3dA1 LEU 118 HD13 -0.06 0.02 -0.03 -0.04 0.93 0.82 2w3dA1 LEU 118 HD23 -0.06 0.04 -0.08 -0.04 0.89 0.75 2w3dA1 GLY 119 H -0.09 0.22 0.12 -0.55 8.43 8.13 2w3dA1 GLY 119 HA2 -0.12 0.37 0.36 -0.51 4.01 4.11 2w3dA1 GLY 119 HA3 -0.17 -0.16 0.43 -0.51 4.01 3.60 2w3dA1 VAL 120 H -0.26 0.08 0.12 -0.55 8.24 7.62 2w3dA1 VAL 120 HA -0.34 0.08 0.35 -0.75 4.13 3.46 2w3dA1 VAL 120 HB -0.46 -0.02 0.08 -0.04 2.12 1.67 2w3dA1 VAL 120 HG13 -0.84 0.02 -0.21 -0.04 0.97 -0.10 2w3dA1 VAL 120 HG23 -0.46 0.02 -0.04 -0.04 0.95 0.43 2w3dA1 ILE 121 H -0.26 0.19 -0.17 -0.55 8.25 7.46 2w3dA1 ILE 121 HA -0.14 0.05 0.24 -0.75 4.18 3.57 2w3dA1 ILE 121 HB -0.13 0.08 -0.32 -0.04 1.89 1.48 2w3dA1 ILE 121 HG12 -0.25 0.04 -0.02 -0.04 1.49 1.21 2w3dA1 ILE 121 HG13 -0.40 0.02 -0.09 -0.04 1.21 0.71 2w3dA1 ILE 121 HG23 -0.02 0.02 -0.19 -0.04 0.93 0.69 2w3dA1 ILE 121 HD13 -0.57 -0.02 -0.13 -0.04 0.88 0.11 2w3dA1 GLY 122 H -0.11 0.17 -0.92 -0.55 8.43 7.01 2w3dA1 GLY 122 HA2 -0.04 0.11 0.33 -0.51 4.01 3.90 2w3dA1 GLY 122 HA3 -0.07 0.06 0.17 -0.51 4.01 3.66 2w3dA1 LEU 123 H -0.11 0.54 -0.40 -0.55 8.37 7.86 2w3dA1 LEU 123 HA -0.06 0.04 0.61 -0.75 4.35 4.18 2w3dA1 LEU 123 HB2 -0.14 0.26 0.11 -0.04 1.64 1.84 2w3dA1 LEU 123 HB3 -0.06 0.01 -0.05 -0.04 1.64 1.50 2w3dA1 LEU 123 HG -0.10 0.01 -0.04 -0.04 1.64 1.47 2w3dA1 LEU 123 HD13 -0.33 -0.03 -0.02 -0.04 0.93 0.51 2w3dA1 LEU 123 HD23 -0.01 -0.01 -0.01 -0.04 0.89 0.82 2w3dA1 LEU 124 H -0.01 0.34 -0.29 -0.55 8.37 7.86 2w3dA1 LEU 124 HA 0.02 0.22 0.33 -0.75 4.35 4.17 2w3dA1 LEU 124 HB2 0.06 0.13 -0.05 -0.04 1.64 1.74 2w3dA1 LEU 124 HB3 0.06 -0.05 -0.22 -0.04 1.64 1.39 2w3dA1 LEU 124 HG 0.08 0.02 -0.03 -0.04 1.64 1.67 2w3dA1 LEU 124 HD13 0.16 -0.02 -0.13 -0.04 0.93 0.90 2w3dA1 LEU 124 HD23 0.12 -0.01 -0.22 -0.04 0.89 0.74 2w3dA1 ILE 125 H -0.02 0.11 -0.48 -0.55 8.25 7.31 2w3dA1 ILE 125 HA -0.05 0.09 0.48 -0.75 4.18 3.95 2w3dA1 ILE 125 HB -0.11 0.10 0.06 -0.04 1.89 1.91 2w3dA1 ILE 125 HG12 0.09 0.01 -0.09 -0.04 1.49 1.46 2w3dA1 ILE 125 HG13 0.11 0.05 -0.07 -0.04 1.21 1.26 2w3dA1 ILE 125 HG23 -0.56 -0.01 -0.16 -0.04 0.93 0.16 2w3dA1 ILE 125 HD13 0.16 -0.01 -0.15 -0.04 0.88 0.84 2w3dA1 GLU 126 H -0.07 0.35 -0.11 -0.55 8.60 8.23 2w3dA1 GLU 126 HA -0.07 -0.02 0.32 -0.75 4.29 3.77 2w3dA1 GLU 126 HB2 -0.06 0.24 0.22 -0.04 2.09 2.45 2w3dA1 GLU 126 HB3 -0.04 0.00 0.05 -0.04 1.99 1.96 2w3dA1 GLU 126 HG2 -0.03 -0.04 -0.02 -0.04 2.34 2.22 2w3dA1 GLU 126 HG3 -0.04 -0.02 0.05 -0.04 2.34 2.28 2w3dA1 ASP 127 H -0.02 0.68 -0.32 -0.55 8.40 8.19 2w3dA1 ASP 127 HA -0.01 0.12 0.75 -0.75 4.63 4.74 2w3dA1 ASP 127 HB2 -0.00 -0.08 -0.09 -0.04 2.71 2.49 2w3dA1 ASP 127 HB3 0.00 0.06 0.16 -0.04 2.70 2.88 2w3dA1 PRO 128 HA 0.01 0.29 0.39 -0.51 4.44 4.62 2w3dA1 PRO 128 HB2 0.01 -0.08 0.18 -0.04 2.28 2.35 2w3dA1 PRO 128 HB3 0.02 0.00 0.12 -0.04 2.02 2.11 2w3dA1 PRO 128 HG2 0.00 -0.06 0.04 -0.04 2.03 1.97 2w3dA1 PRO 128 HG3 -0.01 0.20 0.02 -0.04 2.03 2.20 2w3dA1 PRO 128 HD2 0.00 -0.02 0.05 -0.04 3.68 3.67 2w3dA1 PRO 128 HD3 -0.01 0.32 -0.33 -0.04 3.65 3.59 2w3dA1 LYS 129 H 0.02 0.97 0.34 -0.55 8.42 9.20 2w3dA1 LYS 129 HA 0.02 0.10 0.77 -0.75 4.32 4.45 2w3dA1 LYS 129 HB2 0.02 0.04 -0.03 -0.04 1.87 1.87 2w3dA1 LYS 129 HB3 0.02 -0.04 0.13 -0.04 1.79 1.86 2w3dA1 LYS 129 HG2 0.01 0.07 -0.54 -0.04 1.46 0.96 2w3dA1 LYS 129 HG3 0.01 -0.03 -0.21 -0.04 1.46 1.19 2w3dA1 LYS 129 HD2 0.02 -0.05 -0.03 -0.04 1.69 1.58 2w3dA1 LYS 129 HD3 0.02 -0.01 0.02 -0.04 1.68 1.66 2w3dA1 LYS 129 HE2 0.01 0.08 -0.09 -0.04 2.99 2.95 2w3dA1 LYS 129 HE3 0.01 -0.04 -0.05 -0.04 2.99 2.87 2w3dA1 PRO 130 HA 0.01 0.26 0.84 -0.51 4.44 5.03 2w3dA1 PRO 130 HB2 0.01 -0.07 -0.01 -0.04 2.28 2.18 2w3dA1 PRO 130 HB3 -0.01 0.01 0.08 -0.04 2.02 2.05 2w3dA1 PRO 130 HG2 0.01 -0.04 0.07 -0.04 2.03 2.03 2w3dA1 PRO 130 HG3 0.00 0.06 0.08 -0.04 2.03 2.13 2w3dA1 PRO 130 HD2 0.02 0.04 0.23 -0.04 3.68 3.93 2w3dA1 PRO 130 HD3 0.01 0.16 0.20 -0.04 3.65 3.99 2w3dA1 LEU 131 H 0.03 0.66 0.36 -0.55 8.37 8.88 2w3dA1 LEU 131 HA 0.08 0.12 0.86 -0.75 4.35 4.65 2w3dA1 LEU 131 HB2 0.08 0.14 -0.11 -0.04 1.64 1.72 2w3dA1 LEU 131 HB3 0.24 -0.03 0.10 -0.04 1.64 1.90 2w3dA1 LEU 131 HG 0.21 -0.07 -0.28 -0.04 1.64 1.45 2w3dA1 LEU 131 HD13 0.08 -0.00 -0.01 -0.04 0.93 0.96 2w3dA1 LEU 131 HD23 -0.07 -0.01 -0.10 -0.04 0.89 0.66 2w3dA1 ARG 132 H 0.11 0.22 0.14 -0.55 8.46 8.37 2w3dA1 ARG 132 HA 0.16 0.39 1.12 -0.75 4.34 5.26 2w3dA1 ARG 132 HB2 0.09 -0.03 0.11 -0.04 1.90 2.03 2w3dA1 ARG 132 HB3 0.14 -0.02 0.01 -0.04 1.80 1.89 2w3dA1 ARG 132 HG2 0.08 0.06 0.16 -0.04 1.67 1.92 2w3dA1 ARG 132 HG3 0.03 -0.03 -0.15 -0.04 1.67 1.48 2w3dA1 ARG 132 HD2 0.13 0.10 -0.06 -0.04 3.22 3.36 2w3dA1 ARG 132 HD3 0.11 -0.06 -0.19 -0.04 3.22 3.04 2w3dA1 LEU 133 H 0.32 0.65 0.38 -0.55 8.37 9.18 2w3dA1 LEU 133 HA 0.15 0.15 0.87 -0.75 4.35 4.76 2w3dA1 LEU 133 HB2 0.22 0.01 -0.01 -0.04 1.64 1.82 2w3dA1 LEU 133 HB3 0.13 -0.08 -0.12 -0.04 1.64 1.54 2w3dA1 LEU 133 HG 0.19 -0.03 -0.52 -0.04 1.64 1.24 2w3dA1 LEU 133 HD13 -0.18 0.01 -0.07 -0.04 0.93 0.65 2w3dA1 LEU 133 HD23 0.20 0.04 0.00 -0.04 0.89 1.10 2w3dA1 ASP 134 H 0.11 0.16 0.15 -0.55 8.40 8.26 2w3dA1 ASP 134 HA 0.11 0.10 0.75 -0.75 4.63 4.84 2w3dA1 ASP 134 HB2 0.06 0.01 0.07 -0.04 2.71 2.81 2w3dA1 ASP 134 HB3 0.05 0.06 0.07 -0.04 2.70 2.84 2w3dA1 ASP 135 H 0.09 0.03 -0.09 -0.55 8.40 7.89 2w3dA1 ASP 135 HA 0.10 0.20 0.64 -0.75 4.63 4.82 2w3dA1 ASP 135 HB2 0.05 0.06 -0.13 -0.04 2.71 2.65 2w3dA1 ASP 135 HB3 0.05 -0.03 0.14 -0.04 2.70 2.81 2w3dA1 VAL 136 H 0.13 0.82 0.11 -0.55 8.24 8.75 2w3dA1 VAL 136 HA -0.03 -0.00 0.25 -0.75 4.13 3.59 2w3dA1 VAL 136 HB 0.10 0.12 -0.02 -0.04 2.12 2.27 2w3dA1 VAL 136 HG13 0.20 0.03 -0.01 -0.04 0.97 1.14 2w3dA1 VAL 136 HG23 -0.47 -0.02 -0.09 -0.04 0.95 0.33 2w3dA1 SER 137 H 0.04 0.15 -0.10 -0.55 8.46 8.01 2w3dA1 SER 137 HA -0.18 0.07 0.38 -0.75 4.49 4.00 2w3dA1 SER 137 HB2 -0.19 0.02 0.11 -0.04 3.95 3.86 2w3dA1 SER 137 HB3 -0.25 -0.01 0.06 -0.04 3.93 3.69 2w3dA1 ALA 138 H 0.01 0.25 -0.49 -0.55 8.40 7.62 2w3dA1 ALA 138 HA -0.01 0.16 0.72 -0.75 4.34 4.45 2w3dA1 ALA 138 HB3 0.01 0.01 0.05 -0.04 1.41 1.44 2w3dA1 HIS 139 H 0.05 0.31 -0.11 -0.55 8.41 8.12 2w3dA1 HIS 139 HA -0.05 0.09 0.53 -0.75 4.63 4.45 2w3dA1 HIS 139 HB2 -0.09 0.09 0.19 -0.04 3.26 3.41 2w3dA1 HIS 139 HB3 -0.13 -0.10 0.11 -0.04 3.20 3.04 2w3dA1 HIS 139 HD2 -0.03 -0.00 0.01 -0.04 6.97 6.90 2w3dA1 HIS 139 HE1 -0.05 0.04 -0.02 -0.04 7.75 7.68 2w3dA1 PRO 140 HA -0.04 0.16 0.35 -0.51 4.44 4.41 2w3dA1 PRO 140 HB2 -0.04 0.03 -0.02 -0.04 2.28 2.21 2w3dA1 PRO 140 HB3 -0.08 0.04 0.12 -0.04 2.02 2.06 2w3dA1 PRO 140 HG2 -0.16 -0.00 0.04 -0.04 2.03 1.86 2w3dA1 PRO 140 HG3 -0.19 0.04 0.08 -0.04 2.03 1.92 2w3dA1 PRO 140 HD2 -1.03 0.03 0.24 -0.04 3.68 2.89 2w3dA1 PRO 140 HD3 -0.26 0.21 0.25 -0.04 3.65 3.80 2w3dA1 ALA 141 H 0.45 0.03 -0.35 -0.55 8.40 7.98 2w3dA1 ALA 141 HA 0.00 0.19 0.63 -0.75 4.34 4.41 2w3dA1 ALA 141 HB3 0.00 -0.00 -0.07 -0.04 1.41 1.30 2w3dA1 SER 142 H 0.02 0.50 -0.39 -0.55 8.46 8.04 2w3dA1 SER 142 HA -0.19 -0.25 0.46 -0.75 4.49 3.76 2w3dA1 SER 142 HB2 -0.14 0.04 0.13 -0.04 3.95 3.94 2w3dA1 SER 142 HB3 -0.09 0.39 0.08 -0.04 3.93 4.27 2w3dA1 ILE 143 H -0.20 -0.03 0.20 -0.55 8.25 7.68 2w3dA1 ILE 143 HA -0.11 0.18 0.63 -0.75 4.18 4.13 2w3dA1 ILE 143 HB -0.12 -0.08 0.05 -0.04 1.89 1.70 2w3dA1 ILE 143 HG12 -0.09 -0.04 -0.02 -0.04 1.49 1.31 2w3dA1 ILE 143 HG13 -0.09 0.06 0.09 -0.04 1.21 1.23 2w3dA1 ILE 143 HG23 -0.16 0.03 -0.14 -0.04 0.93 0.62 2w3dA1 ILE 143 HD13 -0.07 0.00 0.01 -0.04 0.88 0.78 2w3dA1 GLY 144 H -0.31 -0.15 -0.10 -0.55 8.43 7.33 2w3dA1 GLY 144 HA2 -0.41 -0.05 0.27 -0.51 4.01 3.31 2w3dA1 GLY 144 HA3 -0.18 0.23 0.55 -0.51 4.01 4.09 2w3dA1 PHE 145 H -0.18 0.08 0.09 -0.55 8.34 7.78 2w3dA1 PHE 145 HA -0.29 0.12 0.61 -0.75 4.62 4.30 2w3dA1 PHE 145 HB2 -0.11 -0.03 -0.01 -0.04 3.15 2.96 2w3dA1 PHE 145 HB3 -0.33 0.15 -0.03 -0.04 3.06 2.80 2w3dA1 PHE 145 HD2 -0.51 0.03 -0.02 -0.04 7.28 6.73 2w3dA1 PHE 145 HE2 -0.04 -0.03 -0.03 -0.04 7.38 7.24 2w3dA1 PHE 145 HZ 0.01 -0.02 -0.04 -0.04 7.32 7.23 2w3dA1 PRO 146 HA 0.04 0.13 0.59 -0.51 4.44 4.69 2w3dA1 PRO 146 HB2 0.16 0.16 0.07 -0.04 2.28 2.62 2w3dA1 PRO 146 HB3 0.08 -0.02 0.06 -0.04 2.02 2.10 2w3dA1 PRO 146 HG2 0.25 0.06 -0.02 -0.04 2.03 2.28 2w3dA1 PRO 146 HG3 0.16 0.04 0.01 -0.04 2.03 2.20 2w3dA1 PRO 146 HD2 -0.05 0.04 0.16 -0.04 3.68 3.78 2w3dA1 PRO 146 HD3 -0.02 0.12 0.17 -0.04 3.65 3.87 2w3dA1 PRO 147 HA -0.15 -0.04 0.44 -0.51 4.44 4.18 2w3dA1 PRO 147 HB2 -0.01 0.12 0.06 -0.04 2.28 2.41 2w3dA1 PRO 147 HB3 -0.43 -0.02 0.08 -0.04 2.02 1.61 2w3dA1 PRO 147 HG2 0.03 0.04 0.10 -0.04 2.03 2.17 2w3dA1 PRO 147 HG3 -0.06 0.01 0.10 -0.04 2.03 2.04 2w3dA1 PRO 147 HD2 0.08 0.12 0.23 -0.04 3.68 4.06 2w3dA1 PRO 147 HD3 0.01 0.14 0.19 -0.04 3.65 3.95 2w3dA1 TYR 148 H -0.16 0.10 0.12 -0.55 8.29 7.81 2w3dA1 TYR 148 HA 0.02 -0.06 0.27 -0.75 4.56 4.04 2w3dA1 TYR 148 HB2 0.01 0.38 -0.15 -0.04 3.06 3.27 2w3dA1 TYR 148 HB3 -0.01 -0.10 -0.03 -0.04 2.98 2.80 2w3dA1 TYR 148 HD2 0.01 0.14 -0.17 -0.04 7.15 7.08 2w3dA1 TYR 148 HE2 0.01 -0.02 -0.04 -0.04 6.85 6.76 2w3dA1 HIS 149 H 0.19 0.44 -0.66 -0.55 8.41 7.84 2w3dA1 HIS 149 HA -0.02 0.03 0.49 -0.75 4.63 4.38 2w3dA1 HIS 149 HB2 0.07 0.06 -0.00 -0.04 3.26 3.35 2w3dA1 HIS 149 HB3 0.05 -0.03 -0.02 -0.04 3.20 3.15 2w3dA1 HIS 149 HD2 0.08 0.01 -0.01 -0.04 6.97 7.01 2w3dA1 HIS 149 HE1 -0.10 -0.06 -0.07 -0.04 7.75 7.48 2w3dA1 PRO 150 HA -0.06 0.06 0.41 -0.51 4.44 4.35 2w3dA1 PRO 150 HB2 -0.37 0.01 -0.02 -0.04 2.28 1.86 2w3dA1 PRO 150 HB3 -0.03 0.02 0.07 -0.04 2.02 2.04 2w3dA1 PRO 150 HG2 -0.39 -0.01 0.04 -0.04 2.03 1.62 2w3dA1 PRO 150 HG3 -0.11 0.01 0.08 -0.04 2.03 1.97 2w3dA1 PRO 150 HD2 -0.79 0.05 0.14 -0.04 3.68 3.04 2w3dA1 PRO 150 HD3 -0.29 0.18 0.23 -0.04 3.65 3.73 2w3dA1 PRO 151 HA -0.56 0.12 0.37 -0.51 4.44 3.87 2w3dA1 PRO 151 HB2 -0.03 0.02 0.06 -0.04 2.28 2.29 2w3dA1 PRO 151 HB3 -0.05 0.03 0.07 -0.04 2.02 2.03 2w3dA1 PRO 151 HG2 -0.00 0.02 0.07 -0.04 2.03 2.07 2w3dA1 PRO 151 HG3 -0.01 0.02 0.06 -0.04 2.03 2.06 2w3dA1 PRO 151 HD2 -0.02 0.05 0.18 -0.04 3.68 3.85 2w3dA1 PRO 151 HD3 -0.04 0.17 0.14 -0.04 3.65 3.88 2w3dA1 ARG 153 HA 0.16 -0.21 0.31 -0.75 4.34 3.85 2w3dA1 ARG 153 HB2 0.09 -0.05 0.19 -0.04 1.90 2.09 2w3dA1 ARG 153 HB3 0.09 0.21 0.10 -0.04 1.80 2.16 2w3dA1 ARG 153 HG2 0.10 -0.09 0.05 -0.04 1.67 1.68 2w3dA1 ARG 153 HG3 0.08 0.02 -0.11 -0.04 1.67 1.62 2w3dA1 ARG 153 HD2 0.05 -0.01 0.00 -0.04 3.22 3.22 2w3dA1 ARG 153 HD3 0.05 0.04 0.02 -0.04 3.22 3.29 2w3dA1 THR 154 H 0.14 0.08 0.22 -0.55 8.28 8.17 2w3dA1 THR 154 HA 0.21 0.20 0.62 -0.75 4.39 4.67 2w3dA1 THR 154 HB 0.03 -0.06 0.14 -0.04 4.32 4.39 2w3dA1 THR 154 HG23 -0.00 0.05 -0.00 -0.04 1.22 1.22 2w3dA1 PHE 155 H 0.45 0.57 0.43 -0.55 8.34 9.23 2w3dA1 PHE 155 HA 0.26 0.31 1.07 -0.75 4.62 5.51 2w3dA1 PHE 155 HB2 0.17 0.05 -0.22 -0.04 3.15 3.11 2w3dA1 PHE 155 HB3 0.12 -0.09 0.05 -0.04 3.06 3.10 2w3dA1 PHE 155 HD2 0.09 -0.04 -0.19 -0.04 7.28 7.10 2w3dA1 PHE 155 HE2 -0.11 0.02 -0.15 -0.04 7.38 7.11 2w3dA1 PHE 155 HZ -0.12 0.02 -0.18 -0.04 7.32 7.01 2w3dA1 LEU 156 H -0.65 0.75 0.37 -0.55 8.37 8.29 2w3dA1 LEU 156 HA -0.37 0.26 0.91 -0.75 4.35 4.39 2w3dA1 LEU 156 HB2 -0.57 -0.05 0.05 -0.04 1.64 1.03 2w3dA1 LEU 156 HB3 -1.21 -0.02 0.14 -0.04 1.64 0.50 2w3dA1 LEU 156 HG -0.35 0.02 -0.24 -0.04 1.64 1.03 2w3dA1 LEU 156 HD13 -0.14 0.02 -0.07 -0.04 0.93 0.70 2w3dA1 LEU 156 HD23 -0.29 -0.00 -0.22 -0.04 0.89 0.34 2w3dA1 GLY 157 H -0.37 0.58 0.34 -0.55 8.43 8.43 2w3dA1 GLY 157 HA2 -0.20 0.32 1.16 -0.51 4.01 4.78 2w3dA1 GLY 157 HA3 -0.23 -0.03 0.34 -0.51 4.01 3.58 2w3dA1 VAL 158 H 0.02 0.67 0.39 -0.55 8.24 8.77 2w3dA1 VAL 158 HA 0.02 0.22 0.76 -0.75 4.13 4.37 2w3dA1 VAL 158 HB 0.00 0.13 0.00 -0.04 2.12 2.22 2w3dA1 VAL 158 HG13 -0.04 -0.05 -0.22 -0.04 0.97 0.62 2w3dA1 VAL 158 HG23 -0.02 0.00 -0.19 -0.04 0.95 0.71 2w3dA1 PRO 159 HA 0.05 0.11 0.76 -0.51 4.44 4.84 2w3dA1 PRO 159 HB2 0.04 -0.02 -0.10 -0.04 2.28 2.16 2w3dA1 PRO 159 HB3 0.03 0.28 0.05 -0.04 2.02 2.34 2w3dA1 PRO 159 HG2 0.03 -0.04 -0.01 -0.04 2.03 1.97 2w3dA1 PRO 159 HG3 0.02 0.01 -0.03 -0.04 2.03 1.99 2w3dA1 PRO 159 HD2 0.02 -0.01 -0.00 -0.04 3.68 3.64 2w3dA1 PRO 159 HD3 0.03 0.31 0.05 -0.04 3.65 4.00 2w3dA1 VAL 160 H 0.04 0.61 0.05 -0.55 8.24 8.39 2w3dA1 VAL 160 HA 0.05 0.10 0.69 -0.75 4.13 4.22 2w3dA1 VAL 160 HB 0.04 -0.06 -0.24 -0.04 2.12 1.82 2w3dA1 VAL 160 HG13 0.07 0.01 -0.28 -0.04 0.97 0.73 2w3dA1 VAL 160 HG23 0.02 -0.01 -0.22 -0.04 0.95 0.70 2w3dA1 ARG 161 H 0.09 0.26 0.04 -0.55 8.46 8.30 2w3dA1 ARG 161 HA 0.34 0.11 0.90 -0.75 4.34 4.94 2w3dA1 ARG 161 HB2 0.09 0.08 -0.23 -0.04 1.90 1.80 2w3dA1 ARG 161 HB3 0.08 0.00 -0.18 -0.04 1.80 1.66 2w3dA1 ARG 161 HG2 0.06 -0.03 -0.49 -0.04 1.67 1.17 2w3dA1 ARG 161 HG3 0.06 -0.06 -0.11 -0.04 1.67 1.53 2w3dA1 ARG 161 HD2 0.03 0.04 -0.08 -0.04 3.22 3.17 2w3dA1 ARG 161 HD3 0.04 -0.00 -0.12 -0.04 3.22 3.10 2w3dA1 VAL 162 H 0.34 0.56 0.09 -0.55 8.24 8.69 2w3dA1 VAL 162 HA 0.10 0.10 0.70 -0.75 4.13 4.28 2w3dA1 VAL 162 HB 0.39 -0.01 0.09 -0.04 2.12 2.54 2w3dA1 VAL 162 HG13 0.06 -0.01 -0.08 -0.04 0.97 0.90 2w3dA1 VAL 162 HG23 -0.04 0.02 -0.35 -0.04 0.95 0.54 2w3dA1 ARG 163 H 0.06 0.14 0.04 -0.55 8.46 8.15 2w3dA1 ARG 163 HA 0.04 0.04 0.33 -0.75 4.34 4.00 2w3dA1 ARG 163 HB2 0.06 0.03 0.24 -0.04 1.90 2.19 2w3dA1 ARG 163 HB3 0.04 0.01 0.17 -0.04 1.80 1.98 2w3dA1 ARG 163 HG2 0.05 -0.06 -0.10 -0.04 1.67 1.52 2w3dA1 ARG 163 HG3 0.05 0.04 -0.08 -0.04 1.67 1.64 2w3dA1 ARG 163 HD2 0.03 0.01 0.04 -0.04 3.22 3.25 2w3dA1 ARG 163 HD3 0.03 0.01 0.03 -0.04 3.22 3.24 2w3dA1 ASP 164 H 0.03 0.06 0.26 -0.55 8.40 8.20 2w3dA1 ASP 164 HA 0.02 0.23 0.81 -0.75 4.63 4.94 2w3dA1 ASP 164 HB2 0.02 -0.07 0.13 -0.04 2.71 2.74 2w3dA1 ASP 164 HB3 0.01 0.01 0.03 -0.04 2.70 2.70 2w3dA1 GLU 165 H 0.03 0.31 0.12 -0.55 8.60 8.51 2w3dA1 GLU 165 HA -0.13 0.06 0.64 -0.75 4.29 4.11 2w3dA1 GLU 165 HB2 -0.01 0.04 0.14 -0.04 2.09 2.22 2w3dA1 GLU 165 HB3 -0.59 0.08 -0.01 -0.04 1.99 1.43 2w3dA1 GLU 165 HG2 -0.08 0.00 0.03 -0.04 2.34 2.25 2w3dA1 GLU 165 HG3 -0.00 -0.11 0.07 -0.04 2.34 2.25 2w3dA1 SER 166 H -0.20 0.13 0.21 -0.55 8.46 8.06 2w3dA1 SER 166 HA -0.02 0.18 0.84 -0.75 4.49 4.72 2w3dA1 SER 166 HB2 0.06 0.06 0.05 -0.04 3.95 4.07 2w3dA1 SER 166 HB3 0.15 -0.06 0.09 -0.04 3.93 4.08 2w3dA1 PHE 167 H 0.14 0.73 0.39 -0.55 8.34 9.05 2w3dA1 PHE 167 HA 0.06 0.25 0.99 -0.75 4.62 5.15 2w3dA1 PHE 167 HB2 0.00 0.05 -0.07 -0.04 3.15 3.09 2w3dA1 PHE 167 HB3 0.01 -0.04 0.10 -0.04 3.06 3.09 2w3dA1 PHE 167 HD2 0.02 0.03 -0.11 -0.04 7.28 7.18 2w3dA1 PHE 167 HE2 0.02 -0.03 -0.08 -0.04 7.38 7.25 2w3dA1 PHE 167 HZ 0.02 -0.03 -0.05 -0.04 7.32 7.21 2w3dA1 GLY 168 H -0.02 0.18 0.24 -0.55 8.43 8.28 2w3dA1 GLY 168 HA2 -1.24 -0.01 0.30 -0.51 4.01 2.55 2w3dA1 GLY 168 HA3 -0.20 0.35 0.78 -0.51 4.01 4.44 2w3dA1 THR 169 H -0.03 0.73 0.40 -0.55 8.28 8.83 2w3dA1 THR 169 HA 0.06 0.04 0.92 -0.75 4.39 4.66 2w3dA1 THR 169 HB 0.22 -0.01 0.01 -0.04 4.32 4.49 2w3dA1 THR 169 HG23 0.10 0.01 -0.26 -0.04 1.22 1.02 2w3dA1 LEU 170 H 0.11 0.64 0.35 -0.55 8.37 8.92 2w3dA1 LEU 170 HA -0.03 0.32 1.08 -0.75 4.35 4.97 2w3dA1 LEU 170 HB2 -0.01 0.02 -0.09 -0.04 1.64 1.51 2w3dA1 LEU 170 HB3 0.00 -0.02 0.06 -0.04 1.64 1.64 2w3dA1 LEU 170 HG -0.06 -0.03 -0.23 -0.04 1.64 1.28 2w3dA1 LEU 170 HD13 -0.08 0.04 -0.01 -0.04 0.93 0.84 2w3dA1 LEU 170 HD23 -0.04 -0.00 -0.14 -0.04 0.89 0.67 2w3dA1 TYR 171 H -0.26 0.73 0.33 -0.55 8.29 8.53 2w3dA1 TYR 171 HA -0.23 0.27 1.09 -0.75 4.56 4.94 2w3dA1 TYR 171 HB2 -0.13 -0.00 -0.04 -0.04 3.06 2.84 2w3dA1 TYR 171 HB3 -0.06 -0.02 -0.05 -0.04 2.98 2.81 2w3dA1 TYR 171 HD2 0.21 -0.02 -0.35 -0.04 7.15 6.94 2w3dA1 TYR 171 HE2 0.28 0.05 -0.19 -0.04 6.85 6.95 2w3dA1 LEU 172 H -0.29 0.71 0.45 -0.55 8.37 8.69 2w3dA1 LEU 172 HA 0.03 0.25 1.07 -0.75 4.35 4.94 2w3dA1 LEU 172 HB2 -0.53 -0.09 0.07 -0.04 1.64 1.05 2w3dA1 LEU 172 HB3 -0.06 0.05 0.08 -0.04 1.64 1.68 2w3dA1 LEU 172 HG -0.14 0.02 -0.17 -0.04 1.64 1.31 2w3dA1 LEU 172 HD13 -0.06 0.03 -0.12 -0.04 0.93 0.73 2w3dA1 LEU 172 HD23 -0.21 -0.05 -0.17 -0.04 0.89 0.43 2w3dA1 THR 173 H 0.25 0.64 0.33 -0.55 8.28 8.96 2w3dA1 THR 173 HA 0.47 0.23 0.98 -0.75 4.39 5.31 2w3dA1 THR 173 HB 0.39 0.10 0.07 -0.04 4.32 4.84 2w3dA1 THR 173 HG23 0.49 -0.03 -0.27 -0.04 1.22 1.37 2w3dA1 ASP 174 H 0.32 0.50 0.25 -0.55 8.40 8.93 2w3dA1 ASP 174 HA 0.07 0.01 0.46 -0.75 4.63 4.42 2w3dA1 ASP 174 HB2 0.19 -0.01 -0.13 -0.04 2.71 2.72 2w3dA1 ASP 174 HB3 0.05 0.03 0.17 -0.04 2.70 2.92 2w3dA1 LYS 175 H -0.33 0.04 -0.02 -0.55 8.42 7.56 2w3dA1 LYS 175 HA -0.07 0.28 0.55 -0.75 4.32 4.32 2w3dA1 LYS 175 HB2 -1.34 -0.06 -0.00 -0.04 1.87 0.42 2w3dA1 LYS 175 HB3 -0.47 0.14 0.09 -0.04 1.79 1.51 2w3dA1 LYS 175 HG2 -0.15 -0.30 -0.05 -0.04 1.46 0.91 2w3dA1 LYS 175 HG3 -0.11 0.30 0.02 -0.04 1.46 1.62 2w3dA1 LYS 175 HD2 -0.38 -0.11 -0.12 -0.04 1.69 1.04 2w3dA1 LYS 175 HD3 -0.26 0.07 -0.24 -0.04 1.68 1.21 2w3dA1 LYS 175 HE2 -0.04 -0.06 -0.00 -0.04 2.99 2.85 2w3dA1 LYS 175 HE3 -0.06 -0.05 -0.01 -0.04 2.99 2.82 2w3dA1 THR 176 H -0.05 0.73 0.38 -0.55 8.28 8.79 2w3dA1 THR 176 HA -0.05 0.08 0.30 -0.75 4.39 3.96 2w3dA1 THR 176 HB -0.04 -0.04 0.09 -0.04 4.32 4.29 2w3dA1 THR 176 HG23 -0.05 0.06 0.03 -0.04 1.22 1.23 2w3dA1 ASN 177 H -0.08 0.08 -0.38 -0.55 8.53 7.60 2w3dA1 ASN 177 HA -0.04 0.06 0.46 -0.75 4.76 4.49 2w3dA1 ASN 177 HB2 -0.11 0.07 0.01 -0.04 2.88 2.82 2w3dA1 ASN 177 HB3 -0.07 -0.07 -0.02 -0.04 2.79 2.59 2w3dA1 ASN 177 HD21 -0.03 -0.02 0.00 -0.04 7.03 6.94 2w3dA1 ASN 177 HD22 -0.06 0.01 -0.02 -0.04 7.74 7.64 2w3dA1 GLY 178 H -0.07 0.60 -0.29 -0.55 8.43 8.12 2w3dA1 GLY 178 HA2 -0.04 0.02 0.31 -0.51 4.01 3.79 2w3dA1 GLY 178 HA3 -0.03 0.10 0.70 -0.51 4.01 4.27 2w3dA1 GLN 179 H -0.09 -0.09 -0.28 -0.55 8.47 7.46 2w3dA1 GLN 179 HA -0.05 0.16 0.56 -0.75 4.36 4.28 2w3dA1 GLN 179 HB2 -0.08 -0.09 -0.00 -0.04 2.15 1.94 2w3dA1 GLN 179 HB3 -0.05 0.09 0.05 -0.04 2.02 2.07 2w3dA1 GLN 179 HG2 -0.04 0.08 -0.20 -0.04 2.40 2.21 2w3dA1 GLN 179 HG3 -0.03 -0.03 -0.03 -0.04 2.39 2.26 2w3dA1 GLN 179 HE21 -0.01 -0.03 0.01 -0.04 6.97 6.90 2w3dA1 GLN 179 HE22 -0.02 -0.01 0.01 -0.04 7.69 7.63 2w3dA1 PRO 180 HA -0.10 0.06 0.56 -0.51 4.44 4.45 2w3dA1 PRO 180 HB2 0.03 0.10 -0.07 -0.04 2.28 2.30 2w3dA1 PRO 180 HB3 0.05 -0.01 0.07 -0.04 2.02 2.09 2w3dA1 PRO 180 HG2 0.01 0.02 0.05 -0.04 2.03 2.07 2w3dA1 PRO 180 HG3 0.01 0.05 0.07 -0.04 2.03 2.12 2w3dA1 PRO 180 HD2 -0.02 0.07 0.14 -0.04 3.68 3.83 2w3dA1 PRO 180 HD3 -0.02 0.15 0.21 -0.04 3.65 3.94 2w3dA1 PHE 181 H 0.13 0.09 0.11 -0.55 8.34 8.12 2w3dA1 PHE 181 HA 0.01 0.11 0.58 -0.75 4.62 4.57 2w3dA1 PHE 181 HB2 0.01 0.01 0.06 -0.04 3.15 3.19 2w3dA1 PHE 181 HB3 -0.00 -0.01 0.02 -0.04 3.06 3.03 2w3dA1 PHE 181 HD2 0.02 0.02 -0.09 -0.04 7.28 7.19 2w3dA1 PHE 181 HE2 0.04 0.09 -0.41 -0.04 7.38 7.06 2w3dA1 PHE 181 HZ 0.04 0.00 -0.54 -0.04 7.32 6.79 2w3dA1 SER 182 H 0.15 0.10 0.19 -0.55 8.46 8.35 2w3dA1 SER 182 HA 0.06 0.23 0.52 -0.75 4.49 4.55 2w3dA1 SER 182 HB2 0.04 -0.08 0.18 -0.04 3.95 4.04 2w3dA1 SER 182 HB3 0.04 0.18 0.09 -0.04 3.93 4.20 2w3dA1 ASP 183 H 0.04 0.22 0.18 -0.55 8.40 8.28 2w3dA1 ASP 183 HA 0.03 0.14 0.52 -0.75 4.63 4.58 2w3dA1 ASP 183 HB2 0.02 -0.02 0.12 -0.04 2.71 2.79 2w3dA1 ASP 183 HB3 0.02 0.06 0.04 -0.04 2.70 2.77 2w3dA1 ASP 184 H 0.03 0.09 -0.07 -0.55 8.40 7.90 2w3dA1 ASP 184 HA 0.01 0.11 0.49 -0.75 4.63 4.49 2w3dA1 ASP 184 HB2 0.02 -0.04 0.07 -0.04 2.71 2.72 2w3dA1 ASP 184 HB3 0.01 0.10 -0.04 -0.04 2.70 2.73 2w3dA1 ASP 185 H 0.05 -0.02 -0.35 -0.55 8.40 7.54 2w3dA1 ASP 185 HA 0.03 0.11 0.46 -0.75 4.63 4.48 2w3dA1 ASP 185 HB2 0.13 0.19 0.15 -0.04 2.71 3.14 2w3dA1 ASP 185 HB3 0.09 0.06 0.01 -0.04 2.70 2.82 2w3dA1 GLU 186 H 0.03 0.49 -0.13 -0.55 8.60 8.43 2w3dA1 GLU 186 HA -0.04 0.03 0.29 -0.75 4.29 3.82 2w3dA1 GLU 186 HB2 0.02 0.04 0.10 -0.04 2.09 2.21 2w3dA1 GLU 186 HB3 0.01 0.08 0.13 -0.04 1.99 2.17 2w3dA1 GLU 186 HG2 -0.01 -0.01 -0.05 -0.04 2.34 2.23 2w3dA1 GLU 186 HG3 -0.01 -0.01 -0.03 -0.04 2.34 2.24 2w3dA1 VAL 187 H 0.00 0.54 -0.13 -0.55 8.24 8.10 2w3dA1 VAL 187 HA -0.00 0.03 0.34 -0.75 4.13 3.75 2w3dA1 VAL 187 HB 0.00 0.04 0.15 -0.04 2.12 2.27 2w3dA1 VAL 187 HG13 0.00 -0.01 -0.10 -0.04 0.97 0.82 2w3dA1 VAL 187 HG23 0.01 0.02 0.04 -0.04 0.95 0.98 2w3dA1 LEU 188 H -0.01 0.49 -0.23 -0.55 8.37 8.08 2w3dA1 LEU 188 HA -0.01 0.01 0.49 -0.75 4.35 4.08 2w3dA1 LEU 188 HB2 -0.01 -0.03 0.09 -0.04 1.64 1.65 2w3dA1 LEU 188 HB3 -0.01 0.14 0.17 -0.04 1.64 1.91 2w3dA1 LEU 188 HG -0.03 0.00 -0.33 -0.04 1.64 1.25 2w3dA1 LEU 188 HD13 -0.02 -0.02 -0.01 -0.04 0.93 0.83 2w3dA1 LEU 188 HD23 -0.01 0.00 -0.09 -0.04 0.89 0.74 2w3dA1 VAL 189 H -0.04 0.60 -0.08 -0.55 8.24 8.17 2w3dA1 VAL 189 HA -0.05 0.00 0.45 -0.75 4.13 3.78 2w3dA1 VAL 189 HB -0.09 0.09 0.04 -0.04 2.12 2.13 2w3dA1 VAL 189 HG13 -0.09 -0.00 -0.17 -0.04 0.97 0.67 2w3dA1 VAL 189 HG23 -0.11 0.01 -0.03 -0.04 0.95 0.78 2w3dA1 GLN 190 H -0.03 0.61 -0.10 -0.55 8.47 8.40 2w3dA1 GLN 190 HA -0.01 0.07 0.46 -0.75 4.36 4.13 2w3dA1 GLN 190 HB2 -0.01 0.13 0.15 -0.04 2.15 2.37 2w3dA1 GLN 190 HB3 -0.00 -0.04 -0.01 -0.04 2.02 1.93 2w3dA1 GLN 190 HG2 -0.00 0.01 0.04 -0.04 2.40 2.41 2w3dA1 GLN 190 HG3 -0.01 0.14 0.04 -0.04 2.39 2.51 2w3dA1 GLN 190 HE21 0.01 -0.03 0.02 -0.04 6.97 6.92 2w3dA1 GLN 190 HE22 0.01 0.05 0.03 -0.04 7.69 7.74 2w3dA1 ALA 191 H -0.01 0.37 -0.34 -0.55 8.40 7.87 2w3dA1 ALA 191 HA -0.01 0.03 0.45 -0.75 4.34 4.05 2w3dA1 ALA 191 HB3 -0.01 0.03 0.12 -0.04 1.41 1.51 2w3dA1 LEU 192 H -0.02 0.52 -0.05 -0.55 8.37 8.27 2w3dA1 LEU 192 HA -0.02 0.00 0.53 -0.75 4.35 4.10 2w3dA1 LEU 192 HB2 -0.03 0.09 0.15 -0.04 1.64 1.80 2w3dA1 LEU 192 HB3 -0.03 -0.03 0.02 -0.04 1.64 1.55 2w3dA1 LEU 192 HG -0.02 0.07 0.04 -0.04 1.64 1.68 2w3dA1 LEU 192 HD13 -0.04 0.00 -0.08 -0.04 0.93 0.77 2w3dA1 LEU 192 HD23 -0.02 -0.02 0.01 -0.04 0.89 0.82 2w3dA1 ALA 193 H -0.02 0.57 -0.27 -0.55 8.40 8.14 2w3dA1 ALA 193 HA -0.01 -0.00 0.46 -0.75 4.34 4.03 2w3dA1 ALA 193 HB3 0.00 0.05 0.03 -0.04 1.41 1.45 2w3dA1 ALA 194 H -0.00 0.47 -0.13 -0.55 8.40 8.20 2w3dA1 ALA 194 HA 0.01 0.16 0.59 -0.75 4.34 4.35 2w3dA1 ALA 194 HB3 0.00 0.03 0.15 -0.04 1.41 1.56 2w3dA1 ALA 195 H -0.02 0.45 -0.20 -0.55 8.40 8.08 2w3dA1 ALA 195 HA -0.03 0.00 0.48 -0.75 4.34 4.04 2w3dA1 ALA 195 HB3 -0.02 0.03 0.09 -0.04 1.41 1.47 2w3dA1 ALA 196 H -0.03 0.57 -0.14 -0.55 8.40 8.26 2w3dA1 ALA 196 HA -0.05 -0.03 0.43 -0.75 4.34 3.93 2w3dA1 ALA 196 HB3 -0.02 0.04 0.06 -0.04 1.41 1.44 2w3dA1 GLY 197 H -0.02 0.71 -0.18 -0.55 8.43 8.39 2w3dA1 GLY 197 HA2 -0.15 -0.01 0.20 -0.51 4.01 3.54 2w3dA1 GLY 197 HA3 -0.02 0.18 0.05 -0.51 4.01 3.71 2w3dA1 ILE 198 H -0.07 0.61 -0.15 -0.55 8.25 8.09 2w3dA1 ILE 198 HA -0.11 -0.03 0.42 -0.75 4.18 3.70 2w3dA1 ILE 198 HB -0.05 0.17 0.19 -0.04 1.89 2.15 2w3dA1 ILE 198 HG12 -0.03 -0.08 0.05 -0.04 1.49 1.39 2w3dA1 ILE 198 HG13 -0.03 0.13 0.11 -0.04 1.21 1.38 2w3dA1 ILE 198 HG23 -0.05 -0.03 -0.16 -0.04 0.93 0.66 2w3dA1 ILE 198 HD13 -0.02 -0.03 -0.03 -0.04 0.88 0.76 2w3dA1 ALA 199 H -0.10 0.55 -0.22 -0.55 8.40 8.09 2w3dA1 ALA 199 HA -0.08 -0.03 0.42 -0.75 4.34 3.90 2w3dA1 ALA 199 HB3 -0.07 0.02 0.08 -0.04 1.41 1.40 2w3dA1 VAL 200 H -0.19 0.74 -0.03 -0.55 8.24 8.21 2w3dA1 VAL 200 HA -0.11 -0.02 0.41 -0.75 4.13 3.65 2w3dA1 VAL 200 HB -0.42 0.07 0.09 -0.04 2.12 1.81 2w3dA1 VAL 200 HG13 0.02 0.01 -0.05 -0.04 0.97 0.90 2w3dA1 VAL 200 HG23 -0.04 0.05 -0.01 -0.04 0.95 0.90 2w3dA1 ALA 201 H -0.51 0.67 -0.15 -0.55 8.40 7.87 2w3dA1 ALA 201 HA -0.29 0.03 0.34 -0.75 4.34 3.67 2w3dA1 ALA 201 HB3 -0.35 0.01 0.05 -0.04 1.41 1.07 2w3dA1 ASN 202 H -0.14 0.37 -0.37 -0.55 8.53 7.84 2w3dA1 ASN 202 HA -0.04 0.15 0.72 -0.75 4.76 4.84 2w3dA1 ASN 202 HB2 -0.07 0.15 0.12 -0.04 2.88 3.04 2w3dA1 ASN 202 HB3 -0.04 -0.08 -0.00 -0.04 2.79 2.63 2w3dA1 ASN 202 HD21 -0.04 -0.11 -0.01 -0.04 7.03 6.82 2w3dA1 ASN 202 HD22 -0.07 0.51 0.09 -0.04 7.74 8.23 2w3dA1 ALA 203 H -0.07 0.60 0.04 -0.55 8.40 8.42 2w3dA1 ALA 203 HA -0.03 -0.02 0.53 -0.75 4.34 4.07 2w3dA1 ALA 203 HB3 -0.04 -0.00 0.11 -0.04 1.41 1.43 2w3dA1 ARG 204 H -0.03 0.20 -0.50 -0.55 8.46 7.57 2w3dA1 ARG 204 HA 0.02 0.06 0.45 -0.75 4.34 4.12 2w3dA1 ARG 204 HB2 0.04 0.06 0.05 -0.04 1.90 2.01 2w3dA1 ARG 204 HB3 0.03 0.08 0.07 -0.04 1.80 1.95 2w3dA1 ARG 204 HG2 0.07 -0.03 -0.22 -0.04 1.67 1.45 2w3dA1 ARG 204 HG3 0.07 -0.04 0.00 -0.04 1.67 1.65 2w3dA1 ARG 204 HD2 0.21 0.01 -0.05 -0.04 3.22 3.36 2w3dA1 ARG 204 HD3 0.13 -0.08 -0.04 -0.04 3.22 3.18 2w3dA1 LEU 205 H 0.00 0.35 -0.15 -0.55 8.37 8.02 2w3dA1 LEU 205 HA 0.01 0.12 0.38 -0.75 4.35 4.11