============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 24 rings ring int. center anis. iso. PHE 6 1.000 78.493 -31.040 -9.841 -99.200 -91.000 TYR 18 0.840 75.318 -39.018 9.822 -99.200 -91.000 PHE 34 1.000 79.386 -39.190 28.755 -99.200 -91.000 HIS 43 0.900 76.519 -32.247 34.374 -99.200 -91.000 TYR 48 0.840 93.187 -38.807 32.523 -99.200 -91.000 HIS 62 0.900 79.585 -34.742 15.873 -99.200 -91.000 TYR 70 0.840 77.262 -26.865 7.145 -99.200 -91.000 PHE 72 1.000 83.696 -29.462 -2.201 -99.200 -91.000 PHE 74 1.000 74.774 -21.643 -1.204 -99.200 -91.000 PHE 77 1.000 75.777 -30.326 -3.868 -99.200 -91.000 TYR 79 0.840 80.456 -24.557 -10.123 -99.200 -91.000 PHE 81 1.000 72.316 -29.599 -9.063 -99.200 -91.000 PHE 87 1.000 90.487 -29.728 -17.532 -99.200 -91.000 TRP 90 1.040 86.943 -33.571 -12.148 -99.200 -91.000 TRP6 90 1.020 86.302 -35.729 -11.410 -99.200 -91.000 HIS 92 0.900 86.534 -25.647 -6.631 -99.200 -91.000 PHE 93 1.000 84.497 -32.051 -6.543 -99.200 -91.000 PHE 96 1.000 85.870 -26.389 -0.131 -99.200 -91.000 HIS 103 0.900 90.490 -27.647 10.299 -99.200 -91.000 TYR 107 0.840 91.469 -27.698 16.578 -99.200 -91.000 TYR 120 0.840 93.430 -20.901 10.223 -99.200 -91.000 TRP 136 1.040 84.431 -14.148 -12.016 -99.200 -91.000 TRP6 136 1.020 84.208 -11.788 -12.071 -99.200 -91.000 HIS 141 0.900 76.064 -20.688 -17.690 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3dwwA1 PRO 11 HA 0.10 -0.06 0.21 -0.51 4.44 4.18 3dwwA1 PRO 11 HB2 0.04 0.10 -0.04 -0.04 2.28 2.35 3dwwA1 PRO 11 HB3 0.03 -0.09 0.10 -0.04 2.02 2.02 3dwwA1 PRO 11 HG2 0.03 0.06 0.06 -0.04 2.03 2.15 3dwwA1 PRO 11 HG3 0.02 -0.01 0.07 -0.04 2.03 2.07 3dwwA1 PRO 11 HD2 0.04 0.02 0.09 -0.04 3.68 3.78 3dwwA1 PRO 11 HD3 0.03 0.03 0.06 -0.04 3.65 3.73 3dwwA1 ALA 12 H 0.04 0.18 0.06 -0.55 8.40 8.13 3dwwA1 ALA 12 HA 0.07 0.12 0.34 -0.75 4.34 4.12 3dwwA1 ALA 12 HB3 0.05 0.04 0.15 -0.04 1.41 1.61 3dwwA1 LEU 13 H 0.06 0.13 0.10 -0.55 8.37 8.11 3dwwA1 LEU 13 HA 0.13 0.06 0.28 -0.75 4.35 4.06 3dwwA1 LEU 13 HB2 0.04 0.02 0.04 -0.04 1.64 1.70 3dwwA1 LEU 13 HB3 0.04 0.00 0.01 -0.04 1.64 1.65 3dwwA1 LEU 13 HG 0.01 -0.03 0.12 -0.04 1.64 1.70 3dwwA1 LEU 13 HD13 0.02 0.01 0.02 -0.04 0.93 0.94 3dwwA1 LEU 13 HD23 -0.02 0.01 0.03 -0.04 0.89 0.88 3dwwA1 PRO 14 HA -0.01 0.05 0.66 -0.51 4.44 4.63 3dwwA1 PRO 14 HB2 0.21 0.04 -0.02 -0.04 2.28 2.46 3dwwA1 PRO 14 HB3 0.09 0.02 0.05 -0.04 2.02 2.15 3dwwA1 PRO 14 HG2 0.13 0.10 -0.11 -0.04 2.03 2.12 3dwwA1 PRO 14 HG3 0.09 0.05 -0.05 -0.04 2.03 2.07 3dwwA1 PRO 14 HD2 0.05 -0.03 -1.24 -0.04 3.68 2.42 3dwwA1 PRO 14 HD3 0.05 0.07 -0.14 -0.04 3.65 3.59 3dwwA1 ALA 15 H -0.34 0.52 0.02 -0.55 8.40 8.05 3dwwA1 ALA 15 HA -2.07 -0.06 0.35 -0.75 4.34 1.81 3dwwA1 ALA 15 HB3 -0.93 0.02 0.12 -0.04 1.41 0.57 3dwwA1 PHE 16 H -0.25 0.21 -1.03 -0.55 8.34 6.71 3dwwA1 PHE 16 HA -0.39 0.10 0.65 -0.75 4.62 4.23 3dwwA1 PHE 16 HB2 -0.20 0.19 0.02 -0.04 3.15 3.11 3dwwA1 PHE 16 HB3 -0.24 -0.05 -0.01 -0.04 3.06 2.72 3dwwA1 PHE 16 HD2 -0.44 0.01 -0.26 -0.04 7.28 6.55 3dwwA1 PHE 16 HE2 -0.37 -0.05 -0.18 -0.04 7.38 6.74 3dwwA1 PHE 16 HZ -0.46 0.01 -0.03 -0.04 7.32 6.80 3dwwA1 LEU 17 H -0.14 0.58 0.17 -0.55 8.37 8.43 3dwwA1 LEU 17 HA 0.00 0.04 0.41 -0.75 4.35 4.05 3dwwA1 LEU 17 HB2 -0.06 -0.00 0.23 -0.04 1.64 1.78 3dwwA1 LEU 17 HB3 -0.01 -0.05 0.11 -0.04 1.64 1.65 3dwwA1 LEU 17 HG -0.02 0.09 0.32 -0.04 1.64 1.99 3dwwA1 LEU 17 HD13 0.03 -0.01 0.04 -0.04 0.93 0.94 3dwwA1 LEU 17 HD23 0.03 -0.02 0.02 -0.04 0.89 0.88 3dwwA1 LEU 18 H -0.28 0.30 -0.17 -0.55 8.37 7.67 3dwwA1 LEU 18 HA -0.05 -0.04 0.15 -0.75 4.35 3.66 3dwwA1 LEU 18 HB2 -0.31 0.10 -0.04 -0.04 1.64 1.34 3dwwA1 LEU 18 HB3 -0.04 -0.03 0.09 -0.04 1.64 1.61 3dwwA1 LEU 18 HG -0.12 0.09 0.02 -0.04 1.64 1.58 3dwwA1 LEU 18 HD13 0.22 0.01 -0.01 -0.04 0.93 1.10 3dwwA1 LEU 18 HD23 0.03 -0.03 -0.01 -0.04 0.89 0.83 3dwwA1 CYS 19 H -0.26 0.30 -0.72 -0.55 8.50 7.27 3dwwA1 CYS 19 HA 0.12 -0.00 0.49 -0.75 4.58 4.43 3dwwA1 CYS 19 HB2 0.05 0.13 0.06 -0.04 2.97 3.17 3dwwA1 CYS 19 HB3 0.21 -0.01 0.10 -0.04 2.97 3.22 3dwwA1 SER 20 H 0.04 0.66 -0.02 -0.55 8.46 8.59 3dwwA1 SER 20 HA 0.12 0.08 0.64 -0.75 4.49 4.57 3dwwA1 SER 20 HB2 0.07 -0.05 0.08 -0.04 3.95 4.01 3dwwA1 SER 20 HB3 0.10 0.03 0.16 -0.04 3.93 4.18 3dwwA1 THR 21 H 0.03 0.25 0.02 -0.55 8.28 8.03 3dwwA1 THR 21 HA 0.04 0.02 0.22 -0.75 4.39 3.92 3dwwA1 THR 21 HB 0.03 0.06 -0.02 -0.04 4.32 4.34 3dwwA1 THR 21 HG23 0.03 0.00 0.02 -0.04 1.22 1.22 3dwwA1 LEU 22 H 0.04 0.61 -0.20 -0.55 8.37 8.28 3dwwA1 LEU 22 HA 0.05 0.03 0.39 -0.75 4.35 4.06 3dwwA1 LEU 22 HB2 0.07 0.11 0.11 -0.04 1.64 1.89 3dwwA1 LEU 22 HB3 0.06 -0.05 0.06 -0.04 1.64 1.67 3dwwA1 LEU 22 HG 0.02 0.06 0.13 -0.04 1.64 1.81 3dwwA1 LEU 22 HD13 0.06 -0.01 -0.04 -0.04 0.93 0.90 3dwwA1 LEU 22 HD23 0.04 -0.02 -0.03 -0.04 0.89 0.84 3dwwA1 LEU 23 H 0.10 0.39 -0.14 -0.55 8.37 8.18 3dwwA1 LEU 23 HA 0.08 0.03 0.60 -0.75 4.35 4.30 3dwwA1 LEU 23 HB2 0.17 0.30 0.17 -0.04 1.64 2.24 3dwwA1 LEU 23 HB3 0.14 -0.06 0.15 -0.04 1.64 1.83 3dwwA1 LEU 23 HG 0.16 -0.11 0.02 -0.04 1.64 1.67 3dwwA1 LEU 23 HD13 0.51 0.07 0.07 -0.04 0.93 1.54 3dwwA1 LEU 23 HD23 0.02 -0.02 -0.03 -0.04 0.89 0.82 3dwwA1 VAL 24 H 0.08 0.56 -0.18 -0.55 8.24 8.16 3dwwA1 VAL 24 HA 0.11 -0.02 0.64 -0.75 4.13 4.10 3dwwA1 VAL 24 HB 0.06 0.14 0.06 -0.04 2.12 2.34 3dwwA1 VAL 24 HG13 0.07 -0.02 -0.19 -0.04 0.97 0.79 3dwwA1 VAL 24 HG23 0.07 0.06 -0.02 -0.04 0.95 1.02 3dwwA1 ILE 25 H 0.05 0.43 -0.05 -0.55 8.25 8.14 3dwwA1 ILE 25 HA 0.04 -0.05 0.36 -0.75 4.18 3.77 3dwwA1 ILE 25 HB 0.04 0.19 0.23 -0.04 1.89 2.30 3dwwA1 ILE 25 HG12 0.03 -0.06 0.07 -0.04 1.49 1.49 3dwwA1 ILE 25 HG13 0.04 0.28 0.21 -0.04 1.21 1.70 3dwwA1 ILE 25 HG23 0.02 -0.00 -0.10 -0.04 0.93 0.80 3dwwA1 ILE 25 HD13 0.03 -0.03 0.02 -0.04 0.88 0.86 3dwwA1 LYS 26 H 0.04 0.58 -0.06 -0.55 8.42 8.42 3dwwA1 LYS 26 HA 0.01 -0.02 0.34 -0.75 4.32 3.90 3dwwA1 LYS 26 HB2 0.03 0.05 0.16 -0.04 1.87 2.07 3dwwA1 LYS 26 HB3 0.05 -0.01 0.18 -0.04 1.79 1.96 3dwwA1 LYS 26 HG2 0.03 -0.04 -0.02 -0.04 1.46 1.39 3dwwA1 LYS 26 HG3 0.02 0.04 -0.17 -0.04 1.46 1.31 3dwwA1 LYS 26 HD2 0.01 0.01 0.09 -0.04 1.69 1.76 3dwwA1 LYS 26 HD3 0.02 -0.01 0.03 -0.04 1.68 1.68 3dwwA1 LYS 26 HE2 0.04 -0.03 -0.15 -0.04 2.99 2.80 3dwwA1 LYS 26 HE3 0.01 0.03 -0.09 -0.04 2.99 2.90 3dwwA1 MET 27 H 0.05 0.57 -0.14 -0.55 8.47 8.41 3dwwA1 MET 27 HA -0.03 0.11 0.86 -0.75 4.52 4.71 3dwwA1 MET 27 HB2 0.07 0.22 0.31 -0.04 2.15 2.71 3dwwA1 MET 27 HB3 0.10 -0.09 0.20 -0.04 2.03 2.20 3dwwA1 MET 27 HG2 -0.01 -0.12 0.03 -0.04 2.63 2.49 3dwwA1 MET 27 HG3 0.00 0.07 0.11 -0.04 2.56 2.71 3dwwA1 MET 27 HE3 -0.03 0.01 -0.02 -0.04 2.10 2.01 3dwwA1 TYR 28 H 0.18 0.13 0.24 -0.55 8.29 8.28 3dwwA1 TYR 28 HA -0.00 -0.00 0.01 -0.75 4.56 3.82 3dwwA1 TYR 28 HB2 0.03 0.02 0.17 -0.04 3.06 3.24 3dwwA1 TYR 28 HB3 0.02 -0.00 0.06 -0.04 2.98 3.02 3dwwA1 TYR 28 HD2 0.03 -0.00 0.07 -0.04 7.15 7.20 3dwwA1 TYR 28 HE2 0.04 0.01 -0.02 -0.04 6.85 6.84 3dwwA1 VAL 29 H 0.06 0.67 -0.16 -0.55 8.24 8.26 3dwwA1 VAL 29 HA 0.06 0.12 1.10 -0.75 4.13 4.65 3dwwA1 VAL 29 HB 0.04 -0.02 0.07 -0.04 2.12 2.17 3dwwA1 VAL 29 HG13 0.01 0.01 -0.10 -0.04 0.97 0.85 3dwwA1 VAL 29 HG23 0.04 -0.01 0.01 -0.04 0.95 0.95 3dwwA1 VAL 30 H -0.03 0.67 0.07 -0.55 8.24 8.39 3dwwA1 VAL 30 HA -0.07 -0.08 0.61 -0.75 4.13 3.84 3dwwA1 VAL 30 HB -0.09 0.40 0.25 -0.04 2.12 2.64 3dwwA1 VAL 30 HG13 -0.12 -0.05 0.08 -0.04 0.97 0.85 3dwwA1 VAL 30 HG23 -0.03 0.01 0.08 -0.04 0.95 0.96 3dwwA1 ALA 31 H -0.18 0.28 -0.24 -0.55 8.40 7.71 3dwwA1 ALA 31 HA -0.35 0.08 0.61 -0.75 4.34 3.93 3dwwA1 ALA 31 HB3 -0.76 0.04 -0.01 -0.04 1.41 0.64 3dwwA1 ILE 32 H -0.06 0.28 -0.29 -0.55 8.25 7.63 3dwwA1 ILE 32 HA 0.00 0.03 0.42 -0.75 4.18 3.88 3dwwA1 ILE 32 HB 0.05 0.05 0.19 -0.04 1.89 2.14 3dwwA1 ILE 32 HG12 0.17 -0.06 0.02 -0.04 1.49 1.58 3dwwA1 ILE 32 HG13 0.23 0.05 0.08 -0.04 1.21 1.52 3dwwA1 ILE 32 HG23 0.04 -0.02 -0.02 -0.04 0.93 0.89 3dwwA1 ILE 32 HD13 0.17 -0.02 0.03 -0.04 0.88 1.02 3dwwA1 ILE 33 H -0.04 0.65 -0.09 -0.55 8.25 8.22 3dwwA1 ILE 33 HA -0.02 0.07 0.63 -0.75 4.18 4.11 3dwwA1 ILE 33 HB -0.04 0.02 0.17 -0.04 1.89 2.00 3dwwA1 ILE 33 HG12 -0.01 -0.03 0.00 -0.04 1.49 1.41 3dwwA1 ILE 33 HG13 -0.01 0.08 0.04 -0.04 1.21 1.28 3dwwA1 ILE 33 HG23 -0.02 -0.00 -0.10 -0.04 0.93 0.76 3dwwA1 ILE 33 HD13 -0.01 -0.01 -0.03 -0.04 0.88 0.79 3dwwA1 THR 34 H -0.07 0.28 -0.05 -0.55 8.28 7.89 3dwwA1 THR 34 HA -0.05 0.01 0.32 -0.75 4.39 3.91 3dwwA1 THR 34 HB -0.07 -0.06 -0.01 -0.04 4.32 4.14 3dwwA1 THR 34 HG23 -0.11 -0.01 0.07 -0.04 1.22 1.13 3dwwA1 GLY 35 H -0.06 0.40 -0.21 -0.55 8.43 8.02 3dwwA1 GLY 35 HA2 -0.04 -0.02 0.29 -0.51 4.01 3.73 3dwwA1 GLY 35 HA3 -0.02 0.11 0.27 -0.51 4.01 3.86 3dwwA1 GLN 36 H -0.03 0.37 -0.20 -0.55 8.47 8.06 3dwwA1 GLN 36 HA -0.02 -0.02 0.57 -0.75 4.36 4.14 3dwwA1 GLN 36 HB2 -0.01 0.19 0.26 -0.04 2.15 2.55 3dwwA1 GLN 36 HB3 -0.01 -0.10 0.05 -0.04 2.02 1.92 3dwwA1 GLN 36 HG2 0.00 -0.10 0.15 -0.04 2.40 2.40 3dwwA1 GLN 36 HG3 0.01 0.01 0.13 -0.04 2.39 2.50 3dwwA1 GLN 36 HE21 0.02 -0.03 0.01 -0.04 6.97 6.92 3dwwA1 GLN 36 HE22 0.03 -0.00 0.02 -0.04 7.69 7.70 3dwwA1 VAL 37 H -0.03 0.90 -0.06 -0.55 8.24 8.50 3dwwA1 VAL 37 HA -0.02 -0.01 0.41 -0.75 4.13 3.76 3dwwA1 VAL 37 HB -0.03 0.16 0.06 -0.04 2.12 2.27 3dwwA1 VAL 37 HG13 -0.02 -0.03 -0.05 -0.04 0.97 0.83 3dwwA1 VAL 37 HG23 -0.02 0.01 -0.02 -0.04 0.95 0.88 3dwwA1 ARG 38 H -0.05 0.40 -0.25 -0.55 8.46 8.02 3dwwA1 ARG 38 HA -0.07 0.02 0.44 -0.75 4.34 3.98 3dwwA1 ARG 38 HB2 -0.07 0.06 0.03 -0.04 1.90 1.87 3dwwA1 ARG 38 HB3 -0.09 0.11 0.16 -0.04 1.80 1.94 3dwwA1 ARG 38 HG2 -0.25 -0.04 -0.19 -0.04 1.67 1.15 3dwwA1 ARG 38 HG3 -0.15 -0.02 -0.01 -0.04 1.67 1.45 3dwwA1 ARG 38 HD2 -0.12 -0.01 -0.06 -0.04 3.22 2.98 3dwwA1 ARG 38 HD3 -0.13 0.03 -0.04 -0.04 3.22 3.03 3dwwA1 LEU 39 H -0.06 0.67 0.05 -0.55 8.37 8.49 3dwwA1 LEU 39 HA -0.10 -0.03 0.33 -0.75 4.35 3.80 3dwwA1 LEU 39 HB2 -0.04 0.12 0.18 -0.04 1.64 1.86 3dwwA1 LEU 39 HB3 -0.04 -0.02 0.09 -0.04 1.64 1.63 3dwwA1 LEU 39 HG -0.10 -0.06 0.02 -0.04 1.64 1.46 3dwwA1 LEU 39 HD13 -0.04 0.01 -0.01 -0.04 0.93 0.85 3dwwA1 LEU 39 HD23 -0.05 -0.01 0.04 -0.04 0.89 0.82 3dwwA1 ARG 40 H -0.04 0.24 -0.65 -0.55 8.46 7.46 3dwwA1 ARG 40 HA -0.02 0.11 0.75 -0.75 4.34 4.44 3dwwA1 ARG 40 HB2 -0.02 0.01 0.05 -0.04 1.90 1.91 3dwwA1 ARG 40 HB3 -0.02 0.12 0.06 -0.04 1.80 1.93 3dwwA1 ARG 40 HG2 -0.01 -0.03 -0.06 -0.04 1.67 1.54 3dwwA1 ARG 40 HG3 -0.01 -0.00 0.03 -0.04 1.67 1.65 3dwwA1 ARG 40 HD2 -0.01 0.01 0.01 -0.04 3.22 3.19 3dwwA1 ARG 40 HD3 -0.01 -0.03 -0.00 -0.04 3.22 3.14 3dwwA1 LYS 41 H -0.03 0.33 -0.03 -0.55 8.42 8.13 3dwwA1 LYS 41 HA -0.01 0.07 0.46 -0.75 4.32 4.09 3dwwA1 LYS 41 HB2 -0.03 0.07 0.17 -0.04 1.87 2.04 3dwwA1 LYS 41 HB3 -0.01 -0.10 0.11 -0.04 1.79 1.75 3dwwA1 LYS 41 HG2 -0.01 -0.05 0.01 -0.04 1.46 1.36 3dwwA1 LYS 41 HG3 -0.02 0.29 0.11 -0.04 1.46 1.80 3dwwA1 LYS 41 HD2 -0.02 -0.00 -0.03 -0.04 1.69 1.60 3dwwA1 LYS 41 HD3 -0.01 -0.06 0.01 -0.04 1.68 1.58 3dwwA1 LYS 41 HE2 -0.01 -0.03 -0.01 -0.04 2.99 2.91 3dwwA1 LYS 41 HE3 -0.01 0.01 -0.01 -0.04 2.99 2.94 3dwwA1 LYS 42 H -0.03 0.13 -0.65 -0.55 8.42 7.31 3dwwA1 LYS 42 HA -0.03 -0.13 0.28 -0.75 4.32 3.69 3dwwA1 LYS 42 HB2 -0.03 0.22 -0.03 -0.04 1.87 1.99 3dwwA1 LYS 42 HB3 0.02 0.05 0.06 -0.04 1.79 1.88 3dwwA1 LYS 42 HG2 -0.05 0.04 0.00 -0.04 1.46 1.41 3dwwA1 LYS 42 HG3 0.03 -0.20 -0.01 -0.04 1.46 1.24 3dwwA1 LYS 42 HD2 -0.34 -0.08 -0.02 -0.04 1.69 1.22 3dwwA1 LYS 42 HD3 -0.17 0.18 -0.10 -0.04 1.68 1.55 3dwwA1 LYS 42 HE2 -0.44 -0.01 -0.12 -0.04 2.99 2.37 3dwwA1 LYS 42 HE3 -0.22 0.03 -0.04 -0.04 2.99 2.72 3dwwA1 ALA 43 H 0.15 0.09 0.15 -0.55 8.40 8.24 3dwwA1 ALA 43 HA 0.06 0.21 0.75 -0.75 4.34 4.61 3dwwA1 ALA 43 HB3 0.06 -0.02 0.16 -0.04 1.41 1.57 3dwwA1 PHE 44 H 0.38 -0.02 -0.16 -0.55 8.34 7.98 3dwwA1 PHE 44 HA -0.02 -0.01 0.54 -0.75 4.62 4.38 3dwwA1 PHE 44 HB2 -0.02 0.07 0.02 -0.04 3.15 3.18 3dwwA1 PHE 44 HB3 -0.02 -0.07 0.05 -0.04 3.06 2.98 3dwwA1 PHE 44 HD2 -0.03 -0.10 -0.04 -0.04 7.28 7.07 3dwwA1 PHE 44 HE2 -0.04 -0.02 -0.08 -0.04 7.38 7.21 3dwwA1 PHE 44 HZ -0.03 -0.01 -0.07 -0.04 7.32 7.17 3dwwA1 ALA 45 H 0.09 0.09 0.11 -0.55 8.40 8.14 3dwwA1 ALA 45 HA 0.02 0.08 0.31 -0.75 4.34 3.99 3dwwA1 ALA 45 HB3 0.03 0.07 0.26 -0.04 1.41 1.73 3dwwA1 ASN 46 H -0.11 -0.15 0.09 -0.55 8.53 7.82 3dwwA1 ASN 46 HA -0.06 0.20 0.33 -0.75 4.76 4.48 3dwwA1 ASN 46 HB2 -0.17 0.03 -0.07 -0.04 2.88 2.63 3dwwA1 ASN 46 HB3 -0.13 -0.01 -0.00 -0.04 2.79 2.60 3dwwA1 ASN 46 HD21 -0.18 -0.24 -0.50 -0.04 7.03 6.07 3dwwA1 ASN 46 HD22 -0.10 0.18 0.04 -0.04 7.74 7.81 3dwwA1 PRO 47 HA -0.02 -0.01 0.23 -0.51 4.44 4.13 3dwwA1 PRO 47 HB2 -0.02 0.10 0.17 -0.04 2.28 2.49 3dwwA1 PRO 47 HB3 -0.02 -0.01 0.16 -0.04 2.02 2.12 3dwwA1 PRO 47 HG2 -0.04 0.00 -0.02 -0.04 2.03 1.94 3dwwA1 PRO 47 HG3 -0.03 0.00 0.07 -0.04 2.03 2.04 3dwwA1 PRO 47 HD2 -0.06 0.01 0.13 -0.04 3.68 3.71 3dwwA1 PRO 47 HD3 -0.03 0.13 0.20 -0.04 3.65 3.90 3dwwA1 GLU 48 H -0.01 0.18 -0.41 -0.55 8.60 7.82 3dwwA1 GLU 48 HA -0.00 -0.05 0.32 -0.75 4.29 3.81 3dwwA1 GLU 48 HB2 -0.00 -0.08 -0.04 -0.04 2.09 1.92 3dwwA1 GLU 48 HB3 -0.00 0.10 0.35 -0.04 1.99 2.40 3dwwA1 GLU 48 HG2 0.00 -0.01 -0.10 -0.04 2.34 2.20 3dwwA1 GLU 48 HG3 0.00 -0.01 0.03 -0.04 2.34 2.32 3dwwA1 ASP 49 H -0.00 0.13 0.06 -0.55 8.40 8.04 3dwwA1 ASP 49 HA 0.02 0.07 0.59 -0.75 4.63 4.56 3dwwA1 ASP 49 HB2 -0.03 0.26 -0.32 -0.04 2.71 2.57 3dwwA1 ASP 49 HB3 -0.03 -0.10 -0.29 -0.04 2.70 2.24 3dwwA1 ALA 50 H 0.05 0.15 0.17 -0.55 8.40 8.22 3dwwA1 ALA 50 HA 0.01 0.06 0.56 -0.75 4.34 4.21 3dwwA1 ALA 50 HB3 0.03 0.01 0.12 -0.04 1.41 1.53 3dwwA1 LEU 51 H -0.01 0.03 0.02 -0.55 8.37 7.86 3dwwA1 LEU 51 HA -0.18 0.24 0.48 -0.75 4.35 4.13 3dwwA1 LEU 51 HB2 0.04 -0.25 0.20 -0.04 1.64 1.60 3dwwA1 LEU 51 HB3 0.05 -0.06 0.07 -0.04 1.64 1.67 3dwwA1 LEU 51 HG 0.02 -0.02 0.07 -0.04 1.64 1.67 3dwwA1 LEU 51 HD13 0.05 0.02 -0.05 -0.04 0.93 0.90 3dwwA1 LEU 51 HD23 0.16 0.00 0.01 -0.04 0.89 1.02 3dwwA1 ARG 52 H -0.10 -0.00 0.07 -0.55 8.46 7.87 3dwwA1 ARG 52 HA -0.13 -0.03 0.27 -0.75 4.34 3.69 3dwwA1 ARG 52 HB2 -0.09 -0.13 0.17 -0.04 1.90 1.81 3dwwA1 ARG 52 HB3 -0.10 -0.03 0.09 -0.04 1.80 1.72 3dwwA1 ARG 52 HG2 -0.56 0.15 0.00 -0.04 1.67 1.22 3dwwA1 ARG 52 HG3 0.02 -0.09 0.01 -0.04 1.67 1.57 3dwwA1 ARG 52 HD2 -0.00 -0.10 -0.01 -0.04 3.22 3.06 3dwwA1 ARG 52 HD3 -0.07 -0.18 -0.21 -0.04 3.22 2.71 3dwwA1 HIS 53 H -0.06 0.07 0.04 -0.55 8.41 7.92 3dwwA1 HIS 53 HA -0.01 -0.03 0.35 -0.75 4.63 4.18 3dwwA1 HIS 53 HB2 -0.05 -0.01 0.02 -0.04 3.26 3.19 3dwwA1 HIS 53 HB3 -0.02 -0.01 0.01 -0.04 3.20 3.14 3dwwA1 HIS 53 HD2 -0.02 -0.07 -0.20 -0.04 6.97 6.64 3dwwA1 HIS 53 HE1 -0.04 0.06 0.00 -0.04 7.75 7.73 3dwwA1 GLY 54 H 0.04 0.14 0.02 -0.55 8.43 8.08 3dwwA1 GLY 54 HA2 -0.03 0.12 0.73 -0.51 4.01 4.33 3dwwA1 GLY 54 HA3 0.04 0.00 0.30 -0.51 4.01 3.84 3dwwA1 GLY 55 H -0.03 0.20 0.03 -0.55 8.43 8.09 3dwwA1 GLY 55 HA2 0.02 -0.00 0.23 -0.51 4.01 3.74 3dwwA1 GLY 55 HA3 0.02 0.13 0.57 -0.51 4.01 4.22 3dwwA1 PRO 56 HA -0.01 0.20 0.76 -0.51 4.44 4.88 3dwwA1 PRO 56 HB2 -0.04 0.04 0.05 -0.04 2.28 2.29 3dwwA1 PRO 56 HB3 -0.04 0.12 0.06 -0.04 2.02 2.12 3dwwA1 PRO 56 HG2 -0.07 -0.23 0.22 -0.04 2.03 1.91 3dwwA1 PRO 56 HG3 -0.13 0.12 0.10 -0.04 2.03 2.08 3dwwA1 PRO 56 HD2 -0.04 0.14 0.25 -0.04 3.68 3.99 3dwwA1 PRO 56 HD3 -0.07 -0.14 0.25 -0.04 3.65 3.64 3dwwA1 GLN 57 H -0.04 0.06 0.14 -0.55 8.47 8.09 3dwwA1 GLN 57 HA 0.03 0.22 0.78 -0.75 4.36 4.63 3dwwA1 GLN 57 HB2 -0.11 -0.12 0.06 -0.04 2.15 1.94 3dwwA1 GLN 57 HB3 -0.19 -0.07 0.10 -0.04 2.02 1.82 3dwwA1 GLN 57 HG2 -0.02 0.10 -0.02 -0.04 2.40 2.43 3dwwA1 GLN 57 HG3 -0.05 0.03 0.03 -0.04 2.39 2.36 3dwwA1 GLN 57 HE21 -0.01 0.03 0.03 -0.04 6.97 6.97 3dwwA1 GLN 57 HE22 -0.01 0.04 0.02 -0.04 7.69 7.69 3dwwA1 TYR 58 H 0.25 0.18 0.08 -0.55 8.29 8.25 3dwwA1 TYR 58 HA 0.01 0.10 0.53 -0.75 4.56 4.45 3dwwA1 TYR 58 HB2 0.01 0.06 0.06 -0.04 3.06 3.15 3dwwA1 TYR 58 HB3 0.01 0.07 0.13 -0.04 2.98 3.14 3dwwA1 TYR 58 HD2 0.01 0.05 0.02 -0.04 7.15 7.19 3dwwA1 TYR 58 HE2 0.01 0.06 0.04 -0.04 6.85 6.91 3dwwA1 CYS 59 H -1.64 0.08 -0.02 -0.55 8.50 6.37 3dwwA1 CYS 59 HA -0.26 0.09 0.22 -0.75 4.58 3.87 3dwwA1 CYS 59 HB2 -0.58 -0.09 0.12 -0.04 2.97 2.37 3dwwA1 CYS 59 HB3 -0.23 0.10 0.02 -0.04 2.97 2.82 3dwwA1 ARG 60 H -0.14 -0.00 -0.15 -0.55 8.46 7.61 3dwwA1 ARG 60 HA 0.04 0.05 0.32 -0.75 4.34 3.99 3dwwA1 ARG 60 HB2 -0.03 0.03 0.13 -0.04 1.90 1.99 3dwwA1 ARG 60 HB3 -0.04 -0.07 0.15 -0.04 1.80 1.81 3dwwA1 ARG 60 HG2 0.17 0.04 -0.18 -0.04 1.67 1.66 3dwwA1 ARG 60 HG3 0.19 -0.04 -0.06 -0.04 1.67 1.72 3dwwA1 ARG 60 HD2 -0.30 0.07 -0.04 -0.04 3.22 2.90 3dwwA1 ARG 60 HD3 -0.14 -0.08 0.09 -0.04 3.22 3.05 3dwwA1 SER 61 H 0.01 0.18 -0.05 -0.55 8.46 8.06 3dwwA1 SER 61 HA 0.10 0.08 0.47 -0.75 4.49 4.38 3dwwA1 SER 61 HB2 0.06 0.01 -0.12 -0.04 3.95 3.86 3dwwA1 SER 61 HB3 0.07 -0.01 -0.02 -0.04 3.93 3.93 3dwwA1 ASP 62 H 0.04 0.48 0.13 -0.55 8.40 8.51 3dwwA1 ASP 62 HA 0.05 0.02 0.34 -0.75 4.63 4.28 3dwwA1 ASP 62 HB2 0.12 0.05 0.27 -0.04 2.71 3.11 3dwwA1 ASP 62 HB3 0.11 0.01 0.03 -0.04 2.70 2.80 3dwwA1 PRO 63 HA 0.03 0.16 0.61 -0.51 4.44 4.73 3dwwA1 PRO 63 HB2 0.03 0.06 0.04 -0.04 2.28 2.36 3dwwA1 PRO 63 HB3 0.06 -0.01 0.06 -0.04 2.02 2.09 3dwwA1 PRO 63 HG2 0.03 0.09 -0.05 -0.04 2.03 2.07 3dwwA1 PRO 63 HG3 0.08 -0.04 -0.02 -0.04 2.03 2.00 3dwwA1 PRO 63 HD2 0.04 0.27 -0.21 -0.04 3.68 3.74 3dwwA1 PRO 63 HD3 0.09 0.01 -0.07 -0.04 3.65 3.64 3dwwA1 ASP 64 H 0.03 0.22 -0.36 -0.55 8.40 7.74 3dwwA1 ASP 64 HA 0.00 0.08 0.55 -0.75 4.63 4.51 3dwwA1 ASP 64 HB2 0.02 0.05 0.10 -0.04 2.71 2.83 3dwwA1 ASP 64 HB3 0.05 0.17 0.32 -0.04 2.70 3.19 3dwwA1 VAL 65 H 0.04 0.89 0.21 -0.55 8.24 8.83 3dwwA1 VAL 65 HA 0.03 -0.04 0.32 -0.75 4.13 3.69 3dwwA1 VAL 65 HB 0.04 0.21 0.08 -0.04 2.12 2.41 3dwwA1 VAL 65 HG13 0.02 -0.00 -0.07 -0.04 0.97 0.88 3dwwA1 VAL 65 HG23 0.09 -0.05 0.06 -0.04 0.95 1.01 3dwwA1 GLU 66 H 0.00 0.29 -0.26 -0.55 8.60 8.09 3dwwA1 GLU 66 HA -0.05 0.01 0.65 -0.75 4.29 4.15 3dwwA1 GLU 66 HB2 -0.02 0.05 0.16 -0.04 2.09 2.24 3dwwA1 GLU 66 HB3 -0.03 0.09 0.12 -0.04 1.99 2.13 3dwwA1 GLU 66 HG2 -0.17 -0.00 -0.05 -0.04 2.34 2.08 3dwwA1 GLU 66 HG3 -0.10 -0.09 0.10 -0.04 2.34 2.20 3dwwA1 ARG 67 H -0.03 0.37 -0.13 -0.55 8.46 8.12 3dwwA1 ARG 67 HA -0.07 -0.02 0.34 -0.75 4.34 3.84 3dwwA1 ARG 67 HB2 -0.02 0.05 0.37 -0.04 1.90 2.26 3dwwA1 ARG 67 HB3 -0.03 -0.10 0.03 -0.04 1.80 1.66 3dwwA1 ARG 67 HG2 -0.04 -0.09 0.12 -0.04 1.67 1.63 3dwwA1 ARG 67 HG3 -0.02 0.27 0.25 -0.04 1.67 2.13 3dwwA1 ARG 67 HD2 -0.01 -0.03 0.01 -0.04 3.22 3.15 3dwwA1 ARG 67 HD3 -0.02 -0.11 0.01 -0.04 3.22 3.06 3dwwA1 CYS 68 H 0.00 0.94 0.03 -0.55 8.50 8.92 3dwwA1 CYS 68 HA 0.07 -0.01 0.43 -0.75 4.58 4.32 3dwwA1 CYS 68 HB2 0.02 0.02 0.04 -0.04 2.97 3.01 3dwwA1 CYS 68 HB3 0.06 -0.04 -0.02 -0.04 2.97 2.93 3dwwA1 LEU 69 H 0.01 0.41 -0.22 -0.55 8.37 8.02 3dwwA1 LEU 69 HA 0.03 -0.02 0.55 -0.75 4.35 4.16 3dwwA1 LEU 69 HB2 -0.02 0.11 0.36 -0.04 1.64 2.05 3dwwA1 LEU 69 HB3 -0.01 -0.10 0.10 -0.04 1.64 1.59 3dwwA1 LEU 69 HG -0.00 0.26 0.22 -0.04 1.64 2.07 3dwwA1 LEU 69 HD13 -0.00 -0.04 0.03 -0.04 0.93 0.88 3dwwA1 LEU 69 HD23 -0.03 -0.04 -0.00 -0.04 0.89 0.78 3dwwA1 ARG 70 H -0.08 0.94 0.20 -0.55 8.46 8.97 3dwwA1 ARG 70 HA -0.11 -0.07 0.41 -0.75 4.34 3.82 3dwwA1 ARG 70 HB2 -0.18 0.01 0.02 -0.04 1.90 1.71 3dwwA1 ARG 70 HB3 -0.32 -0.02 -0.03 -0.04 1.80 1.38 3dwwA1 ARG 70 HG2 -0.21 0.05 0.10 -0.04 1.67 1.56 3dwwA1 ARG 70 HG3 -0.39 0.13 -0.05 -0.04 1.67 1.32 3dwwA1 ARG 70 HD2 -1.28 0.02 0.03 -0.04 3.22 1.94 3dwwA1 ARG 70 HD3 -0.34 -0.10 0.04 -0.04 3.22 2.78 3dwwA1 ALA 71 H -0.06 0.85 0.03 -0.55 8.40 8.67 3dwwA1 ALA 71 HA -0.07 -0.07 0.32 -0.75 4.34 3.76 3dwwA1 ALA 71 HB3 -0.11 -0.01 0.11 -0.04 1.41 1.36 3dwwA1 HIS 72 H 0.05 0.48 -0.30 -0.55 8.41 8.09 3dwwA1 HIS 72 HA -0.04 -0.01 0.66 -0.75 4.63 4.48 3dwwA1 HIS 72 HB2 -0.03 0.33 0.31 -0.04 3.26 3.83 3dwwA1 HIS 72 HB3 -0.01 -0.13 -0.01 -0.04 3.20 3.00 3dwwA1 HIS 72 HD2 -0.05 -0.06 0.03 -0.04 6.97 6.84 3dwwA1 HIS 72 HE1 -0.07 -0.09 0.03 -0.04 7.75 7.57 3dwwA1 ARG 73 H 0.06 0.76 0.10 -0.55 8.46 8.83 3dwwA1 ARG 73 HA 0.08 -0.05 0.43 -0.75 4.34 4.04 3dwwA1 ARG 73 HB2 -0.00 0.08 0.30 -0.04 1.90 2.24 3dwwA1 ARG 73 HB3 0.06 -0.09 0.00 -0.04 1.80 1.73 3dwwA1 ARG 73 HG2 0.04 -0.07 -0.00 -0.04 1.67 1.59 3dwwA1 ARG 73 HG3 0.02 0.18 -0.19 -0.04 1.67 1.64 3dwwA1 ARG 73 HD2 -0.07 -0.01 -0.11 -0.04 3.22 2.99 3dwwA1 ARG 73 HD3 0.01 -0.03 -0.03 -0.04 3.22 3.13 3dwwA1 ASN 74 H 0.02 0.94 0.07 -0.55 8.53 9.01 3dwwA1 ASN 74 HA 0.16 -0.02 0.34 -0.75 4.76 4.48 3dwwA1 ASN 74 HB2 0.01 0.11 0.10 -0.04 2.88 3.05 3dwwA1 ASN 74 HB3 0.09 -0.06 -0.03 -0.04 2.79 2.75 3dwwA1 ASN 74 HD21 -0.13 0.05 -0.11 -0.04 7.03 6.80 3dwwA1 ASN 74 HD22 -0.07 0.01 -0.19 -0.04 7.74 7.45 3dwwA1 ASP 75 H 0.00 0.41 -0.17 -0.55 8.40 8.09 3dwwA1 ASP 75 HA 0.00 -0.04 0.31 -0.75 4.63 4.14 3dwwA1 ASP 75 HB2 -0.03 0.03 0.05 -0.04 2.71 2.72 3dwwA1 ASP 75 HB3 -0.02 -0.11 -0.02 -0.04 2.70 2.51 3dwwA1 MET 76 H 0.04 0.48 -0.39 -0.55 8.47 8.05 3dwwA1 MET 76 HA -0.06 -0.02 0.67 -0.75 4.52 4.35 3dwwA1 MET 76 HB2 0.11 0.20 0.30 -0.04 2.15 2.73 3dwwA1 MET 76 HB3 0.23 -0.09 0.03 -0.04 2.03 2.16 3dwwA1 MET 76 HG2 0.26 -0.10 0.07 -0.04 2.63 2.82 3dwwA1 MET 76 HG3 0.15 0.12 0.07 -0.04 2.56 2.86 3dwwA1 MET 76 HE3 0.09 -0.02 -0.01 -0.04 2.10 2.12 3dwwA1 GLU 77 H 0.05 0.73 0.07 -0.55 8.60 8.91 3dwwA1 GLU 77 HA 0.16 -0.03 0.17 -0.75 4.29 3.84 3dwwA1 GLU 77 HB2 0.08 0.05 0.17 -0.04 2.09 2.35 3dwwA1 GLU 77 HB3 0.08 -0.05 -0.01 -0.04 1.99 1.96 3dwwA1 GLU 77 HG2 0.12 -0.07 0.04 -0.04 2.34 2.38 3dwwA1 GLU 77 HG3 0.10 0.24 0.12 -0.04 2.34 2.77 3dwwA1 THR 78 H 0.03 0.44 0.02 -0.55 8.28 8.23 3dwwA1 THR 78 HA 0.14 0.04 0.41 -0.75 4.39 4.23 3dwwA1 THR 78 HB 0.07 0.12 0.10 -0.04 4.32 4.56 3dwwA1 THR 78 HG23 0.23 -0.02 -0.24 -0.04 1.22 1.14 3dwwA1 ILE 79 H -0.16 0.33 -0.38 -0.55 8.25 7.49 3dwwA1 ILE 79 HA 0.08 -0.06 0.11 -0.75 4.18 3.54 3dwwA1 ILE 79 HB -0.15 0.44 0.24 -0.04 1.89 2.38 3dwwA1 ILE 79 HG12 0.06 -0.05 0.04 -0.04 1.49 1.49 3dwwA1 ILE 79 HG13 0.11 -0.09 0.06 -0.04 1.21 1.25 3dwwA1 ILE 79 HG23 -0.54 0.02 0.11 -0.04 0.93 0.48 3dwwA1 ILE 79 HD13 0.05 -0.01 0.12 -0.04 0.88 1.00 3dwwA1 TYR 80 H -0.87 0.37 -0.03 -0.55 8.29 7.20 3dwwA1 TYR 80 HA 0.09 -0.09 0.33 -0.75 4.56 4.14 3dwwA1 TYR 80 HB2 -0.01 0.09 0.11 -0.04 3.06 3.22 3dwwA1 TYR 80 HB3 0.00 -0.08 0.09 -0.04 2.98 2.95 3dwwA1 TYR 80 HD2 0.04 -0.02 0.05 -0.04 7.15 7.18 3dwwA1 TYR 80 HE2 0.05 -0.08 -0.08 -0.04 6.85 6.70 3dwwA1 PRO 81 HA 0.02 -0.06 0.56 -0.51 4.44 4.45 3dwwA1 PRO 81 HB2 0.38 0.06 -0.02 -0.04 2.28 2.65 3dwwA1 PRO 81 HB3 0.15 -0.04 0.12 -0.04 2.02 2.20 3dwwA1 PRO 81 HG2 0.20 0.26 0.18 -0.04 2.03 2.63 3dwwA1 PRO 81 HG3 0.14 -0.03 0.10 -0.04 2.03 2.20 3dwwA1 PRO 81 HD2 0.23 0.13 0.11 -0.04 3.68 4.11 3dwwA1 PRO 81 HD3 0.17 0.02 0.11 -0.04 3.65 3.91 3dwwA1 PHE 82 H 0.17 0.60 -0.26 -0.55 8.34 8.30 3dwwA1 PHE 82 HA -0.62 0.03 0.71 -0.75 4.62 3.98 3dwwA1 PHE 82 HB2 -0.92 -0.00 -0.00 -0.04 3.15 2.18 3dwwA1 PHE 82 HB3 -0.17 0.11 -0.03 -0.04 3.06 2.93 3dwwA1 PHE 82 HD2 -1.35 0.03 -0.05 -0.04 7.28 5.87 3dwwA1 PHE 82 HE2 -0.04 -0.08 -0.09 -0.04 7.38 7.13 3dwwA1 PHE 82 HZ -0.55 -0.07 -0.14 -0.04 7.32 6.51 3dwwA1 LEU 83 H 0.17 0.50 0.02 -0.55 8.37 8.51 3dwwA1 LEU 83 HA 0.59 0.06 0.68 -0.75 4.35 4.92 3dwwA1 LEU 83 HB2 0.22 -0.14 0.29 -0.04 1.64 1.97 3dwwA1 LEU 83 HB3 0.09 -0.06 0.09 -0.04 1.64 1.72 3dwwA1 LEU 83 HG 0.16 0.11 -0.68 -0.04 1.64 1.19 3dwwA1 LEU 83 HD13 0.12 -0.02 -0.04 -0.04 0.93 0.95 3dwwA1 LEU 83 HD23 0.28 -0.05 -0.06 -0.04 0.89 1.02 3dwwA1 PHE 84 H 0.34 0.42 0.21 -0.55 8.34 8.75 3dwwA1 PHE 84 HA 0.22 -0.04 0.18 -0.75 4.62 4.22 3dwwA1 PHE 84 HB2 0.06 -0.01 0.08 -0.04 3.15 3.23 3dwwA1 PHE 84 HB3 0.09 0.09 0.15 -0.04 3.06 3.35 3dwwA1 PHE 84 HD2 0.04 0.25 -0.61 -0.04 7.28 6.92 3dwwA1 PHE 84 HE2 0.02 0.01 -0.07 -0.04 7.38 7.29 3dwwA1 PHE 84 HZ 0.02 0.01 -0.05 -0.04 7.32 7.26 3dwwA1 LEU 85 H 0.37 0.28 -0.11 -0.55 8.37 8.37 3dwwA1 LEU 85 HA 0.50 0.01 0.29 -0.75 4.35 4.40 3dwwA1 LEU 85 HB2 -0.01 0.27 0.18 -0.04 1.64 2.04 3dwwA1 LEU 85 HB3 0.02 -0.07 -0.02 -0.04 1.64 1.53 3dwwA1 LEU 85 HG -0.02 -0.05 0.17 -0.04 1.64 1.70 3dwwA1 LEU 85 HD13 0.02 0.02 0.11 -0.04 0.93 1.04 3dwwA1 LEU 85 HD23 0.17 -0.02 0.03 -0.04 0.89 1.03 3dwwA1 GLY 86 H -0.11 0.24 -0.24 -0.55 8.43 7.78 3dwwA1 GLY 86 HA2 -0.08 -0.01 0.46 -0.51 4.01 3.87 3dwwA1 GLY 86 HA3 -0.25 0.16 0.28 -0.51 4.01 3.69 3dwwA1 PHE 87 H 0.26 0.83 -0.04 -0.55 8.34 8.83 3dwwA1 PHE 87 HA -0.17 -0.04 0.16 -0.75 4.62 3.82 3dwwA1 PHE 87 HB2 0.07 -0.02 -0.06 -0.04 3.15 3.09 3dwwA1 PHE 87 HB3 0.13 -0.03 -0.08 -0.04 3.06 3.04 3dwwA1 PHE 87 HD2 0.11 0.12 -0.11 -0.04 7.28 7.36 3dwwA1 PHE 87 HE2 0.08 -0.01 0.02 -0.04 7.38 7.44 3dwwA1 PHE 87 HZ 0.10 -0.01 -0.05 -0.04 7.32 7.32 3dwwA1 VAL 88 H 0.04 0.77 0.01 -0.55 8.24 8.51 3dwwA1 VAL 88 HA 0.08 0.04 0.52 -0.75 4.13 4.02 3dwwA1 VAL 88 HB -0.22 0.05 -0.04 -0.04 2.12 1.87 3dwwA1 VAL 88 HG13 -0.12 -0.01 0.08 -0.04 0.97 0.87 3dwwA1 VAL 88 HG23 -0.57 0.10 0.04 -0.04 0.95 0.49 3dwwA1 TYR 89 H 0.15 0.48 -0.45 -0.55 8.29 7.91 3dwwA1 TYR 89 HA -0.05 0.08 0.75 -0.75 4.56 4.58 3dwwA1 TYR 89 HB2 -0.02 -0.14 0.15 -0.04 3.06 3.01 3dwwA1 TYR 89 HB3 -0.04 0.41 0.26 -0.04 2.98 3.57 3dwwA1 TYR 89 HD2 -0.01 0.20 0.10 -0.04 7.15 7.39 3dwwA1 TYR 89 HE2 -0.01 -0.04 -0.05 -0.04 6.85 6.71 3dwwA1 SER 90 H -0.17 0.29 -0.14 -0.55 8.46 7.90 3dwwA1 SER 90 HA -0.45 -0.01 0.28 -0.75 4.49 3.56 3dwwA1 SER 90 HB2 -1.76 -0.11 -0.01 -0.04 3.95 2.03 3dwwA1 SER 90 HB3 -0.03 0.07 -0.19 -0.04 3.93 3.74 3dwwA1 PHE 91 H -0.26 0.34 -0.21 -0.55 8.34 7.66 3dwwA1 PHE 91 HA -0.21 0.07 0.81 -0.75 4.62 4.53 3dwwA1 PHE 91 HB2 -0.12 0.05 0.17 -0.04 3.15 3.20 3dwwA1 PHE 91 HB3 -0.13 -0.02 0.12 -0.04 3.06 2.98 3dwwA1 PHE 91 HD2 -0.13 0.03 -0.02 -0.04 7.28 7.11 3dwwA1 PHE 91 HE2 -0.00 -0.05 -0.06 -0.04 7.38 7.23 3dwwA1 PHE 91 HZ 0.05 -0.03 -0.04 -0.04 7.32 7.26 3dwwA1 LEU 92 H -0.18 -0.10 -0.20 -0.55 8.37 7.34 3dwwA1 LEU 92 HA -0.18 0.09 0.54 -0.75 4.35 4.04 3dwwA1 LEU 92 HB2 -0.15 0.10 -0.39 -0.04 1.64 1.17 3dwwA1 LEU 92 HB3 -0.23 0.22 -0.15 -0.04 1.64 1.44 3dwwA1 LEU 92 HG -0.88 -0.01 0.03 -0.04 1.64 0.73 3dwwA1 LEU 92 HD13 -0.18 0.00 0.07 -0.04 0.93 0.79 3dwwA1 LEU 92 HD23 -0.05 -0.02 0.01 -0.04 0.89 0.79 3dwwA1 GLY 93 H -0.16 -0.06 0.11 -0.55 8.43 7.78 3dwwA1 GLY 93 HA2 -0.02 -0.06 0.33 -0.51 4.01 3.76 3dwwA1 GLY 93 HA3 0.06 0.15 0.70 -0.51 4.01 4.41 3dwwA1 PRO 94 HA 0.05 0.15 0.25 -0.51 4.44 4.38 3dwwA1 PRO 94 HB2 -0.26 -0.01 0.07 -0.04 2.28 2.04 3dwwA1 PRO 94 HB3 -0.61 0.10 0.05 -0.04 2.02 1.52 3dwwA1 PRO 94 HG2 -0.37 -0.02 0.02 -0.04 2.03 1.62 3dwwA1 PRO 94 HG3 -0.71 0.55 0.12 -0.04 2.03 1.95 3dwwA1 PRO 94 HD2 -0.07 0.03 0.13 -0.04 3.68 3.72 3dwwA1 PRO 94 HD3 -0.19 -0.40 0.28 -0.04 3.65 3.30 3dwwA1 ASN 95 H 0.15 0.14 0.15 -0.55 8.53 8.42 3dwwA1 ASN 95 HA 0.09 0.27 0.83 -0.75 4.76 5.20 3dwwA1 ASN 95 HB2 0.18 -0.01 0.09 -0.04 2.88 3.09 3dwwA1 ASN 95 HB3 0.20 -0.09 -0.01 -0.04 2.79 2.85 3dwwA1 ASN 95 HD21 0.11 0.05 -0.02 -0.04 7.03 7.13 3dwwA1 ASN 95 HD22 0.14 -0.04 -0.00 -0.04 7.74 7.80 3dwwA1 PRO 96 HA 0.12 0.18 0.43 -0.51 4.44 4.66 3dwwA1 PRO 96 HB2 -0.45 -0.23 0.28 -0.04 2.28 1.84 3dwwA1 PRO 96 HB3 -0.00 0.09 0.18 -0.04 2.02 2.24 3dwwA1 PRO 96 HG2 0.03 -0.01 0.12 -0.04 2.03 2.13 3dwwA1 PRO 96 HG3 -0.06 0.10 0.13 -0.04 2.03 2.16 3dwwA1 PRO 96 HD2 0.11 0.14 0.25 -0.04 3.68 4.14 3dwwA1 PRO 96 HD3 0.05 0.19 0.15 -0.04 3.65 3.99 3dwwA1 PHE 97 H -0.62 0.18 0.11 -0.55 8.34 7.46 3dwwA1 PHE 97 HA 0.23 0.03 0.31 -0.75 4.62 4.44 3dwwA1 PHE 97 HB2 0.07 -0.02 0.03 -0.04 3.15 3.19 3dwwA1 PHE 97 HB3 0.05 0.05 0.03 -0.04 3.06 3.15 3dwwA1 PHE 97 HD2 0.03 -0.01 0.03 -0.04 7.28 7.28 3dwwA1 PHE 97 HE2 0.01 0.04 0.04 -0.04 7.38 7.42 3dwwA1 PHE 97 HZ 0.01 0.03 0.03 -0.04 7.32 7.36 3dwwA1 VAL 98 H 0.32 0.01 -0.38 -0.55 8.24 7.64 3dwwA1 VAL 98 HA 0.00 -0.01 0.38 -0.75 4.13 3.75 3dwwA1 VAL 98 HB 0.16 0.10 -0.03 -0.04 2.12 2.30 3dwwA1 VAL 98 HG13 0.10 0.01 -0.11 -0.04 0.97 0.93 3dwwA1 VAL 98 HG23 0.14 -0.01 -0.01 -0.04 0.95 1.03 3dwwA1 ALA 99 H 0.05 0.70 0.15 -0.55 8.40 8.74 3dwwA1 ALA 99 HA -0.20 0.01 0.47 -0.75 4.34 3.87 3dwwA1 ALA 99 HB3 -0.20 0.01 0.13 -0.04 1.41 1.31 3dwwA1 TRP 100 H 0.19 0.22 -0.20 -0.55 7.97 7.65 3dwwA1 TRP 100 HA 0.77 0.02 0.32 -0.75 4.62 4.97 3dwwA1 TRP 100 HB2 0.08 0.16 0.08 -0.04 3.23 3.50 3dwwA1 TRP 100 HB3 0.12 -0.03 -0.00 -0.04 3.23 3.28 3dwwA1 TRP 100 HD1 -0.06 -0.09 -0.53 -0.04 7.22 6.51 3dwwA1 TRP 100 HE1 -0.12 0.01 0.02 -0.04 10.20 10.07 3dwwA1 TRP 100 HE3 0.03 -0.01 0.02 -0.04 7.59 7.59 3dwwA1 TRP 100 HZ2 -0.08 -0.01 -0.06 -0.04 7.44 7.25 3dwwA1 TRP 100 HZ3 -0.10 -0.02 -0.03 -0.04 7.13 6.94 3dwwA1 TRP 100 HH2 -0.08 -0.01 -0.10 -0.04 7.19 6.96 3dwwA1 MET 101 H 0.11 0.55 -0.18 -0.55 8.47 8.40 3dwwA1 MET 101 HA 0.14 0.01 0.51 -0.75 4.52 4.41 3dwwA1 MET 101 HB2 -0.09 0.10 -0.01 -0.04 2.15 2.11 3dwwA1 MET 101 HB3 0.04 -0.05 0.10 -0.04 2.03 2.08 3dwwA1 MET 101 HG2 0.09 -0.07 -0.01 -0.04 2.63 2.60 3dwwA1 MET 101 HG3 0.12 0.41 0.05 -0.04 2.56 3.10 3dwwA1 MET 101 HE3 0.02 -0.01 -0.02 -0.04 2.10 2.05 3dwwA1 HIS 102 H -0.35 0.65 -0.10 -0.55 8.41 8.07 3dwwA1 HIS 102 HA 0.17 0.04 0.71 -0.75 4.63 4.79 3dwwA1 HIS 102 HB2 -0.54 0.16 0.19 -0.04 3.26 3.03 3dwwA1 HIS 102 HB3 0.35 -0.05 0.09 -0.04 3.20 3.55 3dwwA1 HIS 102 HD2 -0.38 -0.03 0.07 -0.04 6.97 6.59 3dwwA1 HIS 102 HE1 -0.00 -0.05 -0.21 -0.04 7.75 7.44 3dwwA1 PHE 103 H -0.41 0.40 -0.01 -0.55 8.34 7.77 3dwwA1 PHE 103 HA -0.08 0.02 0.58 -0.75 4.62 4.38 3dwwA1 PHE 103 HB2 0.16 0.13 0.05 -0.04 3.15 3.44 3dwwA1 PHE 103 HB3 0.11 -0.05 0.07 -0.04 3.06 3.14 3dwwA1 PHE 103 HD2 0.33 -0.03 0.10 -0.04 7.28 7.64 3dwwA1 PHE 103 HE2 -0.52 -0.12 -0.21 -0.04 7.38 6.48 3dwwA1 PHE 103 HZ -0.76 -0.09 -0.13 -0.04 7.32 6.30 3dwwA1 LEU 104 H 0.20 0.23 -0.38 -0.55 8.37 7.87 3dwwA1 LEU 104 HA 0.12 0.06 0.68 -0.75 4.35 4.46 3dwwA1 LEU 104 HB2 0.13 0.07 0.16 -0.04 1.64 1.97 3dwwA1 LEU 104 HB3 0.09 -0.01 0.03 -0.04 1.64 1.71 3dwwA1 LEU 104 HG 0.24 0.03 -0.04 -0.04 1.64 1.83 3dwwA1 LEU 104 HD13 0.15 -0.01 -0.08 -0.04 0.93 0.95 3dwwA1 LEU 104 HD23 0.10 -0.01 -0.00 -0.04 0.89 0.94 3dwwA1 VAL 105 H 0.12 0.44 -0.02 -0.55 8.24 8.23 3dwwA1 VAL 105 HA 0.01 0.09 0.72 -0.75 4.13 4.20 3dwwA1 VAL 105 HB 0.11 -0.00 0.16 -0.04 2.12 2.35 3dwwA1 VAL 105 HG13 -0.06 0.02 0.09 -0.04 0.97 0.98 3dwwA1 VAL 105 HG23 0.09 0.25 0.16 -0.04 0.95 1.40 3dwwA1 PHE 106 H 0.14 0.79 0.02 -0.55 8.34 8.73 3dwwA1 PHE 106 HA -0.14 0.15 0.61 -0.75 4.62 4.48 3dwwA1 PHE 106 HB2 -1.02 0.22 0.23 -0.04 3.15 2.53 3dwwA1 PHE 106 HB3 -0.70 -0.04 -0.03 -0.04 3.06 2.25 3dwwA1 PHE 106 HD2 -0.04 0.00 0.04 -0.04 7.28 7.24 3dwwA1 PHE 106 HE2 0.05 0.04 -0.09 -0.04 7.38 7.34 3dwwA1 PHE 106 HZ 0.05 -0.04 -0.25 -0.04 7.32 7.04 3dwwA1 LEU 107 H -0.06 0.33 -0.01 -0.55 8.37 8.08 3dwwA1 LEU 107 HA -0.01 0.04 0.41 -0.75 4.35 4.04 3dwwA1 LEU 107 HB2 0.05 0.42 0.23 -0.04 1.64 2.29 3dwwA1 LEU 107 HB3 0.03 -0.04 0.02 -0.04 1.64 1.61 3dwwA1 LEU 107 HG -0.07 -0.05 0.04 -0.04 1.64 1.51 3dwwA1 LEU 107 HD13 0.11 0.01 0.05 -0.04 0.93 1.06 3dwwA1 LEU 107 HD23 0.04 -0.02 -0.11 -0.04 0.89 0.75 3dwwA1 VAL 108 H 0.02 0.27 -0.38 -0.55 8.24 7.60 3dwwA1 VAL 108 HA 0.02 0.03 0.68 -0.75 4.13 4.11 3dwwA1 VAL 108 HB 0.02 0.40 0.14 -0.04 2.12 2.64 3dwwA1 VAL 108 HG13 0.01 -0.03 -0.02 -0.04 0.97 0.90 3dwwA1 VAL 108 HG23 0.04 -0.03 0.04 -0.04 0.95 0.96 3dwwA1 GLY 109 H -0.04 0.23 -0.52 -0.55 8.43 7.55 3dwwA1 GLY 109 HA2 -0.05 -0.07 0.44 -0.51 4.01 3.82 3dwwA1 GLY 109 HA3 -0.12 0.36 0.26 -0.51 4.01 4.00 3dwwA1 ARG 110 H -0.03 0.85 -0.16 -0.55 8.46 8.56 3dwwA1 ARG 110 HA 0.09 0.09 0.62 -0.75 4.34 4.39 3dwwA1 ARG 110 HB2 0.02 0.13 0.08 -0.04 1.90 2.08 3dwwA1 ARG 110 HB3 0.04 0.00 0.03 -0.04 1.80 1.83 3dwwA1 ARG 110 HG2 0.07 0.03 -0.10 -0.04 1.67 1.63 3dwwA1 ARG 110 HG3 0.12 -0.10 -0.11 -0.04 1.67 1.54 3dwwA1 ARG 110 HD2 0.10 -0.00 0.03 -0.04 3.22 3.30 3dwwA1 ARG 110 HD3 0.02 -0.00 0.01 -0.04 3.22 3.20 3dwwA1 VAL 111 H 0.03 0.52 -0.11 -0.55 8.24 8.13 3dwwA1 VAL 111 HA 0.03 0.01 0.25 -0.75 4.13 3.65 3dwwA1 VAL 111 HB 0.02 0.11 0.22 -0.04 2.12 2.42 3dwwA1 VAL 111 HG13 0.01 -0.01 -0.09 -0.04 0.97 0.84 3dwwA1 VAL 111 HG23 0.02 0.02 0.09 -0.04 0.95 1.04 3dwwA1 ALA 112 H 0.03 0.43 -0.07 -0.55 8.40 8.25 3dwwA1 ALA 112 HA 0.02 0.02 0.61 -0.75 4.34 4.23 3dwwA1 ALA 112 HB3 0.02 0.04 0.07 -0.04 1.41 1.50 3dwwA1 HIS 113 H 0.12 0.22 -0.67 -0.55 8.41 7.54 3dwwA1 HIS 113 HA 0.03 -0.03 0.72 -0.75 4.63 4.60 3dwwA1 HIS 113 HB2 0.02 0.01 -0.03 -0.04 3.26 3.22 3dwwA1 HIS 113 HB3 0.02 0.18 0.29 -0.04 3.20 3.65 3dwwA1 HIS 113 HD2 0.08 -0.10 0.07 -0.04 6.97 6.98 3dwwA1 HIS 113 HE1 0.14 -0.01 -0.05 -0.04 7.75 7.79 3dwwA1 THR 114 H 0.04 0.88 0.20 -0.55 8.28 8.86 3dwwA1 THR 114 HA -0.16 0.03 0.33 -0.75 4.39 3.83 3dwwA1 THR 114 HB -0.00 -0.01 0.13 -0.04 4.32 4.40 3dwwA1 THR 114 HG23 -0.04 0.00 -0.08 -0.04 1.22 1.06 3dwwA1 VAL 115 H -0.00 0.84 0.05 -0.55 8.24 8.58 3dwwA1 VAL 115 HA -0.01 0.02 0.29 -0.75 4.13 3.68 3dwwA1 VAL 115 HB 0.01 0.14 0.16 -0.04 2.12 2.39 3dwwA1 VAL 115 HG13 0.00 -0.02 -0.09 -0.04 0.97 0.83 3dwwA1 VAL 115 HG23 -0.00 -0.01 0.04 -0.04 0.95 0.93 3dwwA1 ALA 116 H 0.00 0.30 -0.39 -0.55 8.40 7.77 3dwwA1 ALA 116 HA 0.02 -0.04 0.44 -0.75 4.34 4.01 3dwwA1 ALA 116 HB3 0.01 0.02 0.08 -0.04 1.41 1.47 3dwwA1 TYR 117 H 0.04 0.36 -0.38 -0.55 8.29 7.76 3dwwA1 TYR 117 HA -0.04 0.11 0.32 -0.75 4.56 4.19 3dwwA1 TYR 117 HB2 -0.23 0.08 0.08 -0.04 3.06 2.94 3dwwA1 TYR 117 HB3 -0.19 0.03 0.01 -0.04 2.98 2.78 3dwwA1 TYR 117 HD2 -0.08 0.10 -0.01 -0.04 7.15 7.12 3dwwA1 TYR 117 HE2 0.01 0.00 -0.04 -0.04 6.85 6.79 3dwwA1 LEU 118 H 0.03 0.18 -0.54 -0.55 8.37 7.49 3dwwA1 LEU 118 HA -0.05 0.12 0.88 -0.75 4.35 4.55 3dwwA1 LEU 118 HB2 -0.01 0.01 0.12 -0.04 1.64 1.72 3dwwA1 LEU 118 HB3 -0.02 -0.06 0.00 -0.04 1.64 1.52 3dwwA1 LEU 118 HG -0.06 0.19 -0.13 -0.04 1.64 1.59 3dwwA1 LEU 118 HD13 -0.04 -0.04 -0.08 -0.04 0.93 0.73 3dwwA1 LEU 118 HD23 -0.08 -0.02 0.03 -0.04 0.89 0.78 3dwwA1 GLY 119 H 0.02 0.27 0.02 -0.55 8.43 8.19 3dwwA1 GLY 119 HA2 0.02 -0.00 0.37 -0.51 4.01 3.88 3dwwA1 GLY 119 HA3 0.02 -0.08 0.38 -0.51 4.01 3.82 3dwwA1 LYS 120 H 0.03 0.07 0.11 -0.55 8.42 8.08 3dwwA1 LYS 120 HA 0.03 -0.07 0.43 -0.75 4.32 3.96 3dwwA1 LYS 120 HB2 0.03 0.11 0.19 -0.04 1.87 2.16 3dwwA1 LYS 120 HB3 0.03 -0.07 0.01 -0.04 1.79 1.73 3dwwA1 LYS 120 HG2 0.02 -0.04 0.10 -0.04 1.46 1.50 3dwwA1 LYS 120 HG3 0.02 0.00 0.09 -0.04 1.46 1.53 3dwwA1 LYS 120 HD2 0.01 0.03 0.06 -0.04 1.69 1.75 3dwwA1 LYS 120 HD3 0.01 -0.05 0.04 -0.04 1.68 1.64 3dwwA1 LYS 120 HE2 0.01 -0.01 0.03 -0.04 2.99 2.97 3dwwA1 LYS 120 HE3 0.01 0.01 0.04 -0.04 2.99 3.00 3dwwA1 LEU 121 H 0.04 -0.00 0.21 -0.55 8.37 8.07 3dwwA1 LEU 121 HA 0.06 0.28 0.29 -0.75 4.35 4.23 3dwwA1 LEU 121 HB2 0.04 -0.10 0.06 -0.04 1.64 1.60 3dwwA1 LEU 121 HB3 0.04 0.00 0.09 -0.04 1.64 1.74 3dwwA1 LEU 121 HG 0.03 -0.08 0.12 -0.04 1.64 1.67 3dwwA1 LEU 121 HD13 0.03 -0.02 0.02 -0.04 0.93 0.91 3dwwA1 LEU 121 HD23 0.03 0.09 0.06 -0.04 0.89 1.04 3dwwA1 ARG 122 H 0.05 -0.03 -0.24 -0.55 8.46 7.69 3dwwA1 ARG 122 HA 0.06 0.03 0.27 -0.75 4.34 3.95 3dwwA1 ARG 122 HB2 0.02 -0.01 0.09 -0.04 1.90 1.95 3dwwA1 ARG 122 HB3 0.01 -0.02 0.00 -0.04 1.80 1.75 3dwwA1 ARG 122 HG2 0.02 0.04 0.02 -0.04 1.67 1.72 3dwwA1 ARG 122 HG3 0.02 -0.04 0.05 -0.04 1.67 1.66 3dwwA1 ARG 122 HD2 0.01 0.00 0.02 -0.04 3.22 3.22 3dwwA1 ARG 122 HD3 0.01 -0.01 0.01 -0.04 3.22 3.18 3dwwA1 ALA 123 H 0.07 0.12 0.21 -0.55 8.40 8.25 3dwwA1 ALA 123 HA -0.27 0.17 0.42 -0.75 4.34 3.90 3dwwA1 ALA 123 HB3 0.08 0.02 0.11 -0.04 1.41 1.57 3dwwA1 PRO 124 HA -0.05 0.10 0.44 -0.51 4.44 4.42 3dwwA1 PRO 124 HB2 -0.01 0.05 -0.10 -0.04 2.28 2.17 3dwwA1 PRO 124 HB3 -0.01 0.05 0.07 -0.04 2.02 2.08 3dwwA1 PRO 124 HG2 -0.01 0.01 -0.08 -0.04 2.03 1.91 3dwwA1 PRO 124 HG3 -0.00 0.07 0.01 -0.04 2.03 2.06 3dwwA1 PRO 124 HD2 -0.00 -0.11 -0.03 -0.04 3.68 3.50 3dwwA1 PRO 124 HD3 -0.01 0.15 0.08 -0.04 3.65 3.82 3dwwA1 ILE 125 H -0.07 0.33 -0.40 -0.55 8.25 7.57 3dwwA1 ILE 125 HA -0.03 -0.01 0.41 -0.75 4.18 3.80 3dwwA1 ILE 125 HB -0.02 -0.05 0.05 -0.04 1.89 1.84 3dwwA1 ILE 125 HG12 -0.01 -0.07 0.09 -0.04 1.49 1.46 3dwwA1 ILE 125 HG13 -0.00 -0.07 0.07 -0.04 1.21 1.16 3dwwA1 ILE 125 HG23 -0.04 0.14 -0.28 -0.04 0.93 0.70 3dwwA1 ILE 125 HD13 0.01 0.03 0.06 -0.04 0.88 0.93 3dwwA1 ARG 126 H -0.37 0.47 -0.37 -0.55 8.46 7.64 3dwwA1 ARG 126 HA -0.04 0.04 0.42 -0.75 4.34 4.01 3dwwA1 ARG 126 HB2 -0.07 -0.05 0.15 -0.04 1.90 1.89 3dwwA1 ARG 126 HB3 -1.45 0.04 0.13 -0.04 1.80 0.48 3dwwA1 ARG 126 HG2 -0.53 -0.04 0.06 -0.04 1.67 1.12 3dwwA1 ARG 126 HG3 -0.22 0.06 -0.13 -0.04 1.67 1.33 3dwwA1 ARG 126 HD2 -0.12 -0.07 -0.04 -0.04 3.22 2.95 3dwwA1 ARG 126 HD3 0.22 -0.02 0.04 -0.04 3.22 3.42 3dwwA1 SER 127 H 0.01 0.35 -1.04 -0.55 8.46 7.24 3dwwA1 SER 127 HA 0.37 -0.00 0.35 -0.75 4.49 4.45 3dwwA1 SER 127 HB2 0.03 -0.10 0.00 -0.04 3.95 3.84 3dwwA1 SER 127 HB3 0.05 0.13 0.19 -0.04 3.93 4.26 3dwwA1 VAL 128 H 0.01 0.28 0.01 -0.55 8.24 7.99 3dwwA1 VAL 128 HA -0.13 0.11 0.05 -0.75 4.13 3.40 3dwwA1 VAL 128 HB -0.03 0.03 -0.02 -0.04 2.12 2.07 3dwwA1 VAL 128 HG13 -0.05 0.00 0.02 -0.04 0.97 0.90 3dwwA1 VAL 128 HG23 -0.01 0.03 0.09 -0.04 0.95 1.02 3dwwA1 THR 129 H 0.03 0.17 -0.04 -0.55 8.28 7.90 3dwwA1 THR 129 HA -0.05 0.08 0.61 -0.75 4.39 4.28 3dwwA1 THR 129 HB 0.08 0.29 0.03 -0.04 4.32 4.69 3dwwA1 THR 129 HG23 0.02 -0.07 -0.25 -0.04 1.22 0.89 3dwwA1 TYR 130 H 0.11 0.33 -0.19 -0.55 8.29 7.99 3dwwA1 TYR 130 HA -0.49 0.03 0.42 -0.75 4.56 3.77 3dwwA1 TYR 130 HB2 -0.23 -0.08 0.12 -0.04 3.06 2.83 3dwwA1 TYR 130 HB3 -0.04 0.48 0.23 -0.04 2.98 3.61 3dwwA1 TYR 130 HD2 -0.07 0.10 -0.08 -0.04 7.15 7.06 3dwwA1 TYR 130 HE2 -0.04 -0.07 -0.02 -0.04 6.85 6.67 3dwwA1 THR 131 H -0.55 0.26 -0.43 -0.55 8.28 7.01 3dwwA1 THR 131 HA -0.25 0.09 0.77 -0.75 4.39 4.24 3dwwA1 THR 131 HB -0.32 0.09 0.06 -0.04 4.32 4.11 3dwwA1 THR 131 HG23 -0.16 -0.02 0.01 -0.04 1.22 1.01 3dwwA1 LEU 132 H -0.18 0.20 -0.06 -0.55 8.37 7.78 3dwwA1 LEU 132 HA -0.12 -0.00 0.52 -0.75 4.35 3.99 3dwwA1 LEU 132 HB2 -0.09 0.11 0.27 -0.04 1.64 1.88 3dwwA1 LEU 132 HB3 -0.09 -0.02 0.15 -0.04 1.64 1.64 3dwwA1 LEU 132 HG -0.10 0.16 0.16 -0.04 1.64 1.81 3dwwA1 LEU 132 HD13 -0.04 -0.02 -0.00 -0.04 0.93 0.82 3dwwA1 LEU 132 HD23 -0.07 -0.02 0.01 -0.04 0.89 0.77 3dwwA1 ALA 133 H -0.18 0.42 -0.32 -0.55 8.40 7.77 3dwwA1 ALA 133 HA -0.41 0.08 0.61 -0.75 4.34 3.87 3dwwA1 ALA 133 HB3 -0.20 0.03 -0.01 -0.04 1.41 1.19 3dwwA1 GLN 134 H -0.13 0.32 -0.13 -0.55 8.47 7.99 3dwwA1 GLN 134 HA -0.06 0.02 0.44 -0.75 4.36 4.01 3dwwA1 GLN 134 HB2 -0.06 0.09 0.21 -0.04 2.15 2.34 3dwwA1 GLN 134 HB3 -0.01 -0.08 0.06 -0.04 2.02 1.95 3dwwA1 GLN 134 HG2 0.03 -0.06 0.07 -0.04 2.40 2.40 3dwwA1 GLN 134 HG3 0.07 0.45 0.23 -0.04 2.39 3.10 3dwwA1 GLN 134 HE21 0.28 -0.05 -0.03 -0.04 6.97 7.14 3dwwA1 GLN 134 HE22 0.23 0.03 -0.01 -0.04 7.69 7.89 3dwwA1 LEU 135 H -0.13 0.39 -0.38 -0.55 8.37 7.69 3dwwA1 LEU 135 HA -0.04 0.05 0.62 -0.75 4.35 4.23 3dwwA1 LEU 135 HB2 -0.08 0.11 0.04 -0.04 1.64 1.67 3dwwA1 LEU 135 HB3 -0.04 -0.07 0.08 -0.04 1.64 1.57 3dwwA1 LEU 135 HG -0.07 0.00 -0.05 -0.04 1.64 1.48 3dwwA1 LEU 135 HD13 -0.09 0.00 -0.14 -0.04 0.93 0.66 3dwwA1 LEU 135 HD23 -0.03 -0.02 -0.02 -0.04 0.89 0.78 3dwwA1 PRO 136 HA 0.08 0.09 0.87 -0.51 4.44 4.96 3dwwA1 PRO 136 HB2 0.40 -0.02 0.08 -0.04 2.28 2.71 3dwwA1 PRO 136 HB3 0.10 0.01 0.15 -0.04 2.02 2.24 3dwwA1 PRO 136 HG2 -1.39 0.06 -0.00 -0.04 2.03 0.66 3dwwA1 PRO 136 HG3 -0.38 0.13 0.01 -0.04 2.03 1.75 3dwwA1 PRO 136 HD2 -0.34 0.54 -0.36 -0.04 3.68 3.48 3dwwA1 PRO 136 HD3 -0.23 0.39 -0.09 -0.04 3.65 3.69 3dwwA1 CYS 137 H -0.03 0.37 -0.34 -0.55 8.50 7.96 3dwwA1 CYS 137 HA 0.14 0.07 0.74 -0.75 4.58 4.77 3dwwA1 CYS 137 HB2 0.03 0.33 0.11 -0.04 2.97 3.39 3dwwA1 CYS 137 HB3 0.06 -0.05 0.09 -0.04 2.97 3.03 3dwwA1 ALA 138 H 0.02 0.16 -0.17 -0.55 8.40 7.86 3dwwA1 ALA 138 HA 0.03 0.11 0.68 -0.75 4.34 4.41 3dwwA1 ALA 138 HB3 0.02 0.06 0.08 -0.04 1.41 1.54 3dwwA1 SER 139 H 0.05 0.03 -0.44 -0.55 8.46 7.56 3dwwA1 SER 139 HA 0.09 0.12 0.59 -0.75 4.49 4.53 3dwwA1 SER 139 HB2 0.15 -0.02 0.07 -0.04 3.95 4.12 3dwwA1 SER 139 HB3 0.10 0.11 0.17 -0.04 3.93 4.27 3dwwA1 MET 140 H -0.04 0.80 0.02 -0.55 8.47 8.71 3dwwA1 MET 140 HA -0.34 0.04 0.45 -0.75 4.52 3.92 3dwwA1 MET 140 HB2 -0.11 -0.00 0.23 -0.04 2.15 2.23 3dwwA1 MET 140 HB3 -0.31 -0.03 -0.07 -0.04 2.03 1.58 3dwwA1 MET 140 HG2 -1.56 -0.06 0.06 -0.04 2.63 1.03 3dwwA1 MET 140 HG3 -0.34 0.19 0.14 -0.04 2.56 2.52 3dwwA1 MET 140 HE3 -0.61 0.01 0.01 -0.04 2.10 1.47 3dwwA1 ALA 141 H -0.04 0.31 -0.18 -0.55 8.40 7.95 3dwwA1 ALA 141 HA -0.05 0.03 0.18 -0.75 4.34 3.76 3dwwA1 ALA 141 HB3 -0.01 0.03 0.09 -0.04 1.41 1.48 3dwwA1 LEU 142 H 0.01 0.25 -0.38 -0.55 8.37 7.70 3dwwA1 LEU 142 HA -0.20 0.02 0.47 -0.75 4.35 3.89 3dwwA1 LEU 142 HB2 0.18 0.14 0.05 -0.04 1.64 1.96 3dwwA1 LEU 142 HB3 0.45 -0.04 -0.01 -0.04 1.64 2.00 3dwwA1 LEU 142 HG 0.02 -0.07 0.00 -0.04 1.64 1.55 3dwwA1 LEU 142 HD13 0.10 0.09 0.09 -0.04 0.93 1.17 3dwwA1 LEU 142 HD23 0.25 -0.01 0.01 -0.04 0.89 1.09 3dwwA1 GLN 143 H 0.05 0.40 -0.19 -0.55 8.47 8.18 3dwwA1 GLN 143 HA 0.28 -0.02 0.30 -0.75 4.36 4.17 3dwwA1 GLN 143 HB2 -0.04 0.19 0.16 -0.04 2.15 2.42 3dwwA1 GLN 143 HB3 0.10 -0.08 0.01 -0.04 2.02 2.00 3dwwA1 GLN 143 HG2 0.16 -0.09 0.04 -0.04 2.40 2.46 3dwwA1 GLN 143 HG3 0.15 0.04 0.08 -0.04 2.39 2.63 3dwwA1 GLN 143 HE21 0.09 -0.04 -0.03 -0.04 6.97 6.96 3dwwA1 GLN 143 HE22 0.10 -0.04 0.00 -0.04 7.69 7.71 3dwwA1 ILE 144 H -0.08 0.41 -0.28 -0.55 8.25 7.75 3dwwA1 ILE 144 HA 0.25 0.05 0.66 -0.75 4.18 4.38 3dwwA1 ILE 144 HB -0.03 0.19 0.17 -0.04 1.89 2.19 3dwwA1 ILE 144 HG12 0.04 0.03 0.05 -0.04 1.49 1.56 3dwwA1 ILE 144 HG13 -0.28 0.01 -0.03 -0.04 1.21 0.86 3dwwA1 ILE 144 HG23 0.08 -0.02 -0.06 -0.04 0.93 0.89 3dwwA1 ILE 144 HD13 -0.03 -0.06 -0.12 -0.04 0.88 0.63 3dwwA1 LEU 145 H -0.13 0.39 -0.02 -0.55 8.37 8.06 3dwwA1 LEU 145 HA -0.13 -0.03 0.10 -0.75 4.35 3.54 3dwwA1 LEU 145 HB2 -0.85 0.07 0.16 -0.04 1.64 0.97 3dwwA1 LEU 145 HB3 -0.51 -0.05 0.04 -0.04 1.64 1.09 3dwwA1 LEU 145 HG -0.24 0.18 0.08 -0.04 1.64 1.63 3dwwA1 LEU 145 HD13 -0.31 -0.02 -0.01 -0.04 0.93 0.55 3dwwA1 LEU 145 HD23 -0.11 -0.03 0.04 -0.04 0.89 0.75 3dwwA1 TRP 146 H -0.05 0.46 -0.13 -0.55 7.97 7.70 3dwwA1 TRP 146 HA 0.05 0.07 0.53 -0.75 4.62 4.51 3dwwA1 TRP 146 HB2 0.06 0.04 -0.00 -0.04 3.23 3.28 3dwwA1 TRP 146 HB3 0.04 -0.03 0.04 -0.04 3.23 3.25 3dwwA1 TRP 146 HD1 0.04 -0.00 -0.23 -0.04 7.22 6.99 3dwwA1 TRP 146 HE1 0.02 -0.05 -0.05 -0.04 10.20 10.09 3dwwA1 TRP 146 HE3 0.03 0.03 -0.01 -0.04 7.59 7.60 3dwwA1 TRP 146 HZ2 0.02 -0.02 -0.02 -0.04 7.44 7.39 3dwwA1 TRP 146 HZ3 0.02 0.00 -0.02 -0.04 7.13 7.09 3dwwA1 TRP 146 HH2 0.02 -0.01 -0.02 -0.04 7.19 7.13 3dwwA1 GLU 147 H 0.23 0.43 -0.15 -0.55 8.60 8.56 3dwwA1 GLU 147 HA 0.21 0.05 0.55 -0.75 4.29 4.35 3dwwA1 GLU 147 HB2 0.27 0.17 0.22 -0.04 2.09 2.71 3dwwA1 GLU 147 HB3 0.26 -0.01 0.24 -0.04 1.99 2.45 3dwwA1 GLU 147 HG2 0.45 0.02 -0.11 -0.04 2.34 2.66 3dwwA1 GLU 147 HG3 0.20 -0.05 0.02 -0.04 2.34 2.47 3dwwA1 ALA 148 H 0.16 0.46 0.10 -0.55 8.40 8.58 3dwwA1 ALA 148 HA 0.13 0.05 0.41 -0.75 4.34 4.18 3dwwA1 ALA 148 HB3 0.03 0.02 0.03 -0.04 1.41 1.45 3dwwA1 ALA 149 H 0.09 0.35 -0.43 -0.55 8.40 7.86 3dwwA1 ALA 149 HA 0.07 0.00 0.52 -0.75 4.34 4.17 3dwwA1 ALA 149 HB3 0.08 0.01 0.09 -0.04 1.41 1.55 3dwwA1 ARG 150 H 0.16 0.44 -0.41 -0.55 8.46 8.10 3dwwA1 ARG 150 HA 0.06 0.00 0.66 -0.75 4.34 4.31 3dwwA1 ARG 150 HB2 0.10 0.05 0.22 -0.04 1.90 2.24 3dwwA1 ARG 150 HB3 0.06 0.15 0.33 -0.04 1.80 2.29 3dwwA1 ARG 150 HG2 -0.11 0.01 -0.17 -0.04 1.67 1.35 3dwwA1 ARG 150 HG3 -0.00 -0.07 0.08 -0.04 1.67 1.63 3dwwA1 ARG 150 HD2 0.03 -0.01 0.02 -0.04 3.22 3.22 3dwwA1 ARG 150 HD3 -0.09 0.00 -0.02 -0.04 3.22 3.07 3dwwA1 HIS 151 H 0.22 0.41 -0.05 -0.55 8.41 8.44 3dwwA1 HIS 151 HA 0.03 0.03 0.48 -0.75 4.63 4.42 3dwwA1 HIS 151 HB2 0.03 0.12 0.16 -0.04 3.26 3.53 3dwwA1 HIS 151 HB3 0.02 -0.06 0.06 -0.04 3.20 3.18 3dwwA1 HIS 151 HD2 0.02 -0.09 0.07 -0.04 6.97 6.93 3dwwA1 HIS 151 HE1 0.03 -0.08 -0.17 -0.04 7.75 7.49 3dwwA1 LEU 152 H 0.10 0.23 -0.47 -0.55 8.37 7.68 3dwwA1 LEU 152 HA 0.05 0.17 0.67 -0.75 4.35 4.49 3dwwA1 LEU 152 HB2 0.05 -0.01 0.05 -0.04 1.64 1.68 3dwwA1 LEU 152 HB3 0.04 -0.05 0.02 -0.04 1.64 1.61 3dwwA1 LEU 152 HG 0.10 0.14 -0.05 -0.04 1.64 1.79 3dwwA1 LEU 152 HD13 0.03 -0.03 -0.04 -0.04 0.93 0.85 3dwwA1 LEU 152 HD23 0.05 0.01 -0.17 -0.04 0.89 0.74