============================================================================= 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 63.901 -35.334 -5.402 -99.200 -91.000 TYR 18 0.840 64.589 -21.037 11.441 -99.200 -91.000 PHE 34 1.000 70.593 -16.445 29.678 -99.200 -91.000 HIS 43 0.900 78.362 -16.388 32.486 -99.200 -91.000 TYR 48 0.840 65.335 -26.456 39.419 -99.200 -91.000 HIS 62 0.900 68.877 -24.981 18.140 -99.200 -91.000 TYR 70 0.840 74.674 -31.103 8.538 -99.200 -91.000 PHE 72 1.000 66.058 -36.653 4.165 -99.200 -91.000 PHE 74 1.000 76.643 -33.519 -0.106 -99.200 -91.000 PHE 77 1.000 68.638 -29.971 -2.034 -99.200 -91.000 TYR 79 0.840 69.131 -39.746 -5.106 -99.200 -91.000 PHE 81 1.000 67.690 -30.473 -8.403 -99.200 -91.000 PHE 87 1.000 57.120 -48.083 -5.202 -99.200 -91.000 TRP 90 1.040 57.522 -41.171 -2.583 -99.200 -91.000 TRP6 90 1.020 56.027 -39.930 -1.236 -99.200 -91.000 HIS 92 0.900 67.402 -44.043 0.343 -99.200 -91.000 PHE 93 1.000 63.935 -37.171 0.037 -99.200 -91.000 PHE 96 1.000 68.483 -40.192 6.180 -99.200 -91.000 HIS 103 0.900 69.485 -39.174 17.701 -99.200 -91.000 TYR 107 0.840 71.358 -37.011 23.874 -99.200 -91.000 TYR 120 0.840 73.838 -43.880 16.869 -99.200 -91.000 TRP 136 1.040 75.344 -48.580 -5.805 -99.200 -91.000 TRP6 136 1.020 76.980 -50.058 -6.672 -99.200 -91.000 HIS 141 0.900 71.601 -41.125 -13.433 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3dwwC1 PRO 11 HA 0.06 -0.05 0.16 -0.51 4.44 4.09 3dwwC1 PRO 11 HB2 0.05 0.04 -0.01 -0.04 2.28 2.31 3dwwC1 PRO 11 HB3 0.05 -0.03 0.08 -0.04 2.02 2.08 3dwwC1 PRO 11 HG2 0.03 0.03 0.05 -0.04 2.03 2.10 3dwwC1 PRO 11 HG3 0.03 0.00 0.05 -0.04 2.03 2.07 3dwwC1 PRO 11 HD2 0.02 0.03 0.06 -0.04 3.68 3.76 3dwwC1 PRO 11 HD3 0.02 0.02 0.05 -0.04 3.65 3.70 3dwwC1 ALA 12 H 0.05 0.20 0.09 -0.55 8.40 8.19 3dwwC1 ALA 12 HA 0.14 0.10 0.51 -0.75 4.34 4.34 3dwwC1 ALA 12 HB3 0.03 0.02 0.17 -0.04 1.41 1.59 3dwwC1 LEU 13 H 0.04 0.14 0.06 -0.55 8.37 8.07 3dwwC1 LEU 13 HA 0.14 0.04 0.37 -0.75 4.35 4.14 3dwwC1 LEU 13 HB2 0.01 0.06 -0.10 -0.04 1.64 1.57 3dwwC1 LEU 13 HB3 -0.00 0.03 0.04 -0.04 1.64 1.66 3dwwC1 LEU 13 HG 0.01 -0.04 0.10 -0.04 1.64 1.66 3dwwC1 LEU 13 HD13 -0.00 0.02 0.00 -0.04 0.93 0.91 3dwwC1 LEU 13 HD23 -0.04 0.00 0.05 -0.04 0.89 0.86 3dwwC1 PRO 14 HA 0.00 0.03 0.48 -0.51 4.44 4.45 3dwwC1 PRO 14 HB2 0.09 0.23 -0.01 -0.04 2.28 2.55 3dwwC1 PRO 14 HB3 0.12 0.02 0.01 -0.04 2.02 2.13 3dwwC1 PRO 14 HG2 0.05 -0.02 0.02 -0.04 2.03 2.05 3dwwC1 PRO 14 HG3 0.04 0.06 0.01 -0.04 2.03 2.10 3dwwC1 PRO 14 HD2 0.05 -0.12 -0.60 -0.04 3.68 2.98 3dwwC1 PRO 14 HD3 0.03 0.12 -0.07 -0.04 3.65 3.69 3dwwC1 ALA 15 H -0.15 0.55 -0.19 -0.55 8.40 8.06 3dwwC1 ALA 15 HA -1.30 0.00 0.42 -0.75 4.34 2.70 3dwwC1 ALA 15 HB3 -0.74 0.03 0.03 -0.04 1.41 0.68 3dwwC1 PHE 16 H -0.20 0.22 -0.23 -0.55 8.34 7.58 3dwwC1 PHE 16 HA -0.79 0.06 0.30 -0.75 4.62 3.44 3dwwC1 PHE 16 HB2 -0.27 -0.02 0.09 -0.04 3.15 2.90 3dwwC1 PHE 16 HB3 -0.35 -0.04 0.04 -0.04 3.06 2.67 3dwwC1 PHE 16 HD2 -0.35 0.02 -0.52 -0.04 7.28 6.39 3dwwC1 PHE 16 HE2 -0.21 0.09 -0.03 -0.04 7.38 7.19 3dwwC1 PHE 16 HZ -0.40 0.06 -0.00 -0.04 7.32 6.94 3dwwC1 LEU 17 H -0.19 0.51 -0.16 -0.55 8.37 7.98 3dwwC1 LEU 17 HA -0.06 0.04 0.32 -0.75 4.35 3.89 3dwwC1 LEU 17 HB2 -0.07 0.04 0.06 -0.04 1.64 1.63 3dwwC1 LEU 17 HB3 -0.03 -0.04 0.07 -0.04 1.64 1.59 3dwwC1 LEU 17 HG -0.05 0.76 0.07 -0.04 1.64 2.38 3dwwC1 LEU 17 HD13 -0.01 -0.03 -0.12 -0.04 0.93 0.73 3dwwC1 LEU 17 HD23 -0.01 -0.05 -0.09 -0.04 0.89 0.70 3dwwC1 LEU 18 H -0.28 0.32 -0.13 -0.55 8.37 7.73 3dwwC1 LEU 18 HA -0.06 0.06 0.85 -0.75 4.35 4.45 3dwwC1 LEU 18 HB2 -0.21 0.14 0.06 -0.04 1.64 1.58 3dwwC1 LEU 18 HB3 -0.06 -0.04 0.15 -0.04 1.64 1.65 3dwwC1 LEU 18 HG -0.05 -0.02 -0.10 -0.04 1.64 1.43 3dwwC1 LEU 18 HD13 0.05 0.02 0.01 -0.04 0.93 0.97 3dwwC1 LEU 18 HD23 0.01 -0.00 0.02 -0.04 0.89 0.88 3dwwC1 CYS 19 H -0.33 0.27 -0.40 -0.55 8.50 7.50 3dwwC1 CYS 19 HA 0.02 0.08 0.52 -0.75 4.58 4.45 3dwwC1 CYS 19 HB2 -0.19 0.07 0.15 -0.04 2.97 2.95 3dwwC1 CYS 19 HB3 -0.02 -0.00 0.01 -0.04 2.97 2.92 3dwwC1 SER 20 H -0.04 0.35 -0.05 -0.55 8.46 8.16 3dwwC1 SER 20 HA 0.10 0.06 0.38 -0.75 4.49 4.27 3dwwC1 SER 20 HB2 0.06 -0.01 0.01 -0.04 3.95 3.96 3dwwC1 SER 20 HB3 0.05 0.03 0.09 -0.04 3.93 4.06 3dwwC1 THR 21 H -0.00 0.15 -0.35 -0.55 8.28 7.53 3dwwC1 THR 21 HA 0.03 0.08 0.32 -0.75 4.39 4.06 3dwwC1 THR 21 HB 0.00 -0.01 0.17 -0.04 4.32 4.44 3dwwC1 THR 21 HG23 0.02 -0.01 -0.05 -0.04 1.22 1.14 3dwwC1 LEU 22 H 0.02 0.50 0.05 -0.55 8.37 8.39 3dwwC1 LEU 22 HA 0.03 -0.01 0.36 -0.75 4.35 3.97 3dwwC1 LEU 22 HB2 0.05 0.25 0.19 -0.04 1.64 2.09 3dwwC1 LEU 22 HB3 0.04 -0.03 0.04 -0.04 1.64 1.65 3dwwC1 LEU 22 HG 0.02 -0.06 0.13 -0.04 1.64 1.70 3dwwC1 LEU 22 HD13 0.05 0.01 0.01 -0.04 0.93 0.97 3dwwC1 LEU 22 HD23 0.04 -0.02 0.05 -0.04 0.89 0.92 3dwwC1 LEU 23 H 0.06 0.37 -0.48 -0.55 8.37 7.78 3dwwC1 LEU 23 HA 0.02 0.05 0.60 -0.75 4.35 4.27 3dwwC1 LEU 23 HB2 0.11 0.19 0.02 -0.04 1.64 1.92 3dwwC1 LEU 23 HB3 0.05 -0.09 0.13 -0.04 1.64 1.70 3dwwC1 LEU 23 HG 0.07 -0.06 -0.02 -0.04 1.64 1.58 3dwwC1 LEU 23 HD13 0.44 0.14 -0.00 -0.04 0.93 1.46 3dwwC1 LEU 23 HD23 -0.22 -0.01 -0.02 -0.04 0.89 0.60 3dwwC1 VAL 24 H 0.05 0.70 -0.18 -0.55 8.24 8.26 3dwwC1 VAL 24 HA 0.08 0.02 0.76 -0.75 4.13 4.24 3dwwC1 VAL 24 HB 0.05 0.10 0.19 -0.04 2.12 2.41 3dwwC1 VAL 24 HG13 0.08 -0.03 -0.06 -0.04 0.97 0.92 3dwwC1 VAL 24 HG23 0.05 0.07 0.14 -0.04 0.95 1.17 3dwwC1 ILE 25 H 0.03 0.39 -0.01 -0.55 8.25 8.11 3dwwC1 ILE 25 HA 0.02 -0.03 0.43 -0.75 4.18 3.85 3dwwC1 ILE 25 HB 0.02 0.38 0.17 -0.04 1.89 2.42 3dwwC1 ILE 25 HG12 0.02 -0.04 0.06 -0.04 1.49 1.49 3dwwC1 ILE 25 HG13 0.03 0.02 0.09 -0.04 1.21 1.31 3dwwC1 ILE 25 HG23 0.01 -0.01 0.01 -0.04 0.93 0.90 3dwwC1 ILE 25 HD13 0.02 -0.01 0.03 -0.04 0.88 0.89 3dwwC1 LYS 26 H 0.02 -0.03 -0.92 -0.55 8.42 6.94 3dwwC1 LYS 26 HA -0.01 0.17 0.69 -0.75 4.32 4.41 3dwwC1 LYS 26 HB2 -0.01 0.06 0.06 -0.04 1.87 1.94 3dwwC1 LYS 26 HB3 -0.01 0.03 0.19 -0.04 1.79 1.95 3dwwC1 LYS 26 HG2 -0.05 -0.01 -0.02 -0.04 1.46 1.34 3dwwC1 LYS 26 HG3 -0.03 0.02 -0.07 -0.04 1.46 1.34 3dwwC1 LYS 26 HD2 -0.01 0.03 0.01 -0.04 1.69 1.68 3dwwC1 LYS 26 HD3 -0.01 -0.01 -0.04 -0.04 1.68 1.57 3dwwC1 LYS 26 HE2 0.01 -0.03 -0.21 -0.04 2.99 2.71 3dwwC1 LYS 26 HE3 -0.00 0.03 -0.10 -0.04 2.99 2.88 3dwwC1 MET 27 H 0.02 0.76 0.25 -0.55 8.47 8.95 3dwwC1 MET 27 HA -0.04 0.16 0.80 -0.75 4.52 4.69 3dwwC1 MET 27 HB2 0.04 0.11 0.19 -0.04 2.15 2.45 3dwwC1 MET 27 HB3 0.07 -0.03 0.04 -0.04 2.03 2.07 3dwwC1 MET 27 HG2 -0.04 -0.08 -0.09 -0.04 2.63 2.38 3dwwC1 MET 27 HG3 -0.03 0.02 0.03 -0.04 2.56 2.54 3dwwC1 MET 27 HE3 0.02 -0.01 -0.03 -0.04 2.10 2.04 3dwwC1 TYR 28 H 0.10 0.34 0.17 -0.55 8.29 8.35 3dwwC1 TYR 28 HA -0.04 0.17 1.09 -0.75 4.56 5.02 3dwwC1 TYR 28 HB2 -0.00 0.01 -0.05 -0.04 3.06 2.97 3dwwC1 TYR 28 HB3 0.00 0.01 0.05 -0.04 2.98 3.00 3dwwC1 TYR 28 HD2 -0.00 0.04 -0.00 -0.04 7.15 7.14 3dwwC1 TYR 28 HE2 0.01 0.01 -0.01 -0.04 6.85 6.82 3dwwC1 VAL 29 H 0.04 1.11 0.22 -0.55 8.24 9.05 3dwwC1 VAL 29 HA -0.00 0.10 0.80 -0.75 4.13 4.27 3dwwC1 VAL 29 HB 0.01 0.10 0.08 -0.04 2.12 2.27 3dwwC1 VAL 29 HG13 0.01 -0.01 0.08 -0.04 0.97 1.01 3dwwC1 VAL 29 HG23 0.04 0.01 -0.30 -0.04 0.95 0.66 3dwwC1 VAL 30 H -0.07 0.12 -0.40 -0.55 8.24 7.34 3dwwC1 VAL 30 HA -0.07 0.10 0.71 -0.75 4.13 4.12 3dwwC1 VAL 30 HB -0.08 0.35 0.04 -0.04 2.12 2.39 3dwwC1 VAL 30 HG13 -0.10 -0.01 -0.17 -0.04 0.97 0.65 3dwwC1 VAL 30 HG23 -0.03 0.03 0.04 -0.04 0.95 0.95 3dwwC1 ALA 31 H -0.25 0.16 -0.34 -0.55 8.40 7.43 3dwwC1 ALA 31 HA -0.38 0.08 0.54 -0.75 4.34 3.82 3dwwC1 ALA 31 HB3 -0.62 0.05 0.16 -0.04 1.41 0.96 3dwwC1 ILE 32 H -0.29 0.17 -0.73 -0.55 8.25 6.85 3dwwC1 ILE 32 HA -0.20 0.04 0.39 -0.75 4.18 3.66 3dwwC1 ILE 32 HB -0.08 0.03 0.19 -0.04 1.89 1.99 3dwwC1 ILE 32 HG12 -0.00 -0.07 0.02 -0.04 1.49 1.39 3dwwC1 ILE 32 HG13 -0.32 0.20 0.11 -0.04 1.21 1.15 3dwwC1 ILE 32 HG23 -0.01 -0.02 -0.07 -0.04 0.93 0.79 3dwwC1 ILE 32 HD13 0.15 -0.04 -0.01 -0.04 0.88 0.94 3dwwC1 ILE 33 H -0.06 0.44 0.02 -0.55 8.25 8.10 3dwwC1 ILE 33 HA -0.02 -0.02 0.33 -0.75 4.18 3.71 3dwwC1 ILE 33 HB -0.03 0.12 0.17 -0.04 1.89 2.11 3dwwC1 ILE 33 HG12 -0.01 -0.03 0.06 -0.04 1.49 1.48 3dwwC1 ILE 33 HG13 -0.01 -0.02 0.11 -0.04 1.21 1.25 3dwwC1 ILE 33 HG23 -0.01 0.00 -0.13 -0.04 0.93 0.75 3dwwC1 ILE 33 HD13 -0.00 0.02 0.04 -0.04 0.88 0.89 3dwwC1 THR 34 H -0.05 0.36 -0.49 -0.55 8.28 7.55 3dwwC1 THR 34 HA 0.00 -0.01 0.25 -0.75 4.39 3.88 3dwwC1 THR 34 HB 0.07 -0.07 0.07 -0.04 4.32 4.35 3dwwC1 THR 34 HG23 0.01 -0.03 0.00 -0.04 1.22 1.17 3dwwC1 GLY 35 H -0.04 0.57 -0.24 -0.55 8.43 8.17 3dwwC1 GLY 35 HA2 -0.02 0.05 0.87 -0.51 4.01 4.40 3dwwC1 GLY 35 HA3 -0.02 0.08 0.36 -0.51 4.01 3.91 3dwwC1 GLN 36 H -0.03 0.45 0.14 -0.55 8.47 8.49 3dwwC1 GLN 36 HA -0.01 0.01 0.48 -0.75 4.36 4.09 3dwwC1 GLN 36 HB2 -0.01 0.01 0.09 -0.04 2.15 2.19 3dwwC1 GLN 36 HB3 -0.00 -0.01 -0.02 -0.04 2.02 1.94 3dwwC1 GLN 36 HG2 -0.02 0.14 -0.01 -0.04 2.40 2.46 3dwwC1 GLN 36 HG3 -0.01 -0.06 -0.15 -0.04 2.39 2.12 3dwwC1 GLN 36 HE21 0.02 -0.00 -0.01 -0.04 6.97 6.94 3dwwC1 GLN 36 HE22 0.01 -0.01 -0.02 -0.04 7.69 7.63 3dwwC1 VAL 37 H -0.01 1.02 -0.01 -0.55 8.24 8.69 3dwwC1 VAL 37 HA -0.00 0.01 0.44 -0.75 4.13 3.83 3dwwC1 VAL 37 HB -0.00 0.45 0.10 -0.04 2.12 2.62 3dwwC1 VAL 37 HG13 0.01 -0.01 -0.17 -0.04 0.97 0.75 3dwwC1 VAL 37 HG23 0.00 -0.04 0.01 -0.04 0.95 0.89 3dwwC1 ARG 38 H -0.01 0.18 -0.44 -0.55 8.46 7.65 3dwwC1 ARG 38 HA 0.01 0.04 0.41 -0.75 4.34 4.04 3dwwC1 ARG 38 HB2 -0.01 0.17 0.21 -0.04 1.90 2.23 3dwwC1 ARG 38 HB3 -0.03 -0.02 0.31 -0.04 1.80 2.02 3dwwC1 ARG 38 HG2 -0.01 -0.06 -0.16 -0.04 1.67 1.41 3dwwC1 ARG 38 HG3 0.01 -0.03 0.03 -0.04 1.67 1.64 3dwwC1 ARG 38 HD2 -0.05 0.06 0.04 -0.04 3.22 3.23 3dwwC1 ARG 38 HD3 -0.10 -0.02 0.00 -0.04 3.22 3.06 3dwwC1 LEU 39 H -0.03 0.50 0.16 -0.55 8.37 8.45 3dwwC1 LEU 39 HA -0.05 -0.06 0.34 -0.75 4.35 3.83 3dwwC1 LEU 39 HB2 -0.02 0.11 0.07 -0.04 1.64 1.76 3dwwC1 LEU 39 HB3 -0.03 -0.02 0.04 -0.04 1.64 1.59 3dwwC1 LEU 39 HG -0.06 -0.01 0.11 -0.04 1.64 1.65 3dwwC1 LEU 39 HD13 -0.03 -0.01 -0.04 -0.04 0.93 0.81 3dwwC1 LEU 39 HD23 -0.10 -0.02 0.03 -0.04 0.89 0.77 3dwwC1 ARG 40 H -0.00 0.17 -0.80 -0.55 8.46 7.27 3dwwC1 ARG 40 HA 0.00 0.03 0.56 -0.75 4.34 4.18 3dwwC1 ARG 40 HB2 0.00 0.19 0.18 -0.04 1.90 2.22 3dwwC1 ARG 40 HB3 0.00 -0.06 -0.01 -0.04 1.80 1.69 3dwwC1 ARG 40 HG2 0.00 -0.07 0.02 -0.04 1.67 1.59 3dwwC1 ARG 40 HG3 -0.00 0.13 0.08 -0.04 1.67 1.84 3dwwC1 ARG 40 HD2 0.00 -0.02 -0.02 -0.04 3.22 3.14 3dwwC1 ARG 40 HD3 0.00 -0.03 -0.02 -0.04 3.22 3.14 3dwwC1 LYS 41 H 0.01 0.62 0.21 -0.55 8.42 8.71 3dwwC1 LYS 41 HA 0.01 -0.03 0.49 -0.75 4.32 4.04 3dwwC1 LYS 41 HB2 0.01 0.05 0.17 -0.04 1.87 2.06 3dwwC1 LYS 41 HB3 0.01 -0.08 0.07 -0.04 1.79 1.75 3dwwC1 LYS 41 HG2 0.01 -0.06 0.09 -0.04 1.46 1.46 3dwwC1 LYS 41 HG3 0.01 0.15 0.18 -0.04 1.46 1.75 3dwwC1 LYS 41 HD2 0.01 -0.01 0.00 -0.04 1.69 1.65 3dwwC1 LYS 41 HD3 0.01 -0.03 0.03 -0.04 1.68 1.65 3dwwC1 LYS 41 HE2 0.01 -0.01 0.02 -0.04 2.99 2.97 3dwwC1 LYS 41 HE3 0.01 -0.02 0.01 -0.04 2.99 2.95 3dwwC1 LYS 42 H 0.02 0.71 -0.32 -0.55 8.42 8.28 3dwwC1 LYS 42 HA 0.10 -0.16 0.31 -0.75 4.32 3.81 3dwwC1 LYS 42 HB2 0.02 0.17 0.01 -0.04 1.87 2.03 3dwwC1 LYS 42 HB3 0.06 0.12 0.06 -0.04 1.79 1.99 3dwwC1 LYS 42 HG2 0.08 -0.00 0.00 -0.04 1.46 1.50 3dwwC1 LYS 42 HG3 0.35 -0.27 0.01 -0.04 1.46 1.51 3dwwC1 LYS 42 HD2 0.02 -0.06 -0.05 -0.04 1.69 1.56 3dwwC1 LYS 42 HD3 -0.01 0.09 -0.28 -0.04 1.68 1.44 3dwwC1 LYS 42 HE2 -0.27 -0.03 -0.05 -0.04 2.99 2.60 3dwwC1 LYS 42 HE3 -0.15 0.06 0.01 -0.04 2.99 2.87 3dwwC1 ALA 43 H 0.08 0.09 0.09 -0.55 8.40 8.11 3dwwC1 ALA 43 HA 0.02 0.27 0.82 -0.75 4.34 4.69 3dwwC1 ALA 43 HB3 -0.04 -0.02 0.15 -0.04 1.41 1.46 3dwwC1 PHE 44 H 0.23 0.10 -0.42 -0.55 8.34 7.71 3dwwC1 PHE 44 HA -0.02 -0.01 0.78 -0.75 4.62 4.62 3dwwC1 PHE 44 HB2 -0.02 0.07 0.04 -0.04 3.15 3.20 3dwwC1 PHE 44 HB3 -0.03 0.01 -0.05 -0.04 3.06 2.95 3dwwC1 PHE 44 HD2 -0.04 -0.03 -0.02 -0.04 7.28 7.15 3dwwC1 PHE 44 HE2 -0.07 -0.03 -0.05 -0.04 7.38 7.19 3dwwC1 PHE 44 HZ -0.07 -0.03 -0.16 -0.04 7.32 7.02 3dwwC1 ALA 45 H 0.15 0.10 0.15 -0.55 8.40 8.25 3dwwC1 ALA 45 HA 0.04 0.10 0.37 -0.75 4.34 4.09 3dwwC1 ALA 45 HB3 0.02 0.03 0.08 -0.04 1.41 1.50 3dwwC1 ASN 46 H -0.18 -0.13 0.17 -0.55 8.53 7.85 3dwwC1 ASN 46 HA -0.14 0.16 0.29 -0.75 4.76 4.31 3dwwC1 ASN 46 HB2 -0.23 0.02 -0.01 -0.04 2.88 2.62 3dwwC1 ASN 46 HB3 -0.23 -0.01 -0.02 -0.04 2.79 2.49 3dwwC1 ASN 46 HD21 -4.13 -0.04 0.01 -0.04 7.03 2.83 3dwwC1 ASN 46 HD22 -0.96 0.06 0.02 -0.04 7.74 6.82 3dwwC1 PRO 47 HA -0.03 -0.04 0.30 -0.51 4.44 4.17 3dwwC1 PRO 47 HB2 -0.03 0.08 0.21 -0.04 2.28 2.51 3dwwC1 PRO 47 HB3 -0.03 -0.01 0.16 -0.04 2.02 2.09 3dwwC1 PRO 47 HG2 -0.06 -0.01 -0.01 -0.04 2.03 1.91 3dwwC1 PRO 47 HG3 -0.05 -0.01 0.09 -0.04 2.03 2.02 3dwwC1 PRO 47 HD2 -0.11 0.05 0.16 -0.04 3.68 3.74 3dwwC1 PRO 47 HD3 -0.06 0.12 0.17 -0.04 3.65 3.84 3dwwC1 GLU 48 H -0.02 0.10 -0.13 -0.55 8.60 8.01 3dwwC1 GLU 48 HA 0.00 -0.08 0.32 -0.75 4.29 3.78 3dwwC1 GLU 48 HB2 -0.00 -0.07 0.02 -0.04 2.09 2.00 3dwwC1 GLU 48 HB3 -0.00 0.13 0.24 -0.04 1.99 2.32 3dwwC1 GLU 48 HG2 0.01 0.00 -0.12 -0.04 2.34 2.19 3dwwC1 GLU 48 HG3 0.01 -0.04 -0.02 -0.04 2.34 2.25 3dwwC1 ASP 49 H 0.01 0.07 -0.07 -0.55 8.40 7.87 3dwwC1 ASP 49 HA 0.05 0.12 0.83 -0.75 4.63 4.88 3dwwC1 ASP 49 HB2 -0.02 0.87 -0.49 -0.04 2.71 3.03 3dwwC1 ASP 49 HB3 -0.02 -0.38 -0.17 -0.04 2.70 2.09 3dwwC1 ALA 50 H 0.06 0.22 0.12 -0.55 8.40 8.25 3dwwC1 ALA 50 HA 0.04 0.03 0.68 -0.75 4.34 4.34 3dwwC1 ALA 50 HB3 0.04 0.01 0.14 -0.04 1.41 1.56 3dwwC1 LEU 51 H 0.05 0.03 -0.02 -0.55 8.37 7.89 3dwwC1 LEU 51 HA -0.06 0.20 -0.08 -0.75 4.35 3.66 3dwwC1 LEU 51 HB2 0.44 -0.04 0.14 -0.04 1.64 2.14 3dwwC1 LEU 51 HB3 0.36 -0.03 0.04 -0.04 1.64 1.97 3dwwC1 LEU 51 HG 0.01 0.01 0.02 -0.04 1.64 1.63 3dwwC1 LEU 51 HD13 -0.08 0.04 -0.08 -0.04 0.93 0.76 3dwwC1 LEU 51 HD23 -0.30 0.01 0.00 -0.04 0.89 0.55 3dwwC1 ARG 52 H 0.00 -0.01 0.05 -0.55 8.46 7.95 3dwwC1 ARG 52 HA -0.06 -0.04 0.31 -0.75 4.34 3.80 3dwwC1 ARG 52 HB2 0.01 -0.07 0.10 -0.04 1.90 1.89 3dwwC1 ARG 52 HB3 -0.03 -0.04 0.18 -0.04 1.80 1.87 3dwwC1 ARG 52 HG2 -0.05 1.07 1.07 -0.04 1.67 3.72 3dwwC1 ARG 52 HG3 0.05 -0.05 0.07 -0.04 1.67 1.70 3dwwC1 ARG 52 HD2 0.05 -0.05 0.03 -0.04 3.22 3.22 3dwwC1 ARG 52 HD3 0.01 -0.08 0.04 -0.04 3.22 3.15 3dwwC1 HIS 53 H 0.02 0.06 0.04 -0.55 8.41 7.98 3dwwC1 HIS 53 HA 0.04 -0.06 0.36 -0.75 4.63 4.21 3dwwC1 HIS 53 HB2 0.00 -0.04 -0.01 -0.04 3.26 3.18 3dwwC1 HIS 53 HB3 0.01 -0.01 -0.01 -0.04 3.20 3.15 3dwwC1 HIS 53 HD2 -0.03 -0.15 0.08 -0.04 6.97 6.82 3dwwC1 HIS 53 HE1 0.02 0.03 -0.04 -0.04 7.75 7.71 3dwwC1 GLY 54 H 0.09 0.15 -0.03 -0.55 8.43 8.09 3dwwC1 GLY 54 HA2 0.01 0.22 0.83 -0.51 4.01 4.57 3dwwC1 GLY 54 HA3 0.11 0.01 0.27 -0.51 4.01 3.89 3dwwC1 GLY 55 H 0.02 0.22 -0.09 -0.55 8.43 8.03 3dwwC1 GLY 55 HA2 0.02 0.02 0.44 -0.51 4.01 3.97 3dwwC1 GLY 55 HA3 0.03 0.04 0.23 -0.51 4.01 3.80 3dwwC1 PRO 56 HA -0.00 0.19 0.73 -0.51 4.44 4.84 3dwwC1 PRO 56 HB2 -0.03 -0.01 0.18 -0.04 2.28 2.37 3dwwC1 PRO 56 HB3 -0.03 0.11 0.11 -0.04 2.02 2.18 3dwwC1 PRO 56 HG2 -0.08 -0.07 0.16 -0.04 2.03 2.00 3dwwC1 PRO 56 HG3 -0.09 0.15 0.07 -0.04 2.03 2.13 3dwwC1 PRO 56 HD2 -0.06 0.09 0.06 -0.04 3.68 3.73 3dwwC1 PRO 56 HD3 -0.03 0.14 0.08 -0.04 3.65 3.80 3dwwC1 GLN 57 H -0.05 0.16 0.12 -0.55 8.47 8.15 3dwwC1 GLN 57 HA 0.05 0.15 0.72 -0.75 4.36 4.53 3dwwC1 GLN 57 HB2 -0.11 0.04 0.16 -0.04 2.15 2.19 3dwwC1 GLN 57 HB3 -0.23 -0.06 0.02 -0.04 2.02 1.71 3dwwC1 GLN 57 HG2 0.03 0.03 0.05 -0.04 2.40 2.48 3dwwC1 GLN 57 HG3 -0.02 0.01 0.03 -0.04 2.39 2.37 3dwwC1 GLN 57 HE21 -0.00 0.03 0.02 -0.04 6.97 6.98 3dwwC1 GLN 57 HE22 0.02 0.01 0.02 -0.04 7.69 7.70 3dwwC1 TYR 58 H 0.28 0.25 0.19 -0.55 8.29 8.46 3dwwC1 TYR 58 HA 0.00 -0.07 0.39 -0.75 4.56 4.13 3dwwC1 TYR 58 HB2 0.00 0.07 0.04 -0.04 3.06 3.13 3dwwC1 TYR 58 HB3 0.00 0.09 0.17 -0.04 2.98 3.19 3dwwC1 TYR 58 HD2 0.00 0.05 -0.03 -0.04 7.15 7.13 3dwwC1 TYR 58 HE2 -0.00 0.06 0.02 -0.04 6.85 6.89 3dwwC1 CYS 59 H -1.86 0.11 -0.09 -0.55 8.50 6.10 3dwwC1 CYS 59 HA -0.14 0.09 0.32 -0.75 4.58 4.09 3dwwC1 CYS 59 HB2 -0.50 -0.03 -0.03 -0.04 2.97 2.37 3dwwC1 CYS 59 HB3 -0.21 0.09 0.03 -0.04 2.97 2.84 3dwwC1 ARG 60 H -0.22 0.11 -0.74 -0.55 8.46 7.06 3dwwC1 ARG 60 HA -0.06 0.13 0.61 -0.75 4.34 4.26 3dwwC1 ARG 60 HB2 -0.14 -0.07 0.00 -0.04 1.90 1.65 3dwwC1 ARG 60 HB3 -0.12 0.11 0.16 -0.04 1.80 1.90 3dwwC1 ARG 60 HG2 -0.09 -0.08 -0.04 -0.04 1.67 1.42 3dwwC1 ARG 60 HG3 -0.12 0.08 0.04 -0.04 1.67 1.63 3dwwC1 ARG 60 HD2 -0.27 0.07 -0.01 -0.04 3.22 2.97 3dwwC1 ARG 60 HD3 -0.16 -0.10 0.01 -0.04 3.22 2.93 3dwwC1 SER 61 H -0.05 0.40 0.08 -0.55 8.46 8.34 3dwwC1 SER 61 HA 0.04 0.13 0.59 -0.75 4.49 4.50 3dwwC1 SER 61 HB2 0.02 0.38 -0.64 -0.04 3.95 3.67 3dwwC1 SER 61 HB3 -0.03 -0.08 -0.37 -0.04 3.93 3.42 3dwwC1 ASP 62 H 0.04 0.02 0.04 -0.55 8.40 7.95 3dwwC1 ASP 62 HA 0.04 0.05 0.13 -0.75 4.63 4.11 3dwwC1 ASP 62 HB2 0.10 -0.09 0.16 -0.04 2.71 2.84 3dwwC1 ASP 62 HB3 0.07 0.04 -0.01 -0.04 2.70 2.76 3dwwC1 PRO 63 HA 0.04 0.16 0.73 -0.51 4.44 4.87 3dwwC1 PRO 63 HB2 0.04 0.05 -0.02 -0.04 2.28 2.31 3dwwC1 PRO 63 HB3 0.06 0.03 0.09 -0.04 2.02 2.15 3dwwC1 PRO 63 HG2 0.05 0.07 -0.03 -0.04 2.03 2.09 3dwwC1 PRO 63 HG3 0.10 -0.03 -0.03 -0.04 2.03 2.03 3dwwC1 PRO 63 HD2 0.04 0.06 -0.34 -0.04 3.68 3.40 3dwwC1 PRO 63 HD3 0.09 0.08 0.10 -0.04 3.65 3.87 3dwwC1 ASP 64 H 0.03 0.20 -0.15 -0.55 8.40 7.94 3dwwC1 ASP 64 HA 0.02 -0.00 0.44 -0.75 4.63 4.34 3dwwC1 ASP 64 HB2 0.03 0.06 0.09 -0.04 2.71 2.85 3dwwC1 ASP 64 HB3 0.05 0.14 0.25 -0.04 2.70 3.09 3dwwC1 VAL 65 H 0.04 0.52 0.07 -0.55 8.24 8.33 3dwwC1 VAL 65 HA 0.01 -0.05 0.24 -0.75 4.13 3.57 3dwwC1 VAL 65 HB 0.04 0.12 0.02 -0.04 2.12 2.25 3dwwC1 VAL 65 HG13 0.01 -0.02 -0.13 -0.04 0.97 0.80 3dwwC1 VAL 65 HG23 0.08 -0.01 0.09 -0.04 0.95 1.06 3dwwC1 GLU 66 H 0.02 0.24 -0.55 -0.55 8.60 7.76 3dwwC1 GLU 66 HA -0.01 -0.03 0.54 -0.75 4.29 4.04 3dwwC1 GLU 66 HB2 0.02 -0.02 0.17 -0.04 2.09 2.22 3dwwC1 GLU 66 HB3 0.03 0.13 0.30 -0.04 1.99 2.41 3dwwC1 GLU 66 HG2 0.03 0.09 -0.00 -0.04 2.34 2.42 3dwwC1 GLU 66 HG3 -0.01 -0.11 -0.04 -0.04 2.34 2.14 3dwwC1 ARG 67 H 0.02 1.06 0.31 -0.55 8.46 9.29 3dwwC1 ARG 67 HA 0.01 -0.02 0.29 -0.75 4.34 3.86 3dwwC1 ARG 67 HB2 0.02 0.11 0.22 -0.04 1.90 2.22 3dwwC1 ARG 67 HB3 0.02 -0.10 -0.02 -0.04 1.80 1.66 3dwwC1 ARG 67 HG2 0.02 0.05 0.12 -0.04 1.67 1.83 3dwwC1 ARG 67 HG3 0.03 0.06 0.15 -0.04 1.67 1.87 3dwwC1 ARG 67 HD2 0.02 -0.06 -0.02 -0.04 3.22 3.11 3dwwC1 ARG 67 HD3 0.02 -0.06 -0.02 -0.04 3.22 3.11 3dwwC1 CYS 68 H 0.01 0.61 0.00 -0.55 8.50 8.57 3dwwC1 CYS 68 HA 0.07 -0.01 0.44 -0.75 4.58 4.32 3dwwC1 CYS 68 HB2 -0.04 0.12 -0.04 -0.04 2.97 2.97 3dwwC1 CYS 68 HB3 -0.13 -0.05 -0.06 -0.04 2.97 2.69 3dwwC1 LEU 69 H -0.04 0.51 -0.19 -0.55 8.37 8.11 3dwwC1 LEU 69 HA -0.06 -0.07 0.54 -0.75 4.35 4.01 3dwwC1 LEU 69 HB2 -0.05 0.25 0.23 -0.04 1.64 2.04 3dwwC1 LEU 69 HB3 -0.05 -0.13 0.10 -0.04 1.64 1.52 3dwwC1 LEU 69 HG -0.09 0.10 0.11 -0.04 1.64 1.73 3dwwC1 LEU 69 HD13 -0.04 -0.02 0.02 -0.04 0.93 0.85 3dwwC1 LEU 69 HD23 -0.15 -0.04 0.01 -0.04 0.89 0.67 3dwwC1 ARG 70 H -0.02 0.83 0.06 -0.55 8.46 8.78 3dwwC1 ARG 70 HA -0.16 -0.02 0.46 -0.75 4.34 3.87 3dwwC1 ARG 70 HB2 -0.02 -0.01 0.00 -0.04 1.90 1.83 3dwwC1 ARG 70 HB3 -0.06 -0.02 -0.15 -0.04 1.80 1.53 3dwwC1 ARG 70 HG2 -0.08 -0.03 -0.17 -0.04 1.67 1.35 3dwwC1 ARG 70 HG3 -0.01 0.14 -0.20 -0.04 1.67 1.55 3dwwC1 ARG 70 HD2 -0.60 0.01 -0.18 -0.04 3.22 2.41 3dwwC1 ARG 70 HD3 -0.47 -0.08 -0.02 -0.04 3.22 2.62 3dwwC1 ALA 71 H 0.03 0.72 0.06 -0.55 8.40 8.66 3dwwC1 ALA 71 HA 0.01 0.01 0.56 -0.75 4.34 4.16 3dwwC1 ALA 71 HB3 0.01 0.02 0.07 -0.04 1.41 1.47 3dwwC1 HIS 72 H 0.19 0.46 -0.15 -0.55 8.41 8.37 3dwwC1 HIS 72 HA -0.01 -0.01 0.29 -0.75 4.63 4.15 3dwwC1 HIS 72 HB2 -0.02 0.06 0.31 -0.04 3.26 3.57 3dwwC1 HIS 72 HB3 -0.00 -0.05 0.01 -0.04 3.20 3.12 3dwwC1 HIS 72 HD2 0.00 -0.05 0.02 -0.04 6.97 6.89 3dwwC1 HIS 72 HE1 -0.06 -0.02 0.02 -0.04 7.75 7.65 3dwwC1 ARG 73 H 0.08 0.69 0.04 -0.55 8.46 8.72 3dwwC1 ARG 73 HA 0.07 -0.04 0.40 -0.75 4.34 4.03 3dwwC1 ARG 73 HB2 -0.02 0.16 0.11 -0.04 1.90 2.10 3dwwC1 ARG 73 HB3 0.01 -0.07 0.03 -0.04 1.80 1.74 3dwwC1 ARG 73 HG2 0.02 -0.09 0.08 -0.04 1.67 1.65 3dwwC1 ARG 73 HG3 0.01 0.09 0.17 -0.04 1.67 1.90 3dwwC1 ARG 73 HD2 -0.08 0.07 -0.01 -0.04 3.22 3.16 3dwwC1 ARG 73 HD3 -0.02 -0.07 0.01 -0.04 3.22 3.10 3dwwC1 ASN 74 H 0.03 0.34 -0.50 -0.55 8.53 7.85 3dwwC1 ASN 74 HA 0.07 -0.00 0.59 -0.75 4.76 4.67 3dwwC1 ASN 74 HB2 0.05 0.26 0.24 -0.04 2.88 3.39 3dwwC1 ASN 74 HB3 0.15 -0.11 0.06 -0.04 2.79 2.84 3dwwC1 ASN 74 HD21 -0.12 -0.11 0.05 -0.04 7.03 6.81 3dwwC1 ASN 74 HD22 -0.01 0.18 0.13 -0.04 7.74 7.99 3dwwC1 ASP 75 H -0.00 0.82 0.13 -0.55 8.40 8.81 3dwwC1 ASP 75 HA -0.04 -0.05 0.46 -0.75 4.63 4.25 3dwwC1 ASP 75 HB2 -0.07 0.12 0.20 -0.04 2.71 2.92 3dwwC1 ASP 75 HB3 -0.06 -0.14 0.01 -0.04 2.70 2.48 3dwwC1 MET 76 H 0.01 0.81 -0.02 -0.55 8.47 8.72 3dwwC1 MET 76 HA -0.07 -0.04 0.42 -0.75 4.52 4.08 3dwwC1 MET 76 HB2 0.09 0.11 0.17 -0.04 2.15 2.48 3dwwC1 MET 76 HB3 0.25 -0.03 0.01 -0.04 2.03 2.21 3dwwC1 MET 76 HG2 0.22 -0.05 0.03 -0.04 2.63 2.79 3dwwC1 MET 76 HG3 0.10 -0.03 0.05 -0.04 2.56 2.64 3dwwC1 MET 76 HE3 0.10 -0.01 -0.01 -0.04 2.10 2.14 3dwwC1 GLU 77 H -0.01 0.40 -0.21 -0.55 8.60 8.23 3dwwC1 GLU 77 HA 0.00 0.01 0.21 -0.75 4.29 3.76 3dwwC1 GLU 77 HB2 0.02 0.07 0.10 -0.04 2.09 2.25 3dwwC1 GLU 77 HB3 0.09 -0.06 0.09 -0.04 1.99 2.07 3dwwC1 GLU 77 HG2 0.24 -0.09 -0.02 -0.04 2.34 2.43 3dwwC1 GLU 77 HG3 0.09 0.39 0.16 -0.04 2.34 2.95 3dwwC1 THR 78 H -0.10 0.38 -0.15 -0.55 8.28 7.86 3dwwC1 THR 78 HA 0.06 0.07 0.66 -0.75 4.39 4.43 3dwwC1 THR 78 HB -0.06 0.14 0.13 -0.04 4.32 4.49 3dwwC1 THR 78 HG23 -0.14 -0.03 -0.18 -0.04 1.22 0.83 3dwwC1 ILE 79 H -0.25 0.39 -0.11 -0.55 8.25 7.73 3dwwC1 ILE 79 HA -0.01 -0.04 0.35 -0.75 4.18 3.72 3dwwC1 ILE 79 HB -0.32 0.29 0.23 -0.04 1.89 2.04 3dwwC1 ILE 79 HG12 0.05 -0.08 0.06 -0.04 1.49 1.49 3dwwC1 ILE 79 HG13 -0.04 0.05 0.08 -0.04 1.21 1.26 3dwwC1 ILE 79 HG23 -0.19 -0.06 0.03 -0.04 0.93 0.67 3dwwC1 ILE 79 HD13 0.05 -0.01 0.01 -0.04 0.88 0.89 3dwwC1 TYR 80 H -1.00 0.30 -0.09 -0.55 8.29 6.95 3dwwC1 TYR 80 HA 0.09 -0.10 0.11 -0.75 4.56 3.91 3dwwC1 TYR 80 HB2 -0.06 0.08 0.05 -0.04 3.06 3.09 3dwwC1 TYR 80 HB3 -0.06 -0.05 0.05 -0.04 2.98 2.87 3dwwC1 TYR 80 HD2 0.02 -0.02 0.04 -0.04 7.15 7.15 3dwwC1 TYR 80 HE2 0.02 -0.06 -0.07 -0.04 6.85 6.70 3dwwC1 PRO 81 HA 0.01 0.01 0.39 -0.51 4.44 4.34 3dwwC1 PRO 81 HB2 0.25 0.04 0.08 -0.04 2.28 2.60 3dwwC1 PRO 81 HB3 0.11 0.01 0.13 -0.04 2.02 2.23 3dwwC1 PRO 81 HG2 0.21 0.11 0.12 -0.04 2.03 2.43 3dwwC1 PRO 81 HG3 0.12 -0.00 0.10 -0.04 2.03 2.21 3dwwC1 PRO 81 HD2 0.09 0.34 -0.42 -0.04 3.68 3.65 3dwwC1 PRO 81 HD3 0.22 0.05 0.07 -0.04 3.65 3.96 3dwwC1 PHE 82 H 0.12 0.42 -0.04 -0.55 8.34 8.29 3dwwC1 PHE 82 HA -0.63 -0.04 0.36 -0.75 4.62 3.55 3dwwC1 PHE 82 HB2 -0.47 0.12 0.17 -0.04 3.15 2.93 3dwwC1 PHE 82 HB3 -0.18 0.17 0.22 -0.04 3.06 3.24 3dwwC1 PHE 82 HD2 -1.33 -0.02 -0.08 -0.04 7.28 5.81 3dwwC1 PHE 82 HE2 -0.12 0.14 -0.06 -0.04 7.38 7.29 3dwwC1 PHE 82 HZ 0.18 -0.06 0.11 -0.04 7.32 7.51 3dwwC1 LEU 83 H 0.23 0.65 0.00 -0.55 8.37 8.71 3dwwC1 LEU 83 HA 0.15 0.08 0.47 -0.75 4.35 4.30 3dwwC1 LEU 83 HB2 0.48 -0.01 -0.12 -0.04 1.64 1.96 3dwwC1 LEU 83 HB3 0.57 -0.01 -0.00 -0.04 1.64 2.16 3dwwC1 LEU 83 HG 0.23 0.37 -0.17 -0.04 1.64 2.03 3dwwC1 LEU 83 HD13 0.18 -0.02 -0.08 -0.04 0.93 0.97 3dwwC1 LEU 83 HD23 0.32 -0.04 0.01 -0.04 0.89 1.14 3dwwC1 PHE 84 H 0.38 0.32 0.01 -0.55 8.34 8.50 3dwwC1 PHE 84 HA 0.18 -0.01 0.46 -0.75 4.62 4.49 3dwwC1 PHE 84 HB2 0.07 -0.07 0.09 -0.04 3.15 3.21 3dwwC1 PHE 84 HB3 0.12 0.43 0.20 -0.04 3.06 3.77 3dwwC1 PHE 84 HD2 0.04 0.10 -0.41 -0.04 7.28 6.97 3dwwC1 PHE 84 HE2 0.02 -0.00 -0.06 -0.04 7.38 7.29 3dwwC1 PHE 84 HZ 0.02 0.00 -0.04 -0.04 7.32 7.26 3dwwC1 LEU 85 H 0.40 0.57 -0.05 -0.55 8.37 8.74 3dwwC1 LEU 85 HA 0.26 0.00 0.61 -0.75 4.35 4.47 3dwwC1 LEU 85 HB2 -0.04 0.34 0.15 -0.04 1.64 2.05 3dwwC1 LEU 85 HB3 -0.06 -0.08 -0.05 -0.04 1.64 1.42 3dwwC1 LEU 85 HG 0.13 -0.01 0.19 -0.04 1.64 1.91 3dwwC1 LEU 85 HD13 -0.00 -0.04 -0.02 -0.04 0.93 0.82 3dwwC1 LEU 85 HD23 0.30 -0.02 0.02 -0.04 0.89 1.15 3dwwC1 GLY 86 H -0.01 0.28 -0.48 -0.55 8.43 7.68 3dwwC1 GLY 86 HA2 0.17 -0.04 0.32 -0.51 4.01 3.95 3dwwC1 GLY 86 HA3 -0.10 0.16 0.33 -0.51 4.01 3.88 3dwwC1 PHE 87 H 0.31 0.54 -0.07 -0.55 8.34 8.57 3dwwC1 PHE 87 HA -0.17 0.01 0.65 -0.75 4.62 4.35 3dwwC1 PHE 87 HB2 -0.01 0.03 0.15 -0.04 3.15 3.29 3dwwC1 PHE 87 HB3 0.05 -0.04 -0.03 -0.04 3.06 2.99 3dwwC1 PHE 87 HD2 0.18 0.19 -0.29 -0.04 7.28 7.32 3dwwC1 PHE 87 HE2 0.13 -0.05 -0.06 -0.04 7.38 7.35 3dwwC1 PHE 87 HZ 0.09 -0.03 -0.05 -0.04 7.32 7.28 3dwwC1 VAL 88 H 0.04 0.48 -0.05 -0.55 8.24 8.16 3dwwC1 VAL 88 HA 0.03 0.00 0.25 -0.75 4.13 3.66 3dwwC1 VAL 88 HB 0.03 0.02 0.04 -0.04 2.12 2.18 3dwwC1 VAL 88 HG13 -0.04 -0.01 -0.01 -0.04 0.97 0.86 3dwwC1 VAL 88 HG23 -0.29 0.05 0.18 -0.04 0.95 0.84 3dwwC1 TYR 89 H 0.26 0.38 -0.20 -0.55 8.29 8.18 3dwwC1 TYR 89 HA 0.01 0.11 0.25 -0.75 4.56 4.17 3dwwC1 TYR 89 HB2 0.06 0.01 0.09 -0.04 3.06 3.18 3dwwC1 TYR 89 HB3 0.02 0.06 0.09 -0.04 2.98 3.10 3dwwC1 TYR 89 HD2 0.06 0.11 -0.10 -0.04 7.15 7.18 3dwwC1 TYR 89 HE2 0.07 -0.05 -0.05 -0.04 6.85 6.78 3dwwC1 SER 90 H -0.16 0.30 -0.98 -0.55 8.46 7.08 3dwwC1 SER 90 HA -0.44 -0.02 0.44 -0.75 4.49 3.71 3dwwC1 SER 90 HB2 -1.68 -0.21 0.01 -0.04 3.95 2.03 3dwwC1 SER 90 HB3 -0.39 0.53 0.24 -0.04 3.93 4.26 3dwwC1 PHE 91 H -0.51 0.40 0.01 -0.55 8.34 7.68 3dwwC1 PHE 91 HA -0.20 -0.06 0.59 -0.75 4.62 4.19 3dwwC1 PHE 91 HB2 -0.09 0.08 0.23 -0.04 3.15 3.32 3dwwC1 PHE 91 HB3 -0.12 -0.04 0.10 -0.04 3.06 2.96 3dwwC1 PHE 91 HD2 -0.13 0.03 0.03 -0.04 7.28 7.17 3dwwC1 PHE 91 HE2 -0.02 -0.04 -0.01 -0.04 7.38 7.28 3dwwC1 PHE 91 HZ -0.05 -0.03 -0.01 -0.04 7.32 7.19 3dwwC1 LEU 92 H -0.12 -0.05 0.20 -0.55 8.37 7.85 3dwwC1 LEU 92 HA -0.18 0.03 0.54 -0.75 4.35 3.98 3dwwC1 LEU 92 HB2 -0.10 0.23 -0.90 -0.04 1.64 0.82 3dwwC1 LEU 92 HB3 -0.22 0.22 -0.65 -0.04 1.64 0.94 3dwwC1 LEU 92 HG -0.71 0.03 -0.19 -0.04 1.64 0.74 3dwwC1 LEU 92 HD13 -0.09 -0.01 0.06 -0.04 0.93 0.85 3dwwC1 LEU 92 HD23 0.12 0.02 -0.11 -0.04 0.89 0.87 3dwwC1 GLY 93 H -0.17 0.16 0.16 -0.55 8.43 8.03 3dwwC1 GLY 93 HA2 -0.06 -0.07 0.48 -0.51 4.01 3.85 3dwwC1 GLY 93 HA3 -0.10 0.13 0.82 -0.51 4.01 4.36 3dwwC1 PRO 94 HA 0.05 0.19 0.67 -0.51 4.44 4.84 3dwwC1 PRO 94 HB2 -0.07 -0.17 0.19 -0.04 2.28 2.19 3dwwC1 PRO 94 HB3 -0.46 0.23 0.10 -0.04 2.02 1.84 3dwwC1 PRO 94 HG2 0.14 -0.08 0.04 -0.04 2.03 2.08 3dwwC1 PRO 94 HG3 -0.15 0.23 0.18 -0.04 2.03 2.25 3dwwC1 PRO 94 HD2 0.01 -0.01 0.16 -0.04 3.68 3.79 3dwwC1 PRO 94 HD3 -0.10 -0.00 0.35 -0.04 3.65 3.85 3dwwC1 ASN 95 H 0.09 0.20 0.19 -0.55 8.53 8.46 3dwwC1 ASN 95 HA 0.10 0.23 0.76 -0.75 4.76 5.10 3dwwC1 ASN 95 HB2 0.15 -0.05 0.04 -0.04 2.88 2.98 3dwwC1 ASN 95 HB3 0.17 -0.08 0.01 -0.04 2.79 2.85 3dwwC1 ASN 95 HD21 0.10 0.07 -0.08 -0.04 7.03 7.08 3dwwC1 ASN 95 HD22 0.12 -0.06 -0.06 -0.04 7.74 7.70 3dwwC1 PRO 96 HA 0.17 0.13 0.31 -0.51 4.44 4.53 3dwwC1 PRO 96 HB2 0.02 -0.09 0.16 -0.04 2.28 2.33 3dwwC1 PRO 96 HB3 0.35 0.10 0.09 -0.04 2.02 2.52 3dwwC1 PRO 96 HG2 0.03 0.05 0.11 -0.04 2.03 2.18 3dwwC1 PRO 96 HG3 0.09 0.17 0.07 -0.04 2.03 2.32 3dwwC1 PRO 96 HD2 0.14 0.08 0.18 -0.04 3.68 4.04 3dwwC1 PRO 96 HD3 0.10 0.22 0.21 -0.04 3.65 4.13 3dwwC1 PHE 97 H 0.08 0.19 0.07 -0.55 8.34 8.12 3dwwC1 PHE 97 HA 0.09 0.08 0.38 -0.75 4.62 4.41 3dwwC1 PHE 97 HB2 0.06 -0.07 0.08 -0.04 3.15 3.18 3dwwC1 PHE 97 HB3 0.04 0.07 -0.05 -0.04 3.06 3.07 3dwwC1 PHE 97 HD2 -0.01 -0.00 0.04 -0.04 7.28 7.27 3dwwC1 PHE 97 HE2 -0.05 0.02 0.02 -0.04 7.38 7.33 3dwwC1 PHE 97 HZ -0.05 0.02 0.02 -0.04 7.32 7.26 3dwwC1 VAL 98 H 0.29 0.08 -0.36 -0.55 8.24 7.71 3dwwC1 VAL 98 HA 0.07 0.03 0.41 -0.75 4.13 3.88 3dwwC1 VAL 98 HB 0.19 0.06 0.08 -0.04 2.12 2.41 3dwwC1 VAL 98 HG13 0.26 0.02 -0.04 -0.04 0.97 1.17 3dwwC1 VAL 98 HG23 0.11 0.01 0.04 -0.04 0.95 1.06 3dwwC1 ALA 99 H 0.18 0.55 0.15 -0.55 8.40 8.73 3dwwC1 ALA 99 HA 0.23 -0.01 0.51 -0.75 4.34 4.32 3dwwC1 ALA 99 HB3 -0.03 0.01 0.11 -0.04 1.41 1.46 3dwwC1 TRP 100 H 0.35 0.52 -0.44 -0.55 7.97 7.86 3dwwC1 TRP 100 HA 0.10 0.08 0.82 -0.75 4.62 4.87 3dwwC1 TRP 100 HB2 0.03 0.12 0.12 -0.04 3.23 3.46 3dwwC1 TRP 100 HB3 0.03 -0.07 -0.03 -0.04 3.23 3.12 3dwwC1 TRP 100 HD1 -0.10 -0.30 -0.75 -0.04 7.22 6.03 3dwwC1 TRP 100 HE1 -0.14 -0.03 -0.12 -0.04 10.20 9.88 3dwwC1 TRP 100 HE3 0.01 -0.03 0.04 -0.04 7.59 7.57 3dwwC1 TRP 100 HZ2 -0.09 -0.01 -0.12 -0.04 7.44 7.18 3dwwC1 TRP 100 HZ3 -0.02 -0.02 0.00 -0.04 7.13 7.05 3dwwC1 TRP 100 HH2 -0.06 -0.01 -0.01 -0.04 7.19 7.07 3dwwC1 MET 101 H 0.23 0.61 0.18 -0.55 8.47 8.94 3dwwC1 MET 101 HA 0.17 0.00 0.56 -0.75 4.52 4.50 3dwwC1 MET 101 HB2 -0.07 0.18 0.30 -0.04 2.15 2.52 3dwwC1 MET 101 HB3 -0.06 -0.04 0.03 -0.04 2.03 1.92 3dwwC1 MET 101 HG2 0.09 -0.04 0.06 -0.04 2.63 2.70 3dwwC1 MET 101 HG3 0.13 0.05 0.02 -0.04 2.56 2.71 3dwwC1 MET 101 HE3 0.01 -0.00 -0.00 -0.04 2.10 2.06 3dwwC1 HIS 102 H -0.00 0.54 0.10 -0.55 8.41 8.51 3dwwC1 HIS 102 HA 0.20 -0.00 0.37 -0.75 4.63 4.44 3dwwC1 HIS 102 HB2 -0.17 0.03 0.12 -0.04 3.26 3.20 3dwwC1 HIS 102 HB3 -0.31 0.03 -0.01 -0.04 3.20 2.87 3dwwC1 HIS 102 HD2 0.16 -0.04 0.01 -0.04 6.97 7.05 3dwwC1 HIS 102 HE1 0.03 0.07 -0.14 -0.04 7.75 7.66 3dwwC1 PHE 103 H 0.26 0.27 -0.37 -0.55 8.34 7.94 3dwwC1 PHE 103 HA 0.68 0.04 0.44 -0.75 4.62 5.03 3dwwC1 PHE 103 HB2 -0.11 0.10 0.16 -0.04 3.15 3.26 3dwwC1 PHE 103 HB3 0.10 -0.06 0.02 -0.04 3.06 3.08 3dwwC1 PHE 103 HD2 -0.11 0.92 0.23 -0.04 7.28 8.29 3dwwC1 PHE 103 HE2 -0.52 -0.06 -0.01 -0.04 7.38 6.75 3dwwC1 PHE 103 HZ -0.35 0.04 -0.02 -0.04 7.32 6.94 3dwwC1 LEU 104 H 0.32 0.48 -0.16 -0.55 8.37 8.45 3dwwC1 LEU 104 HA 0.20 0.00 0.47 -0.75 4.35 4.27 3dwwC1 LEU 104 HB2 0.25 0.24 0.27 -0.04 1.64 2.36 3dwwC1 LEU 104 HB3 0.17 -0.05 0.00 -0.04 1.64 1.72 3dwwC1 LEU 104 HG 0.35 0.02 0.08 -0.04 1.64 2.05 3dwwC1 LEU 104 HD13 0.21 -0.01 0.01 -0.04 0.93 1.10 3dwwC1 LEU 104 HD23 0.17 -0.02 0.02 -0.04 0.89 1.02 3dwwC1 VAL 105 H 0.21 0.56 0.09 -0.55 8.24 8.55 3dwwC1 VAL 105 HA 0.10 -0.02 0.35 -0.75 4.13 3.80 3dwwC1 VAL 105 HB 0.18 0.11 0.13 -0.04 2.12 2.50 3dwwC1 VAL 105 HG13 0.02 0.00 -0.10 -0.04 0.97 0.85 3dwwC1 VAL 105 HG23 0.09 -0.01 0.08 -0.04 0.95 1.06 3dwwC1 PHE 106 H 0.41 0.36 -0.14 -0.55 8.34 8.42 3dwwC1 PHE 106 HA -0.01 0.08 0.55 -0.75 4.62 4.49 3dwwC1 PHE 106 HB2 0.11 0.31 0.16 -0.04 3.15 3.69 3dwwC1 PHE 106 HB3 -0.41 -0.03 -0.04 -0.04 3.06 2.54 3dwwC1 PHE 106 HD2 -0.00 0.06 0.07 -0.04 7.28 7.36 3dwwC1 PHE 106 HE2 0.01 0.00 -0.17 -0.04 7.38 7.17 3dwwC1 PHE 106 HZ 0.01 -0.06 -0.17 -0.04 7.32 7.06 3dwwC1 LEU 107 H 0.11 0.45 -0.11 -0.55 8.37 8.27 3dwwC1 LEU 107 HA -0.04 0.02 0.43 -0.75 4.35 4.00 3dwwC1 LEU 107 HB2 0.06 0.11 0.21 -0.04 1.64 1.97 3dwwC1 LEU 107 HB3 0.01 -0.07 0.03 -0.04 1.64 1.57 3dwwC1 LEU 107 HG -0.05 0.35 0.19 -0.04 1.64 2.10 3dwwC1 LEU 107 HD13 0.09 -0.03 -0.01 -0.04 0.93 0.94 3dwwC1 LEU 107 HD23 -0.18 -0.03 -0.04 -0.04 0.89 0.61 3dwwC1 VAL 108 H 0.07 0.63 0.05 -0.55 8.24 8.44 3dwwC1 VAL 108 HA 0.04 -0.01 0.47 -0.75 4.13 3.88 3dwwC1 VAL 108 HB 0.06 0.09 0.06 -0.04 2.12 2.29 3dwwC1 VAL 108 HG13 0.04 -0.01 0.02 -0.04 0.97 0.98 3dwwC1 VAL 108 HG23 0.07 0.01 0.04 -0.04 0.95 1.02 3dwwC1 GLY 109 H 0.03 0.35 -0.49 -0.55 8.43 7.77 3dwwC1 GLY 109 HA2 0.02 -0.02 0.67 -0.51 4.01 4.17 3dwwC1 GLY 109 HA3 -0.03 0.24 0.26 -0.51 4.01 3.98 3dwwC1 ARG 110 H 0.00 0.67 0.13 -0.55 8.46 8.70 3dwwC1 ARG 110 HA 0.05 0.06 0.72 -0.75 4.34 4.42 3dwwC1 ARG 110 HB2 -0.04 0.01 0.12 -0.04 1.90 1.95 3dwwC1 ARG 110 HB3 -0.01 0.06 0.17 -0.04 1.80 1.98 3dwwC1 ARG 110 HG2 -0.02 0.00 -0.01 -0.04 1.67 1.60 3dwwC1 ARG 110 HG3 0.03 -0.05 -0.23 -0.04 1.67 1.39 3dwwC1 ARG 110 HD2 0.09 0.01 0.01 -0.04 3.22 3.29 3dwwC1 ARG 110 HD3 0.04 -0.11 0.14 -0.04 3.22 3.25 3dwwC1 VAL 111 H 0.03 0.75 0.02 -0.55 8.24 8.50 3dwwC1 VAL 111 HA 0.04 0.04 0.54 -0.75 4.13 4.00 3dwwC1 VAL 111 HB 0.03 0.03 0.13 -0.04 2.12 2.27 3dwwC1 VAL 111 HG13 0.03 -0.01 -0.12 -0.04 0.97 0.83 3dwwC1 VAL 111 HG23 0.02 0.04 0.03 -0.04 0.95 0.99 3dwwC1 ALA 112 H 0.05 0.32 -0.21 -0.55 8.40 8.01 3dwwC1 ALA 112 HA 0.04 0.04 0.49 -0.75 4.34 4.15 3dwwC1 ALA 112 HB3 0.04 0.03 0.10 -0.04 1.41 1.54 3dwwC1 HIS 113 H 0.15 0.15 -0.72 -0.55 8.41 7.45 3dwwC1 HIS 113 HA 0.06 0.00 0.45 -0.75 4.63 4.39 3dwwC1 HIS 113 HB2 0.07 -0.07 -0.05 -0.04 3.26 3.17 3dwwC1 HIS 113 HB3 0.04 0.08 0.21 -0.04 3.20 3.49 3dwwC1 HIS 113 HD2 0.05 0.03 -0.13 -0.04 6.97 6.88 3dwwC1 HIS 113 HE1 0.04 -0.03 -0.05 -0.04 7.75 7.67 3dwwC1 THR 114 H 0.21 0.80 0.12 -0.55 8.28 8.87 3dwwC1 THR 114 HA 0.06 0.04 0.43 -0.75 4.39 4.17 3dwwC1 THR 114 HB 0.05 -0.04 0.14 -0.04 4.32 4.43 3dwwC1 THR 114 HG23 0.03 0.00 0.02 -0.04 1.22 1.24 3dwwC1 VAL 115 H 0.03 0.48 -0.14 -0.55 8.24 8.07 3dwwC1 VAL 115 HA 0.02 -0.01 0.27 -0.75 4.13 3.66 3dwwC1 VAL 115 HB 0.02 0.12 0.08 -0.04 2.12 2.30 3dwwC1 VAL 115 HG13 0.01 -0.02 -0.14 -0.04 0.97 0.78 3dwwC1 VAL 115 HG23 0.02 -0.02 0.04 -0.04 0.95 0.95 3dwwC1 ALA 116 H -0.00 0.38 -0.36 -0.55 8.40 7.87 3dwwC1 ALA 116 HA -0.01 -0.07 0.34 -0.75 4.34 3.84 3dwwC1 ALA 116 HB3 -0.05 0.02 0.09 -0.04 1.41 1.43 3dwwC1 TYR 117 H -0.03 0.35 -0.07 -0.55 8.29 8.00 3dwwC1 TYR 117 HA -0.08 0.17 0.40 -0.75 4.56 4.29 3dwwC1 TYR 117 HB2 -0.28 0.03 0.15 -0.04 3.06 2.92 3dwwC1 TYR 117 HB3 -0.11 0.06 0.02 -0.04 2.98 2.91 3dwwC1 TYR 117 HD2 -0.13 0.06 -0.05 -0.04 7.15 6.99 3dwwC1 TYR 117 HE2 -0.04 -0.00 -0.05 -0.04 6.85 6.72 3dwwC1 LEU 118 H 0.07 0.64 -0.24 -0.55 8.37 8.29 3dwwC1 LEU 118 HA 0.05 -0.11 0.22 -0.75 4.35 3.76 3dwwC1 LEU 118 HB2 0.03 0.05 0.12 -0.04 1.64 1.80 3dwwC1 LEU 118 HB3 0.03 -0.08 -0.12 -0.04 1.64 1.43 3dwwC1 LEU 118 HG 0.01 0.06 -0.23 -0.04 1.64 1.44 3dwwC1 LEU 118 HD13 0.01 -0.05 -0.21 -0.04 0.93 0.64 3dwwC1 LEU 118 HD23 0.02 -0.04 0.02 -0.04 0.89 0.85 3dwwC1 GLY 119 H 0.03 0.47 -0.44 -0.55 8.43 7.96 3dwwC1 GLY 119 HA2 0.02 -0.06 0.34 -0.51 4.01 3.80 3dwwC1 GLY 119 HA3 0.02 -0.11 0.35 -0.51 4.01 3.76 3dwwC1 LYS 120 H 0.00 0.10 0.11 -0.55 8.42 8.07 3dwwC1 LYS 120 HA 0.00 -0.06 0.53 -0.75 4.32 4.04 3dwwC1 LYS 120 HB2 -0.03 0.05 0.17 -0.04 1.87 2.02 3dwwC1 LYS 120 HB3 -0.02 -0.09 0.08 -0.04 1.79 1.72 3dwwC1 LYS 120 HG2 -0.00 0.00 0.06 -0.04 1.46 1.48 3dwwC1 LYS 120 HG3 -0.01 0.03 0.10 -0.04 1.46 1.54 3dwwC1 LYS 120 HD2 -0.02 -0.00 0.03 -0.04 1.69 1.66 3dwwC1 LYS 120 HD3 -0.02 -0.03 0.03 -0.04 1.68 1.62 3dwwC1 LYS 120 HE2 -0.01 0.00 0.02 -0.04 2.99 2.96 3dwwC1 LYS 120 HE3 -0.01 0.01 0.02 -0.04 2.99 2.97 3dwwC1 LEU 121 H 0.02 0.03 0.27 -0.55 8.37 8.15 3dwwC1 LEU 121 HA 0.07 0.21 0.23 -0.75 4.35 4.11 3dwwC1 LEU 121 HB2 0.02 -0.12 0.06 -0.04 1.64 1.56 3dwwC1 LEU 121 HB3 0.05 -0.01 0.07 -0.04 1.64 1.71 3dwwC1 LEU 121 HG 0.02 -0.07 0.16 -0.04 1.64 1.71 3dwwC1 LEU 121 HD13 0.03 -0.03 0.01 -0.04 0.93 0.90 3dwwC1 LEU 121 HD23 0.04 0.08 0.12 -0.04 0.89 1.10 3dwwC1 ARG 122 H -0.02 -0.15 -0.66 -0.55 8.46 7.08 3dwwC1 ARG 122 HA -0.04 -0.01 0.32 -0.75 4.34 3.85 3dwwC1 ARG 122 HB2 -0.07 0.03 0.00 -0.04 1.90 1.82 3dwwC1 ARG 122 HB3 -0.10 -0.11 0.05 -0.04 1.80 1.59 3dwwC1 ARG 122 HG2 -0.03 -0.01 0.05 -0.04 1.67 1.64 3dwwC1 ARG 122 HG3 -0.02 -0.01 -0.00 -0.04 1.67 1.59 3dwwC1 ARG 122 HD2 -0.03 0.00 -0.00 -0.04 3.22 3.15 3dwwC1 ARG 122 HD3 -0.05 -0.02 0.00 -0.04 3.22 3.12 3dwwC1 ALA 123 H -0.18 0.05 0.20 -0.55 8.40 7.93 3dwwC1 ALA 123 HA -1.71 0.26 0.76 -0.75 4.34 2.90 3dwwC1 ALA 123 HB3 -0.13 0.01 0.09 -0.04 1.41 1.35 3dwwC1 PRO 124 HA -0.13 0.05 0.32 -0.51 4.44 4.17 3dwwC1 PRO 124 HB2 -0.07 0.07 -0.06 -0.04 2.28 2.17 3dwwC1 PRO 124 HB3 -0.07 0.05 0.11 -0.04 2.02 2.07 3dwwC1 PRO 124 HG2 -0.10 0.06 -0.01 -0.04 2.03 1.93 3dwwC1 PRO 124 HG3 -0.07 0.08 0.06 -0.04 2.03 2.06 3dwwC1 PRO 124 HD2 -0.16 -0.23 0.27 -0.04 3.68 3.52 3dwwC1 PRO 124 HD3 -0.11 0.17 0.20 -0.04 3.65 3.87 3dwwC1 ILE 125 H -0.21 0.17 -0.66 -0.55 8.25 6.99 3dwwC1 ILE 125 HA -0.08 0.04 0.52 -0.75 4.18 3.91 3dwwC1 ILE 125 HB -0.09 -0.06 -0.02 -0.04 1.89 1.68 3dwwC1 ILE 125 HG12 -0.06 -0.01 -0.04 -0.04 1.49 1.34 3dwwC1 ILE 125 HG13 -0.04 -0.06 0.13 -0.04 1.21 1.19 3dwwC1 ILE 125 HG23 -0.16 0.04 -0.33 -0.04 0.93 0.43 3dwwC1 ILE 125 HD13 -0.03 0.01 0.02 -0.04 0.88 0.83 3dwwC1 ARG 126 H -0.33 1.05 -0.04 -0.55 8.46 8.58 3dwwC1 ARG 126 HA -0.13 0.10 0.69 -0.75 4.34 4.25 3dwwC1 ARG 126 HB2 -0.29 -0.03 0.10 -0.04 1.90 1.64 3dwwC1 ARG 126 HB3 -0.40 0.08 0.17 -0.04 1.80 1.61 3dwwC1 ARG 126 HG2 0.06 -0.02 -0.01 -0.04 1.67 1.65 3dwwC1 ARG 126 HG3 -0.22 0.02 -0.09 -0.04 1.67 1.34 3dwwC1 ARG 126 HD2 -0.37 -0.04 -0.75 -0.04 3.22 2.02 3dwwC1 ARG 126 HD3 0.25 -0.04 -0.16 -0.04 3.22 3.22 3dwwC1 SER 127 H -0.09 0.33 -0.25 -0.55 8.46 7.91 3dwwC1 SER 127 HA -0.13 0.02 0.26 -0.75 4.49 3.88 3dwwC1 SER 127 HB2 0.08 -0.03 0.04 -0.04 3.95 4.00 3dwwC1 SER 127 HB3 -0.04 -0.04 0.10 -0.04 3.93 3.91 3dwwC1 VAL 128 H 0.07 0.19 -0.55 -0.55 8.24 7.41 3dwwC1 VAL 128 HA 0.10 0.06 0.38 -0.75 4.13 3.91 3dwwC1 VAL 128 HB 0.04 0.13 0.12 -0.04 2.12 2.37 3dwwC1 VAL 128 HG13 0.04 -0.00 -0.05 -0.04 0.97 0.91 3dwwC1 VAL 128 HG23 0.03 0.00 0.00 -0.04 0.95 0.94 3dwwC1 THR 129 H 0.14 0.24 0.04 -0.55 8.28 8.15 3dwwC1 THR 129 HA 0.05 0.02 0.24 -0.75 4.39 3.94 3dwwC1 THR 129 HB 0.07 0.21 0.21 -0.04 4.32 4.77 3dwwC1 THR 129 HG23 0.05 -0.02 0.01 -0.04 1.22 1.22 3dwwC1 TYR 130 H 0.45 0.35 -0.33 -0.55 8.29 8.21 3dwwC1 TYR 130 HA -0.18 0.10 0.52 -0.75 4.56 4.25 3dwwC1 TYR 130 HB2 -0.22 -0.01 0.06 -0.04 3.06 2.85 3dwwC1 TYR 130 HB3 0.22 0.18 0.06 -0.04 2.98 3.40 3dwwC1 TYR 130 HD2 0.02 0.07 -0.13 -0.04 7.15 7.07 3dwwC1 TYR 130 HE2 0.02 0.05 0.04 -0.04 6.85 6.91 3dwwC1 THR 131 H -0.30 0.43 -0.07 -0.55 8.28 7.79 3dwwC1 THR 131 HA -0.49 0.06 0.73 -0.75 4.39 3.93 3dwwC1 THR 131 HB -0.16 0.16 0.17 -0.04 4.32 4.44 3dwwC1 THR 131 HG23 -0.15 -0.01 -0.03 -0.04 1.22 0.99 3dwwC1 LEU 132 H -0.09 0.25 -0.10 -0.55 8.37 7.89 3dwwC1 LEU 132 HA -0.10 0.03 0.55 -0.75 4.35 4.08 3dwwC1 LEU 132 HB2 -0.02 0.12 0.16 -0.04 1.64 1.85 3dwwC1 LEU 132 HB3 -0.04 -0.01 0.15 -0.04 1.64 1.70 3dwwC1 LEU 132 HG -0.03 0.03 0.03 -0.04 1.64 1.63 3dwwC1 LEU 132 HD13 0.01 -0.02 -0.03 -0.04 0.93 0.85 3dwwC1 LEU 132 HD23 -0.02 -0.01 -0.01 -0.04 0.89 0.81 3dwwC1 ALA 133 H -0.18 -0.06 -0.81 -0.55 8.40 6.81 3dwwC1 ALA 133 HA -0.42 0.13 0.86 -0.75 4.34 4.16 3dwwC1 ALA 133 HB3 -0.20 0.03 0.05 -0.04 1.41 1.25 3dwwC1 GLN 134 H -0.26 0.49 0.06 -0.55 8.47 8.21 3dwwC1 GLN 134 HA -0.16 0.03 0.44 -0.75 4.36 3.92 3dwwC1 GLN 134 HB2 -0.28 -0.02 0.27 -0.04 2.15 2.08 3dwwC1 GLN 134 HB3 -0.14 -0.06 0.08 -0.04 2.02 1.86 3dwwC1 GLN 134 HG2 -0.07 -0.05 0.07 -0.04 2.40 2.31 3dwwC1 GLN 134 HG3 -0.20 0.42 0.19 -0.04 2.39 2.75 3dwwC1 GLN 134 HE21 0.30 -0.03 -0.03 -0.04 6.97 7.17 3dwwC1 GLN 134 HE22 0.19 0.01 -0.02 -0.04 7.69 7.83 3dwwC1 LEU 135 H -0.19 0.50 -0.19 -0.55 8.37 7.94 3dwwC1 LEU 135 HA -0.07 0.06 0.61 -0.75 4.35 4.20 3dwwC1 LEU 135 HB2 -0.10 0.19 0.10 -0.04 1.64 1.79 3dwwC1 LEU 135 HB3 -0.04 -0.05 -0.09 -0.04 1.64 1.41 3dwwC1 LEU 135 HG -0.09 -0.00 0.00 -0.04 1.64 1.51 3dwwC1 LEU 135 HD13 -0.06 -0.00 -0.06 -0.04 0.93 0.77 3dwwC1 LEU 135 HD23 -0.03 -0.02 0.01 -0.04 0.89 0.81 3dwwC1 PRO 136 HA 0.15 -0.01 0.64 -0.51 4.44 4.71 3dwwC1 PRO 136 HB2 -1.15 0.10 -0.02 -0.04 2.28 1.17 3dwwC1 PRO 136 HB3 0.22 -0.01 0.08 -0.04 2.02 2.26 3dwwC1 PRO 136 HG2 -0.76 0.21 0.01 -0.04 2.03 1.45 3dwwC1 PRO 136 HG3 -0.20 0.05 -0.04 -0.04 2.03 1.80 3dwwC1 PRO 136 HD2 -0.23 -0.07 -0.38 -0.04 3.68 2.96 3dwwC1 PRO 136 HD3 -0.10 0.09 -0.07 -0.04 3.65 3.54 3dwwC1 CYS 137 H -0.24 0.44 -0.30 -0.55 8.50 7.86 3dwwC1 CYS 137 HA 0.29 0.00 0.43 -0.75 4.58 4.55 3dwwC1 CYS 137 HB2 -0.04 0.45 0.20 -0.04 2.97 3.54 3dwwC1 CYS 137 HB3 0.04 -0.05 -0.01 -0.04 2.97 2.91 3dwwC1 ALA 138 H -0.01 0.28 -0.53 -0.55 8.40 7.60 3dwwC1 ALA 138 HA 0.02 0.05 0.39 -0.75 4.34 4.05 3dwwC1 ALA 138 HB3 0.00 0.05 0.14 -0.04 1.41 1.56 3dwwC1 SER 139 H 0.05 0.37 -0.02 -0.55 8.46 8.32 3dwwC1 SER 139 HA 0.11 0.11 0.73 -0.75 4.49 4.68 3dwwC1 SER 139 HB2 0.23 -0.04 0.07 -0.04 3.95 4.17 3dwwC1 SER 139 HB3 0.12 0.03 0.06 -0.04 3.93 4.09 3dwwC1 MET 140 H -0.15 0.77 0.02 -0.55 8.47 8.57 3dwwC1 MET 140 HA -0.72 0.02 0.56 -0.75 4.52 3.63 3dwwC1 MET 140 HB2 -0.17 0.10 0.05 -0.04 2.15 2.09 3dwwC1 MET 140 HB3 -0.45 -0.00 -0.11 -0.04 2.03 1.43 3dwwC1 MET 140 HG2 -1.67 -0.10 0.01 -0.04 2.63 0.82 3dwwC1 MET 140 HG3 -0.22 0.16 -0.01 -0.04 2.56 2.45 3dwwC1 MET 140 HE3 -0.83 0.01 -0.05 -0.04 2.10 1.19 3dwwC1 ALA 141 H -0.06 0.37 -0.30 -0.55 8.40 7.86 3dwwC1 ALA 141 HA -0.05 0.05 0.37 -0.75 4.34 3.95 3dwwC1 ALA 141 HB3 -0.00 0.04 0.11 -0.04 1.41 1.52 3dwwC1 LEU 142 H 0.06 0.18 -0.42 -0.55 8.37 7.64 3dwwC1 LEU 142 HA -0.00 0.10 0.73 -0.75 4.35 4.42 3dwwC1 LEU 142 HB2 0.26 0.08 0.16 -0.04 1.64 2.10 3dwwC1 LEU 142 HB3 0.81 -0.05 -0.02 -0.04 1.64 2.34 3dwwC1 LEU 142 HG 0.13 0.01 0.00 -0.04 1.64 1.75 3dwwC1 LEU 142 HD13 0.20 0.04 0.05 -0.04 0.93 1.19 3dwwC1 LEU 142 HD23 0.41 -0.01 0.02 -0.04 0.89 1.27 3dwwC1 GLN 143 H 0.14 0.47 -0.11 -0.55 8.47 8.43 3dwwC1 GLN 143 HA 0.34 -0.06 0.37 -0.75 4.36 4.25 3dwwC1 GLN 143 HB2 0.06 0.15 0.23 -0.04 2.15 2.55 3dwwC1 GLN 143 HB3 0.10 -0.00 -0.03 -0.04 2.02 2.05 3dwwC1 GLN 143 HG2 0.22 -0.06 0.08 -0.04 2.40 2.60 3dwwC1 GLN 143 HG3 0.22 0.04 0.09 -0.04 2.39 2.70 3dwwC1 GLN 143 HE21 0.05 -0.08 0.02 -0.04 6.97 6.92 3dwwC1 GLN 143 HE22 0.11 0.00 0.02 -0.04 7.69 7.78 3dwwC1 ILE 144 H -0.12 0.43 -0.39 -0.55 8.25 7.63 3dwwC1 ILE 144 HA 0.15 0.06 0.56 -0.75 4.18 4.20 3dwwC1 ILE 144 HB -0.03 0.07 0.09 -0.04 1.89 1.98 3dwwC1 ILE 144 HG12 -0.12 0.08 0.06 -0.04 1.49 1.46 3dwwC1 ILE 144 HG13 -0.37 0.13 0.06 -0.04 1.21 0.98 3dwwC1 ILE 144 HG23 0.07 -0.02 -0.09 -0.04 0.93 0.85 3dwwC1 ILE 144 HD13 -0.05 -0.06 0.05 -0.04 0.88 0.78 3dwwC1 LEU 145 H -0.08 0.29 -0.09 -0.55 8.37 7.94 3dwwC1 LEU 145 HA -0.09 0.02 0.09 -0.75 4.35 3.61 3dwwC1 LEU 145 HB2 -0.70 0.01 0.06 -0.04 1.64 0.97 3dwwC1 LEU 145 HB3 -0.33 -0.03 0.04 -0.04 1.64 1.27 3dwwC1 LEU 145 HG -0.14 0.25 0.27 -0.04 1.64 1.97 3dwwC1 LEU 145 HD13 -0.25 -0.03 0.05 -0.04 0.93 0.66 3dwwC1 LEU 145 HD23 -0.09 -0.02 0.03 -0.04 0.89 0.77 3dwwC1 TRP 146 H -0.01 0.59 -0.17 -0.55 7.97 7.84 3dwwC1 TRP 146 HA 0.01 0.04 0.38 -0.75 4.62 4.30 3dwwC1 TRP 146 HB2 0.04 -0.02 0.08 -0.04 3.23 3.29 3dwwC1 TRP 146 HB3 0.02 -0.02 -0.01 -0.04 3.23 3.18 3dwwC1 TRP 146 HD1 0.03 -0.07 -0.66 -0.04 7.22 6.48 3dwwC1 TRP 146 HE1 0.01 -0.04 -0.02 -0.04 10.20 10.12 3dwwC1 TRP 146 HE3 0.01 0.01 -0.00 -0.04 7.59 7.57 3dwwC1 TRP 146 HZ2 0.01 -0.01 -0.01 -0.04 7.44 7.39 3dwwC1 TRP 146 HZ3 0.01 -0.00 -0.02 -0.04 7.13 7.08 3dwwC1 TRP 146 HH2 0.01 -0.01 -0.02 -0.04 7.19 7.13 3dwwC1 GLU 147 H 0.30 0.30 0.02 -0.55 8.60 8.68 3dwwC1 GLU 147 HA 0.03 -0.02 0.51 -0.75 4.29 4.05 3dwwC1 GLU 147 HB2 0.31 0.20 0.27 -0.04 2.09 2.82 3dwwC1 GLU 147 HB3 0.39 0.10 0.04 -0.04 1.99 2.49 3dwwC1 GLU 147 HG2 0.23 0.06 0.09 -0.04 2.34 2.68 3dwwC1 GLU 147 HG3 0.18 -0.13 0.09 -0.04 2.34 2.44 3dwwC1 ALA 148 H 0.15 0.84 -0.18 -0.55 8.40 8.65 3dwwC1 ALA 148 HA 0.39 0.04 0.30 -0.75 4.34 4.32 3dwwC1 ALA 148 HB3 0.12 -0.03 -0.06 -0.04 1.41 1.39 3dwwC1 ALA 149 H 0.00 0.39 -0.64 -0.55 8.40 7.61 3dwwC1 ALA 149 HA -0.01 0.07 0.83 -0.75 4.34 4.48 3dwwC1 ALA 149 HB3 -0.00 0.02 0.14 -0.04 1.41 1.53 3dwwC1 ARG 150 H -0.17 0.52 -0.06 -0.55 8.46 8.19 3dwwC1 ARG 150 HA -0.05 0.06 0.77 -0.75 4.34 4.36 3dwwC1 ARG 150 HB2 -0.05 -0.00 0.14 -0.04 1.90 1.95 3dwwC1 ARG 150 HB3 -0.27 0.11 0.18 -0.04 1.80 1.78 3dwwC1 ARG 150 HG2 -0.03 -0.02 0.21 -0.04 1.67 1.79 3dwwC1 ARG 150 HG3 -0.01 -0.04 0.10 -0.04 1.67 1.68 3dwwC1 ARG 150 HD2 0.01 -0.06 0.03 -0.04 3.22 3.17 3dwwC1 ARG 150 HD3 -0.02 0.03 0.05 -0.04 3.22 3.25 3dwwC1 HIS 151 H -0.19 0.20 -0.37 -0.55 8.41 7.50 3dwwC1 HIS 151 HA 0.03 0.17 0.87 -0.75 4.63 4.94 3dwwC1 HIS 151 HB2 0.03 0.02 0.06 -0.04 3.26 3.32 3dwwC1 HIS 151 HB3 0.03 -0.03 0.19 -0.04 3.20 3.35 3dwwC1 HIS 151 HD2 0.04 -0.07 -0.02 -0.04 6.97 6.88 3dwwC1 HIS 151 HE1 0.08 -0.14 -0.22 -0.04 7.75 7.43 3dwwC1 LEU 152 H 0.02 0.17 -0.58 -0.55 8.37 7.43 3dwwC1 LEU 152 HA 0.04 0.16 0.57 -0.75 4.35 4.38 3dwwC1 LEU 152 HB2 0.02 0.06 0.04 -0.04 1.64 1.72 3dwwC1 LEU 152 HB3 0.03 -0.05 0.04 -0.04 1.64 1.62 3dwwC1 LEU 152 HG 0.04 0.16 -0.11 -0.04 1.64 1.69 3dwwC1 LEU 152 HD13 0.02 -0.03 0.01 -0.04 0.93 0.89 3dwwC1 LEU 152 HD23 0.08 0.01 -0.34 -0.04 0.89 0.60