============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 22 rings ring int. center anis. iso. TYR 1 0.840 23.511 3.027 -37.754 -99.200 -91.000 TYR 33 0.840 37.038 -0.422 -39.034 -99.200 -91.000 PHE 55 1.000 39.364 -2.975 -35.466 -99.200 -91.000 HIS 70 0.900 26.305 -4.318 -19.693 -99.200 -91.000 HIS 106 0.900 25.607 -22.594 -35.493 -99.200 -91.000 TYR 108 0.840 29.874 -17.679 -30.331 -99.200 -91.000 HIS 116 0.900 23.904 -10.642 -10.746 -99.200 -91.000 TYR 119 0.840 30.077 -8.701 -1.866 -99.200 -91.000 HIS 129 0.900 36.517 -6.235 -8.211 -99.200 -91.000 HIS 138 0.900 44.409 -21.725 -37.496 -99.200 -91.000 TRP 140 1.040 37.036 -25.890 -34.314 -99.200 -91.000 TRP6 140 1.020 37.661 -27.944 -35.294 -99.200 -91.000 HIS 162 0.900 28.009 -30.047 -25.365 -99.200 -91.000 TYR 166 0.840 38.302 -24.729 -14.706 -99.200 -91.000 PHE 169 1.000 44.015 -24.993 -20.532 -99.200 -91.000 TRP 190 1.040 42.424 -24.913 -35.495 -99.200 -91.000 TRP6 190 1.020 41.102 -23.612 -36.944 -99.200 -91.000 TYR 195 0.840 39.182 -28.545 -49.992 -99.200 -91.000 HIS 196 0.900 43.523 -28.824 -48.316 -99.200 -91.000 TYR 200 0.840 53.887 -31.252 -44.379 -99.200 -91.000 PHE 208 1.000 49.101 -21.698 -37.477 -99.200 -91.000 TYR 209 0.840 53.974 -26.647 -42.595 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2wleA1 TYR 6 HA -0.01 -0.07 0.24 -0.75 4.56 3.97 2wleA1 TYR 6 HB2 -0.01 -0.04 0.08 -0.04 3.06 3.05 2wleA1 TYR 6 HB3 -0.01 -0.06 0.06 -0.04 2.98 2.94 2wleA1 TYR 6 HD2 -0.01 -0.02 -0.20 -0.04 7.15 6.87 2wleA1 TYR 6 HE2 -0.01 -0.00 -0.05 -0.04 6.85 6.75 2wleA1 SER 7 H 0.20 0.49 0.20 -0.55 8.46 8.81 2wleA1 SER 7 HA 0.12 0.12 0.78 -0.75 4.49 4.76 2wleA1 SER 7 HB2 0.05 0.08 -0.05 -0.04 3.95 3.99 2wleA1 SER 7 HB3 0.06 -0.03 0.15 -0.04 3.93 4.06 2wleA1 GLU 8 H 0.15 0.25 0.10 -0.55 8.60 8.55 2wleA1 GLU 8 HA 0.01 0.26 1.04 -0.75 4.29 4.84 2wleA1 GLU 8 HB2 -0.11 -0.02 -0.13 -0.04 2.09 1.80 2wleA1 GLU 8 HB3 0.11 0.02 0.08 -0.04 1.99 2.16 2wleA1 GLU 8 HG2 -0.04 0.04 -0.12 -0.04 2.34 2.18 2wleA1 GLU 8 HG3 -0.10 -0.04 -0.15 -0.04 2.34 2.00 2wleA1 GLN 9 H 0.01 0.75 0.39 -0.55 8.47 9.07 2wleA1 GLN 9 HA 0.02 0.13 1.00 -0.75 4.36 4.76 2wleA1 GLN 9 HB2 0.02 0.05 -0.04 -0.04 2.15 2.14 2wleA1 GLN 9 HB3 0.01 0.03 0.12 -0.04 2.02 2.14 2wleA1 GLN 9 HG2 0.01 -0.07 -0.32 -0.04 2.40 1.99 2wleA1 GLN 9 HG3 0.01 -0.01 -0.03 -0.04 2.39 2.32 2wleA1 GLN 9 HE21 0.01 0.01 -0.03 -0.04 6.97 6.92 2wleA1 GLN 9 HE22 0.01 -0.03 -0.06 -0.04 7.69 7.56 2wleA1 GLY 10 H 0.01 0.24 0.23 -0.55 8.43 8.36 2wleA1 GLY 10 HA2 0.01 -0.01 0.31 -0.51 4.01 3.81 2wleA1 GLY 10 HA3 0.00 0.44 0.91 -0.51 4.01 4.85 2wleA1 ILE 11 H 0.00 0.15 0.12 -0.55 8.25 7.98 2wleA1 ILE 11 HA 0.01 0.20 0.97 -0.75 4.18 4.61 2wleA1 ILE 11 HB 0.01 -0.04 0.14 -0.04 1.89 1.96 2wleA1 ILE 11 HG12 0.01 -0.08 -0.11 -0.04 1.49 1.27 2wleA1 ILE 11 HG13 0.01 0.04 0.00 -0.04 1.21 1.22 2wleA1 ILE 11 HG23 0.01 0.01 -0.08 -0.04 0.93 0.83 2wleA1 ILE 11 HD13 0.01 0.04 -0.02 -0.04 0.88 0.87 2wleA1 ASN 12 H 0.01 0.24 0.21 -0.55 8.53 8.44 2wleA1 ASN 12 HA 0.00 0.13 0.34 -0.75 4.76 4.48 2wleA1 ASN 12 HB2 0.00 -0.02 -0.32 -0.04 2.88 2.50 2wleA1 ASN 12 HB3 0.00 0.02 0.22 -0.04 2.79 3.00 2wleA1 ASN 12 HD21 0.01 0.03 0.01 -0.04 7.03 7.04 2wleA1 ASN 12 HD22 0.01 -0.00 0.02 -0.04 7.74 7.72 2wleA1 ASN 13 H -0.01 0.12 -0.17 -0.55 8.53 7.92 2wleA1 ASN 13 HA -0.01 0.23 0.85 -0.75 4.76 5.07 2wleA1 ASN 13 HB2 -0.03 0.01 -0.08 -0.04 2.88 2.74 2wleA1 ASN 13 HB3 -0.05 0.04 -0.17 -0.04 2.79 2.57 2wleA1 ASN 13 HD21 -0.01 0.43 -0.26 -0.04 7.03 7.16 2wleA1 ASN 13 HD22 -0.01 -0.01 -0.38 -0.04 7.74 7.29 2wleA1 THR 14 H -0.01 0.71 0.28 -0.55 8.28 8.71 2wleA1 THR 14 HA -0.01 0.18 0.94 -0.75 4.39 4.75 2wleA1 THR 14 HB 0.02 -0.06 0.15 -0.04 4.32 4.38 2wleA1 THR 14 HG23 0.03 0.00 -0.14 -0.04 1.22 1.07 2wleA1 ILE 15 H -0.04 0.27 0.06 -0.55 8.25 7.99 2wleA1 ILE 15 HA -0.07 0.15 0.99 -0.75 4.18 4.51 2wleA1 ILE 15 HB -0.22 0.03 0.09 -0.04 1.89 1.74 2wleA1 ILE 15 HG12 -0.19 0.02 -0.40 -0.04 1.49 0.88 2wleA1 ILE 15 HG13 -0.24 -0.02 -0.38 -0.04 1.21 0.53 2wleA1 ILE 15 HG23 -0.30 -0.00 -0.17 -0.04 0.93 0.42 2wleA1 ILE 15 HD13 -0.73 0.01 -0.19 -0.04 0.88 -0.06 2wleA1 ASN 16 H -0.00 0.85 0.24 -0.55 8.53 9.07 2wleA1 ASN 16 HA 0.01 0.16 0.94 -0.75 4.76 5.12 2wleA1 ASN 16 HB2 0.07 -0.01 -0.07 -0.04 2.88 2.84 2wleA1 ASN 16 HB3 0.14 0.00 0.23 -0.04 2.79 3.12 2wleA1 ASN 16 HD21 0.16 -0.02 -0.06 -0.04 7.03 7.07 2wleA1 ASN 16 HD22 0.21 -0.00 -0.03 -0.04 7.74 7.88 2wleA1 ILE 17 H -0.01 0.28 0.03 -0.55 8.25 7.99 2wleA1 ILE 17 HA -0.18 0.12 0.94 -0.75 4.18 4.31 2wleA1 ILE 17 HB 0.02 0.01 0.06 -0.04 1.89 1.93 2wleA1 ILE 17 HG12 -0.06 0.01 -0.17 -0.04 1.49 1.22 2wleA1 ILE 17 HG13 -0.03 -0.13 -0.39 -0.04 1.21 0.62 2wleA1 ILE 17 HG23 -0.04 0.05 -0.17 -0.04 0.93 0.72 2wleA1 ILE 17 HD13 0.09 0.02 -0.12 -0.04 0.88 0.82 2wleA1 SER 18 H -0.20 0.61 0.22 -0.55 8.46 8.54 2wleA1 SER 18 HA -0.06 -0.00 0.35 -0.75 4.49 4.03 2wleA1 SER 18 HB2 -0.10 0.02 -0.01 -0.04 3.95 3.82 2wleA1 SER 18 HB3 -0.11 0.30 -0.06 -0.04 3.93 4.02 2wleA1 THR 19 H -0.02 0.12 0.22 -0.55 8.28 8.05 2wleA1 THR 19 HA -0.02 0.19 0.50 -0.75 4.39 4.31 2wleA1 THR 19 HB -0.01 0.04 0.15 -0.04 4.32 4.46 2wleA1 THR 19 HG23 -0.00 0.01 0.11 -0.04 1.22 1.30 2wleA1 THR 20 H -0.02 -0.04 -0.41 -0.55 8.28 7.26 2wleA1 THR 20 HA -0.01 0.23 0.73 -0.75 4.39 4.59 2wleA1 THR 20 HB -0.01 0.05 0.21 -0.04 4.32 4.53 2wleA1 THR 20 HG23 -0.01 0.01 0.00 -0.04 1.22 1.18 2wleA1 SER 21 H -0.03 0.51 -0.33 -0.55 8.46 8.06 2wleA1 SER 21 HA -0.03 0.21 1.10 -0.75 4.49 5.02 2wleA1 SER 21 HB2 -0.06 0.20 0.06 -0.04 3.95 4.11 2wleA1 SER 21 HB3 -0.05 0.05 -0.08 -0.04 3.93 3.81 2wleA1 LEU 22 H -0.02 0.73 0.34 -0.55 8.37 8.88 2wleA1 LEU 22 HA -0.01 0.12 0.77 -0.75 4.35 4.48 2wleA1 LEU 22 HB2 -0.01 0.09 0.26 -0.04 1.64 1.95 2wleA1 LEU 22 HB3 -0.00 -0.12 0.01 -0.04 1.64 1.49 2wleA1 LEU 22 HG -0.01 -0.04 0.03 -0.04 1.64 1.59 2wleA1 LEU 22 HD13 -0.01 0.05 -0.19 -0.04 0.93 0.74 2wleA1 LEU 22 HD23 -0.00 0.01 -0.00 -0.04 0.89 0.85 2wleA1 THR 23 H -0.01 0.15 0.13 -0.55 8.28 8.01 2wleA1 THR 23 HA -0.00 0.44 0.90 -0.75 4.39 4.97 2wleA1 THR 23 HB 0.01 0.02 0.19 -0.04 4.32 4.50 2wleA1 THR 23 HG23 -0.00 0.00 -0.22 -0.04 1.22 0.96 2wleA1 ASN 24 H -0.00 0.04 -0.05 -0.55 8.53 7.97 2wleA1 ASN 24 HA -0.00 0.02 0.41 -0.75 4.76 4.43 2wleA1 ASN 24 HB2 0.00 -0.01 0.07 -0.04 2.88 2.90 2wleA1 ASN 24 HB3 -0.00 0.05 0.01 -0.04 2.79 2.80 2wleA1 ASN 24 HD21 -0.00 0.03 0.03 -0.04 7.03 7.04 2wleA1 ASN 24 HD22 -0.00 0.02 0.03 -0.04 7.74 7.75 2wleA1 ALA 25 H -0.00 0.15 0.24 -0.55 8.40 8.24 2wleA1 ALA 25 HA 0.00 0.05 0.36 -0.75 4.34 4.00 2wleA1 ALA 25 HB3 0.00 0.03 0.11 -0.04 1.41 1.51 2wleA1 THR 26 H 0.01 0.42 -0.13 -0.55 8.28 8.02 2wleA1 THR 26 HA 0.01 0.28 1.02 -0.75 4.39 4.95 2wleA1 THR 26 HB 0.01 0.25 0.11 -0.04 4.32 4.66 2wleA1 THR 26 HG23 0.02 -0.03 -0.39 -0.04 1.22 0.79 2wleA1 GLN 27 H 0.01 0.69 0.31 -0.55 8.47 8.94 2wleA1 GLN 27 HA 0.03 0.12 0.82 -0.75 4.36 4.57 2wleA1 GLN 27 HB2 0.01 0.02 0.02 -0.04 2.15 2.16 2wleA1 GLN 27 HB3 0.01 -0.01 0.23 -0.04 2.02 2.21 2wleA1 GLN 27 HG2 0.01 -0.02 -0.06 -0.04 2.40 2.29 2wleA1 GLN 27 HG3 0.02 -0.04 -0.27 -0.04 2.39 2.06 2wleA1 GLN 27 HE21 0.01 0.01 -0.05 -0.04 6.97 6.90 2wleA1 GLN 27 HE22 0.01 -0.01 -0.05 -0.04 7.69 7.59 2wleA1 LEU 28 H 0.06 0.27 0.09 -0.55 8.37 8.25 2wleA1 LEU 28 HA 0.02 0.26 0.94 -0.75 4.35 4.82 2wleA1 LEU 28 HB2 0.04 0.01 -0.06 -0.04 1.64 1.58 2wleA1 LEU 28 HB3 0.12 0.02 0.11 -0.04 1.64 1.84 2wleA1 LEU 28 HG -0.02 -0.05 -0.38 -0.04 1.64 1.14 2wleA1 LEU 28 HD13 -0.02 0.03 -0.14 -0.04 0.93 0.76 2wleA1 LEU 28 HD23 -0.04 -0.01 -0.14 -0.04 0.89 0.66 2wleA1 THR 29 H 0.01 0.81 0.31 -0.55 8.28 8.86 2wleA1 THR 29 HA 0.03 0.26 1.04 -0.75 4.39 4.97 2wleA1 THR 29 HB -0.00 -0.05 0.10 -0.04 4.32 4.32 2wleA1 THR 29 HG23 0.01 0.00 -0.09 -0.04 1.22 1.10 2wleA1 VAL 30 H -0.00 0.74 0.33 -0.55 8.24 8.76 2wleA1 VAL 30 HA -0.03 0.26 1.08 -0.75 4.13 4.69 2wleA1 VAL 30 HB -0.07 -0.06 0.11 -0.04 2.12 2.07 2wleA1 VAL 30 HG13 -0.04 -0.01 -0.24 -0.04 0.97 0.64 2wleA1 VAL 30 HG23 -0.09 -0.01 -0.33 -0.04 0.95 0.48 2wleA1 ILE 31 H -0.02 0.75 0.31 -0.55 8.25 8.74 2wleA1 ILE 31 HA -0.00 0.27 1.19 -0.75 4.18 4.88 2wleA1 ILE 31 HB -0.01 -0.06 0.26 -0.04 1.89 2.04 2wleA1 ILE 31 HG12 0.00 0.07 -0.14 -0.04 1.49 1.38 2wleA1 ILE 31 HG13 -0.01 -0.05 -0.29 -0.04 1.21 0.82 2wleA1 ILE 31 HG23 0.00 -0.01 -0.06 -0.04 0.93 0.82 2wleA1 ILE 31 HD13 -0.00 -0.00 -0.05 -0.04 0.88 0.78 2wleA1 GLY 32 H -0.00 0.71 0.41 -0.55 8.43 9.01 2wleA1 GLY 32 HA2 0.00 -0.05 0.42 -0.51 4.01 3.87 2wleA1 GLY 32 HA3 -0.00 0.49 0.68 -0.51 4.01 4.67 2wleA1 ASN 33 H 0.00 0.18 0.20 -0.55 8.53 8.36 2wleA1 ASN 33 HA -0.00 0.24 0.99 -0.75 4.76 5.24 2wleA1 ASN 33 HB2 0.01 -0.02 0.08 -0.04 2.88 2.90 2wleA1 ASN 33 HB3 0.00 0.13 0.14 -0.04 2.79 3.02 2wleA1 ASN 33 HD21 0.01 0.04 -0.00 -0.04 7.03 7.03 2wleA1 ASN 33 HD22 0.01 0.04 0.01 -0.04 7.74 7.76 2wleA1 ASN 34 H 0.00 0.67 0.17 -0.55 8.53 8.82 2wleA1 ASN 34 HA 0.00 0.00 0.43 -0.75 4.76 4.44 2wleA1 ASN 34 HB2 0.01 -0.02 -0.04 -0.04 2.88 2.79 2wleA1 ASN 34 HB3 0.01 0.00 0.19 -0.04 2.79 2.95 2wleA1 ASN 34 HD21 0.00 -0.04 -0.02 -0.04 7.03 6.94 2wleA1 ASN 34 HD22 0.00 0.13 0.10 -0.04 7.74 7.93 2wleA1 ASN 35 H -0.01 0.07 -0.32 -0.55 8.53 7.73 2wleA1 ASN 35 HA 0.00 0.26 0.85 -0.75 4.76 5.12 2wleA1 ASN 35 HB2 -0.02 -0.04 -0.15 -0.04 2.88 2.63 2wleA1 ASN 35 HB3 -0.01 0.09 -0.10 -0.04 2.79 2.73 2wleA1 ASN 35 HD21 -0.01 0.34 -0.29 -0.04 7.03 7.03 2wleA1 ASN 35 HD22 -0.01 0.01 -0.47 -0.04 7.74 7.23 2wleA1 SER 36 H 0.01 0.72 0.32 -0.55 8.46 8.97 2wleA1 SER 36 HA 0.00 0.00 0.91 -0.75 4.49 4.65 2wleA1 SER 36 HB2 0.05 0.02 0.05 -0.04 3.95 4.02 2wleA1 SER 36 HB3 0.02 0.00 -0.19 -0.04 3.93 3.73 2wleA1 VAL 37 H 0.01 0.76 0.36 -0.55 8.24 8.82 2wleA1 VAL 37 HA 0.04 0.24 1.01 -0.75 4.13 4.66 2wleA1 VAL 37 HB -0.07 -0.07 0.12 -0.04 2.12 2.06 2wleA1 VAL 37 HG13 -0.05 0.00 -0.27 -0.04 0.97 0.62 2wleA1 VAL 37 HG23 -0.04 -0.01 -0.25 -0.04 0.95 0.61 2wleA1 TYR 38 H 0.13 0.79 0.36 -0.55 8.29 9.02 2wleA1 TYR 38 HA -0.04 0.30 0.99 -0.75 4.56 5.05 2wleA1 TYR 38 HB2 0.06 -0.01 0.03 -0.04 3.06 3.10 2wleA1 TYR 38 HB3 0.01 -0.05 0.22 -0.04 2.98 3.11 2wleA1 TYR 38 HD2 -0.55 -0.05 -0.09 -0.04 7.15 6.43 2wleA1 TYR 38 HE2 -0.19 -0.06 -0.09 -0.04 6.85 6.47 2wleA1 ILE 39 H -0.51 0.75 0.35 -0.55 8.25 8.29 2wleA1 ILE 39 HA -0.38 0.24 1.00 -0.75 4.18 4.28 2wleA1 ILE 39 HB -0.20 -0.09 0.17 -0.04 1.89 1.73 2wleA1 ILE 39 HG12 -0.12 0.03 -0.07 -0.04 1.49 1.30 2wleA1 ILE 39 HG13 -0.13 -0.10 -0.48 -0.04 1.21 0.46 2wleA1 ILE 39 HG23 -0.14 0.05 -0.12 -0.04 0.93 0.67 2wleA1 ILE 39 HD13 -0.05 0.00 -0.14 -0.04 0.88 0.65 2wleA1 GLY 40 H -0.34 0.56 0.09 -0.55 8.43 8.19 2wleA1 GLY 40 HA2 -0.36 0.07 0.34 -0.51 4.01 3.55 2wleA1 GLY 40 HA3 -0.10 -0.08 0.22 -0.51 4.01 3.55 2wleA1 ASN 41 H -0.02 0.08 0.13 -0.55 8.53 8.18 2wleA1 ASN 41 HA -0.05 0.06 0.27 -0.75 4.76 4.30 2wleA1 ASN 41 HB2 0.01 -0.01 0.11 -0.04 2.88 2.95 2wleA1 ASN 41 HB3 -0.00 0.08 0.02 -0.04 2.79 2.84 2wleA1 ASN 41 HD21 0.04 0.05 0.02 -0.04 7.03 7.09 2wleA1 ASN 41 HD22 0.03 0.01 0.05 -0.04 7.74 7.79 2wleA1 ASN 42 H -0.02 0.15 -0.04 -0.55 8.53 8.07 2wleA1 ASN 42 HA -0.01 0.29 0.40 -0.75 4.76 4.68 2wleA1 ASN 42 HB2 -0.00 0.05 -0.08 -0.04 2.88 2.81 2wleA1 ASN 42 HB3 -0.00 0.05 0.19 -0.04 2.79 2.98 2wleA1 ASN 42 HD21 0.00 0.02 -0.05 -0.04 7.03 6.96 2wleA1 ASN 42 HD22 0.00 0.01 -0.18 -0.04 7.74 7.53 2wleA1 CYS 43 H -0.04 0.05 -0.22 -0.55 8.50 7.75 2wleA1 CYS 43 HA -0.02 0.26 0.86 -0.75 4.58 4.93 2wleA1 CYS 43 HB2 -0.06 -0.03 -0.04 -0.04 2.97 2.79 2wleA1 CYS 43 HB3 -0.04 0.07 -0.06 -0.04 2.97 2.90 2wleA1 LYS 44 H -0.01 0.61 0.28 -0.55 8.42 8.74 2wleA1 LYS 44 HA -0.01 0.13 0.84 -0.75 4.32 4.52 2wleA1 LYS 44 HB2 0.00 -0.04 0.23 -0.04 1.87 2.02 2wleA1 LYS 44 HB3 0.00 -0.02 0.06 -0.04 1.79 1.79 2wleA1 LYS 44 HG2 -0.00 0.00 -0.03 -0.04 1.46 1.39 2wleA1 LYS 44 HG3 -0.00 0.02 -0.39 -0.04 1.46 1.05 2wleA1 LYS 44 HD2 0.00 0.00 -0.04 -0.04 1.69 1.62 2wleA1 LYS 44 HD3 0.00 -0.02 -0.03 -0.04 1.68 1.59 2wleA1 LYS 44 HE2 0.00 -0.01 -0.05 -0.04 2.99 2.89 2wleA1 LYS 44 HE3 0.00 0.04 -0.08 -0.04 2.99 2.92 2wleA1 ILE 45 H -0.01 0.82 0.12 -0.55 8.25 8.64 2wleA1 ILE 45 HA 0.01 0.19 1.02 -0.75 4.18 4.64 2wleA1 ILE 45 HB -0.00 0.02 0.17 -0.04 1.89 2.03 2wleA1 ILE 45 HG12 -0.01 0.05 -0.38 -0.04 1.49 1.10 2wleA1 ILE 45 HG13 -0.03 0.00 -0.20 -0.04 1.21 0.95 2wleA1 ILE 45 HG23 0.01 -0.02 -0.14 -0.04 0.93 0.74 2wleA1 ILE 45 HD13 -0.03 -0.01 -0.13 -0.04 0.88 0.67 2wleA1 VAL 46 H 0.02 0.74 0.20 -0.55 8.24 8.65 2wleA1 VAL 46 HA 0.01 0.31 0.77 -0.75 4.13 4.47 2wleA1 VAL 46 HB 0.01 0.04 -0.02 -0.04 2.12 2.12 2wleA1 VAL 46 HG13 0.01 -0.05 -0.22 -0.04 0.97 0.67 2wleA1 VAL 46 HG23 0.02 0.02 -0.03 -0.04 0.95 0.93 2wleA1 SER 47 H 0.01 0.57 0.09 -0.55 8.46 8.59 2wleA1 SER 47 HA 0.01 0.30 0.34 -0.75 4.49 4.39 2wleA1 SER 47 HB2 0.02 -0.01 -0.25 -0.04 3.95 3.67 2wleA1 SER 47 HB3 0.01 0.00 0.19 -0.04 3.93 4.08 2wleA1 SER 48 H 0.02 0.04 -0.49 -0.55 8.46 7.48 2wleA1 SER 48 HA 0.02 0.17 0.79 -0.75 4.49 4.72 2wleA1 SER 48 HB2 0.02 -0.02 -0.20 -0.04 3.95 3.71 2wleA1 SER 48 HB3 0.03 0.10 -0.01 -0.04 3.93 4.01 2wleA1 ASN 49 H 0.02 0.89 0.31 -0.55 8.53 9.20 2wleA1 ASN 49 HA 0.01 0.22 0.94 -0.75 4.76 5.18 2wleA1 ASN 49 HB2 0.01 0.03 -0.07 -0.04 2.88 2.80 2wleA1 ASN 49 HB3 0.01 -0.06 0.24 -0.04 2.79 2.94 2wleA1 ASN 49 HD21 0.00 -0.03 -0.04 -0.04 7.03 6.93 2wleA1 ASN 49 HD22 0.00 0.01 -0.02 -0.04 7.74 7.69 2wleA1 ILE 50 H 0.01 0.83 0.27 -0.55 8.25 8.82 2wleA1 ILE 50 HA 0.01 0.15 0.96 -0.75 4.18 4.55 2wleA1 ILE 50 HB 0.01 -0.02 0.14 -0.04 1.89 1.98 2wleA1 ILE 50 HG12 0.03 0.01 -0.22 -0.04 1.49 1.27 2wleA1 ILE 50 HG13 0.02 -0.04 -0.31 -0.04 1.21 0.84 2wleA1 ILE 50 HG23 0.01 -0.02 -0.23 -0.04 0.93 0.65 2wleA1 ILE 50 HD13 0.02 -0.00 -0.17 -0.04 0.88 0.68 2wleA1 ARG 51 H -0.01 0.81 0.37 -0.55 8.46 9.08 2wleA1 ARG 51 HA -0.02 0.23 1.08 -0.75 4.34 4.87 2wleA1 ARG 51 HB2 -0.02 -0.01 -0.07 -0.04 1.90 1.77 2wleA1 ARG 51 HB3 -0.04 0.01 0.25 -0.04 1.80 1.98 2wleA1 ARG 51 HG2 -0.07 -0.04 -0.29 -0.04 1.67 1.23 2wleA1 ARG 51 HG3 -0.03 0.01 -0.07 -0.04 1.67 1.54 2wleA1 ARG 51 HD2 -0.02 0.01 -0.05 -0.04 3.22 3.12 2wleA1 ARG 51 HD3 -0.06 -0.03 -0.02 -0.04 3.22 3.07 2wleA1 LEU 52 H -0.03 0.82 0.32 -0.55 8.37 8.93 2wleA1 LEU 52 HA -0.06 0.19 0.88 -0.75 4.35 4.61 2wleA1 LEU 52 HB2 -0.03 0.01 0.15 -0.04 1.64 1.73 2wleA1 LEU 52 HB3 -0.03 -0.05 -0.16 -0.04 1.64 1.37 2wleA1 LEU 52 HG -0.01 0.02 -0.19 -0.04 1.64 1.41 2wleA1 LEU 52 HD13 -0.02 -0.00 -0.47 -0.04 0.93 0.40 2wleA1 LEU 52 HD23 -0.01 -0.02 -0.29 -0.04 0.89 0.53 2wleA1 LYS 53 H -0.14 0.74 0.16 -0.55 8.42 8.64 2wleA1 LYS 53 HA -0.04 0.22 1.04 -0.75 4.32 4.79 2wleA1 LYS 53 HB2 -0.07 -0.02 -0.03 -0.04 1.87 1.71 2wleA1 LYS 53 HB3 -0.18 0.02 0.18 -0.04 1.79 1.77 2wleA1 LYS 53 HG2 -0.02 -0.03 0.01 -0.04 1.46 1.38 2wleA1 LYS 53 HG3 -0.01 -0.04 -0.17 -0.04 1.46 1.20 2wleA1 LYS 53 HD2 -0.01 0.17 0.13 -0.04 1.69 1.94 2wleA1 LYS 53 HD3 -0.01 -0.02 0.02 -0.04 1.68 1.62 2wleA1 LYS 53 HE2 0.02 -0.04 -0.02 -0.04 2.99 2.90 2wleA1 LYS 53 HE3 0.01 -0.01 -0.01 -0.04 2.99 2.94 2wleA1 GLY 54 H -0.01 0.75 0.32 -0.55 8.43 8.94 2wleA1 GLY 54 HA2 0.02 0.02 0.39 -0.51 4.01 3.93 2wleA1 GLY 54 HA3 0.02 0.03 0.79 -0.51 4.01 4.34 2wleA1 ASN 55 H 0.02 0.16 0.22 -0.55 8.53 8.38 2wleA1 ASN 55 HA 0.01 0.27 1.00 -0.75 4.76 5.28 2wleA1 ASN 55 HB2 0.01 0.02 0.06 -0.04 2.88 2.93 2wleA1 ASN 55 HB3 0.01 0.10 0.09 -0.04 2.79 2.95 2wleA1 ASN 55 HD21 0.01 0.04 0.00 -0.04 7.03 7.04 2wleA1 ASN 55 HD22 0.01 0.05 0.02 -0.04 7.74 7.79 2wleA1 ASN 56 H 0.01 0.54 0.09 -0.55 8.53 8.62 2wleA1 ASN 56 HA 0.01 0.38 0.40 -0.75 4.76 4.79 2wleA1 ASN 56 HB2 0.01 0.06 0.09 -0.04 2.88 3.00 2wleA1 ASN 56 HB3 0.01 0.03 0.17 -0.04 2.79 2.96 2wleA1 ASN 56 HD21 0.01 -0.01 -0.09 -0.04 7.03 6.90 2wleA1 ASN 56 HD22 0.01 0.05 -0.19 -0.04 7.74 7.56 2wleA1 ILE 57 H 0.01 -0.00 -0.29 -0.55 8.25 7.42 2wleA1 ILE 57 HA 0.02 0.34 0.74 -0.75 4.18 4.53 2wleA1 ILE 57 HB 0.00 -0.10 -0.20 -0.04 1.89 1.55 2wleA1 ILE 57 HG12 0.02 0.23 -0.37 -0.04 1.49 1.33 2wleA1 ILE 57 HG13 0.01 -0.13 -0.65 -0.04 1.21 0.41 2wleA1 ILE 57 HG23 0.01 0.02 -0.28 -0.04 0.93 0.64 2wleA1 ILE 57 HD13 -0.01 0.01 -0.71 -0.04 0.88 0.12 2wleA1 THR 58 H 0.03 0.64 0.34 -0.55 8.28 8.74 2wleA1 THR 58 HA 0.04 0.27 1.11 -0.75 4.39 5.06 2wleA1 THR 58 HB 0.07 -0.01 -0.03 -0.04 4.32 4.31 2wleA1 THR 58 HG23 0.03 0.02 -0.21 -0.04 1.22 1.01 2wleA1 LEU 59 H 0.07 0.65 0.33 -0.55 8.37 8.88 2wleA1 LEU 59 HA 0.09 0.22 0.89 -0.75 4.35 4.80 2wleA1 LEU 59 HB2 0.03 0.00 -0.07 -0.04 1.64 1.56 2wleA1 LEU 59 HB3 0.03 -0.04 0.13 -0.04 1.64 1.72 2wleA1 LEU 59 HG 0.03 -0.00 -0.32 -0.04 1.64 1.30 2wleA1 LEU 59 HD13 0.05 0.03 -0.11 -0.04 0.93 0.86 2wleA1 LEU 59 HD23 0.00 -0.01 -0.16 -0.04 0.89 0.68 2wleA1 PHE 60 H 0.21 0.74 0.32 -0.55 8.34 9.05 2wleA1 PHE 60 HA 0.16 0.20 1.07 -0.75 4.62 5.30 2wleA1 PHE 60 HB2 0.05 -0.01 -0.08 -0.04 3.15 3.07 2wleA1 PHE 60 HB3 0.04 -0.02 0.18 -0.04 3.06 3.22 2wleA1 PHE 60 HD2 0.01 -0.05 -0.14 -0.04 7.28 7.06 2wleA1 PHE 60 HE2 -0.25 -0.03 -0.11 -0.04 7.38 6.95 2wleA1 PHE 60 HZ -0.05 -0.04 -0.08 -0.04 7.32 7.11 2wleA1 ILE 61 H -0.26 0.85 0.34 -0.55 8.25 8.63 2wleA1 ILE 61 HA -0.02 0.19 1.01 -0.75 4.18 4.60 2wleA1 ILE 61 HB -0.14 -0.03 0.23 -0.04 1.89 1.91 2wleA1 ILE 61 HG12 0.01 0.04 -0.11 -0.04 1.49 1.39 2wleA1 ILE 61 HG13 -0.01 -0.08 -0.38 -0.04 1.21 0.70 2wleA1 ILE 61 HG23 -0.05 0.05 -0.11 -0.04 0.93 0.77 2wleA1 ILE 61 HD13 -0.02 -0.00 -0.14 -0.04 0.88 0.68 2wleA1 ALA 62 H -0.00 0.68 0.20 -0.55 8.40 8.73 2wleA1 ALA 62 HA -0.10 0.06 0.43 -0.75 4.34 3.97 2wleA1 ALA 62 HB3 0.17 -0.03 0.11 -0.04 1.41 1.62 2wleA1 ASP 63 H 0.06 0.08 0.17 -0.55 8.40 8.16 2wleA1 ASP 63 HA -0.02 0.09 0.37 -0.75 4.63 4.32 2wleA1 ASP 63 HB2 0.04 -0.03 0.10 -0.04 2.71 2.78 2wleA1 ASP 63 HB3 0.02 0.16 0.05 -0.04 2.70 2.88 2wleA1 ASP 64 H -0.01 0.60 0.06 -0.55 8.40 8.51 2wleA1 ASP 64 HA 0.00 0.33 0.34 -0.75 4.63 4.54 2wleA1 ASP 64 HB2 0.02 0.04 -0.16 -0.04 2.71 2.57 2wleA1 ASP 64 HB3 0.02 0.02 0.21 -0.04 2.70 2.91 2wleA1 VAL 65 H -0.01 0.09 -0.33 -0.55 8.24 7.44 2wleA1 VAL 65 HA 0.01 0.35 0.79 -0.75 4.13 4.52 2wleA1 VAL 65 HB -0.02 -0.03 -0.05 -0.04 2.12 1.98 2wleA1 VAL 65 HG13 0.00 0.01 -0.26 -0.04 0.97 0.69 2wleA1 VAL 65 HG23 0.02 -0.02 -0.29 -0.04 0.95 0.61 2wleA1 GLU 66 H 0.01 0.61 0.32 -0.55 8.60 8.99 2wleA1 GLU 66 HA 0.01 0.18 1.04 -0.75 4.29 4.76 2wleA1 GLU 66 HB2 0.01 -0.05 0.17 -0.04 2.09 2.17 2wleA1 GLU 66 HB3 0.01 0.00 0.06 -0.04 1.99 2.02 2wleA1 GLU 66 HG2 0.00 -0.00 -0.19 -0.04 2.34 2.11 2wleA1 GLU 66 HG3 0.01 0.10 -0.24 -0.04 2.34 2.17 2wleA1 ILE 67 H 0.02 0.89 0.42 -0.55 8.25 9.03 2wleA1 ILE 67 HA 0.05 0.31 1.04 -0.75 4.18 4.82 2wleA1 ILE 67 HB 0.03 -0.07 0.07 -0.04 1.89 1.88 2wleA1 ILE 67 HG12 0.03 0.08 -0.21 -0.04 1.49 1.35 2wleA1 ILE 67 HG13 0.02 -0.09 -0.60 -0.04 1.21 0.50 2wleA1 ILE 67 HG23 0.08 -0.01 -0.22 -0.04 0.93 0.74 2wleA1 ILE 67 HD13 0.02 -0.01 -0.19 -0.04 0.88 0.66 2wleA1 MET 68 H 0.08 0.62 0.13 -0.55 8.47 8.75 2wleA1 MET 68 HA 0.05 0.27 0.90 -0.75 4.52 4.97 2wleA1 MET 68 HB2 0.05 -0.01 -0.09 -0.04 2.15 2.05 2wleA1 MET 68 HB3 0.09 -0.01 0.13 -0.04 2.03 2.21 2wleA1 MET 68 HG2 0.10 -0.04 -0.22 -0.04 2.63 2.43 2wleA1 MET 68 HG3 0.05 0.04 -0.12 -0.04 2.56 2.49 2wleA1 MET 68 HE3 0.12 -0.01 -0.01 -0.04 2.10 2.15 2wleA1 GLY 69 H 0.04 0.52 -0.06 -0.55 8.43 8.37 2wleA1 GLY 69 HA2 0.02 0.44 0.31 -0.51 4.01 4.27 2wleA1 GLY 69 HA3 0.02 -0.03 0.43 -0.51 4.01 3.92 2wleA1 LEU 70 H 0.06 0.02 -0.17 -0.55 8.37 7.74 2wleA1 LEU 70 HA 0.06 0.21 0.72 -0.75 4.35 4.58 2wleA1 LEU 70 HB2 0.15 0.06 -0.12 -0.04 1.64 1.70 2wleA1 LEU 70 HB3 0.07 -0.09 -0.03 -0.04 1.64 1.55 2wleA1 LEU 70 HG 0.07 -0.04 -0.53 -0.04 1.64 1.10 2wleA1 LEU 70 HD13 0.20 0.04 -0.25 -0.04 0.93 0.87 2wleA1 LEU 70 HD23 0.07 -0.01 -0.20 -0.04 0.89 0.71 2wleA1 VAL 71 H 0.00 0.87 0.46 -0.55 8.24 9.02 2wleA1 VAL 71 HA 0.01 0.22 1.00 -0.75 4.13 4.61 2wleA1 VAL 71 HB -0.01 -0.01 0.26 -0.04 2.12 2.32 2wleA1 VAL 71 HG13 0.01 -0.01 -0.06 -0.04 0.97 0.87 2wleA1 VAL 71 HG23 -0.01 0.01 -0.00 -0.04 0.95 0.91 2wleA1 CYS 72 H 0.02 0.78 0.32 -0.55 8.50 9.08 2wleA1 CYS 72 HA 0.05 0.28 1.11 -0.75 4.58 5.26 2wleA1 CYS 72 HB2 0.05 -0.03 -0.20 -0.04 2.97 2.75 2wleA1 CYS 72 HB3 0.03 -0.07 0.09 -0.04 2.97 2.97 2wleA1 SER 73 H 0.03 0.67 0.41 -0.55 8.46 9.03 2wleA1 SER 73 HA -0.04 0.23 1.12 -0.75 4.49 5.04 2wleA1 SER 73 HB2 0.01 0.02 -0.02 -0.04 3.95 3.91 2wleA1 SER 73 HB3 0.05 -0.04 0.22 -0.04 3.93 4.12 2wleA1 LEU 74 H -0.10 0.77 0.39 -0.55 8.37 8.89 2wleA1 LEU 74 HA 0.04 0.18 1.10 -0.75 4.35 4.91 2wleA1 LEU 74 HB2 -0.02 -0.04 0.04 -0.04 1.64 1.57 2wleA1 LEU 74 HB3 0.02 0.01 -0.06 -0.04 1.64 1.56 2wleA1 LEU 74 HG 0.01 -0.02 -0.37 -0.04 1.64 1.21 2wleA1 LEU 74 HD13 0.02 -0.00 -0.21 -0.04 0.93 0.70 2wleA1 LEU 74 HD23 0.04 0.03 -0.22 -0.04 0.89 0.70 2wleA1 HIS 75 H 0.17 0.26 0.19 -0.55 8.41 8.48 2wleA1 HIS 75 HA 0.01 0.48 1.02 -0.75 4.63 5.39 2wleA1 HIS 75 HB2 0.00 -0.10 0.19 -0.04 3.26 3.31 2wleA1 HIS 75 HB3 0.00 -0.10 0.26 -0.04 3.20 3.32 2wleA1 HIS 75 HD2 -0.00 0.01 0.07 -0.04 6.97 7.00 2wleA1 HIS 75 HE1 -0.00 -0.00 -0.11 -0.04 7.75 7.60 2wleA1 SER 76 H 0.12 0.13 0.26 -0.55 8.46 8.43 2wleA1 SER 76 HA 0.04 0.00 0.30 -0.75 4.49 4.08 2wleA1 SER 76 HB2 0.05 -0.02 0.20 -0.04 3.95 4.14 2wleA1 SER 76 HB3 0.03 0.13 0.05 -0.04 3.93 4.11 2wleA1 ASP 77 H 0.03 0.45 0.04 -0.55 8.40 8.37 2wleA1 ASP 77 HA 0.02 0.29 0.38 -0.75 4.63 4.57 2wleA1 ASP 77 HB2 0.02 0.08 -0.15 -0.04 2.71 2.62 2wleA1 ASP 77 HB3 0.02 0.03 0.21 -0.04 2.70 2.91 2wleA1 CYS 78 H 0.04 0.24 -0.36 -0.55 8.50 7.88 2wleA1 CYS 78 HA 0.03 0.42 0.74 -0.75 4.58 5.02 2wleA1 CYS 78 HB2 0.05 0.02 -0.02 -0.04 2.97 2.98 2wleA1 CYS 78 HB3 0.05 -0.06 0.01 -0.04 2.97 2.93 2wleA1 SER 79 H 0.03 0.46 0.35 -0.55 8.46 8.75 2wleA1 SER 79 HA 0.04 0.00 0.94 -0.75 4.49 4.71 2wleA1 SER 79 HB2 0.02 0.00 0.00 -0.04 3.95 3.93 2wleA1 SER 79 HB3 0.03 0.00 -0.10 -0.04 3.93 3.82 2wleA1 LEU 80 H 0.06 0.63 0.34 -0.55 8.37 8.85 2wleA1 LEU 80 HA 0.05 0.30 0.99 -0.75 4.35 4.93 2wleA1 LEU 80 HB2 0.05 -0.01 -0.05 -0.04 1.64 1.58 2wleA1 LEU 80 HB3 0.06 -0.03 0.12 -0.04 1.64 1.74 2wleA1 LEU 80 HG 0.06 -0.00 -0.33 -0.04 1.64 1.33 2wleA1 LEU 80 HD13 0.04 0.04 -0.08 -0.04 0.93 0.89 2wleA1 LEU 80 HD23 0.05 -0.01 -0.16 -0.04 0.89 0.73 2wleA1 GLN 81 H 0.07 0.63 0.36 -0.55 8.47 8.98 2wleA1 GLN 81 HA 0.22 0.31 1.05 -0.75 4.36 5.18 2wleA1 GLN 81 HB2 0.05 -0.01 0.14 -0.04 2.15 2.28 2wleA1 GLN 81 HB3 0.09 -0.01 0.00 -0.04 2.02 2.07 2wleA1 GLN 81 HG2 0.09 0.01 -0.04 -0.04 2.40 2.42 2wleA1 GLN 81 HG3 0.06 -0.09 -0.52 -0.04 2.39 1.80 2wleA1 GLN 81 HE21 -0.06 0.02 -0.11 -0.04 6.97 6.78 2wleA1 GLN 81 HE22 -0.01 -0.02 -0.17 -0.04 7.69 7.45 2wleA1 ILE 82 H 0.22 0.67 0.34 -0.55 8.25 8.93 2wleA1 ILE 82 HA 0.08 0.26 1.06 -0.75 4.18 4.82 2wleA1 ILE 82 HB 0.05 -0.08 0.17 -0.04 1.89 1.99 2wleA1 ILE 82 HG12 0.04 0.06 -0.16 -0.04 1.49 1.39 2wleA1 ILE 82 HG13 0.07 -0.10 -0.48 -0.04 1.21 0.65 2wleA1 ILE 82 HG23 0.03 0.03 -0.11 -0.04 0.93 0.84 2wleA1 ILE 82 HD13 0.02 -0.00 -0.16 -0.04 0.88 0.70 2wleA1 GLN 83 H 0.09 0.68 0.17 -0.55 8.47 8.86 2wleA1 GLN 83 HA 0.18 0.02 0.50 -0.75 4.36 4.30 2wleA1 GLN 83 HB2 0.08 0.00 -0.41 -0.04 2.15 1.79 2wleA1 GLN 83 HB3 0.09 -0.15 0.07 -0.04 2.02 2.00 2wleA1 GLN 83 HG2 0.09 0.14 -0.10 -0.04 2.40 2.49 2wleA1 GLN 83 HG3 0.06 -0.04 -0.07 -0.04 2.39 2.31 2wleA1 GLN 83 HE21 -0.09 0.00 -0.10 -0.04 6.97 6.74 2wleA1 GLN 83 HE22 0.02 0.03 -0.14 -0.04 7.69 7.56 2wleA1 ALA 84 H 0.09 0.05 0.15 -0.55 8.40 8.15 2wleA1 ALA 84 HA 0.05 0.20 0.11 -0.75 4.34 3.95 2wleA1 ALA 84 HB3 0.06 -0.01 0.13 -0.04 1.41 1.54 2wleA1 LYS 85 H 0.03 0.44 0.01 -0.55 8.42 8.34 2wleA1 LYS 85 HA 0.03 0.35 0.39 -0.75 4.32 4.33 2wleA1 LYS 85 HB2 0.05 0.11 -0.02 -0.04 1.87 1.98 2wleA1 LYS 85 HB3 0.05 -0.00 0.21 -0.04 1.79 2.00 2wleA1 LYS 85 HG2 0.03 0.07 0.02 -0.04 1.46 1.53 2wleA1 LYS 85 HG3 0.03 -0.12 -0.26 -0.04 1.46 1.07 2wleA1 LYS 85 HD2 0.03 -0.00 -0.05 -0.04 1.69 1.62 2wleA1 LYS 85 HD3 0.02 0.01 0.01 -0.04 1.68 1.69 2wleA1 LYS 85 HE2 0.02 -0.04 -0.04 -0.04 2.99 2.88 2wleA1 LYS 85 HE3 0.00 0.00 -0.02 -0.04 2.99 2.93 2wleA1 THR 86 H 0.04 0.21 -0.26 -0.55 8.28 7.73 2wleA1 THR 86 HA 0.06 0.20 0.72 -0.75 4.39 4.61 2wleA1 THR 86 HB 0.04 0.07 0.05 -0.04 4.32 4.43 2wleA1 THR 86 HG23 -0.00 -0.02 -0.24 -0.04 1.22 0.92 2wleA1 THR 87 H 0.01 0.66 0.38 -0.55 8.28 8.79 2wleA1 THR 87 HA 0.00 0.26 1.09 -0.75 4.39 5.00 2wleA1 THR 87 HB -0.02 -0.02 0.04 -0.04 4.32 4.28 2wleA1 THR 87 HG23 0.01 0.02 -0.06 -0.04 1.22 1.14 2wleA1 MET 88 H 0.01 0.64 0.35 -0.55 8.47 8.92 2wleA1 MET 88 HA -0.02 0.17 1.00 -0.75 4.52 4.92 2wleA1 MET 88 HB2 0.05 -0.08 0.05 -0.04 2.15 2.13 2wleA1 MET 88 HB3 0.03 0.09 -0.06 -0.04 2.03 2.05 2wleA1 MET 88 HG2 -0.22 0.00 -0.16 -0.04 2.63 2.21 2wleA1 MET 88 HG3 -0.06 -0.08 -0.78 -0.04 2.56 1.60 2wleA1 MET 88 HE3 -0.14 -0.00 -0.18 -0.04 2.10 1.74 2wleA1 GLY 89 H 0.13 0.69 0.18 -0.55 8.43 8.88 2wleA1 GLY 89 HA2 0.08 0.09 0.75 -0.51 4.01 4.42 2wleA1 GLY 89 HA3 -0.12 -0.12 0.39 -0.51 4.01 3.65 2wleA1 ASN 90 H 0.84 -0.05 0.21 -0.55 8.53 8.99 2wleA1 ASN 90 HA 0.03 0.27 0.51 -0.75 4.76 4.82 2wleA1 ASN 90 HB2 -0.04 -0.20 0.21 -0.04 2.88 2.80 2wleA1 ASN 90 HB3 -0.08 0.08 0.14 -0.04 2.79 2.89 2wleA1 ASN 90 HD21 -0.22 -0.00 0.05 -0.04 7.03 6.82 2wleA1 ASN 90 HD22 -0.24 -0.03 0.08 -0.04 7.74 7.51 2wleA1 GLY 91 H -0.19 0.56 0.37 -0.55 8.43 8.63 2wleA1 GLY 91 HA2 -0.49 0.04 0.41 -0.51 4.01 3.46 2wleA1 GLY 91 HA3 -1.91 0.05 0.47 -0.51 4.01 2.12 2wleA1 GLU 92 H -0.24 0.59 0.25 -0.55 8.60 8.66 2wleA1 GLU 92 HA 0.01 0.37 1.13 -0.75 4.29 5.05 2wleA1 GLU 92 HB2 -0.05 -0.04 -0.06 -0.04 2.09 1.90 2wleA1 GLU 92 HB3 0.00 -0.05 0.16 -0.04 1.99 2.06 2wleA1 GLU 92 HG2 0.03 0.01 -0.08 -0.04 2.34 2.26 2wleA1 GLU 92 HG3 0.00 0.02 0.06 -0.04 2.34 2.39 2wleA1 ILE 93 H 0.08 0.64 0.41 -0.55 8.25 8.84 2wleA1 ILE 93 HA 0.10 0.33 1.05 -0.75 4.18 4.91 2wleA1 ILE 93 HB 0.09 -0.06 0.07 -0.04 1.89 1.95 2wleA1 ILE 93 HG12 0.14 0.07 -0.05 -0.04 1.49 1.61 2wleA1 ILE 93 HG13 0.28 -0.05 -0.44 -0.04 1.21 0.96 2wleA1 ILE 93 HG23 0.06 -0.01 -0.19 -0.04 0.93 0.75 2wleA1 ILE 93 HD13 0.04 -0.01 -0.16 -0.04 0.88 0.71 2wleA1 THR 94 H 0.07 0.66 0.39 -0.55 8.28 8.85 2wleA1 THR 94 HA 0.07 0.26 1.17 -0.75 4.39 5.13 2wleA1 THR 94 HB 0.05 -0.03 0.13 -0.04 4.32 4.44 2wleA1 THR 94 HG23 0.08 -0.02 -0.13 -0.04 1.22 1.11 2wleA1 ILE 95 H 0.11 0.78 0.36 -0.55 8.25 8.94 2wleA1 ILE 95 HA 0.05 0.04 0.97 -0.75 4.18 4.49 2wleA1 ILE 95 HB 0.07 -0.05 0.08 -0.04 1.89 1.95 2wleA1 ILE 95 HG12 0.05 0.07 -0.44 -0.04 1.49 1.14 2wleA1 ILE 95 HG13 0.06 0.04 -0.28 -0.04 1.21 0.98 2wleA1 ILE 95 HG23 0.05 0.01 -0.16 -0.04 0.93 0.78 2wleA1 ILE 95 HD13 0.05 -0.02 -0.16 -0.04 0.88 0.70 2wleA1 ALA 96 H 0.02 0.21 0.06 -0.55 8.40 8.14 2wleA1 ALA 96 HA 0.05 0.12 0.49 -0.75 4.34 4.25 2wleA1 ALA 96 HB3 -0.20 0.00 0.02 -0.04 1.41 1.19 2wleA1 GLU 97 H -0.07 0.18 0.12 -0.55 8.60 8.29 2wleA1 GLU 97 HA -0.01 0.06 0.32 -0.75 4.29 3.91 2wleA1 GLU 97 HB2 0.01 0.14 0.01 -0.04 2.09 2.20 2wleA1 GLU 97 HB3 0.03 0.06 0.21 -0.04 1.99 2.25 2wleA1 GLU 97 HG2 -0.04 0.07 0.05 -0.04 2.34 2.38 2wleA1 GLU 97 HG3 -0.06 -0.11 -0.15 -0.04 2.34 1.98 2wleA1 LYS 98 H 0.02 0.01 -0.37 -0.55 8.42 7.53 2wleA1 LYS 98 HA 0.03 0.17 0.02 -0.75 4.32 3.79 2wleA1 LYS 98 HB2 0.02 0.10 -0.12 -0.04 1.87 1.82 2wleA1 LYS 98 HB3 0.02 0.06 0.15 -0.04 1.79 1.97 2wleA1 LYS 98 HG2 0.02 0.15 -0.05 -0.04 1.46 1.54 2wleA1 LYS 98 HG3 0.02 -0.17 -0.25 -0.04 1.46 1.02 2wleA1 LYS 98 HD2 0.01 0.00 -0.06 -0.04 1.69 1.61 2wleA1 LYS 98 HD3 0.01 0.03 -0.03 -0.04 1.68 1.66 2wleA1 LYS 98 HE2 0.02 -0.04 -0.04 -0.04 2.99 2.89 2wleA1 LYS 98 HE3 0.01 -0.00 -0.03 -0.04 2.99 2.93 2wleA1 GLY 99 H 0.03 0.08 -0.43 -0.55 8.43 7.56 2wleA1 GLY 99 HA2 0.02 0.19 0.66 -0.51 4.01 4.37 2wleA1 GLY 99 HA3 0.02 -0.01 0.25 -0.51 4.01 3.76 2wleA1 LYS 100 H 0.02 0.18 0.24 -0.55 8.42 8.30 2wleA1 LYS 100 HA 0.03 0.21 0.94 -0.75 4.32 4.75 2wleA1 LYS 100 HB2 0.02 0.03 0.05 -0.04 1.87 1.93 2wleA1 LYS 100 HB3 0.02 0.06 -0.03 -0.04 1.79 1.79 2wleA1 LYS 100 HG2 0.01 -0.05 -0.01 -0.04 1.46 1.37 2wleA1 LYS 100 HG3 0.01 -0.02 -0.09 -0.04 1.46 1.32 2wleA1 LYS 100 HD2 0.00 -0.02 -0.10 -0.04 1.69 1.53 2wleA1 LYS 100 HD3 0.00 0.06 -0.10 -0.04 1.68 1.61 2wleA1 LYS 100 HE2 -0.00 -0.02 -0.07 -0.04 2.99 2.86 2wleA1 LYS 100 HE3 -0.01 0.01 -0.06 -0.04 2.99 2.89 2wleA1 ILE 101 H 0.03 0.66 0.44 -0.55 8.25 8.83 2wleA1 ILE 101 HA 0.03 0.28 1.00 -0.75 4.18 4.73 2wleA1 ILE 101 HB 0.04 -0.05 0.10 -0.04 1.89 1.94 2wleA1 ILE 101 HG12 0.03 0.03 0.02 -0.04 1.49 1.53 2wleA1 ILE 101 HG13 0.04 -0.10 -0.34 -0.04 1.21 0.77 2wleA1 ILE 101 HG23 0.03 0.01 -0.18 -0.04 0.93 0.75 2wleA1 ILE 101 HD13 0.04 -0.02 -0.19 -0.04 0.88 0.67 2wleA1 SER 102 H 0.03 0.62 0.32 -0.55 8.46 8.88 2wleA1 SER 102 HA 0.04 0.20 1.13 -0.75 4.49 5.11 2wleA1 SER 102 HB2 0.02 -0.01 -0.05 -0.04 3.95 3.87 2wleA1 SER 102 HB3 0.02 0.03 0.05 -0.04 3.93 4.00 2wleA1 ILE 103 H 0.05 0.81 0.41 -0.55 8.25 8.97 2wleA1 ILE 103 HA 0.03 0.18 1.07 -0.75 4.18 4.71 2wleA1 ILE 103 HB 0.03 -0.04 0.23 -0.04 1.89 2.06 2wleA1 ILE 103 HG12 -0.00 0.04 -0.14 -0.04 1.49 1.35 2wleA1 ILE 103 HG13 0.02 -0.05 -0.29 -0.04 1.21 0.84 2wleA1 ILE 103 HG23 0.00 0.04 -0.08 -0.04 0.93 0.85 2wleA1 ILE 103 HD13 -0.05 -0.00 -0.12 -0.04 0.88 0.66 2wleA1 GLY 104 H 0.06 0.44 0.08 -0.55 8.43 8.46 2wleA1 GLY 104 HA2 0.06 -0.01 0.16 -0.51 4.01 3.71 2wleA1 GLY 104 HA3 0.08 0.02 -0.00 -0.51 4.01 3.60 2wleA1 LYS 105 H 0.08 0.06 0.12 -0.55 8.42 8.12 2wleA1 LYS 105 HA 0.08 0.19 0.33 -0.75 4.32 4.16 2wleA1 LYS 105 HB2 0.07 -0.05 0.11 -0.04 1.87 1.96 2wleA1 LYS 105 HB3 0.06 0.13 0.03 -0.04 1.79 1.98 2wleA1 LYS 105 HG2 0.06 -0.13 0.05 -0.04 1.46 1.41 2wleA1 LYS 105 HG3 0.06 -0.05 0.07 -0.04 1.46 1.49 2wleA1 LYS 105 HD2 0.03 0.07 0.02 -0.04 1.69 1.76 2wleA1 LYS 105 HD3 0.03 -0.03 0.04 -0.04 1.68 1.67 2wleA1 LYS 105 HE2 0.02 -0.02 0.03 -0.04 2.99 2.97 2wleA1 LYS 105 HE3 0.02 0.00 0.03 -0.04 2.99 3.00 2wleA1 ASP 106 H 0.09 0.60 0.12 -0.55 8.40 8.66 2wleA1 ASP 106 HA 0.12 0.27 0.11 -0.75 4.63 4.38 2wleA1 ASP 106 HB2 0.10 -0.03 -0.08 -0.04 2.71 2.66 2wleA1 ASP 106 HB3 0.22 0.00 -0.14 -0.04 2.70 2.74 2wleA1 CYS 107 H 0.11 0.09 -0.23 -0.55 8.50 7.93 2wleA1 CYS 107 HA 0.25 0.10 0.80 -0.75 4.58 4.97 2wleA1 CYS 107 HB2 0.05 -0.04 -0.02 -0.04 2.97 2.92 2wleA1 CYS 107 HB3 0.04 0.08 0.04 -0.04 2.97 3.09 2wleA1 MET 108 H -0.03 0.69 0.29 -0.55 8.47 8.87 2wleA1 MET 108 HA -0.08 0.20 0.92 -0.75 4.52 4.81 2wleA1 MET 108 HB2 -0.14 0.05 -0.16 -0.04 2.15 1.85 2wleA1 MET 108 HB3 -0.79 -0.06 0.13 -0.04 2.03 1.26 2wleA1 MET 108 HG2 -0.47 -0.05 -0.21 -0.04 2.63 1.86 2wleA1 MET 108 HG3 -0.23 0.02 -0.07 -0.04 2.56 2.25 2wleA1 MET 108 HE3 -2.05 0.01 -0.09 -0.04 2.10 -0.07 2wleA1 LEU 109 H -0.08 0.79 0.29 -0.55 8.37 8.83 2wleA1 LEU 109 HA -0.02 0.09 1.01 -0.75 4.35 4.68 2wleA1 LEU 109 HB2 -0.23 0.04 0.25 -0.04 1.64 1.67 2wleA1 LEU 109 HB3 -0.40 0.05 0.02 -0.04 1.64 1.27 2wleA1 LEU 109 HG -0.17 0.01 -0.03 -0.04 1.64 1.41 2wleA1 LEU 109 HD13 -0.09 -0.02 -0.28 -0.04 0.93 0.50 2wleA1 LEU 109 HD23 -0.55 -0.01 -0.10 -0.04 0.89 0.19 2wleA1 ALA 110 H 0.10 0.65 0.24 -0.55 8.40 8.83 2wleA1 ALA 110 HA -0.05 -0.01 0.43 -0.75 4.34 3.95 2wleA1 ALA 110 HB3 0.09 0.01 -0.06 -0.04 1.41 1.41 2wleA1 HIS 111 H -0.14 0.05 0.19 -0.55 8.41 7.97 2wleA1 HIS 111 HA 0.00 0.15 0.45 -0.75 4.63 4.48 2wleA1 HIS 111 HB2 -0.00 -0.03 0.17 -0.04 3.26 3.36 2wleA1 HIS 111 HB3 -0.03 0.06 0.12 -0.04 3.20 3.31 2wleA1 HIS 111 HD2 0.01 0.02 0.08 -0.04 6.97 7.04 2wleA1 HIS 111 HE1 0.01 0.11 0.13 -0.04 7.75 7.96 2wleA1 GLY 112 H -0.08 0.60 0.31 -0.55 8.43 8.71 2wleA1 GLY 112 HA2 -0.10 0.02 0.34 -0.51 4.01 3.76 2wleA1 GLY 112 HA3 -0.05 -0.03 0.54 -0.51 4.01 3.96 2wleA1 TYR 113 H -0.17 0.26 0.06 -0.55 8.29 7.88 2wleA1 TYR 113 HA -0.02 0.28 0.66 -0.75 4.56 4.73 2wleA1 TYR 113 HB2 0.00 -0.02 0.00 -0.04 3.06 3.01 2wleA1 TYR 113 HB3 -0.01 0.05 0.05 -0.04 2.98 3.03 2wleA1 TYR 113 HD2 0.01 0.22 -0.24 -0.04 7.15 7.10 2wleA1 TYR 113 HE2 0.02 -0.01 -0.40 -0.04 6.85 6.43 2wleA1 GLU 114 H 0.11 0.65 0.44 -0.55 8.60 9.26 2wleA1 GLU 114 HA 0.08 0.22 0.80 -0.75 4.29 4.64 2wleA1 GLU 114 HB2 0.01 0.06 -0.05 -0.04 2.09 2.07 2wleA1 GLU 114 HB3 0.04 -0.06 0.17 -0.04 1.99 2.10 2wleA1 GLU 114 HG2 0.05 0.00 -0.16 -0.04 2.34 2.19 2wleA1 GLU 114 HG3 0.02 -0.01 0.03 -0.04 2.34 2.34 2wleA1 ILE 115 H 0.12 0.65 0.34 -0.55 8.25 8.81 2wleA1 ILE 115 HA 0.07 0.30 1.14 -0.75 4.18 4.93 2wleA1 ILE 115 HB 0.09 -0.06 0.14 -0.04 1.89 2.03 2wleA1 ILE 115 HG12 0.06 0.05 -0.18 -0.04 1.49 1.38 2wleA1 ILE 115 HG13 0.20 -0.06 -0.35 -0.04 1.21 0.96 2wleA1 ILE 115 HG23 0.04 -0.01 -0.09 -0.04 0.93 0.83 2wleA1 ILE 115 HD13 -0.08 -0.01 -0.12 -0.04 0.88 0.63 2wleA1 ARG 116 H 0.05 0.71 0.34 -0.55 8.46 9.01 2wleA1 ARG 116 HA 0.05 0.27 0.98 -0.75 4.34 4.88 2wleA1 ARG 116 HB2 0.03 -0.05 0.16 -0.04 1.90 2.00 2wleA1 ARG 116 HB3 0.04 0.01 -0.10 -0.04 1.80 1.71 2wleA1 ARG 116 HG2 0.04 0.06 -0.04 -0.04 1.67 1.69 2wleA1 ARG 116 HG3 0.04 -0.12 0.05 -0.04 1.67 1.59 2wleA1 ARG 116 HD2 0.03 -0.05 -0.02 -0.04 3.22 3.13 2wleA1 ARG 116 HD3 0.02 0.34 0.10 -0.04 3.22 3.65 2wleA1 ASN 117 H 0.03 0.36 0.28 -0.55 8.53 8.66 2wleA1 ASN 117 HA 0.03 0.25 1.03 -0.75 4.76 5.30 2wleA1 ASN 117 HB2 0.02 0.12 0.10 -0.04 2.88 3.09 2wleA1 ASN 117 HB3 0.03 0.01 0.09 -0.04 2.79 2.88 2wleA1 ASN 117 HD21 0.02 0.58 0.06 -0.04 7.03 7.65 2wleA1 ASN 117 HD22 0.02 -0.04 -0.07 -0.04 7.74 7.61 2wleA1 THR 118 H 0.01 0.28 -0.10 -0.55 8.28 7.93 2wleA1 THR 118 HA -0.01 0.18 0.84 -0.75 4.39 4.64 2wleA1 THR 118 HB -0.02 0.05 -0.27 -0.04 4.32 4.05 2wleA1 THR 118 HG23 -0.03 0.02 -0.18 -0.04 1.22 1.00 2wleA1 ASP 119 H -0.03 0.23 0.14 -0.55 8.40 8.19 2wleA1 ASP 119 HA 0.01 0.19 0.77 -0.75 4.63 4.85 2wleA1 ASP 119 HB2 -0.03 0.08 0.11 -0.04 2.71 2.83 2wleA1 ASP 119 HB3 0.01 0.05 0.13 -0.04 2.70 2.85 2wleA1 MET 120 H -0.09 -0.05 -0.12 -0.55 8.47 7.67 2wleA1 MET 120 HA -0.22 -0.06 0.23 -0.75 4.52 3.72 2wleA1 MET 120 HB2 -0.05 0.35 -0.03 -0.04 2.15 2.38 2wleA1 MET 120 HB3 -0.37 -0.01 0.09 -0.04 2.03 1.70 2wleA1 MET 120 HG2 -0.05 -0.00 -0.37 -0.04 2.63 2.16 2wleA1 MET 120 HG3 -0.03 0.05 -0.13 -0.04 2.56 2.40 2wleA1 MET 120 HE3 -0.17 0.01 -0.01 -0.04 2.10 1.90 2wleA1 HIS 121 H -0.05 0.18 -0.52 -0.55 8.41 7.48 2wleA1 HIS 121 HA -0.06 0.12 0.62 -0.75 4.63 4.56 2wleA1 HIS 121 HB2 -0.05 0.00 -0.09 -0.04 3.26 3.08 2wleA1 HIS 121 HB3 -0.04 0.04 0.04 -0.04 3.20 3.20 2wleA1 HIS 121 HD2 -0.02 0.11 -0.14 -0.04 6.97 6.88 2wleA1 HIS 121 HE1 -0.01 -0.05 -0.00 -0.04 7.75 7.65 2wleA1 PRO 122 HA -0.25 0.03 0.38 -0.51 4.44 4.08 2wleA1 PRO 122 HB2 -1.00 0.02 -0.11 -0.04 2.28 1.15 2wleA1 PRO 122 HB3 -0.28 0.01 0.03 -0.04 2.02 1.73 2wleA1 PRO 122 HG2 -0.08 0.05 0.05 -0.04 2.03 2.01 2wleA1 PRO 122 HG3 0.03 0.05 0.05 -0.04 2.03 2.12 2wleA1 PRO 122 HD2 0.08 0.14 0.17 -0.04 3.68 4.02 2wleA1 PRO 122 HD3 0.00 0.14 0.18 -0.04 3.65 3.93 2wleA1 ILE 123 H -0.30 0.09 0.21 -0.55 8.25 7.70 2wleA1 ILE 123 HA -0.19 0.23 0.76 -0.75 4.18 4.22 2wleA1 ILE 123 HB -0.10 -0.09 0.11 -0.04 1.89 1.77 2wleA1 ILE 123 HG12 -0.06 0.08 0.01 -0.04 1.49 1.48 2wleA1 ILE 123 HG13 -0.08 0.02 -0.30 -0.04 1.21 0.80 2wleA1 ILE 123 HG23 -0.03 0.01 -0.11 -0.04 0.93 0.75 2wleA1 ILE 123 HD13 -0.03 0.00 -0.03 -0.04 0.88 0.78 2wleA1 TYR 124 H 0.02 0.25 0.06 -0.55 8.29 8.07 2wleA1 TYR 124 HA -0.01 0.23 0.88 -0.75 4.56 4.90 2wleA1 TYR 124 HB2 -0.01 -0.02 -0.15 -0.04 3.06 2.85 2wleA1 TYR 124 HB3 -0.00 0.11 -0.40 -0.04 2.98 2.65 2wleA1 TYR 124 HD2 -0.01 0.00 -0.20 -0.04 7.15 6.90 2wleA1 TYR 124 HE2 -0.01 0.01 -0.06 -0.04 6.85 6.75 2wleA1 SER 125 H 0.11 0.59 0.16 -0.55 8.46 8.77 2wleA1 SER 125 HA 0.05 0.15 0.74 -0.75 4.49 4.67 2wleA1 SER 125 HB2 0.04 0.11 0.09 -0.04 3.95 4.15 2wleA1 SER 125 HB3 0.05 0.03 0.16 -0.04 3.93 4.13 2wleA1 LEU 126 H 0.03 0.22 0.18 -0.55 8.37 8.26 2wleA1 LEU 126 HA 0.02 0.13 0.48 -0.75 4.35 4.23 2wleA1 LEU 126 HB2 0.02 -0.01 0.09 -0.04 1.64 1.70 2wleA1 LEU 126 HB3 0.01 0.05 0.08 -0.04 1.64 1.74 2wleA1 LEU 126 HG 0.03 0.02 0.05 -0.04 1.64 1.69 2wleA1 LEU 126 HD13 0.01 0.01 0.02 -0.04 0.93 0.93 2wleA1 LEU 126 HD23 0.02 0.01 -0.02 -0.04 0.89 0.85 2wleA1 GLU 127 H 0.02 0.01 -0.22 -0.55 8.60 7.86 2wleA1 GLU 127 HA 0.01 0.15 0.52 -0.75 4.29 4.22 2wleA1 GLU 127 HB2 0.02 -0.03 0.02 -0.04 2.09 2.05 2wleA1 GLU 127 HB3 0.01 0.06 0.06 -0.04 1.99 2.08 2wleA1 GLU 127 HG2 0.01 0.04 0.00 -0.04 2.34 2.35 2wleA1 GLU 127 HG3 0.02 -0.10 0.06 -0.04 2.34 2.27 2wleA1 ASN 128 H 0.03 -0.00 -0.26 -0.55 8.53 7.75 2wleA1 ASN 128 HA 0.01 0.25 0.78 -0.75 4.76 5.05 2wleA1 ASN 128 HB2 0.02 0.03 0.11 -0.04 2.88 3.01 2wleA1 ASN 128 HB3 0.02 0.08 -0.25 -0.04 2.79 2.59 2wleA1 ASN 128 HD21 0.03 0.02 -0.05 -0.04 7.03 7.00 2wleA1 ASN 128 HD22 0.02 0.06 -0.05 -0.04 7.74 7.73 2wleA1 GLY 129 H 0.02 0.32 0.10 -0.55 8.43 8.33 2wleA1 GLY 129 HA2 -0.01 0.04 0.30 -0.51 4.01 3.83 2wleA1 GLY 129 HA3 -0.03 0.09 0.40 -0.51 4.01 3.96 2wleA1 GLU 130 H 0.06 -0.04 -0.37 -0.55 8.60 7.71 2wleA1 GLU 130 HA 0.13 0.14 0.50 -0.75 4.29 4.30 2wleA1 GLU 130 HB2 0.07 -0.08 -0.01 -0.04 2.09 2.02 2wleA1 GLU 130 HB3 0.09 0.09 0.01 -0.04 1.99 2.14 2wleA1 GLU 130 HG2 0.04 0.13 -0.12 -0.04 2.34 2.34 2wleA1 GLU 130 HG3 0.04 -0.00 -0.02 -0.04 2.34 2.32 2wleA1 ARG 131 H 0.19 0.14 0.18 -0.55 8.46 8.41 2wleA1 ARG 131 HA -0.06 0.17 0.60 -0.75 4.34 4.28 2wleA1 ARG 131 HB2 -0.04 0.04 0.09 -0.04 1.90 1.95 2wleA1 ARG 131 HB3 -0.06 0.02 0.15 -0.04 1.80 1.86 2wleA1 ARG 131 HG2 -0.39 -0.12 -0.21 -0.04 1.67 0.92 2wleA1 ARG 131 HG3 -0.40 -0.01 0.07 -0.04 1.67 1.29 2wleA1 ARG 131 HD2 -0.33 0.04 -0.03 -0.04 3.22 2.86 2wleA1 ARG 131 HD3 -0.97 0.03 -0.05 -0.04 3.22 2.19 2wleA1 ILE 132 H -0.08 0.70 0.44 -0.55 8.25 8.76 2wleA1 ILE 132 HA 0.05 0.22 0.97 -0.75 4.18 4.67 2wleA1 ILE 132 HB 0.01 0.01 0.13 -0.04 1.89 2.01 2wleA1 ILE 132 HG12 -0.03 0.10 -0.16 -0.04 1.49 1.35 2wleA1 ILE 132 HG13 -0.03 0.03 -0.27 -0.04 1.21 0.89 2wleA1 ILE 132 HG23 0.04 0.02 -0.07 -0.04 0.93 0.87 2wleA1 ILE 132 HD13 -0.00 -0.01 -0.12 -0.04 0.88 0.70 2wleA1 ASN 133 H -0.14 0.05 0.04 -0.55 8.53 7.93 2wleA1 ASN 133 HA -0.01 0.34 0.97 -0.75 4.76 5.30 2wleA1 ASN 133 HB2 -0.04 0.06 0.14 -0.04 2.88 2.99 2wleA1 ASN 133 HB3 -0.06 -0.00 -0.02 -0.04 2.79 2.67 2wleA1 ASN 133 HD21 -0.10 0.53 0.23 -0.04 7.03 7.65 2wleA1 ASN 133 HD22 -0.06 0.00 0.07 -0.04 7.74 7.72 2wleA1 HIS 134 H 0.09 0.15 -0.25 -0.55 8.41 7.86 2wleA1 HIS 134 HA -0.03 -0.05 0.41 -0.75 4.63 4.21 2wleA1 HIS 134 HB2 -0.01 0.03 0.04 -0.04 3.26 3.28 2wleA1 HIS 134 HB3 -0.01 0.15 0.02 -0.04 3.20 3.32 2wleA1 HIS 134 HD2 -0.00 0.10 -0.07 -0.04 6.97 6.95 2wleA1 HIS 134 HE1 0.01 -0.00 0.02 -0.04 7.75 7.73 2wleA1 GLY 135 H 0.07 -0.01 0.21 -0.55 8.43 8.15 2wleA1 GLY 135 HA2 0.02 0.06 0.55 -0.51 4.01 4.13 2wleA1 GLY 135 HA3 0.02 -0.02 0.42 -0.51 4.01 3.92 2wleA1 LYS 136 H 0.02 0.46 0.35 -0.55 8.42 8.69 2wleA1 LYS 136 HA 0.02 0.08 0.85 -0.75 4.32 4.52 2wleA1 LYS 136 HB2 0.02 -0.03 -0.04 -0.04 1.87 1.78 2wleA1 LYS 136 HB3 0.02 0.04 0.07 -0.04 1.79 1.87 2wleA1 LYS 136 HG2 0.01 -0.05 0.05 -0.04 1.46 1.43 2wleA1 LYS 136 HG3 0.03 0.27 -0.43 -0.04 1.46 1.29 2wleA1 LYS 136 HD2 0.03 0.03 -0.10 -0.04 1.69 1.61 2wleA1 LYS 136 HD3 0.02 -0.03 -0.03 -0.04 1.68 1.60 2wleA1 LYS 136 HE2 0.01 -0.05 -0.01 -0.04 2.99 2.90 2wleA1 LYS 136 HE3 0.04 0.03 -0.08 -0.04 2.99 2.93 2wleA1 ASP 137 H 0.01 0.13 0.20 -0.55 8.40 8.20 2wleA1 ASP 137 HA 0.02 0.11 0.60 -0.75 4.63 4.60 2wleA1 ASP 137 HB2 0.01 -0.02 0.08 -0.04 2.71 2.74 2wleA1 ASP 137 HB3 0.01 0.09 -0.00 -0.04 2.70 2.76 2wleA1 VAL 138 H 0.02 0.36 0.42 -0.55 8.24 8.49 2wleA1 VAL 138 HA 0.02 0.32 0.86 -0.75 4.13 4.58 2wleA1 VAL 138 HB 0.03 -0.13 0.13 -0.04 2.12 2.11 2wleA1 VAL 138 HG13 0.03 0.03 -0.15 -0.04 0.97 0.84 2wleA1 VAL 138 HG23 0.03 -0.00 -0.13 -0.04 0.95 0.81 2wleA1 ILE 139 H 0.03 0.60 0.25 -0.55 8.25 8.57 2wleA1 ILE 139 HA 0.03 0.19 1.06 -0.75 4.18 4.69 2wleA1 ILE 139 HB 0.03 -0.08 0.13 -0.04 1.89 1.93 2wleA1 ILE 139 HG12 0.02 0.03 -0.15 -0.04 1.49 1.35 2wleA1 ILE 139 HG13 0.02 -0.05 -0.62 -0.04 1.21 0.52 2wleA1 ILE 139 HG23 0.03 -0.01 -0.22 -0.04 0.93 0.69 2wleA1 ILE 139 HD13 0.01 -0.00 -0.11 -0.04 0.88 0.74 2wleA1 ILE 140 H 0.03 0.82 0.31 -0.55 8.25 8.86 2wleA1 ILE 140 HA 0.04 0.07 0.98 -0.75 4.18 4.51 2wleA1 ILE 140 HB 0.02 -0.04 0.30 -0.04 1.89 2.13 2wleA1 ILE 140 HG12 0.02 0.02 -0.08 -0.04 1.49 1.40 2wleA1 ILE 140 HG13 0.02 -0.04 -0.19 -0.04 1.21 0.96 2wleA1 ILE 140 HG23 0.03 0.04 -0.09 -0.04 0.93 0.86 2wleA1 ILE 140 HD13 -0.01 -0.00 -0.09 -0.04 0.88 0.73 2wleA1 GLY 141 H 0.06 0.52 0.09 -0.55 8.43 8.56 2wleA1 GLY 141 HA2 0.06 -0.02 0.27 -0.51 4.01 3.82 2wleA1 GLY 141 HA3 0.08 0.08 0.17 -0.51 4.01 3.83 2wleA1 ASN 142 H 0.10 0.09 0.13 -0.55 8.53 8.31 2wleA1 ASN 142 HA 0.14 0.06 0.55 -0.75 4.76 4.75 2wleA1 ASN 142 HB2 0.15 0.00 0.11 -0.04 2.88 3.10 2wleA1 ASN 142 HB3 0.15 0.13 0.07 -0.04 2.79 3.09 2wleA1 ASN 142 HD21 0.04 0.01 0.04 -0.04 7.03 7.09 2wleA1 ASN 142 HD22 0.06 0.06 0.06 -0.04 7.74 7.88 2wleA1 HIS 143 H 0.24 0.85 0.07 -0.55 8.41 9.02 2wleA1 HIS 143 HA 0.28 0.45 0.30 -0.75 4.63 4.90 2wleA1 HIS 143 HB2 0.16 -0.04 -0.15 -0.04 3.26 3.19 2wleA1 HIS 143 HB3 -0.01 -0.05 0.08 -0.04 3.20 3.17 2wleA1 HIS 143 HD2 -1.11 -0.10 0.11 -0.04 6.97 5.83 2wleA1 HIS 143 HE1 -0.98 -0.10 -0.05 -0.04 7.75 6.57 2wleA1 VAL 144 H 0.24 0.12 -0.15 -0.55 8.24 7.91 2wleA1 VAL 144 HA 0.29 0.22 1.02 -0.75 4.13 4.91 2wleA1 VAL 144 HB 0.09 -0.05 -0.05 -0.04 2.12 2.07 2wleA1 VAL 144 HG13 0.00 -0.00 -0.28 -0.04 0.97 0.64 2wleA1 VAL 144 HG23 0.11 -0.02 -0.30 -0.04 0.95 0.70 2wleA1 TRP 145 H -0.11 0.78 0.34 -0.55 7.97 8.44 2wleA1 TRP 145 HA -0.59 0.27 1.00 -0.75 4.62 4.55 2wleA1 TRP 145 HB2 -2.77 0.01 -0.05 -0.04 3.23 0.37 2wleA1 TRP 145 HB3 -1.31 -0.03 0.19 -0.04 3.23 2.05 2wleA1 TRP 145 HD1 -0.41 0.29 -0.12 -0.04 7.22 6.95 2wleA1 TRP 145 HE1 -0.24 -0.05 -0.16 -0.04 10.20 9.71 2wleA1 TRP 145 HE3 -0.69 -0.02 -0.07 -0.04 7.59 6.77 2wleA1 TRP 145 HZ2 -0.14 -0.04 -0.04 -0.04 7.44 7.19 2wleA1 TRP 145 HZ3 -0.03 -0.02 -0.03 -0.04 7.13 7.01 2wleA1 TRP 145 HH2 -0.07 -0.01 -0.03 -0.04 7.19 7.03 2wleA1 LEU 146 H 0.06 0.50 0.28 -0.55 8.37 8.66 2wleA1 LEU 146 HA -0.19 0.07 0.99 -0.75 4.35 4.46 2wleA1 LEU 146 HB2 -0.03 -0.05 0.23 -0.04 1.64 1.75 2wleA1 LEU 146 HB3 -0.01 0.14 0.05 -0.04 1.64 1.78 2wleA1 LEU 146 HG -0.05 0.04 -0.04 -0.04 1.64 1.55 2wleA1 LEU 146 HD13 -0.07 -0.00 -0.21 -0.04 0.93 0.61 2wleA1 LEU 146 HD23 -0.04 -0.01 -0.09 -0.04 0.89 0.71 2wleA1 GLY 147 H -0.40 0.71 0.19 -0.55 8.43 8.39 2wleA1 GLY 147 HA2 -0.13 -0.01 0.43 -0.51 4.01 3.79 2wleA1 GLY 147 HA3 -0.29 -0.00 0.31 -0.51 4.01 3.51 2wleA1 ARG 148 H -0.05 0.03 0.14 -0.55 8.46 8.03 2wleA1 ARG 148 HA -0.01 0.23 0.34 -0.75 4.34 4.15 2wleA1 ARG 148 HB2 -0.08 -0.07 0.11 -0.04 1.90 1.83 2wleA1 ARG 148 HB3 -0.07 0.07 0.02 -0.04 1.80 1.79 2wleA1 ARG 148 HG2 0.03 -0.08 0.13 -0.04 1.67 1.71 2wleA1 ARG 148 HG3 0.03 0.01 0.07 -0.04 1.67 1.74 2wleA1 ARG 148 HD2 0.05 0.17 0.06 -0.04 3.22 3.46 2wleA1 ARG 148 HD3 0.06 -0.06 0.07 -0.04 3.22 3.25 2wleA1 ASN 149 H -0.05 0.61 0.26 -0.55 8.53 8.80 2wleA1 ASN 149 HA -0.09 0.29 0.33 -0.75 4.76 4.54 2wleA1 ASN 149 HB2 -0.90 0.02 -0.13 -0.04 2.88 1.83 2wleA1 ASN 149 HB3 -0.26 0.02 0.16 -0.04 2.79 2.68 2wleA1 ASN 149 HD21 -0.04 -0.02 -0.07 -0.04 7.03 6.86 2wleA1 ASN 149 HD22 -0.47 -0.01 -0.20 -0.04 7.74 7.02 2wleA1 VAL 150 H -0.01 0.13 -0.25 -0.55 8.24 7.56 2wleA1 VAL 150 HA -0.03 0.28 0.88 -0.75 4.13 4.50 2wleA1 VAL 150 HB -0.01 -0.04 -0.03 -0.04 2.12 2.00 2wleA1 VAL 150 HG13 -0.02 0.00 -0.20 -0.04 0.97 0.71 2wleA1 VAL 150 HG23 -0.10 -0.02 -0.28 -0.04 0.95 0.52 2wleA1 THR 151 H 0.02 0.63 0.30 -0.55 8.28 8.69 2wleA1 THR 151 HA 0.05 0.23 1.12 -0.75 4.39 5.04 2wleA1 THR 151 HB 0.05 -0.05 0.16 -0.04 4.32 4.45 2wleA1 THR 151 HG23 0.05 -0.02 -0.16 -0.04 1.22 1.06 2wleA1 ILE 152 H 0.06 0.89 0.44 -0.55 8.25 9.09 2wleA1 ILE 152 HA 0.05 0.10 1.00 -0.75 4.18 4.58 2wleA1 ILE 152 HB 0.04 -0.09 0.25 -0.04 1.89 2.06 2wleA1 ILE 152 HG12 0.04 0.00 -0.23 -0.04 1.49 1.26 2wleA1 ILE 152 HG13 0.02 -0.03 -0.10 -0.04 1.21 1.05 2wleA1 ILE 152 HG23 0.03 0.03 -0.10 -0.04 0.93 0.85 2wleA1 ILE 152 HD13 0.01 0.02 -0.17 -0.04 0.88 0.71 2wleA1 LEU 153 H 0.06 0.55 0.26 -0.55 8.37 8.69 2wleA1 LEU 153 HA 0.05 0.11 0.74 -0.75 4.35 4.49 2wleA1 LEU 153 HB2 0.09 0.07 0.20 -0.04 1.64 1.95 2wleA1 LEU 153 HB3 0.05 -0.14 0.17 -0.04 1.64 1.69 2wleA1 LEU 153 HG 0.08 0.04 -0.13 -0.04 1.64 1.59 2wleA1 LEU 153 HD13 0.08 -0.02 -0.05 -0.04 0.93 0.89 2wleA1 LEU 153 HD23 0.05 0.01 -0.13 -0.04 0.89 0.78 2wleA1 LYS 154 H 0.04 -0.01 0.09 -0.55 8.42 7.98 2wleA1 LYS 154 HA 0.03 0.13 0.42 -0.75 4.32 4.14 2wleA1 LYS 154 HB2 0.02 -0.00 0.13 -0.04 1.87 1.98 2wleA1 LYS 154 HB3 0.02 -0.15 -0.32 -0.04 1.79 1.30 2wleA1 LYS 154 HG2 0.03 -0.07 0.02 -0.04 1.46 1.39 2wleA1 LYS 154 HG3 0.03 0.06 -0.16 -0.04 1.46 1.35 2wleA1 LYS 154 HD2 0.02 0.07 -0.12 -0.04 1.69 1.62 2wleA1 LYS 154 HD3 0.01 -0.17 -0.13 -0.04 1.68 1.35 2wleA1 LYS 154 HE2 0.02 0.04 -0.08 -0.04 2.99 2.93 2wleA1 LYS 154 HE3 0.00 0.03 -0.20 -0.04 2.99 2.78 2wleA1 GLY 155 H 0.02 0.44 -0.00 -0.55 8.43 8.34 2wleA1 GLY 155 HA2 0.02 0.05 0.20 -0.51 4.01 3.77 2wleA1 GLY 155 HA3 0.02 0.02 0.24 -0.51 4.01 3.78 2wleA1 VAL 156 H 0.02 0.31 -0.42 -0.55 8.24 7.60 2wleA1 VAL 156 HA 0.00 -0.02 0.19 -0.75 4.13 3.55 2wleA1 VAL 156 HB 0.03 0.09 -0.04 -0.04 2.12 2.16 2wleA1 VAL 156 HG13 0.05 -0.03 -0.41 -0.04 0.97 0.54 2wleA1 VAL 156 HG23 0.02 0.04 -0.53 -0.04 0.95 0.43 2wleA1 CYS 157 H 0.02 0.14 0.24 -0.55 8.50 8.35 2wleA1 CYS 157 HA 0.03 0.00 0.90 -0.75 4.58 4.76 2wleA1 CYS 157 HB2 0.02 0.00 0.21 -0.04 2.97 3.16 2wleA1 CYS 157 HB3 0.03 0.00 0.02 -0.04 2.97 2.98 2wleA1 ILE 158 H 0.05 0.75 0.36 -0.55 8.25 8.86 2wleA1 ILE 158 HA 0.10 0.18 0.96 -0.75 4.18 4.66 2wleA1 ILE 158 HB 0.04 -0.15 0.18 -0.04 1.89 1.92 2wleA1 ILE 158 HG12 0.06 0.04 -0.19 -0.04 1.49 1.36 2wleA1 ILE 158 HG13 0.04 -0.01 -0.22 -0.04 1.21 0.98 2wleA1 ILE 158 HG23 0.00 0.07 -0.12 -0.04 0.93 0.84 2wleA1 ILE 158 HD13 0.00 -0.00 -0.11 -0.04 0.88 0.72 2wleA1 PRO 159 HA 0.06 0.01 0.40 -0.51 4.44 4.40 2wleA1 PRO 159 HB2 0.06 0.13 -0.35 -0.04 2.28 2.08 2wleA1 PRO 159 HB3 0.06 0.06 -0.18 -0.04 2.02 1.92 2wleA1 PRO 159 HG2 0.09 0.11 -0.54 -0.04 2.03 1.65 2wleA1 PRO 159 HG3 0.09 0.14 -0.46 -0.04 2.03 1.76 2wleA1 PRO 159 HD2 0.06 0.08 0.05 -0.04 3.68 3.82 2wleA1 PRO 159 HD3 0.13 0.24 0.15 -0.04 3.65 4.13 2wleA1 ASN 160 H 0.08 0.07 0.13 -0.55 8.53 8.27 2wleA1 ASN 160 HA 0.13 0.17 0.42 -0.75 4.76 4.73 2wleA1 ASN 160 HB2 0.12 -0.00 0.12 -0.04 2.88 3.07 2wleA1 ASN 160 HB3 0.19 0.09 0.06 -0.04 2.79 3.09 2wleA1 ASN 160 HD21 0.06 -0.02 0.06 -0.04 7.03 7.09 2wleA1 ASN 160 HD22 0.08 0.07 0.06 -0.04 7.74 7.91 2wleA1 ASN 161 H 0.19 0.55 0.17 -0.55 8.53 8.90 2wleA1 ASN 161 HA 0.16 0.36 0.53 -0.75 4.76 5.06 2wleA1 ASN 161 HB2 -0.28 -0.02 -0.01 -0.04 2.88 2.53 2wleA1 ASN 161 HB3 -0.02 -0.01 0.10 -0.04 2.79 2.82 2wleA1 ASN 161 HD21 -0.17 0.10 0.44 -0.04 7.03 7.35 2wleA1 ASN 161 HD22 -0.10 -0.03 0.20 -0.04 7.74 7.77 2wleA1 VAL 162 H 0.22 0.21 0.14 -0.55 8.24 8.26 2wleA1 VAL 162 HA 0.06 0.26 1.06 -0.75 4.13 4.75 2wleA1 VAL 162 HB 0.02 -0.01 -0.06 -0.04 2.12 2.03 2wleA1 VAL 162 HG13 -0.13 -0.01 -0.26 -0.04 0.97 0.53 2wleA1 VAL 162 HG23 0.01 -0.01 -0.29 -0.04 0.95 0.61 2wleA1 VAL 163 H -0.06 0.63 0.38 -0.55 8.24 8.64 2wleA1 VAL 163 HA -0.35 0.25 1.06 -0.75 4.13 4.33 2wleA1 VAL 163 HB -0.22 -0.07 0.16 -0.04 2.12 1.95 2wleA1 VAL 163 HG13 -0.93 -0.01 -0.15 -0.04 0.97 -0.15 2wleA1 VAL 163 HG23 0.01 0.01 -0.16 -0.04 0.95 0.77 2wleA1 VAL 164 H -0.36 0.79 0.38 -0.55 8.24 8.49 2wleA1 VAL 164 HA -0.24 0.20 1.11 -0.75 4.13 4.45 2wleA1 VAL 164 HB -0.19 -0.10 0.24 -0.04 2.12 2.03 2wleA1 VAL 164 HG13 -0.12 0.06 -0.11 -0.04 0.97 0.76 2wleA1 VAL 164 HG23 -0.14 -0.00 -0.13 -0.04 0.95 0.64 2wleA1 GLY 165 H -0.21 0.69 0.31 -0.55 8.43 8.67 2wleA1 GLY 165 HA2 -0.30 -0.04 0.38 -0.51 4.01 3.54 2wleA1 GLY 165 HA3 -0.17 0.03 0.35 -0.51 4.01 3.71 2wleA1 SER 166 H -0.14 0.04 0.18 -0.55 8.46 8.00 2wleA1 SER 166 HA -0.13 0.14 0.12 -0.75 4.49 3.87 2wleA1 SER 166 HB2 -0.03 0.14 0.06 -0.04 3.95 4.08 2wleA1 SER 166 HB3 -0.08 -0.22 0.19 -0.04 3.93 3.78 2wleA1 HIS 167 H -0.20 0.68 0.05 -0.55 8.41 8.39 2wleA1 HIS 167 HA -0.01 0.39 0.42 -0.75 4.63 4.68 2wleA1 HIS 167 HB2 -0.02 0.16 -0.16 -0.04 3.26 3.20 2wleA1 HIS 167 HB3 -0.01 -0.07 0.18 -0.04 3.20 3.26 2wleA1 HIS 167 HD2 -0.02 -0.07 -0.20 -0.04 6.97 6.64 2wleA1 HIS 167 HE1 -0.00 -0.03 -0.02 -0.04 7.75 7.65 2wleA1 THR 168 H -0.02 0.28 -0.40 -0.55 8.28 7.59 2wleA1 THR 168 HA 0.04 0.05 0.54 -0.75 4.39 4.27 2wleA1 THR 168 HB -0.04 -0.02 -0.03 -0.04 4.32 4.19 2wleA1 THR 168 HG23 0.01 0.03 -0.21 -0.04 1.22 1.01 2wleA1 VAL 169 H 0.09 0.19 0.18 -0.55 8.24 8.15 2wleA1 VAL 169 HA 0.07 0.25 1.01 -0.75 4.13 4.71 2wleA1 VAL 169 HB 0.13 -0.07 0.16 -0.04 2.12 2.30 2wleA1 VAL 169 HG13 0.12 -0.02 -0.15 -0.04 0.97 0.87 2wleA1 VAL 169 HG23 0.06 0.03 -0.05 -0.04 0.95 0.94 2wleA1 LEU 170 H 0.08 0.77 0.33 -0.55 8.37 9.00 2wleA1 LEU 170 HA 0.02 0.10 1.01 -0.75 4.35 4.72 2wleA1 LEU 170 HB2 0.05 -0.03 0.17 -0.04 1.64 1.79 2wleA1 LEU 170 HB3 0.05 0.09 0.02 -0.04 1.64 1.76 2wleA1 LEU 170 HG 0.02 0.05 -0.12 -0.04 1.64 1.55 2wleA1 LEU 170 HD13 0.05 0.01 -0.10 -0.04 0.93 0.85 2wleA1 LEU 170 HD23 0.05 0.01 -0.26 -0.04 0.89 0.64 2wleA1 TYR 171 H -0.40 0.07 0.20 -0.55 8.29 7.61 2wleA1 TYR 171 HA 0.02 0.00 0.68 -0.75 4.56 4.50 2wleA1 TYR 171 HB2 0.00 0.00 0.04 -0.04 3.06 3.06 2wleA1 TYR 171 HB3 0.01 0.00 -0.00 -0.04 2.98 2.95 2wleA1 TYR 171 HD2 0.01 0.03 -0.09 -0.04 7.15 7.05 2wleA1 TYR 171 HE2 0.01 -0.03 0.12 -0.04 6.85 6.91 2wleA1 LYS 172 H -0.52 0.04 0.19 -0.55 8.42 7.57 2wleA1 LYS 172 HA -0.11 0.24 0.92 -0.75 4.32 4.62 2wleA1 LYS 172 HB2 -0.56 -0.04 0.08 -0.04 1.87 1.30 2wleA1 LYS 172 HB3 -0.32 0.15 0.03 -0.04 1.79 1.60 2wleA1 LYS 172 HG2 -0.05 0.06 -0.00 -0.04 1.46 1.43 2wleA1 LYS 172 HG3 0.05 -0.09 -0.21 -0.04 1.46 1.17 2wleA1 LYS 172 HD2 -0.09 -0.01 0.01 -0.04 1.69 1.56 2wleA1 LYS 172 HD3 -0.13 0.04 0.02 -0.04 1.68 1.57 2wleA1 LYS 172 HE2 0.02 0.02 -0.00 -0.04 2.99 2.98 2wleA1 LYS 172 HE3 0.14 -0.02 -0.02 -0.04 2.99 3.05 2wleA1 SER 173 H -0.13 0.13 0.16 -0.55 8.46 8.07 2wleA1 SER 173 HA 0.00 0.07 0.56 -0.75 4.49 4.37 2wleA1 SER 173 HB2 -0.07 -0.02 0.13 -0.04 3.95 3.94 2wleA1 SER 173 HB3 -0.01 0.17 0.18 -0.04 3.93 4.22 2wleA1 PHE 174 H 0.17 0.59 0.40 -0.55 8.34 8.95 2wleA1 PHE 174 HA -0.03 0.14 0.81 -0.75 4.62 4.78 2wleA1 PHE 174 HB2 -0.03 0.04 0.11 -0.04 3.15 3.23 2wleA1 PHE 174 HB3 -0.02 -0.10 0.10 -0.04 3.06 3.00 2wleA1 PHE 174 HD2 -0.05 -0.04 -0.03 -0.04 7.28 7.11 2wleA1 PHE 174 HE2 -0.10 -0.08 -0.04 -0.04 7.38 7.12 2wleA1 PHE 174 HZ -0.10 0.15 -0.41 -0.04 7.32 6.92 2wleA1 LYS 175 H 0.13 0.05 0.18 -0.55 8.42 8.23 2wleA1 LYS 175 HA 0.06 0.22 0.93 -0.75 4.32 4.78 2wleA1 LYS 175 HB2 0.04 -0.02 0.07 -0.04 1.87 1.92 2wleA1 LYS 175 HB3 0.03 0.02 0.04 -0.04 1.79 1.84 2wleA1 LYS 175 HG2 0.02 0.04 -0.05 -0.04 1.46 1.42 2wleA1 LYS 175 HG3 -0.00 -0.03 -0.23 -0.04 1.46 1.15 2wleA1 LYS 175 HD2 -0.00 -0.00 -0.02 -0.04 1.69 1.62 2wleA1 LYS 175 HD3 0.01 0.00 -0.01 -0.04 1.68 1.64 2wleA1 LYS 175 HE2 -0.01 0.01 -0.05 -0.04 2.99 2.89 2wleA1 LYS 175 HE3 -0.01 -0.00 -0.02 -0.04 2.99 2.92 2wleA1 GLU 176 H 0.13 -0.06 0.11 -0.55 8.60 8.24 2wleA1 GLU 176 HA 0.05 0.15 0.51 -0.75 4.29 4.25 2wleA1 GLU 176 HB2 0.07 -0.06 0.11 -0.04 2.09 2.17 2wleA1 GLU 176 HB3 0.08 -0.07 0.16 -0.04 1.99 2.11 2wleA1 GLU 176 HG2 0.03 -0.09 -0.03 -0.04 2.34 2.21 2wleA1 GLU 176 HG3 0.03 0.40 -0.22 -0.04 2.34 2.51 2wleA1 PRO 177 HA 0.05 0.16 0.51 -0.51 4.44 4.65 2wleA1 PRO 177 HB2 0.07 0.08 0.07 -0.04 2.28 2.45 2wleA1 PRO 177 HB3 0.06 -0.09 0.14 -0.04 2.02 2.09 2wleA1 PRO 177 HG2 0.05 0.03 0.05 -0.04 2.03 2.11 2wleA1 PRO 177 HG3 0.05 0.00 0.11 -0.04 2.03 2.15 2wleA1 PRO 177 HD2 0.04 0.02 0.24 -0.04 3.68 3.94 2wleA1 PRO 177 HD3 0.05 0.26 0.34 -0.04 3.65 4.26 2wleA1 ASN 178 H 0.04 0.47 0.23 -0.55 8.53 8.72 2wleA1 ASN 178 HA 0.02 0.30 0.57 -0.75 4.76 4.90 2wleA1 ASN 178 HB2 0.03 0.04 0.02 -0.04 2.88 2.93 2wleA1 ASN 178 HB3 0.02 0.09 0.30 -0.04 2.79 3.16 2wleA1 ASN 178 HD21 0.07 -0.02 -0.03 -0.04 7.03 7.01 2wleA1 ASN 178 HD22 0.05 -0.03 -0.06 -0.04 7.74 7.65 2wleA1 CYS 179 H 0.01 0.22 0.14 -0.55 8.50 8.32 2wleA1 CYS 179 HA -0.01 0.13 0.90 -0.75 4.58 4.85 2wleA1 CYS 179 HB2 -0.04 0.08 0.22 -0.04 2.97 3.19 2wleA1 CYS 179 HB3 -0.01 0.03 -0.18 -0.04 2.97 2.76 2wleA1 VAL 180 H -0.06 0.61 0.38 -0.55 8.24 8.62 2wleA1 VAL 180 HA -0.14 0.25 1.08 -0.75 4.13 4.56 2wleA1 VAL 180 HB -0.08 -0.10 0.12 -0.04 2.12 2.01 2wleA1 VAL 180 HG13 -0.17 0.00 -0.11 -0.04 0.97 0.66 2wleA1 VAL 180 HG23 -0.06 0.01 -0.08 -0.04 0.95 0.79 2wleA1 ILE 181 H -0.21 0.68 0.41 -0.55 8.25 8.58 2wleA1 ILE 181 HA -0.22 0.25 1.05 -0.75 4.18 4.51 2wleA1 ILE 181 HB -0.34 0.01 0.13 -0.04 1.89 1.66 2wleA1 ILE 181 HG12 -0.89 -0.03 -0.23 -0.04 1.49 0.30 2wleA1 ILE 181 HG13 -0.40 -0.05 -0.46 -0.04 1.21 0.27 2wleA1 ILE 181 HG23 -0.39 -0.01 -0.26 -0.04 0.93 0.24 2wleA1 ILE 181 HD13 -0.88 0.01 -0.12 -0.04 0.88 -0.15 2wleA1 ALA 182 H -0.09 0.77 0.40 -0.55 8.40 8.93 2wleA1 ALA 182 HA -0.07 0.10 0.57 -0.75 4.34 4.18 2wleA1 ALA 182 HB3 -0.08 -0.01 -0.01 -0.04 1.41 1.27 2wleA1 GLY 183 H -0.01 0.10 0.10 -0.55 8.43 8.08 2wleA1 GLY 183 HA2 0.01 -0.01 0.30 -0.51 4.01 3.81 2wleA1 GLY 183 HA3 0.02 0.17 0.41 -0.51 4.01 4.10 2wleA1 SER 184 H 0.03 0.19 0.13 -0.55 8.46 8.27 2wleA1 SER 184 HA 0.11 -0.07 0.49 -0.75 4.49 4.27 2wleA1 SER 184 HB2 0.05 0.03 0.03 -0.04 3.95 4.02 2wleA1 SER 184 HB3 0.02 -0.02 0.12 -0.04 3.93 4.02 2wleA1 PRO 185 HA 0.18 0.06 0.38 -0.51 4.44 4.55 2wleA1 PRO 185 HB2 0.28 0.14 -0.05 -0.04 2.28 2.61 2wleA1 PRO 185 HB3 0.31 -0.02 0.13 -0.04 2.02 2.40 2wleA1 PRO 185 HG2 0.09 0.04 0.05 -0.04 2.03 2.17 2wleA1 PRO 185 HG3 0.05 0.01 0.08 -0.04 2.03 2.12 2wleA1 PRO 185 HD2 0.06 0.08 0.11 -0.04 3.68 3.89 2wleA1 PRO 185 HD3 0.04 0.12 0.41 -0.04 3.65 4.17 2wleA1 ALA 186 H 0.38 0.03 0.16 -0.55 8.40 8.43 2wleA1 ALA 186 HA 0.10 0.27 0.31 -0.75 4.34 4.27 2wleA1 ALA 186 HB3 0.11 0.00 0.09 -0.04 1.41 1.57 2wleA1 LYS 187 H 0.05 0.61 0.34 -0.55 8.42 8.86 2wleA1 LYS 187 HA 0.31 0.08 0.71 -0.75 4.32 4.67 2wleA1 LYS 187 HB2 0.09 -0.02 0.08 -0.04 1.87 1.97 2wleA1 LYS 187 HB3 0.10 0.03 -0.19 -0.04 1.79 1.69 2wleA1 LYS 187 HG2 0.05 0.19 0.00 -0.04 1.46 1.67 2wleA1 LYS 187 HG3 0.03 -0.05 -0.17 -0.04 1.46 1.22 2wleA1 LYS 187 HD2 0.04 0.00 -0.06 -0.04 1.69 1.63 2wleA1 LYS 187 HD3 0.04 -0.02 -0.08 -0.04 1.68 1.58 2wleA1 LYS 187 HE2 0.02 -0.01 -0.06 -0.04 2.99 2.90 2wleA1 LYS 187 HE3 0.01 -0.02 -0.10 -0.04 2.99 2.85 2wleA1 ILE 188 H 0.14 0.11 0.17 -0.55 8.25 8.12 2wleA1 ILE 188 HA -0.12 0.18 0.73 -0.75 4.18 4.22 2wleA1 ILE 188 HB 0.04 -0.01 0.16 -0.04 1.89 2.03 2wleA1 ILE 188 HG12 -0.07 0.07 0.01 -0.04 1.49 1.45 2wleA1 ILE 188 HG13 0.12 -0.06 0.10 -0.04 1.21 1.33 2wleA1 ILE 188 HG23 -0.02 0.01 -0.14 -0.04 0.93 0.73 2wleA1 ILE 188 HD13 0.12 -0.02 0.06 -0.04 0.88 1.00 2wleA1 VAL 189 H -0.07 0.68 0.48 -0.55 8.24 8.78 2wleA1 VAL 189 HA -0.02 0.17 0.74 -0.75 4.13 4.27 2wleA1 VAL 189 HB -0.05 0.03 -0.02 -0.04 2.12 2.04 2wleA1 VAL 189 HG13 -0.07 -0.01 -0.21 -0.04 0.97 0.64 2wleA1 VAL 189 HG23 -0.02 -0.01 -0.00 -0.04 0.95 0.88 2wleA1 LYS 190 H -0.04 0.20 0.21 -0.55 8.42 8.24 2wleA1 LYS 190 HA -0.01 0.10 0.61 -0.75 4.32 4.26 2wleA1 LYS 190 HB2 -0.03 0.13 -0.13 -0.04 1.87 1.80 2wleA1 LYS 190 HB3 -0.04 -0.14 0.06 -0.04 1.79 1.62 2wleA1 LYS 190 HG2 -0.01 -0.05 -0.07 -0.04 1.46 1.29 2wleA1 LYS 190 HG3 -0.00 0.16 -0.24 -0.04 1.46 1.34 2wleA1 LYS 190 HD2 -0.00 0.02 0.10 -0.04 1.69 1.76 2wleA1 LYS 190 HD3 -0.01 0.03 0.10 -0.04 1.68 1.77 2wleA1 LYS 190 HE2 -0.00 -0.04 0.00 -0.04 2.99 2.91 2wleA1 LYS 190 HE3 0.01 0.01 -0.03 -0.04 2.99 2.94 2wleA1 GLU 191 H -0.00 0.16 0.15 -0.55 8.60 8.37 2wleA1 GLU 191 HA -0.00 0.18 1.01 -0.75 4.29 4.73 2wleA1 GLU 191 HB2 0.01 -0.01 0.08 -0.04 2.09 2.13 2wleA1 GLU 191 HB3 0.01 0.04 0.11 -0.04 1.99 2.12 2wleA1 GLU 191 HG2 0.01 0.05 -0.00 -0.04 2.34 2.36 2wleA1 GLU 191 HG3 0.01 -0.08 -0.17 -0.04 2.34 2.05 2wleA1 ASN 192 H 0.02 0.26 0.28 -0.55 8.53 8.53 2wleA1 ASN 192 HA 0.02 0.07 0.46 -0.75 4.76 4.56 2wleA1 ASN 192 HB2 0.02 -0.08 -0.47 -0.04 2.88 2.31 2wleA1 ASN 192 HB3 0.02 -0.00 0.30 -0.04 2.79 3.06 2wleA1 ASN 192 HD21 0.03 -0.02 0.03 -0.04 7.03 7.02 2wleA1 ASN 192 HD22 0.02 -0.01 0.05 -0.04 7.74 7.76 2wleA1 ILE 193 H 0.02 0.67 0.17 -0.55 8.25 8.56 2wleA1 ILE 193 HA 0.02 0.17 0.90 -0.75 4.18 4.52 2wleA1 ILE 193 HB 0.06 -0.06 -0.04 -0.04 1.89 1.81 2wleA1 ILE 193 HG12 0.02 -0.08 -0.33 -0.04 1.49 1.05 2wleA1 ILE 193 HG13 0.02 0.18 -0.43 -0.04 1.21 0.95 2wleA1 ILE 193 HG23 0.02 0.02 -0.36 -0.04 0.93 0.56 2wleA1 ILE 193 HD13 0.11 0.01 -0.61 -0.04 0.88 0.36 2wleA1 VAL 194 H 0.03 0.28 0.12 -0.55 8.24 8.12 2wleA1 VAL 194 HA -0.08 0.11 0.40 -0.75 4.13 3.81 2wleA1 VAL 194 HB -0.08 0.15 0.02 -0.04 2.12 2.17 2wleA1 VAL 194 HG13 -0.02 -0.02 -0.07 -0.04 0.97 0.82 2wleA1 VAL 194 HG23 -0.41 0.04 0.00 -0.04 0.95 0.54 2wleA1 TRP 195 H -0.13 0.17 0.04 -0.55 7.97 7.51 2wleA1 TRP 195 HA 0.09 0.18 0.89 -0.75 4.62 5.02 2wleA1 TRP 195 HB2 0.28 0.04 0.04 -0.04 3.23 3.55 2wleA1 TRP 195 HB3 0.25 -0.02 -0.08 -0.04 3.23 3.33 2wleA1 TRP 195 HD1 0.01 -0.02 -0.28 -0.04 7.22 6.89 2wleA1 TRP 195 HE1 -0.20 0.35 -0.06 -0.04 10.20 10.24 2wleA1 TRP 195 HE3 -0.30 0.20 -0.46 -0.04 7.59 6.99 2wleA1 TRP 195 HZ2 -0.48 -0.10 -0.50 -0.04 7.44 6.32 2wleA1 TRP 195 HZ3 -0.35 -0.05 -0.32 -0.04 7.13 6.37 2wleA1 TRP 195 HH2 -0.28 0.09 -0.24 -0.04 7.19 6.72 2wleA1 GLY 196 H 0.33 0.23 0.12 -0.55 8.43 8.56 2wleA1 GLY 196 HA2 -0.09 0.18 0.70 -0.51 4.01 4.29 2wleA1 GLY 196 HA3 0.04 0.03 0.23 -0.51 4.01 3.80 2wleA1 ARG 197 H 0.02 0.09 0.11 -0.55 8.46 8.13 2wleA1 ARG 197 HA -0.04 0.18 0.62 -0.75 4.34 4.35 2wleA1 ARG 197 HB2 0.01 -0.05 0.10 -0.04 1.90 1.93 2wleA1 ARG 197 HB3 -0.01 0.01 -0.01 -0.04 1.80 1.75 2wleA1 ARG 197 HG2 0.14 0.04 -0.07 -0.04 1.67 1.73 2wleA1 ARG 197 HG3 0.14 -0.02 -0.07 -0.04 1.67 1.68 2wleA1 ARG 197 HD2 0.05 -0.04 -0.00 -0.04 3.22 3.19 2wleA1 ARG 197 HD3 0.03 -0.01 -0.02 -0.04 3.22 3.18 2wleA1 LYS 198 H -0.08 0.07 0.01 -0.55 8.42 7.87 2wleA1 LYS 198 HA -0.15 0.19 0.74 -0.75 4.32 4.35 2wleA1 LYS 198 HB2 -0.83 0.03 -0.01 -0.04 1.87 1.02 2wleA1 LYS 198 HB3 -0.93 -0.02 -0.01 -0.04 1.79 0.79 2wleA1 LYS 198 HG2 -0.08 -0.13 -0.04 -0.04 1.46 1.17 2wleA1 LYS 198 HG3 -0.12 0.05 -0.02 -0.04 1.46 1.33 2wleA1 LYS 198 HD2 0.20 0.01 -0.04 -0.04 1.69 1.82 2wleA1 LYS 198 HD3 -0.01 0.08 -0.22 -0.04 1.68 1.49 2wleA1 LYS 198 HE2 0.03 -0.02 -0.07 -0.04 2.99 2.89 2wleA1 LYS 198 HE3 0.10 0.01 -0.03 -0.04 2.99 3.03 2wleA1 MET 199 H -0.10 0.18 0.10 -0.55 8.47 8.10 2wleA1 MET 199 HA -0.07 0.24 0.65 -0.75 4.52 4.59 2wleA1 MET 199 HB2 0.01 0.01 0.08 -0.04 2.15 2.20 2wleA1 MET 199 HB3 0.01 0.05 0.05 -0.04 2.03 2.10 2wleA1 MET 199 HG2 -0.02 -0.01 0.07 -0.04 2.63 2.63 2wleA1 MET 199 HG3 0.01 -0.01 0.02 -0.04 2.56 2.54 2wleA1 MET 199 HE3 0.04 0.01 -0.02 -0.04 2.10 2.09 2wleA1 TYR 200 H -0.55 0.04 -0.34 -0.55 8.29 6.89 2wleA1 TYR 200 HA -0.07 0.17 0.65 -0.75 4.56 4.56 2wleA1 TYR 200 HB2 -0.11 0.02 0.15 -0.04 3.06 3.08 2wleA1 TYR 200 HB3 -0.09 -0.00 0.05 -0.04 2.98 2.90 2wleA1 TYR 200 HD2 -0.21 0.00 0.07 -0.04 7.15 6.97 2wleA1 TYR 200 HE2 -0.05 0.02 -0.00 -0.04 6.85 6.78 2wleA1 HIS 201 H -0.02 0.48 -0.67 -0.55 8.41 7.65 2wleA1 HIS 201 HA 0.05 0.07 0.62 -0.75 4.63 4.62 2wleA1 HIS 201 HB2 -0.09 0.04 -0.10 -0.04 3.26 3.08 2wleA1 HIS 201 HB3 -0.02 0.11 -0.09 -0.04 3.20 3.16 2wleA1 HIS 201 HD2 -0.20 0.01 -0.13 -0.04 6.97 6.60 2wleA1 HIS 201 HE1 0.19 -0.02 0.02 -0.04 7.75 7.90 2wleA1 SER 202 H 0.12 0.13 0.04 -0.55 8.46 8.20 2wleA1 SER 202 HA 0.06 0.08 0.28 -0.75 4.49 4.15 2wleA1 SER 202 HB2 0.05 0.02 0.03 -0.04 3.95 4.01 2wleA1 SER 202 HB3 0.06 0.02 0.10 -0.04 3.93 4.07 2wleA1 THR 203 H 0.08 0.02 -0.21 -0.55 8.28 7.62 2wleA1 THR 203 HA 0.02 0.35 0.93 -0.75 4.39 4.94 2wleA1 THR 203 HB 0.07 -0.03 0.15 -0.04 4.32 4.47 2wleA1 THR 203 HG23 0.08 0.03 -0.19 -0.04 1.22 1.11 2wleA1 MET 204 H -0.20 0.22 0.12 -0.55 8.47 8.07 2wleA1 MET 204 HA -0.11 0.14 0.36 -0.75 4.52 4.16 2wleA1 MET 204 HB2 -0.14 0.05 0.03 -0.04 2.15 2.05 2wleA1 MET 204 HB3 -0.17 0.07 0.06 -0.04 2.03 1.96 2wleA1 MET 204 HG2 -0.79 -0.09 0.05 -0.04 2.63 1.76 2wleA1 MET 204 HG3 -1.10 0.01 -0.25 -0.04 2.56 1.17 2wleA1 MET 204 HE3 -0.58 -0.00 -0.05 -0.04 2.10 1.42 2wleA1 TYR 205 H -0.17 0.04 -0.31 -0.55 8.29 7.30 2wleA1 TYR 205 HA 0.02 0.17 0.35 -0.75 4.56 4.34 2wleA1 TYR 205 HB2 -0.06 -0.02 -0.06 -0.04 3.06 2.89 2wleA1 TYR 205 HB3 -0.04 0.05 0.06 -0.04 2.98 3.01 2wleA1 TYR 205 HD2 -0.22 -0.00 -0.02 -0.04 7.15 6.87 2wleA1 TYR 205 HE2 -0.40 0.03 -0.02 -0.04 6.85 6.42 2wleA1 ASP 206 H -0.04 0.26 -0.63 -0.55 8.40 7.44 2wleA1 ASP 206 HA -0.02 0.17 0.67 -0.75 4.63 4.70 2wleA1 ASP 206 HB2 -0.06 0.13 -0.01 -0.04 2.71 2.74 2wleA1 ASP 206 HB3 0.03 0.03 0.12 -0.04 2.70 2.84 2wleA1 ASP 207 H -0.17 0.38 -0.38 -0.55 8.40 7.69 2wleA1 ASP 207 HA -0.42 0.20 0.86 -0.75 4.63 4.51 2wleA1 ASP 207 HB2 -0.30 0.05 -0.00 -0.04 2.71 2.42 2wleA1 ASP 207 HB3 -0.12 0.07 0.17 -0.04 2.70 2.78 2wleA1 PRO 208 HA -0.03 0.11 0.38 -0.51 4.44 4.39 2wleA1 PRO 208 HB2 -0.03 0.03 -0.03 -0.04 2.28 2.22 2wleA1 PRO 208 HB3 -0.01 0.07 0.08 -0.04 2.02 2.11 2wleA1 PRO 208 HG2 -0.01 -0.03 0.08 -0.04 2.03 2.04 2wleA1 PRO 208 HG3 0.01 0.08 0.07 -0.04 2.03 2.16 2wleA1 PRO 208 HD2 -0.07 0.06 0.28 -0.04 3.68 3.91 2wleA1 PRO 208 HD3 -0.06 0.32 0.10 -0.04 3.65 3.97 2wleA1 THR 209 H -0.05 0.11 -0.27 -0.55 8.28 7.52 2wleA1 THR 209 HA -0.08 0.09 0.31 -0.75 4.39 3.95 2wleA1 THR 209 HB -0.07 0.05 0.08 -0.04 4.32 4.34 2wleA1 THR 209 HG23 -0.01 0.00 0.03 -0.04 1.22 1.19 2wleA1 LEU 210 H -0.06 0.44 -0.58 -0.55 8.37 7.61 2wleA1 LEU 210 HA 0.05 0.16 0.43 -0.75 4.35 4.23 2wleA1 LEU 210 HB2 0.03 0.27 0.08 -0.04 1.64 1.98 2wleA1 LEU 210 HB3 0.09 -0.03 0.03 -0.04 1.64 1.69 2wleA1 LEU 210 HG -0.07 -0.17 -0.08 -0.04 1.64 1.28 2wleA1 LEU 210 HD13 -0.05 -0.01 -0.10 -0.04 0.93 0.73 2wleA1 LEU 210 HD23 -0.18 0.03 -0.09 -0.04 0.89 0.61 2wleA1 ASN 211 H -0.17 0.34 -0.20 -0.55 8.53 7.95 2wleA1 ASN 211 HA -1.11 0.03 0.30 -0.75 4.76 3.22 2wleA1 ASN 211 HB2 -0.23 0.03 0.08 -0.04 2.88 2.71 2wleA1 ASN 211 HB3 -0.31 -0.01 0.04 -0.04 2.79 2.47 2wleA1 ASN 211 HD21 0.00 -0.03 0.02 -0.04 7.03 6.98 2wleA1 ASN 211 HD22 -0.06 -0.02 0.03 -0.04 7.74 7.65 2wleA1 GLU 212 H -0.42 0.17 -0.28 -0.55 8.60 7.52 2wleA1 GLU 212 HA -0.36 0.08 0.31 -0.75 4.29 3.57 2wleA1 GLU 212 HB2 -0.41 -0.02 0.13 -0.04 2.09 1.75 2wleA1 GLU 212 HB3 -0.38 -0.03 0.07 -0.04 1.99 1.61 2wleA1 GLU 212 HG2 -1.07 0.07 -0.09 -0.04 2.34 1.22 2wleA1 GLU 212 HG3 -1.45 0.01 -0.22 -0.04 2.34 0.64 2wleA1 PHE 213 H -0.34 0.44 -0.78 -0.55 8.34 7.10 2wleA1 PHE 213 HA -0.10 0.15 0.88 -0.75 4.62 4.80 2wleA1 PHE 213 HB2 -0.11 0.11 0.05 -0.04 3.15 3.16 2wleA1 PHE 213 HB3 -0.06 -0.02 0.16 -0.04 3.06 3.10 2wleA1 PHE 213 HD2 -0.21 0.03 0.01 -0.04 7.28 7.07 2wleA1 PHE 213 HE2 -0.51 -0.02 -0.04 -0.04 7.38 6.77 2wleA1 PHE 213 HZ -0.43 -0.05 -0.07 -0.04 7.32 6.73 2wleA1 TYR 214 H -0.34 0.59 -0.09 -0.55 8.29 7.90 2wleA1 TYR 214 HA 0.03 0.13 0.26 -0.75 4.56 4.22 2wleA1 TYR 214 HB2 0.04 -0.04 0.05 -0.04 3.06 3.07 2wleA1 TYR 214 HB3 -0.00 0.13 -0.20 -0.04 2.98 2.86 2wleA1 TYR 214 HD2 0.01 0.02 -0.12 -0.04 7.15 7.01 2wleA1 TYR 214 HE2 0.01 0.02 -0.18 -0.04 6.85 6.65