============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 16 rings ring int. center anis. iso. PHE 2 1.000 -59.782 -13.749 -2.809 -99.200 -91.000 HIS 43 0.900 -73.522 -2.210 -28.825 -99.200 -91.000 HIS 63 0.900 -69.755 -10.422 -23.505 -99.200 -91.000 PHE 68 1.000 -67.334 -2.142 -11.464 -99.200 -91.000 TYR 76 0.840 -69.611 -11.295 -9.931 -99.200 -91.000 TYR 84 0.840 -50.471 -0.448 -13.585 -99.200 -91.000 HIS 86 0.900 -59.939 -0.738 -17.199 -99.200 -91.000 PHE 104 1.000 -57.607 -11.666 -16.949 -99.200 -91.000 HIS 106 0.900 -50.410 -9.074 -8.753 -99.200 -91.000 TRP 107 1.040 -50.952 -13.629 -10.322 -99.200 -91.000 TRP6 107 1.020 -49.780 -13.306 -8.296 -99.200 -91.000 TYR 117 0.840 -64.189 -0.809 -29.891 -99.200 -91.000 PHE 124 1.000 -59.091 -7.147 -31.438 -99.200 -91.000 TYR 128 0.840 -56.870 -16.140 -27.155 -99.200 -91.000 TRP 138 1.040 -55.104 -13.252 -11.852 -99.200 -91.000 TRP6 138 1.020 -55.131 -12.967 -9.505 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2wmyE1 MET 5 HA -0.17 -0.05 0.20 -0.75 4.52 3.75 2wmyE1 MET 5 HB2 -0.10 -0.00 0.06 -0.04 2.15 2.06 2wmyE1 MET 5 HB3 -0.22 -0.11 0.11 -0.04 2.03 1.76 2wmyE1 MET 5 HG2 -0.34 -0.00 -0.01 -0.04 2.63 2.24 2wmyE1 MET 5 HG3 -0.79 0.03 -0.12 -0.04 2.56 1.63 2wmyE1 MET 5 HE3 -0.18 -0.00 -0.00 -0.04 2.10 1.88 2wmyE1 PHE 6 H 0.06 0.16 0.04 -0.55 8.34 8.05 2wmyE1 PHE 6 HA 0.01 0.05 0.77 -0.75 4.62 4.69 2wmyE1 PHE 6 HB2 0.03 0.03 0.16 -0.04 3.15 3.32 2wmyE1 PHE 6 HB3 -0.01 0.01 -0.03 -0.04 3.06 2.99 2wmyE1 PHE 6 HD2 0.03 0.04 -0.09 -0.04 7.28 7.22 2wmyE1 PHE 6 HE2 0.05 0.04 0.04 -0.04 7.38 7.47 2wmyE1 PHE 6 HZ 0.05 -0.02 0.01 -0.04 7.32 7.31 2wmyE1 ASP 7 H 0.06 0.13 0.21 -0.55 8.40 8.25 2wmyE1 ASP 7 HA 0.06 0.23 0.70 -0.75 4.63 4.87 2wmyE1 ASP 7 HB2 0.01 0.07 -0.08 -0.04 2.71 2.67 2wmyE1 ASP 7 HB3 0.01 -0.03 0.02 -0.04 2.70 2.66 2wmyE1 SER 8 H 0.09 -0.01 0.20 -0.55 8.46 8.19 2wmyE1 SER 8 HA 0.10 0.34 1.08 -0.75 4.49 5.26 2wmyE1 SER 8 HB2 0.05 -0.44 0.29 -0.04 3.95 3.80 2wmyE1 SER 8 HB3 -0.07 0.15 0.21 -0.04 3.93 4.18 2wmyE1 ILE 9 H 0.22 0.76 0.35 -0.55 8.25 9.03 2wmyE1 ILE 9 HA 0.05 0.27 1.05 -0.75 4.18 4.80 2wmyE1 ILE 9 HB -0.00 -0.03 0.02 -0.04 1.89 1.84 2wmyE1 ILE 9 HG12 -0.07 0.06 -0.26 -0.04 1.49 1.18 2wmyE1 ILE 9 HG13 0.03 -0.04 -0.58 -0.04 1.21 0.58 2wmyE1 ILE 9 HG23 -0.17 -0.02 -0.23 -0.04 0.93 0.47 2wmyE1 ILE 9 HD13 -0.09 0.01 -0.16 -0.04 0.88 0.60 2wmyE1 LEU 10 H -0.10 0.73 0.30 -0.55 8.37 8.76 2wmyE1 LEU 10 HA -0.44 0.21 0.89 -0.75 4.35 4.25 2wmyE1 LEU 10 HB2 -0.88 0.05 -0.12 -0.04 1.64 0.65 2wmyE1 LEU 10 HB3 -0.17 -0.03 0.10 -0.04 1.64 1.49 2wmyE1 LEU 10 HG -0.14 -0.06 -0.37 -0.04 1.64 1.02 2wmyE1 LEU 10 HD13 -0.57 0.02 -0.35 -0.04 0.93 -0.01 2wmyE1 LEU 10 HD23 0.10 -0.01 -0.24 -0.04 0.89 0.70 2wmyE1 VAL 11 H -0.12 0.94 0.39 -0.55 8.24 8.90 2wmyE1 VAL 11 HA -0.05 0.19 0.92 -0.75 4.13 4.44 2wmyE1 VAL 11 HB -0.05 -0.04 0.11 -0.04 2.12 2.11 2wmyE1 VAL 11 HG13 -0.10 -0.06 -0.09 -0.04 0.97 0.68 2wmyE1 VAL 11 HG23 0.06 0.06 -0.17 -0.04 0.95 0.86 2wmyE1 ILE 12 H -0.11 0.80 0.43 -0.55 8.25 8.82 2wmyE1 ILE 12 HA -0.16 0.33 1.25 -0.75 4.18 4.84 2wmyE1 ILE 12 HB -0.29 -0.01 0.04 -0.04 1.89 1.59 2wmyE1 ILE 12 HG12 -0.11 -0.05 -0.29 -0.04 1.49 1.01 2wmyE1 ILE 12 HG13 -0.14 0.01 -0.73 -0.04 1.21 0.30 2wmyE1 ILE 12 HG23 -0.48 -0.03 -0.13 -0.04 0.93 0.25 2wmyE1 ILE 12 HD13 -0.38 0.01 -0.17 -0.04 0.88 0.29 2wmyE1 CYS 13 H -0.18 0.39 0.31 -0.55 8.50 8.47 2wmyE1 CYS 13 HA -0.34 0.17 0.81 -0.75 4.58 4.47 2wmyE1 CYS 13 HB2 -0.04 -0.03 0.35 -0.04 2.97 3.20 2wmyE1 CYS 13 HB3 -0.13 0.17 0.13 -0.04 2.97 3.10 2wmyE1 THR 14 H -0.04 0.03 0.24 -0.55 8.28 7.96 2wmyE1 THR 14 HA -0.04 0.17 0.99 -0.75 4.39 4.76 2wmyE1 THR 14 HB 0.01 -0.10 0.21 -0.04 4.32 4.40 2wmyE1 THR 14 HG23 0.02 0.08 -0.10 -0.04 1.22 1.18 2wmyE1 GLY 15 H -0.09 -0.01 0.18 -0.55 8.43 7.96 2wmyE1 GLY 15 HA2 -0.11 0.49 0.35 -0.51 4.01 4.23 2wmyE1 GLY 15 HA3 -0.20 0.04 0.30 -0.51 4.01 3.64 2wmyE1 ASN 16 H -0.08 -0.13 -0.26 -0.55 8.53 7.52 2wmyE1 ASN 16 HA -0.03 -0.06 0.13 -0.75 4.76 4.04 2wmyE1 ASN 16 HB2 -0.01 -0.02 -0.52 -0.04 2.88 2.30 2wmyE1 ASN 16 HB3 0.02 0.17 0.04 -0.04 2.79 2.98 2wmyE1 ASN 16 HD21 0.21 0.16 -0.29 -0.04 7.03 7.07 2wmyE1 ASN 16 HD22 0.03 -0.20 -0.17 -0.04 7.74 7.36 2wmyE1 ILE 17 H -0.07 -0.32 -0.19 -0.55 8.25 7.11 2wmyE1 ILE 17 HA 0.02 0.39 0.73 -0.75 4.18 4.57 2wmyE1 ILE 17 HB 0.04 -0.00 0.10 -0.04 1.89 1.98 2wmyE1 ILE 17 HG12 -0.23 -0.16 -0.10 -0.04 1.49 0.96 2wmyE1 ILE 17 HG13 -0.15 -0.11 -0.14 -0.04 1.21 0.77 2wmyE1 ILE 17 HG23 0.04 0.12 -0.26 -0.04 0.93 0.78 2wmyE1 ILE 17 HD13 -0.38 0.03 -0.02 -0.04 0.88 0.47 2wmyE1 CYS 18 H -0.06 -0.27 0.08 -0.55 8.50 7.70 2wmyE1 CYS 18 HA 0.09 0.30 1.01 -0.75 4.58 5.23 2wmyE1 CYS 18 HB2 0.00 -0.19 0.23 -0.04 2.97 2.97 2wmyE1 CYS 18 HB3 0.09 0.15 0.02 -0.04 2.97 3.19 2wmyE1 ARG 19 H -0.07 -0.07 0.17 -0.55 8.46 7.95 2wmyE1 ARG 19 HA -0.10 0.22 0.26 -0.75 4.34 3.97 2wmyE1 ARG 19 HB2 -0.11 -0.22 0.21 -0.04 1.90 1.74 2wmyE1 ARG 19 HB3 -0.19 0.14 -0.02 -0.04 1.80 1.69 2wmyE1 ARG 19 HG2 -0.12 0.15 0.00 -0.04 1.67 1.66 2wmyE1 ARG 19 HG3 -0.10 -0.15 0.08 -0.04 1.67 1.46 2wmyE1 ARG 19 HD2 -0.07 0.06 0.00 -0.04 3.22 3.16 2wmyE1 ARG 19 HD3 -0.08 0.50 -0.03 -0.04 3.22 3.57 2wmyE1 SER 20 H -0.13 -0.14 -0.03 -0.55 8.46 7.62 2wmyE1 SER 20 HA -0.22 0.13 0.22 -0.75 4.49 3.86 2wmyE1 SER 20 HB2 -0.10 0.27 -0.17 -0.04 3.95 3.91 2wmyE1 SER 20 HB3 -0.15 -0.09 -0.25 -0.04 3.93 3.39 2wmyE1 PRO 21 HA -0.15 0.15 0.25 -0.51 4.44 4.18 2wmyE1 PRO 21 HB2 -0.26 0.09 -0.25 -0.04 2.28 1.83 2wmyE1 PRO 21 HB3 -0.86 0.11 -0.09 -0.04 2.02 1.14 2wmyE1 PRO 21 HG2 -0.27 0.01 -0.66 -0.04 2.03 1.07 2wmyE1 PRO 21 HG3 -0.58 0.24 -0.43 -0.04 2.03 1.22 2wmyE1 PRO 21 HD2 -0.13 0.09 -1.18 -0.04 3.68 2.43 2wmyE1 PRO 21 HD3 -0.12 -0.19 -0.34 -0.04 3.65 2.96 2wmyE1 ILE 22 H -0.11 0.22 -0.50 -0.55 8.25 7.32 2wmyE1 ILE 22 HA -0.00 0.10 0.40 -0.75 4.18 3.93 2wmyE1 ILE 22 HB -0.06 0.08 0.14 -0.04 1.89 2.00 2wmyE1 ILE 22 HG12 0.11 0.03 -0.09 -0.04 1.49 1.49 2wmyE1 ILE 22 HG13 0.01 -0.01 -0.07 -0.04 1.21 1.11 2wmyE1 ILE 22 HG23 -0.02 0.00 -0.18 -0.04 0.93 0.69 2wmyE1 ILE 22 HD13 0.19 -0.03 -0.05 -0.04 0.88 0.95 2wmyE1 GLY 23 H -0.21 0.50 0.03 -0.55 8.43 8.20 2wmyE1 GLY 23 HA2 -0.04 0.07 0.36 -0.51 4.01 3.90 2wmyE1 GLY 23 HA3 -0.43 -0.02 0.24 -0.51 4.01 3.29 2wmyE1 GLU 24 H -0.06 0.67 -0.21 -0.55 8.60 8.46 2wmyE1 GLU 24 HA 0.04 0.04 0.34 -0.75 4.29 3.95 2wmyE1 GLU 24 HB2 -0.00 -0.08 -0.10 -0.04 2.09 1.86 2wmyE1 GLU 24 HB3 -0.01 0.07 0.04 -0.04 1.99 2.06 2wmyE1 GLU 24 HG2 0.04 0.04 -0.39 -0.04 2.34 1.99 2wmyE1 GLU 24 HG3 0.03 0.08 -0.26 -0.04 2.34 2.16 2wmyE1 ARG 25 H 0.01 0.36 -0.28 -0.55 8.46 8.00 2wmyE1 ARG 25 HA 0.04 0.07 0.31 -0.75 4.34 4.01 2wmyE1 ARG 25 HB2 0.04 -0.02 0.06 -0.04 1.90 1.94 2wmyE1 ARG 25 HB3 0.05 -0.01 0.03 -0.04 1.80 1.82 2wmyE1 ARG 25 HG2 0.01 0.22 0.12 -0.04 1.67 1.98 2wmyE1 ARG 25 HG3 0.03 -0.02 0.03 -0.04 1.67 1.66 2wmyE1 ARG 25 HD2 0.04 0.06 0.04 -0.04 3.22 3.32 2wmyE1 ARG 25 HD3 0.04 -0.02 -0.07 -0.04 3.22 3.13 2wmyE1 LEU 26 H 0.04 0.60 -0.09 -0.55 8.37 8.37 2wmyE1 LEU 26 HA 0.05 0.03 0.49 -0.75 4.35 4.17 2wmyE1 LEU 26 HB2 0.08 0.04 0.11 -0.04 1.64 1.83 2wmyE1 LEU 26 HB3 0.05 -0.02 -0.03 -0.04 1.64 1.60 2wmyE1 LEU 26 HG -0.03 0.10 -0.01 -0.04 1.64 1.66 2wmyE1 LEU 26 HD13 -0.23 -0.03 -0.27 -0.04 0.93 0.36 2wmyE1 LEU 26 HD23 -0.02 -0.00 -0.03 -0.04 0.89 0.80 2wmyE1 LEU 27 H 0.10 0.57 -0.19 -0.55 8.37 8.29 2wmyE1 LEU 27 HA 0.07 -0.00 0.27 -0.75 4.35 3.93 2wmyE1 LEU 27 HB2 0.08 0.14 0.11 -0.04 1.64 1.92 2wmyE1 LEU 27 HB3 0.04 0.00 -0.06 -0.04 1.64 1.58 2wmyE1 LEU 27 HG 0.19 -0.02 0.03 -0.04 1.64 1.80 2wmyE1 LEU 27 HD13 -0.02 -0.03 -0.11 -0.04 0.93 0.72 2wmyE1 LEU 27 HD23 0.02 -0.00 -0.03 -0.04 0.89 0.83 2wmyE1 ARG 28 H 0.05 0.41 -0.24 -0.55 8.46 8.13 2wmyE1 ARG 28 HA 0.04 0.14 0.35 -0.75 4.34 4.11 2wmyE1 ARG 28 HB2 0.04 0.02 0.12 -0.04 1.90 2.05 2wmyE1 ARG 28 HB3 0.04 -0.03 -0.03 -0.04 1.80 1.74 2wmyE1 ARG 28 HG2 0.04 0.02 0.06 -0.04 1.67 1.76 2wmyE1 ARG 28 HG3 0.05 0.18 0.03 -0.04 1.67 1.88 2wmyE1 ARG 28 HD2 0.04 -0.07 -0.04 -0.04 3.22 3.12 2wmyE1 ARG 28 HD3 0.04 -0.03 0.02 -0.04 3.22 3.21 2wmyE1 ARG 29 H 0.05 0.46 -0.15 -0.55 8.46 8.26 2wmyE1 ARG 29 HA 0.04 -0.05 0.42 -0.75 4.34 4.00 2wmyE1 ARG 29 HB2 0.05 0.17 0.27 -0.04 1.90 2.34 2wmyE1 ARG 29 HB3 0.05 0.06 0.06 -0.04 1.80 1.92 2wmyE1 ARG 29 HG2 0.04 -0.04 0.02 -0.04 1.67 1.65 2wmyE1 ARG 29 HG3 0.04 -0.06 0.07 -0.04 1.67 1.69 2wmyE1 ARG 29 HD2 0.06 -0.01 0.05 -0.04 3.22 3.28 2wmyE1 ARG 29 HD3 0.05 -0.03 -0.01 -0.04 3.22 3.19 2wmyE1 LEU 30 H 0.04 0.27 -0.42 -0.55 8.37 7.71 2wmyE1 LEU 30 HA 0.03 0.04 0.43 -0.75 4.35 4.10 2wmyE1 LEU 30 HB2 0.05 0.06 0.04 -0.04 1.64 1.74 2wmyE1 LEU 30 HB3 0.04 -0.04 -0.02 -0.04 1.64 1.57 2wmyE1 LEU 30 HG 0.04 0.03 -0.09 -0.04 1.64 1.58 2wmyE1 LEU 30 HD13 0.05 -0.02 -0.24 -0.04 0.93 0.68 2wmyE1 LEU 30 HD23 0.03 -0.01 -0.04 -0.04 0.89 0.83 2wmyE1 LEU 31 H 0.04 0.59 -0.09 -0.55 8.37 8.36 2wmyE1 LEU 31 HA 0.03 0.14 0.88 -0.75 4.35 4.65 2wmyE1 LEU 31 HB2 0.04 -0.00 0.18 -0.04 1.64 1.81 2wmyE1 LEU 31 HB3 0.04 -0.04 0.10 -0.04 1.64 1.69 2wmyE1 LEU 31 HG 0.04 -0.11 -0.31 -0.04 1.64 1.22 2wmyE1 LEU 31 HD13 0.04 -0.02 -0.08 -0.04 0.93 0.83 2wmyE1 LEU 31 HD23 0.04 0.07 -0.08 -0.04 0.89 0.88 2wmyE1 PRO 32 HA 0.03 0.17 0.34 -0.51 4.44 4.47 2wmyE1 PRO 32 HB2 0.02 -0.06 -0.03 -0.04 2.28 2.17 2wmyE1 PRO 32 HB3 0.02 -0.02 0.10 -0.04 2.02 2.08 2wmyE1 PRO 32 HG2 0.02 -0.06 0.03 -0.04 2.03 1.98 2wmyE1 PRO 32 HG3 0.03 0.24 -0.02 -0.04 2.03 2.23 2wmyE1 PRO 32 HD2 0.02 0.00 0.09 -0.04 3.68 3.76 2wmyE1 PRO 32 HD3 0.03 0.35 -0.46 -0.04 3.65 3.52 2wmyE1 SER 33 H 0.03 0.10 -0.34 -0.55 8.46 7.70 2wmyE1 SER 33 HA 0.02 0.14 0.66 -0.75 4.49 4.55 2wmyE1 SER 33 HB2 0.02 -0.03 0.12 -0.04 3.95 4.02 2wmyE1 SER 33 HB3 0.02 -0.04 0.03 -0.04 3.93 3.89 2wmyE1 LYS 34 H 0.03 0.36 -0.18 -0.55 8.42 8.07 2wmyE1 LYS 34 HA 0.03 0.16 0.87 -0.75 4.32 4.63 2wmyE1 LYS 34 HB2 0.04 0.07 0.01 -0.04 1.87 1.95 2wmyE1 LYS 34 HB3 0.05 0.08 -0.02 -0.04 1.79 1.86 2wmyE1 LYS 34 HG2 0.04 0.02 -0.03 -0.04 1.46 1.44 2wmyE1 LYS 34 HG3 0.04 -0.12 -0.08 -0.04 1.46 1.26 2wmyE1 LYS 34 HD2 0.04 -0.05 -0.07 -0.04 1.69 1.56 2wmyE1 LYS 34 HD3 0.06 0.05 -0.06 -0.04 1.68 1.70 2wmyE1 LYS 34 HE2 0.05 -0.04 0.01 -0.04 2.99 2.97 2wmyE1 LYS 34 HE3 0.07 0.01 0.03 -0.04 2.99 3.06 2wmyE1 LYS 35 H 0.04 0.32 0.28 -0.55 8.42 8.51 2wmyE1 LYS 35 HA 0.06 0.09 0.76 -0.75 4.32 4.48 2wmyE1 LYS 35 HB2 0.01 0.02 0.13 -0.04 1.87 1.99 2wmyE1 LYS 35 HB3 0.02 -0.02 0.28 -0.04 1.79 2.03 2wmyE1 LYS 35 HG2 0.12 -0.06 -0.13 -0.04 1.46 1.35 2wmyE1 LYS 35 HG3 0.08 0.01 -0.06 -0.04 1.46 1.45 2wmyE1 LYS 35 HD2 -0.04 -0.05 -0.02 -0.04 1.69 1.54 2wmyE1 LYS 35 HD3 -0.03 0.01 0.02 -0.04 1.68 1.63 2wmyE1 LYS 35 HE2 -0.13 -0.02 0.03 -0.04 2.99 2.82 2wmyE1 LYS 35 HE3 -0.16 -0.01 0.07 -0.04 2.99 2.84 2wmyE1 ILE 36 H 0.08 0.26 0.16 -0.55 8.25 8.19 2wmyE1 ILE 36 HA 0.11 0.29 1.17 -0.75 4.18 4.99 2wmyE1 ILE 36 HB 0.05 0.02 0.10 -0.04 1.89 2.01 2wmyE1 ILE 36 HG12 0.05 -0.02 -0.31 -0.04 1.49 1.17 2wmyE1 ILE 36 HG13 0.05 0.09 -0.54 -0.04 1.21 0.77 2wmyE1 ILE 36 HG23 0.03 -0.03 -0.12 -0.04 0.93 0.77 2wmyE1 ILE 36 HD13 0.03 -0.00 -0.23 -0.04 0.88 0.63 2wmyE1 ASN 37 H -0.01 0.57 0.36 -0.55 8.53 8.90 2wmyE1 ASN 37 HA 0.03 0.19 0.88 -0.75 4.76 5.11 2wmyE1 ASN 37 HB2 0.04 0.03 -0.01 -0.04 2.88 2.90 2wmyE1 ASN 37 HB3 0.01 -0.11 0.16 -0.04 2.79 2.81 2wmyE1 ASN 37 HD21 0.13 0.02 -0.12 -0.04 7.03 7.01 2wmyE1 ASN 37 HD22 0.35 0.02 -0.16 -0.04 7.74 7.90 2wmyE1 SER 38 H -0.02 0.30 0.22 -0.55 8.46 8.42 2wmyE1 SER 38 HA -0.09 0.25 0.97 -0.75 4.49 4.87 2wmyE1 SER 38 HB2 -0.03 -0.13 -0.02 -0.04 3.95 3.73 2wmyE1 SER 38 HB3 -0.02 0.07 -0.29 -0.04 3.93 3.65 2wmyE1 ALA 39 H -0.04 0.58 0.39 -0.55 8.40 8.78 2wmyE1 ALA 39 HA 0.02 0.16 0.58 -0.75 4.34 4.35 2wmyE1 ALA 39 HB3 0.07 0.01 -0.31 -0.04 1.41 1.15 2wmyE1 GLY 40 H 0.03 0.51 0.33 -0.55 8.43 8.75 2wmyE1 GLY 40 HA2 -0.11 0.19 0.89 -0.51 4.01 4.47 2wmyE1 GLY 40 HA3 -0.05 -0.06 -0.09 -0.51 4.01 3.30 2wmyE1 VAL 41 H -0.15 0.47 0.40 -0.55 8.24 8.42 2wmyE1 VAL 41 HA 0.07 0.13 0.52 -0.75 4.13 4.09 2wmyE1 VAL 41 HB 0.02 0.06 0.13 -0.04 2.12 2.29 2wmyE1 VAL 41 HG13 -0.22 0.01 -0.00 -0.04 0.97 0.72 2wmyE1 VAL 41 HG23 0.01 0.02 0.02 -0.04 0.95 0.96 2wmyE1 GLY 42 H -0.03 0.42 -0.14 -0.55 8.43 8.14 2wmyE1 GLY 42 HA2 -0.00 0.21 0.64 -0.51 4.01 4.35 2wmyE1 GLY 42 HA3 -0.01 -0.10 0.32 -0.51 4.01 3.71 2wmyE1 ALA 43 H -0.01 0.22 -0.15 -0.55 8.40 7.91 2wmyE1 ALA 43 HA -0.06 -0.06 0.02 -0.75 4.34 3.48 2wmyE1 ALA 43 HB3 -0.02 -0.03 -0.20 -0.04 1.41 1.12 2wmyE1 LEU 44 H -0.10 0.42 0.15 -0.55 8.37 8.29 2wmyE1 LEU 44 HA -0.24 0.16 0.82 -0.75 4.35 4.34 2wmyE1 LEU 44 HB2 -0.20 -0.01 0.19 -0.04 1.64 1.59 2wmyE1 LEU 44 HB3 -0.94 0.04 0.08 -0.04 1.64 0.78 2wmyE1 LEU 44 HG -0.20 -0.08 0.06 -0.04 1.64 1.38 2wmyE1 LEU 44 HD13 -0.15 -0.02 0.01 -0.04 0.93 0.73 2wmyE1 LEU 44 HD23 -0.19 0.05 -0.03 -0.04 0.89 0.68 2wmyE1 VAL 45 H -0.07 0.26 -0.12 -0.55 8.24 7.76 2wmyE1 VAL 45 HA -0.01 0.16 0.02 -0.75 4.13 3.55 2wmyE1 VAL 45 HB 0.01 0.00 0.08 -0.04 2.12 2.17 2wmyE1 VAL 45 HG13 0.00 0.02 -0.06 -0.04 0.97 0.89 2wmyE1 VAL 45 HG23 -0.02 0.01 -0.07 -0.04 0.95 0.83 2wmyE1 ASP 46 H 0.01 0.65 0.28 -0.55 8.40 8.79 2wmyE1 ASP 46 HA 0.01 0.02 0.35 -0.75 4.63 4.25 2wmyE1 ASP 46 HB2 0.08 0.29 0.16 -0.04 2.71 3.20 2wmyE1 ASP 46 HB3 0.02 -0.04 0.18 -0.04 2.70 2.82 2wmyE1 HIS 47 H 0.21 0.43 -0.30 -0.55 8.41 8.20 2wmyE1 HIS 47 HA 0.01 0.06 0.69 -0.75 4.63 4.63 2wmyE1 HIS 47 HB2 0.01 0.18 0.14 -0.04 3.26 3.55 2wmyE1 HIS 47 HB3 0.03 0.03 0.00 -0.04 3.20 3.22 2wmyE1 HIS 47 HD2 0.00 0.24 -0.35 -0.04 6.97 6.83 2wmyE1 HIS 47 HE1 0.03 -0.03 -0.02 -0.04 7.75 7.69 2wmyE1 THR 48 H 0.02 0.07 0.17 -0.55 8.28 7.99 2wmyE1 THR 48 HA 0.10 0.26 0.47 -0.75 4.39 4.47 2wmyE1 THR 48 HB 0.02 0.03 0.16 -0.04 4.32 4.48 2wmyE1 THR 48 HG23 0.03 0.07 -0.10 -0.04 1.22 1.19 2wmyE1 ALA 49 H 0.15 0.12 0.08 -0.55 8.40 8.21 2wmyE1 ALA 49 HA 0.07 0.05 0.56 -0.75 4.34 4.26 2wmyE1 ALA 49 HB3 -0.01 0.01 0.05 -0.04 1.41 1.41 2wmyE1 ASP 50 H 0.06 0.51 0.26 -0.55 8.40 8.68 2wmyE1 ASP 50 HA 0.10 0.13 0.44 -0.75 4.63 4.54 2wmyE1 ASP 50 HB2 0.17 0.02 0.04 -0.04 2.71 2.90 2wmyE1 ASP 50 HB3 0.16 -0.09 0.07 -0.04 2.70 2.80 2wmyE1 GLU 51 H 0.03 0.19 0.19 -0.55 8.60 8.46 2wmyE1 GLU 51 HA -0.02 0.16 0.37 -0.75 4.29 4.03 2wmyE1 GLU 51 HB2 -0.01 0.08 0.16 -0.04 2.09 2.28 2wmyE1 GLU 51 HB3 -0.05 -0.05 0.11 -0.04 1.99 1.96 2wmyE1 GLU 51 HG2 -0.06 -0.01 -0.09 -0.04 2.34 2.14 2wmyE1 GLU 51 HG3 -0.03 0.02 0.06 -0.04 2.34 2.35 2wmyE1 SER 52 H -0.17 0.08 -0.11 -0.55 8.46 7.71 2wmyE1 SER 52 HA -0.33 0.13 0.47 -0.75 4.49 4.00 2wmyE1 SER 52 HB2 -1.00 -0.08 -0.00 -0.04 3.95 2.83 2wmyE1 SER 52 HB3 -1.62 0.04 -0.03 -0.04 3.93 2.28 2wmyE1 ALA 53 H -0.11 0.06 -0.40 -0.55 8.40 7.40 2wmyE1 ALA 53 HA 0.18 0.05 0.44 -0.75 4.34 4.26 2wmyE1 ALA 53 HB3 0.13 0.03 0.11 -0.04 1.41 1.65 2wmyE1 ILE 54 H -0.03 0.56 -0.12 -0.55 8.25 8.11 2wmyE1 ILE 54 HA -0.00 0.03 0.41 -0.75 4.18 3.87 2wmyE1 ILE 54 HB -0.03 0.11 0.10 -0.04 1.89 2.02 2wmyE1 ILE 54 HG12 0.01 -0.07 -0.05 -0.04 1.49 1.34 2wmyE1 ILE 54 HG13 0.00 0.17 -0.15 -0.04 1.21 1.18 2wmyE1 ILE 54 HG23 -0.01 -0.01 -0.09 -0.04 0.93 0.78 2wmyE1 ILE 54 HD13 0.01 -0.01 -0.08 -0.04 0.88 0.75 2wmyE1 ARG 55 H -0.09 0.49 -0.19 -0.55 8.46 8.11 2wmyE1 ARG 55 HA -0.06 0.04 0.40 -0.75 4.34 3.97 2wmyE1 ARG 55 HB2 -0.10 0.05 0.12 -0.04 1.90 1.94 2wmyE1 ARG 55 HB3 -0.15 0.03 0.18 -0.04 1.80 1.81 2wmyE1 ARG 55 HG2 -0.08 -0.01 -0.14 -0.04 1.67 1.41 2wmyE1 ARG 55 HG3 -0.06 0.01 0.02 -0.04 1.67 1.60 2wmyE1 ARG 55 HD2 -0.06 0.01 -0.01 -0.04 3.22 3.12 2wmyE1 ARG 55 HD3 -0.07 0.01 -0.00 -0.04 3.22 3.12 2wmyE1 VAL 56 H -0.09 0.50 -0.13 -0.55 8.24 7.98 2wmyE1 VAL 56 HA -0.10 0.03 0.35 -0.75 4.13 3.66 2wmyE1 VAL 56 HB 0.05 -0.05 0.04 -0.04 2.12 2.12 2wmyE1 VAL 56 HG13 0.17 0.03 -0.05 -0.04 0.97 1.08 2wmyE1 VAL 56 HG23 -0.07 0.02 -0.18 -0.04 0.95 0.68 2wmyE1 ALA 57 H -0.03 0.46 -0.25 -0.55 8.40 8.03 2wmyE1 ALA 57 HA -0.14 0.02 0.43 -0.75 4.34 3.89 2wmyE1 ALA 57 HB3 0.06 0.01 0.02 -0.04 1.41 1.46 2wmyE1 GLU 58 H -0.04 0.65 0.03 -0.55 8.60 8.69 2wmyE1 GLU 58 HA -0.02 0.07 0.36 -0.75 4.29 3.94 2wmyE1 GLU 58 HB2 -0.03 0.09 0.16 -0.04 2.09 2.26 2wmyE1 GLU 58 HB3 -0.03 -0.03 -0.01 -0.04 1.99 1.88 2wmyE1 GLU 58 HG2 -0.01 -0.01 -0.00 -0.04 2.34 2.28 2wmyE1 GLU 58 HG3 -0.01 0.01 0.08 -0.04 2.34 2.38 2wmyE1 LYS 59 H -0.09 0.50 -0.20 -0.55 8.42 8.08 2wmyE1 LYS 59 HA -0.05 -0.01 0.44 -0.75 4.32 3.94 2wmyE1 LYS 59 HB2 -0.08 0.07 0.13 -0.04 1.87 1.95 2wmyE1 LYS 59 HB3 -0.14 0.11 0.07 -0.04 1.79 1.80 2wmyE1 LYS 59 HG2 -0.06 0.02 -0.06 -0.04 1.46 1.31 2wmyE1 LYS 59 HG3 -0.04 -0.03 0.07 -0.04 1.46 1.42 2wmyE1 LYS 59 HD2 -0.03 -0.04 -0.01 -0.04 1.69 1.57 2wmyE1 LYS 59 HD3 -0.05 -0.03 -0.02 -0.04 1.68 1.54 2wmyE1 LYS 59 HE2 -0.08 0.06 -0.01 -0.04 2.99 2.92 2wmyE1 LYS 59 HE3 -0.04 0.02 -0.04 -0.04 2.99 2.89 2wmyE1 ASN 60 H -0.22 0.38 -0.36 -0.55 8.53 7.79 2wmyE1 ASN 60 HA -0.07 0.12 0.76 -0.75 4.76 4.82 2wmyE1 ASN 60 HB2 -0.63 0.07 0.14 -0.04 2.88 2.42 2wmyE1 ASN 60 HB3 -0.02 -0.04 0.16 -0.04 2.79 2.86 2wmyE1 ASN 60 HD21 -0.27 -0.14 -0.03 -0.04 7.03 6.56 2wmyE1 ASN 60 HD22 -0.55 0.56 0.11 -0.04 7.74 7.82 2wmyE1 GLY 61 H -0.04 0.52 -0.43 -0.55 8.43 7.93 2wmyE1 GLY 61 HA2 0.00 -0.00 0.28 -0.51 4.01 3.78 2wmyE1 GLY 61 HA3 0.02 0.02 0.31 -0.51 4.01 3.84 2wmyE1 LEU 62 H 0.01 0.59 -0.24 -0.55 8.37 8.19 2wmyE1 LEU 62 HA 0.07 0.19 0.83 -0.75 4.35 4.68 2wmyE1 LEU 62 HB2 0.20 0.09 -0.12 -0.04 1.64 1.77 2wmyE1 LEU 62 HB3 0.16 -0.10 -0.03 -0.04 1.64 1.63 2wmyE1 LEU 62 HG 0.09 -0.01 -0.38 -0.04 1.64 1.30 2wmyE1 LEU 62 HD13 0.08 -0.00 -0.13 -0.04 0.93 0.84 2wmyE1 LEU 62 HD23 0.18 -0.03 -0.10 -0.04 0.89 0.90 2wmyE1 CYS 63 H 0.05 0.26 0.08 -0.55 8.50 8.34 2wmyE1 CYS 63 HA 0.03 0.09 0.83 -0.75 4.58 4.77 2wmyE1 CYS 63 HB2 0.02 0.06 -0.05 -0.04 2.97 2.97 2wmyE1 CYS 63 HB3 0.03 0.09 0.10 -0.04 2.97 3.16 2wmyE1 LEU 64 H 0.03 0.12 0.14 -0.55 8.37 8.11 2wmyE1 LEU 64 HA 0.03 0.28 0.71 -0.75 4.35 4.62 2wmyE1 LEU 64 HB2 0.02 -0.01 0.03 -0.04 1.64 1.63 2wmyE1 LEU 64 HB3 0.01 -0.09 0.02 -0.04 1.64 1.54 2wmyE1 LEU 64 HG -0.06 -0.03 -0.17 -0.04 1.64 1.34 2wmyE1 LEU 64 HD13 0.03 0.06 -0.37 -0.04 0.93 0.61 2wmyE1 LEU 64 HD23 0.01 -0.01 -0.24 -0.04 0.89 0.60 2wmyE1 LYS 65 H 0.03 0.04 -0.10 -0.55 8.42 7.83 2wmyE1 LYS 65 HA 0.04 -0.05 0.27 -0.75 4.32 3.83 2wmyE1 LYS 65 HB2 0.03 0.06 0.06 -0.04 1.87 1.97 2wmyE1 LYS 65 HB3 0.02 0.05 0.02 -0.04 1.79 1.85 2wmyE1 LYS 65 HG2 0.02 -0.01 0.05 -0.04 1.46 1.47 2wmyE1 LYS 65 HG3 0.02 -0.09 0.07 -0.04 1.46 1.42 2wmyE1 LYS 65 HD2 0.01 0.04 0.00 -0.04 1.69 1.71 2wmyE1 LYS 65 HD3 0.01 0.03 0.00 -0.04 1.68 1.69 2wmyE1 LYS 65 HE2 0.01 -0.03 0.01 -0.04 2.99 2.94 2wmyE1 LYS 65 HE3 0.01 0.00 0.00 -0.04 2.99 2.96 2wmyE1 GLY 66 H 0.04 0.07 0.19 -0.55 8.43 8.19 2wmyE1 GLY 66 HA2 0.03 -0.01 0.34 -0.51 4.01 3.85 2wmyE1 GLY 66 HA3 0.04 0.17 0.58 -0.51 4.01 4.28 2wmyE1 HIS 67 H 0.14 0.13 -0.07 -0.55 8.41 8.06 2wmyE1 HIS 67 HA 0.01 0.12 0.39 -0.75 4.63 4.40 2wmyE1 HIS 67 HB2 0.02 0.15 0.06 -0.04 3.26 3.44 2wmyE1 HIS 67 HB3 0.02 -0.17 0.09 -0.04 3.20 3.10 2wmyE1 HIS 67 HD2 0.02 -0.08 -0.36 -0.04 6.97 6.50 2wmyE1 HIS 67 HE1 -0.02 -0.08 -0.16 -0.04 7.75 7.45 2wmyE1 ARG 68 H -0.80 0.22 0.12 -0.55 8.46 7.45 2wmyE1 ARG 68 HA -0.16 0.16 0.61 -0.75 4.34 4.20 2wmyE1 ARG 68 HB2 -0.09 0.08 -0.15 -0.04 1.90 1.70 2wmyE1 ARG 68 HB3 -0.15 -0.00 0.05 -0.04 1.80 1.65 2wmyE1 ARG 68 HG2 -0.09 0.06 -0.32 -0.04 1.67 1.28 2wmyE1 ARG 68 HG3 -0.05 -0.06 -0.01 -0.04 1.67 1.52 2wmyE1 ARG 68 HD2 -0.05 -0.01 -0.03 -0.04 3.22 3.09 2wmyE1 ARG 68 HD3 -0.03 -0.04 -0.01 -0.04 3.22 3.10 2wmyE1 GLY 69 H -0.05 0.57 0.12 -0.55 8.43 8.53 2wmyE1 GLY 69 HA2 0.02 0.08 0.43 -0.51 4.01 4.03 2wmyE1 GLY 69 HA3 0.02 0.21 0.33 -0.51 4.01 4.06 2wmyE1 THR 70 H -0.00 0.13 0.21 -0.55 8.28 8.06 2wmyE1 THR 70 HA -0.02 0.14 0.96 -0.75 4.39 4.71 2wmyE1 THR 70 HB -0.01 0.07 0.21 -0.04 4.32 4.54 2wmyE1 THR 70 HG23 -0.01 0.01 -0.06 -0.04 1.22 1.11 2wmyE1 LYS 71 H -0.01 0.20 0.14 -0.55 8.42 8.20 2wmyE1 LYS 71 HA 0.02 0.09 0.65 -0.75 4.32 4.32 2wmyE1 LYS 71 HB2 -0.01 -0.01 0.07 -0.04 1.87 1.88 2wmyE1 LYS 71 HB3 -0.01 -0.01 0.12 -0.04 1.79 1.85 2wmyE1 LYS 71 HG2 -0.01 -0.02 -0.03 -0.04 1.46 1.36 2wmyE1 LYS 71 HG3 -0.00 0.17 -0.33 -0.04 1.46 1.26 2wmyE1 LYS 71 HD2 0.04 0.06 0.16 -0.04 1.69 1.91 2wmyE1 LYS 71 HD3 0.01 -0.06 0.02 -0.04 1.68 1.61 2wmyE1 LYS 71 HE2 0.04 0.11 0.05 -0.04 2.99 3.15 2wmyE1 LYS 71 HE3 0.04 0.09 0.04 -0.04 2.99 3.11 2wmyE1 PHE 72 H 0.14 0.47 0.21 -0.55 8.34 8.60 2wmyE1 PHE 72 HA -0.04 0.07 0.52 -0.75 4.62 4.41 2wmyE1 PHE 72 HB2 -0.08 -0.10 -0.21 -0.04 3.15 2.72 2wmyE1 PHE 72 HB3 -0.06 0.01 -0.16 -0.04 3.06 2.81 2wmyE1 PHE 72 HD2 -0.05 -0.01 -0.25 -0.04 7.28 6.93 2wmyE1 PHE 72 HE2 -0.03 0.03 -0.18 -0.04 7.38 7.15 2wmyE1 PHE 72 HZ -0.01 0.05 -0.14 -0.04 7.32 7.17 2wmyE1 THR 73 H -0.76 0.20 0.17 -0.55 8.28 7.34 2wmyE1 THR 73 HA -0.30 0.25 0.67 -0.75 4.39 4.25 2wmyE1 THR 73 HB -0.15 -0.03 0.13 -0.04 4.32 4.23 2wmyE1 THR 73 HG23 -0.09 0.08 -0.27 -0.04 1.22 0.90 2wmyE1 SER 74 H -0.17 0.27 0.11 -0.55 8.46 8.12 2wmyE1 SER 74 HA -0.16 0.08 0.40 -0.75 4.49 4.06 2wmyE1 SER 74 HB2 -0.03 0.01 0.11 -0.04 3.95 4.00 2wmyE1 SER 74 HB3 -0.04 0.25 0.17 -0.04 3.93 4.26 2wmyE1 ALA 75 H -0.12 0.07 -0.15 -0.55 8.40 7.66 2wmyE1 ALA 75 HA -0.05 0.13 0.33 -0.75 4.34 4.00 2wmyE1 ALA 75 HB3 -0.05 0.02 0.02 -0.04 1.41 1.36 2wmyE1 LEU 76 H -0.17 0.01 -0.30 -0.55 8.37 7.36 2wmyE1 LEU 76 HA 0.01 0.11 0.36 -0.75 4.35 4.08 2wmyE1 LEU 76 HB2 -0.09 0.00 0.06 -0.04 1.64 1.57 2wmyE1 LEU 76 HB3 -0.25 -0.05 0.09 -0.04 1.64 1.39 2wmyE1 LEU 76 HG 0.05 0.03 -0.31 -0.04 1.64 1.36 2wmyE1 LEU 76 HD13 0.15 0.01 -0.03 -0.04 0.93 1.02 2wmyE1 LEU 76 HD23 -0.03 -0.01 -0.13 -0.04 0.89 0.68 2wmyE1 ALA 77 H -0.19 0.35 -0.28 -0.55 8.40 7.74 2wmyE1 ALA 77 HA 0.17 0.00 0.23 -0.75 4.34 3.99 2wmyE1 ALA 77 HB3 0.07 0.03 0.03 -0.04 1.41 1.49 2wmyE1 ARG 78 H 0.01 0.28 -0.48 -0.55 8.46 7.72 2wmyE1 ARG 78 HA 0.03 0.09 0.32 -0.75 4.34 4.03 2wmyE1 ARG 78 HB2 -0.01 0.17 0.08 -0.04 1.90 2.10 2wmyE1 ARG 78 HB3 -0.01 -0.03 0.05 -0.04 1.80 1.78 2wmyE1 ARG 78 HG2 0.01 -0.00 -0.01 -0.04 1.67 1.62 2wmyE1 ARG 78 HG3 -0.00 0.09 0.01 -0.04 1.67 1.73 2wmyE1 ARG 78 HD2 -0.01 0.01 -0.01 -0.04 3.22 3.17 2wmyE1 ARG 78 HD3 -0.00 -0.05 -0.03 -0.04 3.22 3.09 2wmyE1 GLN 79 H 0.07 0.42 -0.52 -0.55 8.47 7.89 2wmyE1 GLN 79 HA -0.14 0.11 0.61 -0.75 4.36 4.19 2wmyE1 GLN 79 HB2 -0.23 0.08 0.01 -0.04 2.15 1.97 2wmyE1 GLN 79 HB3 -0.36 -0.05 0.13 -0.04 2.02 1.69 2wmyE1 GLN 79 HG2 -0.08 -0.02 -0.04 -0.04 2.40 2.22 2wmyE1 GLN 79 HG3 -0.03 0.03 -0.04 -0.04 2.39 2.31 2wmyE1 GLN 79 HE21 0.00 -0.07 -0.06 -0.04 6.97 6.80 2wmyE1 GLN 79 HE22 -0.01 0.04 -0.08 -0.04 7.69 7.60 2wmyE1 TYR 80 H 0.12 0.52 -0.37 -0.55 8.29 8.01 2wmyE1 TYR 80 HA 0.02 0.10 0.86 -0.75 4.56 4.79 2wmyE1 TYR 80 HB2 0.04 0.05 -0.10 -0.04 3.06 3.01 2wmyE1 TYR 80 HB3 0.02 -0.06 -0.21 -0.04 2.98 2.69 2wmyE1 TYR 80 HD2 0.01 0.03 -0.28 -0.04 7.15 6.87 2wmyE1 TYR 80 HE2 0.01 -0.00 -0.16 -0.04 6.85 6.65 2wmyE1 ASP 81 H 0.15 0.18 0.20 -0.55 8.40 8.39 2wmyE1 ASP 81 HA 0.11 0.14 0.60 -0.75 4.63 4.73 2wmyE1 ASP 81 HB2 0.21 0.02 0.24 -0.04 2.71 3.14 2wmyE1 ASP 81 HB3 0.11 0.08 0.20 -0.04 2.70 3.04 2wmyE1 LEU 82 H 0.15 0.11 -0.06 -0.55 8.37 8.03 2wmyE1 LEU 82 HA 0.02 0.31 0.88 -0.75 4.35 4.81 2wmyE1 LEU 82 HB2 -0.09 0.05 -0.19 -0.04 1.64 1.37 2wmyE1 LEU 82 HB3 -0.08 0.01 0.06 -0.04 1.64 1.59 2wmyE1 LEU 82 HG -0.39 -0.05 -0.39 -0.04 1.64 0.76 2wmyE1 LEU 82 HD13 -0.54 0.04 -0.02 -0.04 0.93 0.37 2wmyE1 LEU 82 HD23 -0.71 -0.02 -0.12 -0.04 0.89 -0.00 2wmyE1 LEU 83 H -0.06 0.74 0.33 -0.55 8.37 8.83 2wmyE1 LEU 83 HA -0.09 0.22 1.04 -0.75 4.35 4.77 2wmyE1 LEU 83 HB2 -0.03 0.05 0.08 -0.04 1.64 1.69 2wmyE1 LEU 83 HB3 -0.09 -0.10 -0.05 -0.04 1.64 1.35 2wmyE1 LEU 83 HG 0.06 -0.03 -0.07 -0.04 1.64 1.56 2wmyE1 LEU 83 HD13 0.10 0.02 -0.29 -0.04 0.93 0.72 2wmyE1 LEU 83 HD23 0.12 -0.02 -0.13 -0.04 0.89 0.82 2wmyE1 LEU 84 H -0.13 0.59 0.29 -0.55 8.37 8.58 2wmyE1 LEU 84 HA -0.13 0.47 0.97 -0.75 4.35 4.91 2wmyE1 LEU 84 HB2 -0.05 -0.07 0.09 -0.04 1.64 1.56 2wmyE1 LEU 84 HB3 -0.04 -0.08 -0.07 -0.04 1.64 1.42 2wmyE1 LEU 84 HG -0.50 -0.02 -0.48 -0.04 1.64 0.60 2wmyE1 LEU 84 HD13 -1.10 0.01 -0.12 -0.04 0.93 -0.32 2wmyE1 LEU 84 HD23 -0.74 0.07 -0.17 -0.04 0.89 0.01 2wmyE1 VAL 85 H -0.03 0.61 0.28 -0.55 8.24 8.56 2wmyE1 VAL 85 HA -0.10 0.35 1.14 -0.75 4.13 4.77 2wmyE1 VAL 85 HB -0.08 -0.17 0.07 -0.04 2.12 1.90 2wmyE1 VAL 85 HG13 -0.20 0.04 -0.21 -0.04 0.97 0.57 2wmyE1 VAL 85 HG23 -0.01 0.02 -0.29 -0.04 0.95 0.63 2wmyE1 MET 86 H 0.09 0.22 0.35 -0.55 8.47 8.58 2wmyE1 MET 86 HA 0.04 0.08 0.47 -0.75 4.52 4.36 2wmyE1 MET 86 HB2 0.21 -0.13 0.26 -0.04 2.15 2.45 2wmyE1 MET 86 HB3 0.01 0.19 0.16 -0.04 2.03 2.34 2wmyE1 MET 86 HG2 -0.11 0.33 0.20 -0.04 2.63 3.01 2wmyE1 MET 86 HG3 -0.09 -0.23 0.10 -0.04 2.56 2.31 2wmyE1 MET 86 HE3 -0.59 0.00 -0.22 -0.04 2.10 1.24 2wmyE1 GLU 87 H 0.38 0.07 0.07 -0.55 8.60 8.57 2wmyE1 GLU 87 HA -0.12 0.27 0.97 -0.75 4.29 4.66 2wmyE1 GLU 87 HB2 -0.84 -0.08 0.05 -0.04 2.09 1.18 2wmyE1 GLU 87 HB3 -0.22 -0.06 0.05 -0.04 1.99 1.72 2wmyE1 GLU 87 HG2 -0.10 0.17 -0.16 -0.04 2.34 2.20 2wmyE1 GLU 87 HG3 -0.11 -0.07 -0.17 -0.04 2.34 1.95 2wmyE1 TYR 88 H -0.05 0.23 0.14 -0.55 8.29 8.06 2wmyE1 TYR 88 HA -0.02 0.16 0.47 -0.75 4.56 4.42 2wmyE1 TYR 88 HB2 -0.05 -0.04 0.15 -0.04 3.06 3.07 2wmyE1 TYR 88 HB3 -0.03 0.08 0.00 -0.04 2.98 2.99 2wmyE1 TYR 88 HD2 -0.02 -0.02 0.06 -0.04 7.15 7.12 2wmyE1 TYR 88 HE2 -0.02 0.03 0.02 -0.04 6.85 6.83 2wmyE1 SER 89 H -0.02 0.09 -0.16 -0.55 8.46 7.82 2wmyE1 SER 89 HA 0.00 0.13 0.32 -0.75 4.49 4.19 2wmyE1 SER 89 HB2 -0.05 0.08 0.03 -0.04 3.95 3.96 2wmyE1 SER 89 HB3 -0.05 0.06 0.07 -0.04 3.93 3.97 2wmyE1 HIS 90 H -0.15 0.19 -0.56 -0.55 8.41 7.34 2wmyE1 HIS 90 HA -0.06 0.05 0.43 -0.75 4.63 4.29 2wmyE1 HIS 90 HB2 -0.08 0.28 0.07 -0.04 3.26 3.49 2wmyE1 HIS 90 HB3 -0.13 0.05 -0.01 -0.04 3.20 3.06 2wmyE1 HIS 90 HD2 -0.07 0.09 -0.08 -0.04 6.97 6.87 2wmyE1 HIS 90 HE1 -0.08 -0.04 0.07 -0.04 7.75 7.66 2wmyE1 LEU 91 H 0.05 0.51 -0.24 -0.55 8.37 8.14 2wmyE1 LEU 91 HA 0.00 0.07 0.40 -0.75 4.35 4.07 2wmyE1 LEU 91 HB2 0.07 0.11 0.15 -0.04 1.64 1.92 2wmyE1 LEU 91 HB3 0.04 0.05 -0.00 -0.04 1.64 1.68 2wmyE1 LEU 91 HG 0.01 -0.02 0.03 -0.04 1.64 1.62 2wmyE1 LEU 91 HD13 0.10 -0.00 -0.00 -0.04 0.93 0.99 2wmyE1 LEU 91 HD23 -0.01 0.01 -0.17 -0.04 0.89 0.67 2wmyE1 GLU 92 H 0.03 0.25 -0.13 -0.55 8.60 8.21 2wmyE1 GLU 92 HA 0.02 0.10 0.47 -0.75 4.29 4.14 2wmyE1 GLU 92 HB2 0.02 0.05 0.11 -0.04 2.09 2.23 2wmyE1 GLU 92 HB3 0.02 0.02 -0.01 -0.04 1.99 1.97 2wmyE1 GLU 92 HG2 0.02 -0.01 0.01 -0.04 2.34 2.32 2wmyE1 GLU 92 HG3 0.01 0.02 0.01 -0.04 2.34 2.34 2wmyE1 GLN 93 H 0.03 0.24 -0.36 -0.55 8.47 7.84 2wmyE1 GLN 93 HA 0.03 0.08 0.49 -0.75 4.36 4.21 2wmyE1 GLN 93 HB2 0.03 0.04 0.13 -0.04 2.15 2.31 2wmyE1 GLN 93 HB3 0.03 -0.01 0.02 -0.04 2.02 2.02 2wmyE1 GLN 93 HG2 0.04 0.03 0.01 -0.04 2.40 2.43 2wmyE1 GLN 93 HG3 0.03 0.08 0.02 -0.04 2.39 2.48 2wmyE1 GLN 93 HE21 0.06 -0.07 -0.07 -0.04 6.97 6.85 2wmyE1 GLN 93 HE22 0.04 0.06 -0.03 -0.04 7.69 7.72 2wmyE1 ILE 94 H -0.02 0.53 -0.16 -0.55 8.25 8.05 2wmyE1 ILE 94 HA 0.03 -0.02 0.45 -0.75 4.18 3.89 2wmyE1 ILE 94 HB -0.02 0.14 0.07 -0.04 1.89 2.03 2wmyE1 ILE 94 HG12 -0.15 0.35 0.05 -0.04 1.49 1.71 2wmyE1 ILE 94 HG13 -0.19 -0.01 -0.10 -0.04 1.21 0.87 2wmyE1 ILE 94 HG23 0.05 0.01 -0.22 -0.04 0.93 0.74 2wmyE1 ILE 94 HD13 -0.70 -0.04 -0.13 -0.04 0.88 -0.03 2wmyE1 SER 95 H 0.02 0.48 -0.20 -0.55 8.46 8.22 2wmyE1 SER 95 HA 0.04 0.02 0.29 -0.75 4.49 4.09 2wmyE1 SER 95 HB2 0.03 0.07 0.13 -0.04 3.95 4.14 2wmyE1 SER 95 HB3 0.03 -0.02 -0.01 -0.04 3.93 3.88 2wmyE1 ARG 96 H 0.04 0.43 -0.30 -0.55 8.46 8.08 2wmyE1 ARG 96 HA 0.03 0.03 0.38 -0.75 4.34 4.03 2wmyE1 ARG 96 HB2 0.03 0.11 0.14 -0.04 1.90 2.14 2wmyE1 ARG 96 HB3 0.04 0.02 0.12 -0.04 1.80 1.94 2wmyE1 ARG 96 HG2 0.03 0.00 -0.06 -0.04 1.67 1.60 2wmyE1 ARG 96 HG3 0.02 -0.02 0.04 -0.04 1.67 1.67 2wmyE1 ARG 96 HD2 0.02 -0.02 -0.02 -0.04 3.22 3.16 2wmyE1 ARG 96 HD3 0.03 -0.03 -0.01 -0.04 3.22 3.16 2wmyE1 ILE 97 H 0.08 0.52 -0.16 -0.55 8.25 8.14 2wmyE1 ILE 97 HA 0.06 0.08 0.56 -0.75 4.18 4.13 2wmyE1 ILE 97 HB 0.25 0.01 0.09 -0.04 1.89 2.20 2wmyE1 ILE 97 HG12 0.08 -0.03 0.00 -0.04 1.49 1.50 2wmyE1 ILE 97 HG13 0.08 0.08 0.06 -0.04 1.21 1.40 2wmyE1 ILE 97 HG23 0.12 -0.03 -0.15 -0.04 0.93 0.83 2wmyE1 ILE 97 HD13 0.15 -0.02 -0.02 -0.04 0.88 0.94 2wmyE1 ALA 98 H 0.13 0.75 -0.03 -0.55 8.40 8.71 2wmyE1 ALA 98 HA 0.06 0.15 0.91 -0.75 4.34 4.71 2wmyE1 ALA 98 HB3 0.16 -0.04 0.01 -0.04 1.41 1.51 2wmyE1 PRO 99 HA 0.04 0.07 0.42 -0.51 4.44 4.46 2wmyE1 PRO 99 HB2 0.03 -0.03 0.01 -0.04 2.28 2.24 2wmyE1 PRO 99 HB3 0.03 0.02 0.09 -0.04 2.02 2.12 2wmyE1 PRO 99 HG2 0.02 -0.02 0.04 -0.04 2.03 2.03 2wmyE1 PRO 99 HG3 0.03 0.28 0.05 -0.04 2.03 2.35 2wmyE1 PRO 99 HD2 0.03 0.01 0.09 -0.04 3.68 3.77 2wmyE1 PRO 99 HD3 0.04 0.25 -0.63 -0.04 3.65 3.28 2wmyE1 GLU 100 H 0.04 0.12 -0.26 -0.55 8.60 7.95 2wmyE1 GLU 100 HA 0.03 0.11 0.42 -0.75 4.29 4.09 2wmyE1 GLU 100 HB2 0.03 -0.04 0.04 -0.04 2.09 2.07 2wmyE1 GLU 100 HB3 0.03 0.07 -0.07 -0.04 1.99 1.98 2wmyE1 GLU 100 HG2 0.02 0.03 0.01 -0.04 2.34 2.36 2wmyE1 GLU 100 HG3 0.02 0.02 0.04 -0.04 2.34 2.38 2wmyE1 ALA 101 H 0.07 0.49 -0.42 -0.55 8.40 7.99 2wmyE1 ALA 101 HA 0.07 0.21 0.59 -0.75 4.34 4.45 2wmyE1 ALA 101 HB3 0.12 0.02 -0.03 -0.04 1.41 1.48 2wmyE1 ARG 102 H 0.05 0.34 -0.23 -0.55 8.46 8.06 2wmyE1 ARG 102 HA 0.03 -0.02 0.26 -0.75 4.34 3.86 2wmyE1 ARG 102 HB2 0.04 0.00 0.01 -0.04 1.90 1.91 2wmyE1 ARG 102 HB3 0.03 0.12 0.06 -0.04 1.80 1.97 2wmyE1 ARG 102 HG2 0.02 -0.03 -0.01 -0.04 1.67 1.61 2wmyE1 ARG 102 HG3 0.02 0.03 -0.13 -0.04 1.67 1.55 2wmyE1 ARG 102 HD2 0.01 0.02 0.16 -0.04 3.22 3.37 2wmyE1 ARG 102 HD3 0.02 -0.03 0.02 -0.04 3.22 3.18 2wmyE1 GLY 103 H 0.04 0.18 -0.45 -0.55 8.43 7.65 2wmyE1 GLY 103 HA2 0.03 0.06 0.40 -0.51 4.01 3.99 2wmyE1 GLY 103 HA3 0.04 0.03 0.25 -0.51 4.01 3.82 2wmyE1 LYS 104 H 0.05 0.45 -0.42 -0.55 8.42 7.94 2wmyE1 LYS 104 HA 0.08 0.20 0.85 -0.75 4.32 4.70 2wmyE1 LYS 104 HB2 0.15 0.16 0.24 -0.04 1.87 2.39 2wmyE1 LYS 104 HB3 0.12 -0.02 -0.03 -0.04 1.79 1.82 2wmyE1 LYS 104 HG2 0.07 0.01 0.02 -0.04 1.46 1.52 2wmyE1 LYS 104 HG3 0.07 -0.14 -0.16 -0.04 1.46 1.19 2wmyE1 LYS 104 HD2 0.12 0.01 -0.28 -0.04 1.69 1.50 2wmyE1 LYS 104 HD3 0.09 -0.02 -0.01 -0.04 1.68 1.70 2wmyE1 LYS 104 HE2 0.07 -0.08 -0.05 -0.04 2.99 2.89 2wmyE1 LYS 104 HE3 0.10 -0.13 -0.09 -0.04 2.99 2.82 2wmyE1 THR 105 H 0.01 0.36 -0.16 -0.55 8.28 7.94 2wmyE1 THR 105 HA -0.06 0.22 1.07 -0.75 4.39 4.87 2wmyE1 THR 105 HB -0.01 0.08 0.12 -0.04 4.32 4.46 2wmyE1 THR 105 HG23 -0.06 -0.05 -0.20 -0.04 1.22 0.86 2wmyE1 MET 106 H -0.10 0.75 0.37 -0.55 8.47 8.94 2wmyE1 MET 106 HA -0.04 0.10 0.62 -0.75 4.52 4.44 2wmyE1 MET 106 HB2 -0.01 0.06 -0.00 -0.04 2.15 2.15 2wmyE1 MET 106 HB3 -0.04 -0.06 0.13 -0.04 2.03 2.02 2wmyE1 MET 106 HG2 -0.12 0.00 0.03 -0.04 2.63 2.50 2wmyE1 MET 106 HG3 -0.07 0.02 -0.65 -0.04 2.56 1.82 2wmyE1 MET 106 HE3 -0.79 -0.02 -0.01 -0.04 2.10 1.24 2wmyE1 LEU 107 H 0.01 0.15 0.12 -0.55 8.37 8.09 2wmyE1 LEU 107 HA 0.01 0.17 0.68 -0.75 4.35 4.45 2wmyE1 LEU 107 HB2 -0.03 0.03 0.01 -0.04 1.64 1.62 2wmyE1 LEU 107 HB3 -0.07 0.01 -0.06 -0.04 1.64 1.49 2wmyE1 LEU 107 HG -0.12 0.00 -0.06 -0.04 1.64 1.43 2wmyE1 LEU 107 HD13 -0.53 0.00 -0.10 -0.04 0.93 0.26 2wmyE1 LEU 107 HD23 -0.23 0.00 -0.36 -0.04 0.89 0.26 2wmyE1 PHE 108 H 0.19 0.63 0.21 -0.55 8.34 8.82 2wmyE1 PHE 108 HA 0.16 0.14 0.42 -0.75 4.62 4.59 2wmyE1 PHE 108 HB2 -0.02 -0.03 -0.17 -0.04 3.15 2.88 2wmyE1 PHE 108 HB3 0.03 -0.05 0.00 -0.04 3.06 3.00 2wmyE1 PHE 108 HD2 -0.01 0.01 -0.18 -0.04 7.28 7.05 2wmyE1 PHE 108 HE2 -0.02 0.13 -0.04 -0.04 7.38 7.41 2wmyE1 PHE 108 HZ 0.00 0.10 0.01 -0.04 7.32 7.40 2wmyE1 GLY 109 H 0.17 0.14 -0.10 -0.55 8.43 8.10 2wmyE1 GLY 109 HA2 0.14 0.12 0.65 -0.51 4.01 4.41 2wmyE1 GLY 109 HA3 0.08 0.17 0.34 -0.51 4.01 4.10 2wmyE1 HIS 110 H 0.10 0.46 -0.73 -0.55 8.41 7.70 2wmyE1 HIS 110 HA -0.30 -0.05 0.25 -0.75 4.63 3.78 2wmyE1 HIS 110 HB2 -0.26 -0.02 0.12 -0.04 3.26 3.06 2wmyE1 HIS 110 HB3 -1.14 0.06 0.02 -0.04 3.20 2.10 2wmyE1 HIS 110 HD2 -0.28 -0.13 0.06 -0.04 6.97 6.58 2wmyE1 HIS 110 HE1 -0.71 0.01 -0.04 -0.04 7.75 6.96 2wmyE1 TRP 111 H -0.29 0.08 -0.42 -0.55 7.97 6.79 2wmyE1 TRP 111 HA -0.29 0.15 0.40 -0.75 4.62 4.13 2wmyE1 TRP 111 HB2 -0.34 0.00 -0.05 -0.04 3.23 2.80 2wmyE1 TRP 111 HB3 -0.26 0.00 0.05 -0.04 3.23 2.98 2wmyE1 TRP 111 HD1 -1.60 0.05 -0.11 -0.04 7.22 5.52 2wmyE1 TRP 111 HE1 -3.28 0.03 -0.05 -0.04 10.20 6.86 2wmyE1 TRP 111 HE3 -0.19 0.01 -0.05 -0.04 7.59 7.32 2wmyE1 TRP 111 HZ2 -0.43 0.02 -0.04 -0.04 7.44 6.95 2wmyE1 TRP 111 HZ3 -0.05 -0.02 -0.04 -0.04 7.13 6.97 2wmyE1 TRP 111 HH2 -0.08 -0.01 -0.04 -0.04 7.19 7.03 2wmyE1 LEU 112 H -0.06 0.36 -0.42 -0.55 8.37 7.71 2wmyE1 LEU 112 HA 0.01 0.07 0.65 -0.75 4.35 4.33 2wmyE1 LEU 112 HB2 -0.01 0.27 -0.11 -0.04 1.64 1.75 2wmyE1 LEU 112 HB3 0.01 -0.14 0.04 -0.04 1.64 1.51 2wmyE1 LEU 112 HG 0.05 -0.09 -0.03 -0.04 1.64 1.52 2wmyE1 LEU 112 HD13 0.06 0.01 0.01 -0.04 0.93 0.97 2wmyE1 LEU 112 HD23 0.04 -0.01 -0.21 -0.04 0.89 0.68 2wmyE1 ASP 113 H -0.00 0.08 0.09 -0.55 8.40 8.02 2wmyE1 ASP 113 HA -0.03 0.10 0.36 -0.75 4.63 4.31 2wmyE1 ASP 113 HB2 -0.00 -0.10 0.13 -0.04 2.71 2.70 2wmyE1 ASP 113 HB3 -0.01 -0.00 0.02 -0.04 2.70 2.67 2wmyE1 SER 114 H -0.00 0.06 -0.05 -0.55 8.46 7.91 2wmyE1 SER 114 HA 0.01 0.12 0.85 -0.75 4.49 4.72 2wmyE1 SER 114 HB2 0.01 0.00 0.06 -0.04 3.95 3.98 2wmyE1 SER 114 HB3 0.01 0.01 0.09 -0.04 3.93 4.00 2wmyE1 LYS 115 H 0.02 0.06 0.07 -0.55 8.42 8.02 2wmyE1 LYS 115 HA -0.05 0.41 0.22 -0.75 4.32 4.14 2wmyE1 LYS 115 HB2 -0.10 -0.14 0.00 -0.04 1.87 1.59 2wmyE1 LYS 115 HB3 -0.16 -0.14 -0.21 -0.04 1.79 1.23 2wmyE1 LYS 115 HG2 -0.18 0.39 -0.11 -0.04 1.46 1.52 2wmyE1 LYS 115 HG3 -0.06 -0.00 -0.02 -0.04 1.46 1.33 2wmyE1 LYS 115 HD2 -0.04 -0.13 0.00 -0.04 1.69 1.48 2wmyE1 LYS 115 HD3 -0.24 -0.13 0.00 -0.04 1.68 1.27 2wmyE1 LYS 115 HE2 -0.51 0.40 0.10 -0.04 2.99 2.94 2wmyE1 LYS 115 HE3 -0.17 -0.05 0.04 -0.04 2.99 2.76 2wmyE1 GLU 116 H 0.01 0.02 -0.05 -0.55 8.60 8.03 2wmyE1 GLU 116 HA -0.11 0.18 0.60 -0.75 4.29 4.21 2wmyE1 GLU 116 HB2 -0.02 -0.08 0.10 -0.04 2.09 2.05 2wmyE1 GLU 116 HB3 0.04 0.02 0.10 -0.04 1.99 2.11 2wmyE1 GLU 116 HG2 -0.01 -0.00 -0.32 -0.04 2.34 1.97 2wmyE1 GLU 116 HG3 -0.06 0.19 0.02 -0.04 2.34 2.45 2wmyE1 ILE 117 H -0.02 0.46 0.33 -0.55 8.25 8.46 2wmyE1 ILE 117 HA -0.01 0.22 0.84 -0.75 4.18 4.47 2wmyE1 ILE 117 HB -0.04 -0.18 0.23 -0.04 1.89 1.86 2wmyE1 ILE 117 HG12 0.06 0.05 0.13 -0.04 1.49 1.69 2wmyE1 ILE 117 HG13 0.02 -0.06 0.00 -0.04 1.21 1.12 2wmyE1 ILE 117 HG23 -0.07 0.03 -0.04 -0.04 0.93 0.81 2wmyE1 ILE 117 HD13 0.09 0.04 -0.20 -0.04 0.88 0.77 2wmyE1 PRO 118 HA -0.03 -0.01 0.28 -0.51 4.44 4.16 2wmyE1 PRO 118 HB2 -0.05 0.02 -0.13 -0.04 2.28 2.08 2wmyE1 PRO 118 HB3 -0.03 0.02 0.05 -0.04 2.02 2.02 2wmyE1 PRO 118 HG2 -0.02 0.04 0.02 -0.04 2.03 2.03 2wmyE1 PRO 118 HG3 -0.01 0.06 0.01 -0.04 2.03 2.04 2wmyE1 PRO 118 HD2 -0.03 0.05 0.15 -0.04 3.68 3.81 2wmyE1 PRO 118 HD3 -0.01 0.51 0.31 -0.04 3.65 4.42 2wmyE1 ASP 119 H -0.04 0.13 0.14 -0.55 8.40 8.09 2wmyE1 ASP 119 HA -0.05 0.04 0.66 -0.75 4.63 4.53 2wmyE1 ASP 119 HB2 -0.02 -0.01 0.14 -0.04 2.71 2.78 2wmyE1 ASP 119 HB3 -0.01 0.08 0.19 -0.04 2.70 2.92 2wmyE1 PRO 120 HA -0.24 0.19 0.50 -0.51 4.44 4.38 2wmyE1 PRO 120 HB2 -1.78 -0.04 -0.15 -0.04 2.28 0.27 2wmyE1 PRO 120 HB3 -0.67 0.13 -0.11 -0.04 2.02 1.32 2wmyE1 PRO 120 HG2 -0.32 -0.10 -0.01 -0.04 2.03 1.56 2wmyE1 PRO 120 HG3 -0.28 0.16 0.02 -0.04 2.03 1.89 2wmyE1 PRO 120 HD2 -0.07 -0.14 0.25 -0.04 3.68 3.69 2wmyE1 PRO 120 HD3 -0.11 0.33 0.39 -0.04 3.65 4.22 2wmyE1 TYR 121 H 0.08 0.01 -0.08 -0.55 8.29 7.75 2wmyE1 TYR 121 HA 0.19 -0.05 0.30 -0.75 4.56 4.24 2wmyE1 TYR 121 HB2 0.03 -0.15 0.14 -0.04 3.06 3.03 2wmyE1 TYR 121 HB3 0.02 0.08 0.08 -0.04 2.98 3.11 2wmyE1 TYR 121 HD2 0.09 -0.03 0.01 -0.04 7.15 7.17 2wmyE1 TYR 121 HE2 0.05 0.03 -0.00 -0.04 6.85 6.89 2wmyE1 ARG 122 H 0.04 0.05 0.19 -0.55 8.46 8.18 2wmyE1 ARG 122 HA -0.16 -0.02 0.37 -0.75 4.34 3.78 2wmyE1 ARG 122 HB2 -0.13 0.30 0.18 -0.04 1.90 2.21 2wmyE1 ARG 122 HB3 -0.14 0.00 0.15 -0.04 1.80 1.77 2wmyE1 ARG 122 HG2 -0.51 0.01 -0.01 -0.04 1.67 1.12 2wmyE1 ARG 122 HG3 -1.22 -0.20 -0.38 -0.04 1.67 -0.16 2wmyE1 ARG 122 HD2 -0.14 0.03 -0.10 -0.04 3.22 2.97 2wmyE1 ARG 122 HD3 -0.14 0.04 -0.03 -0.04 3.22 3.05 2wmyE1 MET 123 H 0.16 0.49 -0.29 -0.55 8.47 8.28 2wmyE1 MET 123 HA 0.05 0.15 0.63 -0.75 4.52 4.59 2wmyE1 MET 123 HB2 0.02 0.11 0.07 -0.04 2.15 2.31 2wmyE1 MET 123 HB3 0.05 -0.21 0.17 -0.04 2.03 2.00 2wmyE1 MET 123 HG2 0.01 -0.00 -0.05 -0.04 2.63 2.54 2wmyE1 MET 123 HG3 0.00 0.13 -0.23 -0.04 2.56 2.41 2wmyE1 MET 123 HE3 -0.01 -0.02 0.02 -0.04 2.10 2.05 2wmyE1 SER 124 H 0.08 0.08 0.17 -0.55 8.46 8.24 2wmyE1 SER 124 HA 0.06 0.17 0.45 -0.75 4.49 4.42 2wmyE1 SER 124 HB2 0.04 -0.04 0.18 -0.04 3.95 4.09 2wmyE1 SER 124 HB3 0.04 0.14 0.15 -0.04 3.93 4.22 2wmyE1 ASP 125 H 0.04 0.22 0.19 -0.55 8.40 8.30 2wmyE1 ASP 125 HA 0.08 0.10 0.47 -0.75 4.63 4.52 2wmyE1 ASP 125 HB2 0.02 0.01 0.11 -0.04 2.71 2.81 2wmyE1 ASP 125 HB3 0.01 0.07 0.03 -0.04 2.70 2.77 2wmyE1 GLU 126 H 0.07 0.10 -0.16 -0.55 8.60 8.06 2wmyE1 GLU 126 HA 0.06 0.15 0.66 -0.75 4.29 4.42 2wmyE1 GLU 126 HB2 0.03 0.09 0.10 -0.04 2.09 2.27 2wmyE1 GLU 126 HB3 0.04 0.01 0.09 -0.04 1.99 2.08 2wmyE1 GLU 126 HG2 0.04 -0.04 -0.26 -0.04 2.34 2.04 2wmyE1 GLU 126 HG3 0.03 0.07 -0.10 -0.04 2.34 2.30 2wmyE1 ALA 127 H 0.10 0.16 -0.27 -0.55 8.40 7.85 2wmyE1 ALA 127 HA 0.01 0.11 0.60 -0.75 4.34 4.32 2wmyE1 ALA 127 HB3 -0.00 0.05 0.04 -0.04 1.41 1.45 2wmyE1 PHE 128 H 0.31 0.29 -0.28 -0.55 8.34 8.11 2wmyE1 PHE 128 HA 0.05 0.00 0.50 -0.75 4.62 4.42 2wmyE1 PHE 128 HB2 0.02 0.12 0.14 -0.04 3.15 3.38 2wmyE1 PHE 128 HB3 0.03 0.04 -0.03 -0.04 3.06 3.06 2wmyE1 PHE 128 HD2 0.03 0.18 -0.17 -0.04 7.28 7.28 2wmyE1 PHE 128 HE2 0.04 0.03 -0.12 -0.04 7.38 7.29 2wmyE1 PHE 128 HZ 0.11 -0.17 -0.19 -0.04 7.32 7.03 2wmyE1 ASP 129 H 0.15 0.38 -0.11 -0.55 8.40 8.27 2wmyE1 ASP 129 HA 0.11 0.08 0.43 -0.75 4.63 4.50 2wmyE1 ASP 129 HB2 0.06 0.09 0.18 -0.04 2.71 3.00 2wmyE1 ASP 129 HB3 0.06 0.03 0.00 -0.04 2.70 2.75 2wmyE1 SER 130 H 0.06 0.34 -0.30 -0.55 8.46 8.01 2wmyE1 SER 130 HA 0.05 0.06 0.39 -0.75 4.49 4.23 2wmyE1 SER 130 HB2 0.01 0.06 0.17 -0.04 3.95 4.15 2wmyE1 SER 130 HB3 0.01 -0.01 -0.00 -0.04 3.93 3.89 2wmyE1 VAL 131 H -0.00 0.59 -0.08 -0.55 8.24 8.19 2wmyE1 VAL 131 HA -0.02 0.02 0.38 -0.75 4.13 3.75 2wmyE1 VAL 131 HB -0.11 0.01 0.11 -0.04 2.12 2.09 2wmyE1 VAL 131 HG13 -0.09 -0.03 -0.11 -0.04 0.97 0.70 2wmyE1 VAL 131 HG23 -0.13 0.04 -0.03 -0.04 0.95 0.80 2wmyE1 TYR 132 H 0.18 0.72 -0.20 -0.55 8.29 8.44 2wmyE1 TYR 132 HA 0.02 -0.05 0.38 -0.75 4.56 4.17 2wmyE1 TYR 132 HB2 0.07 -0.02 0.05 -0.04 3.06 3.12 2wmyE1 TYR 132 HB3 0.05 0.12 0.10 -0.04 2.98 3.21 2wmyE1 TYR 132 HD2 0.04 -0.04 -0.19 -0.04 7.15 6.93 2wmyE1 TYR 132 HE2 0.03 0.01 -0.06 -0.04 6.85 6.79 2wmyE1 GLN 133 H 0.17 0.56 -0.16 -0.55 8.47 8.50 2wmyE1 GLN 133 HA 0.09 0.03 0.41 -0.75 4.36 4.14 2wmyE1 GLN 133 HB2 0.12 0.02 0.12 -0.04 2.15 2.38 2wmyE1 GLN 133 HB3 0.07 0.10 0.17 -0.04 2.02 2.33 2wmyE1 GLN 133 HG2 0.05 -0.03 -0.21 -0.04 2.40 2.16 2wmyE1 GLN 133 HG3 0.07 -0.01 0.05 -0.04 2.39 2.46 2wmyE1 GLN 133 HE21 0.03 -0.02 -0.02 -0.04 6.97 6.92 2wmyE1 GLN 133 HE22 0.03 -0.01 -0.05 -0.04 7.69 7.62 2wmyE1 LEU 134 H 0.03 0.56 -0.11 -0.55 8.37 8.31 2wmyE1 LEU 134 HA 0.04 0.02 0.49 -0.75 4.35 4.15 2wmyE1 LEU 134 HB2 0.01 0.06 0.17 -0.04 1.64 1.84 2wmyE1 LEU 134 HB3 0.03 -0.03 -0.02 -0.04 1.64 1.59 2wmyE1 LEU 134 HG 0.02 0.08 0.03 -0.04 1.64 1.73 2wmyE1 LEU 134 HD13 0.00 -0.02 -0.04 -0.04 0.93 0.84 2wmyE1 LEU 134 HD23 0.02 0.00 0.00 -0.04 0.89 0.88 2wmyE1 LEU 135 H -0.04 0.71 -0.05 -0.55 8.37 8.45 2wmyE1 LEU 135 HA 0.14 -0.04 0.38 -0.75 4.35 4.08 2wmyE1 LEU 135 HB2 -0.19 0.17 0.16 -0.04 1.64 1.73 2wmyE1 LEU 135 HB3 -0.15 -0.03 -0.09 -0.04 1.64 1.33 2wmyE1 LEU 135 HG -0.12 0.07 0.02 -0.04 1.64 1.57 2wmyE1 LEU 135 HD13 -0.16 -0.07 -0.05 -0.04 0.93 0.61 2wmyE1 LEU 135 HD23 -0.51 -0.04 -0.03 -0.04 0.89 0.27 2wmyE1 GLU 136 H -0.15 0.59 -0.23 -0.55 8.60 8.26 2wmyE1 GLU 136 HA -0.06 0.03 0.36 -0.75 4.29 3.86 2wmyE1 GLU 136 HB2 -0.38 0.01 0.05 -0.04 2.09 1.73 2wmyE1 GLU 136 HB3 -0.08 0.06 0.15 -0.04 1.99 2.09 2wmyE1 GLU 136 HG2 0.02 -0.01 -0.23 -0.04 2.34 2.08 2wmyE1 GLU 136 HG3 -0.01 -0.02 0.01 -0.04 2.34 2.29 2wmyE1 GLN 137 H 0.02 0.59 -0.06 -0.55 8.47 8.47 2wmyE1 GLN 137 HA 0.03 0.03 0.45 -0.75 4.36 4.11 2wmyE1 GLN 137 HB2 0.03 0.02 0.13 -0.04 2.15 2.29 2wmyE1 GLN 137 HB3 0.04 0.05 0.17 -0.04 2.02 2.25 2wmyE1 GLN 137 HG2 0.03 -0.00 -0.21 -0.04 2.40 2.18 2wmyE1 GLN 137 HG3 0.02 -0.01 0.03 -0.04 2.39 2.39 2wmyE1 GLN 137 HE21 0.01 -0.04 0.00 -0.04 6.97 6.91 2wmyE1 GLN 137 HE22 0.01 0.02 -0.00 -0.04 7.69 7.68 2wmyE1 ALA 138 H 0.12 0.63 -0.12 -0.55 8.40 8.48 2wmyE1 ALA 138 HA 0.09 -0.03 0.39 -0.75 4.34 4.03 2wmyE1 ALA 138 HB3 0.26 0.07 0.05 -0.04 1.41 1.75 2wmyE1 SER 139 H 0.19 0.52 -0.27 -0.55 8.46 8.35 2wmyE1 SER 139 HA 0.05 0.00 0.41 -0.75 4.49 4.20 2wmyE1 SER 139 HB2 0.10 0.14 0.14 -0.04 3.95 4.29 2wmyE1 SER 139 HB3 0.11 -0.02 -0.13 -0.04 3.93 3.85 2wmyE1 LYS 140 H 0.06 0.54 -0.08 -0.55 8.42 8.39 2wmyE1 LYS 140 HA 0.03 0.05 0.42 -0.75 4.32 4.07 2wmyE1 LYS 140 HB2 0.02 0.09 0.15 -0.04 1.87 2.08 2wmyE1 LYS 140 HB3 0.00 -0.04 0.01 -0.04 1.79 1.72 2wmyE1 LYS 140 HG2 0.02 -0.01 0.03 -0.04 1.46 1.46 2wmyE1 LYS 140 HG3 0.03 0.15 0.09 -0.04 1.46 1.69 2wmyE1 LYS 140 HD2 0.02 -0.03 -0.03 -0.04 1.69 1.61 2wmyE1 LYS 140 HD3 0.01 -0.03 -0.01 -0.04 1.68 1.61 2wmyE1 LYS 140 HE2 0.03 0.01 -0.02 -0.04 2.99 2.97 2wmyE1 LYS 140 HE3 0.03 0.01 -0.05 -0.04 2.99 2.95 2wmyE1 ARG 141 H 0.01 0.43 -0.29 -0.55 8.46 8.07 2wmyE1 ARG 141 HA -0.15 0.04 0.45 -0.75 4.34 3.92 2wmyE1 ARG 141 HB2 -0.02 0.06 0.08 -0.04 1.90 1.99 2wmyE1 ARG 141 HB3 -0.24 -0.04 0.01 -0.04 1.80 1.49 2wmyE1 ARG 141 HG2 -0.08 -0.05 -0.02 -0.04 1.67 1.49 2wmyE1 ARG 141 HG3 -0.01 0.26 0.06 -0.04 1.67 1.93 2wmyE1 ARG 141 HD2 0.04 -0.07 -0.24 -0.04 3.22 2.91 2wmyE1 ARG 141 HD3 -0.01 0.06 -0.05 -0.04 3.22 3.18 2wmyE1 TRP 142 H 0.14 0.58 -0.04 -0.55 7.97 8.11 2wmyE1 TRP 142 HA 0.02 -0.01 0.48 -0.75 4.62 4.36 2wmyE1 TRP 142 HB2 -0.14 0.10 0.18 -0.04 3.23 3.33 2wmyE1 TRP 142 HB3 -0.08 -0.00 -0.06 -0.04 3.23 3.05 2wmyE1 TRP 142 HD1 -0.45 0.11 0.05 -0.04 7.22 6.89 2wmyE1 TRP 142 HE1 -0.22 0.07 0.11 -0.04 10.20 10.12 2wmyE1 TRP 142 HE3 0.10 -0.01 0.05 -0.04 7.59 7.69 2wmyE1 TRP 142 HZ2 -0.33 -0.03 -0.05 -0.04 7.44 6.99 2wmyE1 TRP 142 HZ3 0.07 0.02 -0.05 -0.04 7.13 7.13 2wmyE1 TRP 142 HH2 -0.19 -0.00 -0.06 -0.04 7.19 6.90 2wmyE1 ALA 143 H 0.11 0.59 -0.25 -0.55 8.40 8.31 2wmyE1 ALA 143 HA 0.09 0.03 0.29 -0.75 4.34 3.99 2wmyE1 ALA 143 HB3 0.04 0.03 0.02 -0.04 1.41 1.47 2wmyE1 GLU 144 H -0.05 0.41 -0.28 -0.55 8.60 8.13 2wmyE1 GLU 144 HA -0.06 0.02 0.39 -0.75 4.29 3.89 2wmyE1 GLU 144 HB2 -0.21 0.19 0.20 -0.04 2.09 2.22 2wmyE1 GLU 144 HB3 -0.17 -0.08 0.01 -0.04 1.99 1.71 2wmyE1 GLU 144 HG2 -0.07 -0.07 0.03 -0.04 2.34 2.19 2wmyE1 GLU 144 HG3 -0.06 0.21 0.08 -0.04 2.34 2.53 2wmyE1 LYS 145 H -0.17 0.36 -0.28 -0.55 8.42 7.77 2wmyE1 LYS 145 HA -0.18 0.02 0.46 -0.75 4.32 3.86 2wmyE1 LYS 145 HB2 -0.05 0.13 0.16 -0.04 1.87 2.06 2wmyE1 LYS 145 HB3 -0.05 -0.06 0.01 -0.04 1.79 1.64 2wmyE1 LYS 145 HG2 -0.97 0.11 0.04 -0.04 1.46 0.59 2wmyE1 LYS 145 HG3 -1.62 -0.07 -0.01 -0.04 1.46 -0.28 2wmyE1 LYS 145 HD2 -0.43 -0.03 0.02 -0.04 1.69 1.20 2wmyE1 LYS 145 HD3 -0.42 0.02 0.00 -0.04 1.68 1.25 2wmyE1 LYS 145 HE2 -1.02 0.01 -0.03 -0.04 2.99 1.91 2wmyE1 LYS 145 HE3 -2.05 -0.03 -0.03 -0.04 2.99 0.84 2wmyE1 LEU 146 H 0.10 0.49 -0.17 -0.55 8.37 8.24 2wmyE1 LEU 146 HA 0.12 0.06 0.59 -0.75 4.35 4.37 2wmyE1 LEU 146 HB2 0.10 0.04 0.08 -0.04 1.64 1.81 2wmyE1 LEU 146 HB3 0.12 -0.01 0.16 -0.04 1.64 1.86 2wmyE1 LEU 146 HG 0.33 0.19 0.05 -0.04 1.64 2.17 2wmyE1 LEU 146 HD13 -0.00 -0.02 -0.09 -0.04 0.93 0.77 2wmyE1 LEU 146 HD23 0.18 -0.02 -0.09 -0.04 0.89 0.93 2wmyE1 GLY 147 H 0.01 0.28 -0.91 -0.55 8.43 7.26 2wmyE1 GLY 147 HA2 0.03 0.17 0.70 -0.51 4.01 4.40 2wmyE1 GLY 147 HA3 0.01 0.07 0.12 -0.51 4.01 3.70