============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 23 rings ring int. center anis. iso. PHE 7 1.000 22.814 -20.004 17.201 -99.200 -91.000 PHE 8 1.000 25.540 -19.284 9.612 -99.200 -91.000 PHE 22 1.000 22.394 -15.666 8.471 -99.200 -91.000 PHE 25 1.000 13.282 -13.984 2.998 -99.200 -91.000 PHE 36 1.000 21.653 -20.794 5.861 -99.200 -91.000 PHE 46 1.000 25.043 -34.045 6.082 -99.200 -91.000 TYR 48 0.840 25.590 -24.212 6.290 -99.200 -91.000 PHE 53 1.000 30.634 -16.918 6.401 -99.200 -91.000 HIS 54 0.900 34.780 -20.863 0.284 -99.200 -91.000 PHE 60 1.000 31.657 -6.659 -5.945 -99.200 -91.000 PHE 67 1.000 28.599 -29.602 5.040 -99.200 -91.000 HIS 70 0.900 36.321 -27.479 6.165 -99.200 -91.000 TYR 79 0.840 16.821 -31.111 0.188 -99.200 -91.000 PHE 83 1.000 18.942 -27.675 -2.822 -99.200 -91.000 PHE 88 1.000 16.727 -19.077 -10.462 -99.200 -91.000 HIS 92 0.900 20.592 -12.473 -5.781 -99.200 -91.000 PHE 112 1.000 26.300 -19.716 3.887 -99.200 -91.000 PHE 113 1.000 25.546 -15.194 -3.256 -99.200 -91.000 TRP 121 1.040 26.223 -9.178 -10.541 -99.200 -91.000 TRP6 121 1.020 26.441 -7.448 -8.963 -99.200 -91.000 HIS 125 0.900 24.546 -17.376 -8.005 -99.200 -91.000 PHE 128 1.000 19.329 -19.626 1.427 -99.200 -91.000 PHE 144 1.000 38.954 -9.833 10.322 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2x2aA1 MET 1 HA 0.01 -0.09 0.18 -0.75 4.52 3.87 2x2aA1 MET 1 HB2 0.01 -0.03 0.04 -0.04 2.15 2.13 2x2aA1 MET 1 HB3 0.02 -0.01 -0.01 -0.04 2.03 1.98 2x2aA1 MET 1 HG2 0.01 -0.04 0.01 -0.04 2.63 2.58 2x2aA1 MET 1 HG3 0.02 -0.00 -0.02 -0.04 2.56 2.51 2x2aA1 MET 1 HE3 0.01 -0.01 0.02 -0.04 2.10 2.07 2x2aA1 VAL 2 H 0.02 0.03 0.07 -0.55 8.24 7.81 2x2aA1 VAL 2 HA 0.03 -0.02 0.56 -0.75 4.13 3.95 2x2aA1 VAL 2 HB 0.02 -0.04 0.08 -0.04 2.12 2.14 2x2aA1 VAL 2 HG13 0.03 0.06 -0.08 -0.04 0.97 0.93 2x2aA1 VAL 2 HG23 0.02 -0.01 0.06 -0.04 0.95 0.98 2x2aA1 ASN 3 H 0.05 0.02 0.15 -0.55 8.53 8.21 2x2aA1 ASN 3 HA 0.05 0.11 0.39 -0.75 4.76 4.55 2x2aA1 ASN 3 HB2 0.09 -0.09 0.13 -0.04 2.88 2.96 2x2aA1 ASN 3 HB3 0.07 0.31 0.20 -0.04 2.79 3.33 2x2aA1 ASN 3 HD21 0.20 -0.08 0.01 -0.04 7.03 7.11 2x2aA1 ASN 3 HD22 0.27 0.02 -0.03 -0.04 7.74 7.96 2x2aA1 PRO 4 HA 0.03 0.13 0.58 -0.51 4.44 4.67 2x2aA1 PRO 4 HB2 0.05 0.01 -0.06 -0.04 2.28 2.24 2x2aA1 PRO 4 HB3 0.03 0.06 0.12 -0.04 2.02 2.19 2x2aA1 PRO 4 HG2 0.04 -0.04 0.08 -0.04 2.03 2.07 2x2aA1 PRO 4 HG3 0.04 0.05 0.07 -0.04 2.03 2.15 2x2aA1 PRO 4 HD2 0.05 0.13 0.36 -0.04 3.68 4.18 2x2aA1 PRO 4 HD3 0.04 0.18 0.23 -0.04 3.65 4.06 2x2aA1 THR 5 H 0.05 0.29 0.29 -0.55 8.28 8.36 2x2aA1 THR 5 HA 0.05 0.34 1.18 -0.75 4.39 5.20 2x2aA1 THR 5 HB 0.04 -0.00 0.10 -0.04 4.32 4.42 2x2aA1 THR 5 HG23 0.02 0.01 -0.15 -0.04 1.22 1.06 2x2aA1 VAL 6 H 0.13 0.49 0.41 -0.55 8.24 8.72 2x2aA1 VAL 6 HA 0.15 0.13 1.06 -0.75 4.13 4.71 2x2aA1 VAL 6 HB 0.05 0.17 0.20 -0.04 2.12 2.50 2x2aA1 VAL 6 HG13 0.08 -0.02 -0.16 -0.04 0.97 0.83 2x2aA1 VAL 6 HG23 0.22 -0.01 -0.11 -0.04 0.95 1.01 2x2aA1 PHE 7 H 0.01 0.70 0.39 -0.55 8.34 8.88 2x2aA1 PHE 7 HA 0.04 0.28 1.25 -0.75 4.62 5.44 2x2aA1 PHE 7 HB2 0.05 0.03 -0.02 -0.04 3.15 3.17 2x2aA1 PHE 7 HB3 0.04 -0.05 -0.13 -0.04 3.06 2.88 2x2aA1 PHE 7 HD2 0.09 -0.01 -0.41 -0.04 7.28 6.91 2x2aA1 PHE 7 HE2 0.06 0.02 -0.31 -0.04 7.38 7.11 2x2aA1 PHE 7 HZ 0.04 0.08 -0.25 -0.04 7.32 7.15 2x2aA1 PHE 8 H 0.29 0.72 0.41 -0.55 8.34 9.21 2x2aA1 PHE 8 HA 0.03 0.24 0.95 -0.75 4.62 5.08 2x2aA1 PHE 8 HB2 0.28 -0.08 0.14 -0.04 3.15 3.45 2x2aA1 PHE 8 HB3 0.23 0.03 -0.09 -0.04 3.06 3.19 2x2aA1 PHE 8 HD2 0.27 0.11 -0.11 -0.04 7.28 7.51 2x2aA1 PHE 8 HE2 -0.02 -0.00 -0.12 -0.04 7.38 7.20 2x2aA1 PHE 8 HZ -0.99 0.00 -0.12 -0.04 7.32 6.18 2x2aA1 ASP 9 H 0.29 0.78 0.25 -0.55 8.40 9.17 2x2aA1 ASP 9 HA 0.22 0.16 1.00 -0.75 4.63 5.25 2x2aA1 ASP 9 HB2 0.21 -0.10 0.18 -0.04 2.71 2.96 2x2aA1 ASP 9 HB3 0.14 0.05 -0.01 -0.04 2.70 2.84 2x2aA1 ILE 10 H 0.14 0.65 0.39 -0.55 8.25 8.88 2x2aA1 ILE 10 HA 0.14 0.33 0.91 -0.75 4.18 4.80 2x2aA1 ILE 10 HB 0.09 -0.09 0.10 -0.04 1.89 1.95 2x2aA1 ILE 10 HG12 0.22 0.00 -0.11 -0.04 1.49 1.56 2x2aA1 ILE 10 HG13 0.13 -0.03 -0.14 -0.04 1.21 1.13 2x2aA1 ILE 10 HG23 0.06 0.01 -0.14 -0.04 0.93 0.83 2x2aA1 ILE 10 HD13 0.36 0.01 -0.20 -0.04 0.88 1.01 2x2aA1 ALA 11 H 0.06 0.62 0.40 -0.55 8.40 8.94 2x2aA1 ALA 11 HA 0.02 0.23 0.70 -0.75 4.34 4.53 2x2aA1 ALA 11 HB3 0.02 -0.03 -0.26 -0.04 1.41 1.10 2x2aA1 VAL 12 H -0.03 0.80 0.15 -0.55 8.24 8.61 2x2aA1 VAL 12 HA -0.18 0.26 0.86 -0.75 4.13 4.32 2x2aA1 VAL 12 HB -0.10 0.07 0.10 -0.04 2.12 2.15 2x2aA1 VAL 12 HG13 -0.48 0.00 -0.16 -0.04 0.97 0.29 2x2aA1 VAL 12 HG23 -0.17 -0.00 -0.18 -0.04 0.95 0.56 2x2aA1 ASP 13 H -0.10 0.61 0.23 -0.55 8.40 8.59 2x2aA1 ASP 13 HA -0.04 0.03 0.38 -0.75 4.63 4.25 2x2aA1 ASP 13 HB2 -0.04 0.10 -0.01 -0.04 2.71 2.72 2x2aA1 ASP 13 HB3 -0.02 0.03 0.28 -0.04 2.70 2.96 2x2aA1 GLY 14 H -0.02 0.06 -0.47 -0.55 8.43 7.45 2x2aA1 GLY 14 HA2 -0.00 -0.02 0.18 -0.51 4.01 3.67 2x2aA1 GLY 14 HA3 -0.00 0.14 0.26 -0.51 4.01 3.90 2x2aA1 GLU 15 H -0.01 0.59 -0.47 -0.55 8.60 8.16 2x2aA1 GLU 15 HA 0.01 0.13 0.64 -0.75 4.29 4.32 2x2aA1 GLU 15 HB2 0.00 0.03 0.07 -0.04 2.09 2.15 2x2aA1 GLU 15 HB3 -0.00 0.02 0.14 -0.04 1.99 2.10 2x2aA1 GLU 15 HG2 0.02 -0.05 -0.02 -0.04 2.34 2.25 2x2aA1 GLU 15 HG3 0.02 0.16 -0.21 -0.04 2.34 2.27 2x2aA1 PRO 16 HA 0.03 0.04 0.40 -0.51 4.44 4.40 2x2aA1 PRO 16 HB2 0.03 0.02 -0.05 -0.04 2.28 2.23 2x2aA1 PRO 16 HB3 0.04 -0.01 0.02 -0.04 2.02 2.03 2x2aA1 PRO 16 HG2 0.02 0.02 0.08 -0.04 2.03 2.11 2x2aA1 PRO 16 HG3 0.02 0.05 0.07 -0.04 2.03 2.13 2x2aA1 PRO 16 HD2 0.02 0.08 0.22 -0.04 3.68 3.95 2x2aA1 PRO 16 HD3 0.02 0.28 0.31 -0.04 3.65 4.22 2x2aA1 LEU 17 H 0.04 0.69 0.46 -0.55 8.37 9.01 2x2aA1 LEU 17 HA 0.04 0.16 0.82 -0.75 4.35 4.62 2x2aA1 LEU 17 HB2 0.03 -0.00 -0.06 -0.04 1.64 1.57 2x2aA1 LEU 17 HB3 0.05 -0.01 0.04 -0.04 1.64 1.68 2x2aA1 LEU 17 HG 0.06 -0.07 -0.20 -0.04 1.64 1.39 2x2aA1 LEU 17 HD13 0.09 0.01 -0.02 -0.04 0.93 0.97 2x2aA1 LEU 17 HD23 0.09 -0.01 -0.15 -0.04 0.89 0.77 2x2aA1 GLY 18 H 0.06 0.40 0.36 -0.55 8.43 8.71 2x2aA1 GLY 18 HA2 0.03 0.08 0.32 -0.51 4.01 3.93 2x2aA1 GLY 18 HA3 0.03 0.07 0.50 -0.51 4.01 4.10 2x2aA1 ARG 19 H 0.03 0.18 0.21 -0.55 8.46 8.32 2x2aA1 ARG 19 HA 0.13 0.32 1.15 -0.75 4.34 5.19 2x2aA1 ARG 19 HB2 0.04 0.00 -0.03 -0.04 1.90 1.88 2x2aA1 ARG 19 HB3 0.01 -0.05 0.07 -0.04 1.80 1.78 2x2aA1 ARG 19 HG2 0.04 -0.06 -0.41 -0.04 1.67 1.20 2x2aA1 ARG 19 HG3 0.22 0.11 -0.11 -0.04 1.67 1.85 2x2aA1 ARG 19 HD2 -0.07 -0.02 -0.11 -0.04 3.22 2.98 2x2aA1 ARG 19 HD3 -0.05 -0.01 -0.16 -0.04 3.22 2.96 2x2aA1 VAL 20 H 0.12 0.69 0.39 -0.55 8.24 8.90 2x2aA1 VAL 20 HA -0.16 0.19 1.00 -0.75 4.13 4.41 2x2aA1 VAL 20 HB -0.05 -0.03 0.12 -0.04 2.12 2.12 2x2aA1 VAL 20 HG13 -0.66 0.00 -0.07 -0.04 0.97 0.20 2x2aA1 VAL 20 HG23 0.02 0.02 -0.12 -0.04 0.95 0.83 2x2aA1 SER 21 H -0.28 0.57 0.36 -0.55 8.46 8.56 2x2aA1 SER 21 HA -0.16 0.36 1.28 -0.75 4.49 5.21 2x2aA1 SER 21 HB2 -0.02 0.09 0.11 -0.04 3.95 4.09 2x2aA1 SER 21 HB3 -0.02 -0.00 0.02 -0.04 3.93 3.89 2x2aA1 PHE 22 H 0.04 0.61 0.40 -0.55 8.34 8.85 2x2aA1 PHE 22 HA -0.16 0.16 1.01 -0.75 4.62 4.88 2x2aA1 PHE 22 HB2 -0.16 -0.06 -0.05 -0.04 3.15 2.84 2x2aA1 PHE 22 HB3 -0.32 0.06 -0.17 -0.04 3.06 2.59 2x2aA1 PHE 22 HD2 -0.30 0.03 -0.28 -0.04 7.28 6.69 2x2aA1 PHE 22 HE2 -0.74 0.01 -0.18 -0.04 7.38 6.43 2x2aA1 PHE 22 HZ -0.07 -0.00 -0.16 -0.04 7.32 7.06 2x2aA1 GLU 23 H -0.09 0.56 0.30 -0.55 8.60 8.82 2x2aA1 GLU 23 HA -0.05 0.26 0.96 -0.75 4.29 4.71 2x2aA1 GLU 23 HB2 -0.02 -0.01 0.09 -0.04 2.09 2.10 2x2aA1 GLU 23 HB3 -0.15 -0.01 0.13 -0.04 1.99 1.91 2x2aA1 GLU 23 HG2 -0.09 -0.06 -0.38 -0.04 2.34 1.78 2x2aA1 GLU 23 HG3 0.02 0.10 -0.03 -0.04 2.34 2.39 2x2aA1 LEU 24 H -0.07 0.75 0.27 -0.55 8.37 8.78 2x2aA1 LEU 24 HA -0.34 0.16 0.98 -0.75 4.35 4.39 2x2aA1 LEU 24 HB2 0.02 0.00 0.11 -0.04 1.64 1.74 2x2aA1 LEU 24 HB3 0.05 -0.02 0.04 -0.04 1.64 1.67 2x2aA1 LEU 24 HG 0.02 0.04 -0.20 -0.04 1.64 1.46 2x2aA1 LEU 24 HD13 0.20 0.02 -0.11 -0.04 0.93 1.00 2x2aA1 LEU 24 HD23 -0.22 0.01 -0.25 -0.04 0.89 0.40 2x2aA1 PHE 25 H -0.16 0.83 0.26 -0.55 8.34 8.71 2x2aA1 PHE 25 HA 0.00 0.10 0.36 -0.75 4.62 4.33 2x2aA1 PHE 25 HB2 0.00 0.06 0.10 -0.04 3.15 3.27 2x2aA1 PHE 25 HB3 -0.01 -0.07 0.09 -0.04 3.06 3.04 2x2aA1 PHE 25 HD2 -0.05 -0.01 -0.28 -0.04 7.28 6.90 2x2aA1 PHE 25 HE2 -0.08 0.05 -0.16 -0.04 7.38 7.15 2x2aA1 PHE 25 HZ -0.07 0.04 -0.17 -0.04 7.32 7.07 2x2aA1 ALA 26 H 0.11 0.61 0.18 -0.55 8.40 8.76 2x2aA1 ALA 26 HA 0.08 -0.01 0.14 -0.75 4.34 3.81 2x2aA1 ALA 26 HB3 0.06 0.04 0.06 -0.04 1.41 1.53 2x2aA1 ASP 27 H 0.10 0.06 -0.25 -0.55 8.40 7.76 2x2aA1 ASP 27 HA 0.03 0.17 0.58 -0.75 4.63 4.65 2x2aA1 ASP 27 HB2 0.01 0.04 0.05 -0.04 2.71 2.77 2x2aA1 ASP 27 HB3 0.04 0.10 0.07 -0.04 2.70 2.87 2x2aA1 LYS 28 H 0.08 0.26 -0.32 -0.55 8.42 7.89 2x2aA1 LYS 28 HA 0.01 0.23 0.95 -0.75 4.32 4.76 2x2aA1 LYS 28 HB2 0.04 0.03 0.03 -0.04 1.87 1.92 2x2aA1 LYS 28 HB3 -0.01 -0.05 -0.00 -0.04 1.79 1.69 2x2aA1 LYS 28 HG2 -0.04 -0.11 -0.28 -0.04 1.46 1.00 2x2aA1 LYS 28 HG3 -0.14 -0.01 -0.08 -0.04 1.46 1.19 2x2aA1 LYS 28 HD2 -0.04 -0.03 -0.02 -0.04 1.69 1.55 2x2aA1 LYS 28 HD3 -0.02 0.15 -0.08 -0.04 1.68 1.69 2x2aA1 LYS 28 HE2 -0.05 0.01 -0.04 -0.04 2.99 2.86 2x2aA1 LYS 28 HE3 -0.05 0.03 -0.08 -0.04 2.99 2.86 2x2aA1 VAL 29 H 0.10 0.49 0.09 -0.55 8.24 8.37 2x2aA1 VAL 29 HA 0.03 0.22 0.90 -0.75 4.13 4.54 2x2aA1 VAL 29 HB 0.09 -0.22 0.19 -0.04 2.12 2.14 2x2aA1 VAL 29 HG13 0.02 0.03 0.00 -0.04 0.97 0.98 2x2aA1 VAL 29 HG23 0.18 0.02 0.14 -0.04 0.95 1.25 2x2aA1 PRO 30 HA 0.05 0.01 0.36 -0.51 4.44 4.35 2x2aA1 PRO 30 HB2 0.01 0.00 0.01 -0.04 2.28 2.26 2x2aA1 PRO 30 HB3 0.03 0.27 0.15 -0.04 2.02 2.42 2x2aA1 PRO 30 HG2 0.00 -0.08 0.08 -0.04 2.03 1.99 2x2aA1 PRO 30 HG3 0.01 0.12 0.02 -0.04 2.03 2.14 2x2aA1 PRO 30 HD2 0.02 0.18 -0.13 -0.04 3.68 3.71 2x2aA1 PRO 30 HD3 0.03 0.25 -0.31 -0.04 3.65 3.58 2x2aA1 LYS 31 H 0.01 0.17 -0.11 -0.55 8.42 7.94 2x2aA1 LYS 31 HA -0.00 0.11 0.44 -0.75 4.32 4.11 2x2aA1 LYS 31 HB2 -0.09 0.05 0.08 -0.04 1.87 1.88 2x2aA1 LYS 31 HB3 -0.01 -0.02 0.06 -0.04 1.79 1.78 2x2aA1 LYS 31 HG2 -0.42 -0.01 -0.19 -0.04 1.46 0.80 2x2aA1 LYS 31 HG3 -0.51 0.00 0.03 -0.04 1.46 0.94 2x2aA1 LYS 31 HD2 -0.26 0.02 -0.00 -0.04 1.69 1.41 2x2aA1 LYS 31 HD3 -0.13 0.03 -0.03 -0.04 1.68 1.51 2x2aA1 LYS 31 HE2 -1.15 -0.02 -0.04 -0.04 2.99 1.74 2x2aA1 LYS 31 HE3 -1.28 0.01 -0.02 -0.04 2.99 1.66 2x2aA1 THR 32 H 0.07 0.10 -0.20 -0.55 8.28 7.70 2x2aA1 THR 32 HA 0.16 0.09 0.43 -0.75 4.39 4.32 2x2aA1 THR 32 HB 0.06 0.08 0.07 -0.04 4.32 4.49 2x2aA1 THR 32 HG23 -0.25 0.02 -0.08 -0.04 1.22 0.87 2x2aA1 ALA 33 H 0.06 0.63 -0.08 -0.55 8.40 8.45 2x2aA1 ALA 33 HA 0.11 0.02 0.44 -0.75 4.34 4.15 2x2aA1 ALA 33 HB3 0.10 0.02 -0.11 -0.04 1.41 1.37 2x2aA1 GLU 34 H 0.04 0.58 -0.21 -0.55 8.60 8.46 2x2aA1 GLU 34 HA 0.02 0.00 0.47 -0.75 4.29 4.03 2x2aA1 GLU 34 HB2 0.03 0.05 0.14 -0.04 2.09 2.27 2x2aA1 GLU 34 HB3 0.07 0.10 0.19 -0.04 1.99 2.31 2x2aA1 GLU 34 HG2 0.03 0.02 -0.01 -0.04 2.34 2.34 2x2aA1 GLU 34 HG3 -0.03 -0.02 -0.22 -0.04 2.34 2.03 2x2aA1 ASN 35 H -0.01 0.49 -0.18 -0.55 8.53 8.28 2x2aA1 ASN 35 HA -0.27 -0.02 0.43 -0.75 4.76 4.14 2x2aA1 ASN 35 HB2 -0.24 0.04 0.13 -0.04 2.88 2.78 2x2aA1 ASN 35 HB3 -0.02 0.16 0.16 -0.04 2.79 3.04 2x2aA1 ASN 35 HD21 0.25 0.29 0.12 -0.04 7.03 7.64 2x2aA1 ASN 35 HD22 0.22 -0.01 -0.03 -0.04 7.74 7.88 2x2aA1 PHE 36 H 0.07 0.46 -0.15 -0.55 8.34 8.17 2x2aA1 PHE 36 HA 0.09 0.03 0.43 -0.75 4.62 4.40 2x2aA1 PHE 36 HB2 -0.20 0.05 0.06 -0.04 3.15 3.03 2x2aA1 PHE 36 HB3 0.04 0.08 0.08 -0.04 3.06 3.22 2x2aA1 PHE 36 HD2 0.04 0.05 -0.19 -0.04 7.28 7.14 2x2aA1 PHE 36 HE2 -1.24 -0.02 -0.16 -0.04 7.38 5.93 2x2aA1 PHE 36 HZ -1.37 -0.02 -0.16 -0.04 7.32 5.73 2x2aA1 ARG 37 H 0.11 0.58 -0.23 -0.55 8.46 8.37 2x2aA1 ARG 37 HA 0.07 -0.00 0.25 -0.75 4.34 3.90 2x2aA1 ARG 37 HB2 0.08 0.06 0.05 -0.04 1.90 2.05 2x2aA1 ARG 37 HB3 0.01 0.08 0.14 -0.04 1.80 1.98 2x2aA1 ARG 37 HG2 -0.01 -0.06 -0.18 -0.04 1.67 1.38 2x2aA1 ARG 37 HG3 0.04 -0.02 -0.05 -0.04 1.67 1.60 2x2aA1 ARG 37 HD2 0.01 -0.00 -0.03 -0.04 3.22 3.16 2x2aA1 ARG 37 HD3 0.02 -0.00 -0.03 -0.04 3.22 3.17 2x2aA1 ALA 38 H -0.09 0.71 -0.01 -0.55 8.40 8.47 2x2aA1 ALA 38 HA -0.15 -0.01 0.56 -0.75 4.34 3.98 2x2aA1 ALA 38 HB3 -0.20 0.01 0.12 -0.04 1.41 1.31 2x2aA1 LEU 39 H -0.27 0.64 -0.12 -0.55 8.37 8.07 2x2aA1 LEU 39 HA -0.50 0.10 0.56 -0.75 4.35 3.76 2x2aA1 LEU 39 HB2 -0.76 0.11 0.16 -0.04 1.64 1.11 2x2aA1 LEU 39 HB3 -1.36 -0.16 0.12 -0.04 1.64 0.20 2x2aA1 LEU 39 HG -0.24 0.08 0.09 -0.04 1.64 1.53 2x2aA1 LEU 39 HD13 -0.05 -0.01 0.02 -0.04 0.93 0.86 2x2aA1 LEU 39 HD23 -0.15 -0.01 -0.08 -0.04 0.89 0.61 2x2aA1 SER 40 H -0.25 0.46 -0.32 -0.55 8.46 7.79 2x2aA1 SER 40 HA -0.04 -0.04 0.54 -0.75 4.49 4.20 2x2aA1 SER 40 HB2 -0.09 0.17 0.12 -0.04 3.95 4.11 2x2aA1 SER 40 HB3 -0.03 -0.07 0.02 -0.04 3.93 3.80 2x2aA1 THR 41 H -0.16 0.39 -0.07 -0.55 8.28 7.89 2x2aA1 THR 41 HA -0.10 0.11 0.76 -0.75 4.39 4.41 2x2aA1 THR 41 HB -0.07 0.00 0.14 -0.04 4.32 4.35 2x2aA1 THR 41 HG23 -0.05 0.02 0.06 -0.04 1.22 1.21 2x2aA1 GLY 42 H -0.25 0.32 -0.23 -0.55 8.43 7.73 2x2aA1 GLY 42 HA2 -0.31 0.15 0.24 -0.51 4.01 3.58 2x2aA1 GLY 42 HA3 -0.18 0.12 0.43 -0.51 4.01 3.87 2x2aA1 GLU 43 H -0.20 0.14 -0.14 -0.55 8.60 7.85 2x2aA1 GLU 43 HA -0.14 0.12 0.20 -0.75 4.29 3.72 2x2aA1 GLU 43 HB2 -0.11 0.02 0.08 -0.04 2.09 2.03 2x2aA1 GLU 43 HB3 -0.11 0.01 0.06 -0.04 1.99 1.91 2x2aA1 GLU 43 HG2 -0.19 -0.00 0.12 -0.04 2.34 2.22 2x2aA1 GLU 43 HG3 -0.17 0.03 -0.14 -0.04 2.34 2.02 2x2aA1 LYS 44 H -0.41 0.11 -0.28 -0.55 8.42 7.29 2x2aA1 LYS 44 HA -0.26 0.17 0.78 -0.75 4.32 4.26 2x2aA1 LYS 44 HB2 -1.22 0.02 -0.04 -0.04 1.87 0.58 2x2aA1 LYS 44 HB3 -0.52 0.03 0.11 -0.04 1.79 1.38 2x2aA1 LYS 44 HG2 -0.39 -0.06 -0.03 -0.04 1.46 0.94 2x2aA1 LYS 44 HG3 -0.35 0.00 0.00 -0.04 1.46 1.08 2x2aA1 LYS 44 HD2 -0.16 0.05 0.00 -0.04 1.69 1.54 2x2aA1 LYS 44 HD3 -0.20 0.04 -0.22 -0.04 1.68 1.26 2x2aA1 LYS 44 HE2 -0.18 -0.06 -0.03 -0.04 2.99 2.68 2x2aA1 LYS 44 HE3 -0.18 -0.00 -0.01 -0.04 2.99 2.75 2x2aA1 GLY 45 H -0.31 0.56 -0.20 -0.55 8.43 7.93 2x2aA1 GLY 45 HA2 -0.12 0.04 0.31 -0.51 4.01 3.73 2x2aA1 GLY 45 HA3 -0.08 0.12 0.67 -0.51 4.01 4.20 2x2aA1 PHE 46 H -0.71 0.18 -0.11 -0.55 8.34 7.13 2x2aA1 PHE 46 HA -0.22 0.14 0.47 -0.75 4.62 4.26 2x2aA1 PHE 46 HB2 -0.23 -0.06 0.05 -0.04 3.15 2.86 2x2aA1 PHE 46 HB3 -0.06 0.13 -0.03 -0.04 3.06 3.06 2x2aA1 PHE 46 HD2 -0.20 0.03 -0.35 -0.04 7.28 6.72 2x2aA1 PHE 46 HE2 -0.05 0.02 -0.21 -0.04 7.38 7.10 2x2aA1 PHE 46 HZ -0.07 0.01 -0.08 -0.04 7.32 7.14 2x2aA1 GLY 47 H -0.69 0.32 0.18 -0.55 8.43 7.70 2x2aA1 GLY 47 HA2 -1.07 -0.01 0.34 -0.51 4.01 2.76 2x2aA1 GLY 47 HA3 -0.57 0.26 0.81 -0.51 4.01 4.00 2x2aA1 TYR 48 H -0.44 0.59 0.19 -0.55 8.29 8.08 2x2aA1 TYR 48 HA -0.07 -0.00 0.27 -0.75 4.56 4.00 2x2aA1 TYR 48 HB2 -0.28 0.09 -0.00 -0.04 3.06 2.82 2x2aA1 TYR 48 HB3 -0.33 -0.07 0.00 -0.04 2.98 2.54 2x2aA1 TYR 48 HD2 -0.08 -0.02 -0.12 -0.04 7.15 6.89 2x2aA1 TYR 48 HE2 -0.40 0.08 0.05 -0.04 6.85 6.54 2x2aA1 LYS 49 H -0.12 0.10 -0.25 -0.55 8.42 7.60 2x2aA1 LYS 49 HA -0.06 0.03 0.26 -0.75 4.32 3.80 2x2aA1 LYS 49 HB2 -0.07 0.02 0.02 -0.04 1.87 1.79 2x2aA1 LYS 49 HB3 -0.07 -0.00 -0.01 -0.04 1.79 1.67 2x2aA1 LYS 49 HG2 -0.01 0.04 -0.28 -0.04 1.46 1.17 2x2aA1 LYS 49 HG3 -0.02 0.02 -0.11 -0.04 1.46 1.30 2x2aA1 LYS 49 HD2 -0.02 -0.02 0.03 -0.04 1.69 1.63 2x2aA1 LYS 49 HD3 -0.03 -0.02 -0.04 -0.04 1.68 1.56 2x2aA1 LYS 49 HE2 0.00 0.01 0.01 -0.04 2.99 2.97 2x2aA1 LYS 49 HE3 0.01 0.08 0.12 -0.04 2.99 3.16 2x2aA1 GLY 50 H -0.01 0.72 0.33 -0.55 8.43 8.92 2x2aA1 GLY 50 HA2 0.01 -0.03 0.37 -0.51 4.01 3.85 2x2aA1 GLY 50 HA3 0.02 0.08 0.61 -0.51 4.01 4.22 2x2aA1 SER 51 H 0.04 0.53 -0.23 -0.55 8.46 8.26 2x2aA1 SER 51 HA 0.21 0.12 0.56 -0.75 4.49 4.63 2x2aA1 SER 51 HB2 0.17 -0.18 -0.07 -0.04 3.95 3.83 2x2aA1 SER 51 HB3 0.23 0.12 -0.06 -0.04 3.93 4.18 2x2aA1 CYS 52 H 0.11 0.11 0.16 -0.55 8.50 8.33 2x2aA1 CYS 52 HA 0.07 0.24 1.07 -0.75 4.58 5.21 2x2aA1 CYS 52 HB2 0.10 0.12 0.04 -0.04 2.97 3.19 2x2aA1 CYS 52 HB3 0.06 0.02 -0.16 -0.04 2.97 2.84 2x2aA1 PHE 53 H 0.31 0.67 0.27 -0.55 8.34 9.03 2x2aA1 PHE 53 HA 0.01 0.06 0.83 -0.75 4.62 4.77 2x2aA1 PHE 53 HB2 0.05 0.03 0.16 -0.04 3.15 3.36 2x2aA1 PHE 53 HB3 0.02 0.01 -0.07 -0.04 3.06 2.97 2x2aA1 PHE 53 HD2 0.04 0.03 -0.43 -0.04 7.28 6.88 2x2aA1 PHE 53 HE2 0.25 0.04 -0.23 -0.04 7.38 7.39 2x2aA1 PHE 53 HZ 0.69 -0.01 -0.17 -0.04 7.32 7.79 2x2aA1 HIS 54 H 0.04 0.16 0.15 -0.55 8.41 8.22 2x2aA1 HIS 54 HA 0.06 0.13 0.41 -0.75 4.63 4.48 2x2aA1 HIS 54 HB2 0.03 0.08 0.09 -0.04 3.26 3.41 2x2aA1 HIS 54 HB3 0.03 -0.00 -0.10 -0.04 3.20 3.07 2x2aA1 HIS 54 HD2 0.00 0.14 -0.31 -0.04 6.97 6.76 2x2aA1 HIS 54 HE1 -0.07 -0.00 -0.16 -0.04 7.75 7.47 2x2aA1 ARG 55 H -0.28 0.30 -0.13 -0.55 8.46 7.79 2x2aA1 ARG 55 HA -0.06 0.28 0.79 -0.75 4.34 4.59 2x2aA1 ARG 55 HB2 -0.31 0.05 -0.20 -0.04 1.90 1.40 2x2aA1 ARG 55 HB3 -0.37 -0.12 0.12 -0.04 1.80 1.39 2x2aA1 ARG 55 HG2 -0.08 -0.06 -0.21 -0.04 1.67 1.28 2x2aA1 ARG 55 HG3 -0.06 0.16 -0.05 -0.04 1.67 1.69 2x2aA1 ARG 55 HD2 -0.07 -0.03 -0.07 -0.04 3.22 3.02 2x2aA1 ARG 55 HD3 -0.09 -0.08 -0.07 -0.04 3.22 2.94 2x2aA1 ILE 56 H 0.02 0.69 0.17 -0.55 8.25 8.59 2x2aA1 ILE 56 HA 0.06 0.09 1.05 -0.75 4.18 4.63 2x2aA1 ILE 56 HB 0.08 0.07 0.07 -0.04 1.89 2.06 2x2aA1 ILE 56 HG12 0.08 -0.11 -0.09 -0.04 1.49 1.33 2x2aA1 ILE 56 HG13 0.11 0.05 -0.27 -0.04 1.21 1.06 2x2aA1 ILE 56 HG23 0.07 0.02 -0.21 -0.04 0.93 0.77 2x2aA1 ILE 56 HD13 0.07 -0.00 -0.08 -0.04 0.88 0.83 2x2aA1 ILE 57 H 0.07 0.73 0.24 -0.55 8.25 8.74 2x2aA1 ILE 57 HA 0.04 0.37 0.81 -0.75 4.18 4.65 2x2aA1 ILE 57 HB 0.07 -0.15 0.16 -0.04 1.89 1.93 2x2aA1 ILE 57 HG12 -0.02 -0.07 -0.31 -0.04 1.49 1.05 2x2aA1 ILE 57 HG13 -0.07 -0.01 -0.13 -0.04 1.21 0.96 2x2aA1 ILE 57 HG23 -0.05 0.03 -0.09 -0.04 0.93 0.77 2x2aA1 ILE 57 HD13 -0.04 0.10 -0.38 -0.04 0.88 0.52 2x2aA1 PRO 58 HA 0.09 -0.07 0.32 -0.51 4.44 4.26 2x2aA1 PRO 58 HB2 0.06 0.01 0.00 -0.04 2.28 2.31 2x2aA1 PRO 58 HB3 0.04 0.04 0.03 -0.04 2.02 2.09 2x2aA1 PRO 58 HG2 0.04 0.13 -0.15 -0.04 2.03 2.01 2x2aA1 PRO 58 HG3 0.05 0.11 0.02 -0.04 2.03 2.17 2x2aA1 PRO 58 HD2 0.07 0.05 0.04 -0.04 3.68 3.79 2x2aA1 PRO 58 HD3 0.06 0.34 0.25 -0.04 3.65 4.26 2x2aA1 GLY 59 H 0.06 0.10 0.12 -0.55 8.43 8.17 2x2aA1 GLY 59 HA2 -0.03 0.01 0.29 -0.51 4.01 3.77 2x2aA1 GLY 59 HA3 -0.03 0.15 0.56 -0.51 4.01 4.19 2x2aA1 PHE 60 H 0.24 0.44 -0.17 -0.55 8.34 8.29 2x2aA1 PHE 60 HA 0.14 0.13 0.78 -0.75 4.62 4.92 2x2aA1 PHE 60 HB2 0.06 0.09 0.04 -0.04 3.15 3.29 2x2aA1 PHE 60 HB3 0.10 -0.04 -0.07 -0.04 3.06 3.01 2x2aA1 PHE 60 HD2 0.25 0.06 -0.21 -0.04 7.28 7.34 2x2aA1 PHE 60 HE2 -0.06 -0.02 -0.06 -0.04 7.38 7.20 2x2aA1 PHE 60 HZ -0.06 -0.03 -0.05 -0.04 7.32 7.14 2x2aA1 MET 61 H 0.21 0.54 0.29 -0.55 8.47 8.96 2x2aA1 MET 61 HA 0.17 0.15 0.64 -0.75 4.52 4.73 2x2aA1 MET 61 HB2 0.32 -0.02 -0.22 -0.04 2.15 2.19 2x2aA1 MET 61 HB3 0.13 0.04 -0.46 -0.04 2.03 1.70 2x2aA1 MET 61 HG2 0.03 -0.05 -0.16 -0.04 2.63 2.41 2x2aA1 MET 61 HG3 0.06 -0.02 -0.52 -0.04 2.56 2.05 2x2aA1 MET 61 HE3 -0.13 0.01 -0.11 -0.04 2.10 1.82 2x2aA1 CYS 62 H 0.20 0.56 0.25 -0.55 8.50 8.96 2x2aA1 CYS 62 HA 0.11 0.17 0.99 -0.75 4.58 5.09 2x2aA1 CYS 62 HB2 0.10 -0.06 0.19 -0.04 2.97 3.16 2x2aA1 CYS 62 HB3 -0.11 0.02 -0.02 -0.04 2.97 2.83 2x2aA1 GLN 63 H 0.09 0.81 0.31 -0.55 8.47 9.14 2x2aA1 GLN 63 HA 0.05 0.22 1.13 -0.75 4.36 5.01 2x2aA1 GLN 63 HB2 -0.01 -0.04 -0.01 -0.04 2.15 2.04 2x2aA1 GLN 63 HB3 -0.17 0.08 0.19 -0.04 2.02 2.08 2x2aA1 GLN 63 HG2 -0.13 -0.11 -0.20 -0.04 2.40 1.91 2x2aA1 GLN 63 HG3 -0.01 0.16 0.04 -0.04 2.39 2.54 2x2aA1 GLN 63 HE21 0.08 0.05 -0.06 -0.04 6.97 7.00 2x2aA1 GLN 63 HE22 0.16 -0.06 -0.07 -0.04 7.69 7.68 2x2aA1 GLY 64 H -0.67 0.62 0.35 -0.55 8.43 8.18 2x2aA1 GLY 64 HA2 -0.19 0.05 0.88 -0.51 4.01 4.24 2x2aA1 GLY 64 HA3 -0.96 0.06 0.34 -0.51 4.01 2.93 2x2aA1 GLY 65 H -0.28 0.27 0.12 -0.55 8.43 7.99 2x2aA1 GLY 65 HA2 0.26 0.07 0.29 -0.51 4.01 4.12 2x2aA1 GLY 65 HA3 0.15 0.27 0.65 -0.51 4.01 4.57 2x2aA1 ASP 66 H -0.03 0.16 -0.21 -0.55 8.40 7.78 2x2aA1 ASP 66 HA -0.20 0.17 0.61 -0.75 4.63 4.45 2x2aA1 ASP 66 HB2 -0.22 0.23 -0.04 -0.04 2.71 2.63 2x2aA1 ASP 66 HB3 -0.28 0.06 0.14 -0.04 2.70 2.58 2x2aA1 PHE 67 H -0.49 0.35 0.04 -0.55 8.34 7.69 2x2aA1 PHE 67 HA -0.20 0.18 0.36 -0.75 4.62 4.20 2x2aA1 PHE 67 HB2 0.03 0.19 0.12 -0.04 3.15 3.45 2x2aA1 PHE 67 HB3 0.09 -0.04 -0.11 -0.04 3.06 2.96 2x2aA1 PHE 67 HD2 0.05 0.05 -0.15 -0.04 7.28 7.19 2x2aA1 PHE 67 HE2 -0.11 0.08 -0.02 -0.04 7.38 7.29 2x2aA1 PHE 67 HZ -0.03 0.17 -0.06 -0.04 7.32 7.36 2x2aA1 THR 68 H -0.52 -0.20 -0.19 -0.55 8.28 6.82 2x2aA1 THR 68 HA -0.14 0.40 1.02 -0.75 4.39 4.92 2x2aA1 THR 68 HB -0.17 0.14 0.05 -0.04 4.32 4.31 2x2aA1 THR 68 HG23 -0.44 0.03 -0.09 -0.04 1.22 0.67 2x2aA1 ARG 69 H -0.36 -0.25 -0.03 -0.55 8.46 7.28 2x2aA1 ARG 69 HA -0.09 0.40 0.98 -0.75 4.34 4.88 2x2aA1 ARG 69 HB2 -0.16 -0.29 -0.06 -0.04 1.90 1.35 2x2aA1 ARG 69 HB3 -0.09 0.10 0.02 -0.04 1.80 1.79 2x2aA1 ARG 69 HG2 -0.14 -0.13 -0.38 -0.04 1.67 0.99 2x2aA1 ARG 69 HG3 -0.10 0.10 -0.23 -0.04 1.67 1.39 2x2aA1 ARG 69 HD2 -0.05 0.00 -0.03 -0.04 3.22 3.10 2x2aA1 ARG 69 HD3 -0.05 0.17 -0.01 -0.04 3.22 3.28 2x2aA1 HIS 70 H -0.43 0.05 0.04 -0.55 8.41 7.52 2x2aA1 HIS 70 HA -0.08 0.12 0.37 -0.75 4.63 4.28 2x2aA1 HIS 70 HB2 -0.03 0.18 -0.16 -0.04 3.26 3.21 2x2aA1 HIS 70 HB3 -0.01 -0.01 0.13 -0.04 3.20 3.26 2x2aA1 HIS 70 HD2 -0.01 0.06 -0.36 -0.04 6.97 6.61 2x2aA1 HIS 70 HE1 0.07 0.07 -0.09 -0.04 7.75 7.76 2x2aA1 ASN 71 H -0.25 -0.31 -0.20 -0.55 8.53 7.22 2x2aA1 ASN 71 HA -0.19 0.23 0.77 -0.75 4.76 4.82 2x2aA1 ASN 71 HB2 -0.03 0.04 0.12 -0.04 2.88 2.97 2x2aA1 ASN 71 HB3 -0.02 0.17 -0.25 -0.04 2.79 2.65 2x2aA1 ASN 71 HD21 -0.03 -0.03 -0.04 -0.04 7.03 6.89 2x2aA1 ASN 71 HD22 -0.01 0.05 -0.04 -0.04 7.74 7.70 2x2aA1 GLY 72 H -0.50 -0.15 0.06 -0.55 8.43 7.29 2x2aA1 GLY 72 HA2 -0.26 0.02 0.29 -0.51 4.01 3.55 2x2aA1 GLY 72 HA3 -0.10 0.33 0.81 -0.51 4.01 4.55 2x2aA1 THR 73 H -0.15 -0.01 -0.23 -0.55 8.28 7.34 2x2aA1 THR 73 HA -0.06 0.28 0.57 -0.75 4.39 4.42 2x2aA1 THR 73 HB -0.05 0.06 0.08 -0.04 4.32 4.37 2x2aA1 THR 73 HG23 -0.04 0.03 -0.11 -0.04 1.22 1.06 2x2aA1 GLY 74 H -0.17 -0.22 -0.25 -0.55 8.43 7.24 2x2aA1 GLY 74 HA2 -0.13 0.41 0.90 -0.51 4.01 4.68 2x2aA1 GLY 74 HA3 -0.20 -0.20 0.31 -0.51 4.01 3.40 2x2aA1 GLY 75 H -0.34 0.03 0.13 -0.55 8.43 7.70 2x2aA1 GLY 75 HA2 -0.76 -0.09 0.48 -0.51 4.01 3.14 2x2aA1 GLY 75 HA3 -0.25 0.16 0.86 -0.51 4.01 4.26 2x2aA1 LYS 76 H -0.40 0.27 0.19 -0.55 8.42 7.93 2x2aA1 LYS 76 HA -0.05 0.30 0.60 -0.75 4.32 4.42 2x2aA1 LYS 76 HB2 -0.09 0.10 -0.09 -0.04 1.87 1.74 2x2aA1 LYS 76 HB3 -0.17 0.04 -0.10 -0.04 1.79 1.52 2x2aA1 LYS 76 HG2 -0.24 -0.19 -0.10 -0.04 1.46 0.89 2x2aA1 LYS 76 HG3 -0.24 0.15 -0.27 -0.04 1.46 1.07 2x2aA1 LYS 76 HD2 -0.33 0.03 -0.13 -0.04 1.69 1.22 2x2aA1 LYS 76 HD3 -0.27 -0.03 -0.12 -0.04 1.68 1.22 2x2aA1 LYS 76 HE2 -0.41 -0.07 -0.11 -0.04 2.99 2.36 2x2aA1 LYS 76 HE3 -1.88 0.04 -0.14 -0.04 2.99 0.97 2x2aA1 SER 77 H 0.10 0.51 0.08 -0.55 8.46 8.61 2x2aA1 SER 77 HA 0.12 0.16 0.57 -0.75 4.49 4.59 2x2aA1 SER 77 HB2 0.04 -0.07 0.07 -0.04 3.95 3.94 2x2aA1 SER 77 HB3 0.41 0.13 -0.02 -0.04 3.93 4.40 2x2aA1 ILE 78 H -0.32 0.16 0.10 -0.55 8.25 7.64 2x2aA1 ILE 78 HA 0.09 0.18 0.55 -0.75 4.18 4.24 2x2aA1 ILE 78 HB -0.29 0.03 0.12 -0.04 1.89 1.72 2x2aA1 ILE 78 HG12 -0.95 -0.06 0.05 -0.04 1.49 0.48 2x2aA1 ILE 78 HG13 -1.49 0.05 -0.27 -0.04 1.21 -0.55 2x2aA1 ILE 78 HG23 -0.24 0.01 0.00 -0.04 0.93 0.65 2x2aA1 ILE 78 HD13 -0.34 0.01 -0.10 -0.04 0.88 0.41 2x2aA1 TYR 79 H -0.20 0.05 -0.45 -0.55 8.29 7.14 2x2aA1 TYR 79 HA -0.02 0.20 0.74 -0.75 4.56 4.73 2x2aA1 TYR 79 HB2 -0.04 0.07 -0.16 -0.04 3.06 2.89 2x2aA1 TYR 79 HB3 -0.04 0.02 0.10 -0.04 2.98 3.01 2x2aA1 TYR 79 HD2 -0.58 0.06 -0.10 -0.04 7.15 6.49 2x2aA1 TYR 79 HE2 -0.59 0.03 -0.06 -0.04 6.85 6.19 2x2aA1 GLY 80 H 0.05 0.25 -0.40 -0.55 8.43 7.79 2x2aA1 GLY 80 HA2 0.03 0.04 0.26 -0.51 4.01 3.84 2x2aA1 GLY 80 HA3 0.07 0.20 0.79 -0.51 4.01 4.56 2x2aA1 GLU 81 H 0.02 0.15 0.13 -0.55 8.60 8.37 2x2aA1 GLU 81 HA -0.01 0.00 0.40 -0.75 4.29 3.92 2x2aA1 GLU 81 HB2 -0.01 -0.02 0.15 -0.04 2.09 2.16 2x2aA1 GLU 81 HB3 0.02 0.00 0.12 -0.04 1.99 2.09 2x2aA1 GLU 81 HG2 -0.00 0.03 -0.14 -0.04 2.34 2.19 2x2aA1 GLU 81 HG3 -0.04 0.02 0.06 -0.04 2.34 2.34 2x2aA1 LYS 82 H 0.09 0.14 -0.15 -0.55 8.42 7.95 2x2aA1 LYS 82 HA 0.16 0.41 0.84 -0.75 4.32 4.97 2x2aA1 LYS 82 HB2 0.02 0.02 -0.10 -0.04 1.87 1.77 2x2aA1 LYS 82 HB3 0.03 0.01 -0.33 -0.04 1.79 1.47 2x2aA1 LYS 82 HG2 0.05 -0.16 -0.06 -0.04 1.46 1.24 2x2aA1 LYS 82 HG3 0.05 0.00 -0.29 -0.04 1.46 1.18 2x2aA1 LYS 82 HD2 0.01 0.27 0.01 -0.04 1.69 1.94 2x2aA1 LYS 82 HD3 0.01 -0.03 -0.09 -0.04 1.68 1.54 2x2aA1 LYS 82 HE2 0.01 0.00 -0.05 -0.04 2.99 2.91 2x2aA1 LYS 82 HE3 0.02 -0.08 -0.05 -0.04 2.99 2.84 2x2aA1 PHE 83 H -0.01 0.55 0.17 -0.55 8.34 8.50 2x2aA1 PHE 83 HA 0.02 0.11 0.58 -0.75 4.62 4.58 2x2aA1 PHE 83 HB2 -0.06 -0.06 0.09 -0.04 3.15 3.07 2x2aA1 PHE 83 HB3 0.12 0.06 -0.16 -0.04 3.06 3.04 2x2aA1 PHE 83 HD2 0.05 0.05 -0.17 -0.04 7.28 7.16 2x2aA1 PHE 83 HE2 0.05 0.05 -0.12 -0.04 7.38 7.32 2x2aA1 PHE 83 HZ 0.01 -0.02 -0.04 -0.04 7.32 7.24 2x2aA1 GLU 84 H 0.10 0.12 0.09 -0.55 8.60 8.38 2x2aA1 GLU 84 HA -0.05 0.02 0.40 -0.75 4.29 3.90 2x2aA1 GLU 84 HB2 0.02 0.00 0.04 -0.04 2.09 2.11 2x2aA1 GLU 84 HB3 -0.01 0.07 0.07 -0.04 1.99 2.08 2x2aA1 GLU 84 HG2 0.01 0.05 0.01 -0.04 2.34 2.37 2x2aA1 GLU 84 HG3 0.03 -0.01 0.05 -0.04 2.34 2.36 2x2aA1 ASP 85 H -0.05 0.06 0.22 -0.55 8.40 8.07 2x2aA1 ASP 85 HA -0.20 0.02 0.58 -0.75 4.63 4.28 2x2aA1 ASP 85 HB2 0.00 0.03 0.14 -0.04 2.71 2.84 2x2aA1 ASP 85 HB3 -0.40 0.07 -0.04 -0.04 2.70 2.28 2x2aA1 GLU 86 H -0.14 0.07 0.21 -0.55 8.60 8.19 2x2aA1 GLU 86 HA -0.04 0.08 0.30 -0.75 4.29 3.88 2x2aA1 GLU 86 HB2 0.05 0.00 0.14 -0.04 2.09 2.24 2x2aA1 GLU 86 HB3 -0.05 -0.04 0.23 -0.04 1.99 2.10 2x2aA1 GLU 86 HG2 -0.02 0.10 -0.07 -0.04 2.34 2.31 2x2aA1 GLU 86 HG3 -0.01 0.06 0.06 -0.04 2.34 2.40 2x2aA1 ASN 87 H -0.27 0.24 0.20 -0.55 8.53 8.15 2x2aA1 ASN 87 HA -0.18 0.15 0.30 -0.75 4.76 4.28 2x2aA1 ASN 87 HB2 -0.02 -0.07 0.22 -0.04 2.88 2.96 2x2aA1 ASN 87 HB3 -0.05 0.24 0.11 -0.04 2.79 3.06 2x2aA1 ASN 87 HD21 -0.00 0.44 0.17 -0.04 7.03 7.60 2x2aA1 ASN 87 HD22 -0.02 0.02 -0.02 -0.04 7.74 7.68 2x2aA1 PHE 88 H 0.06 0.21 0.09 -0.55 8.34 8.16 2x2aA1 PHE 88 HA 0.04 0.19 0.78 -0.75 4.62 4.87 2x2aA1 PHE 88 HB2 0.03 0.02 0.11 -0.04 3.15 3.27 2x2aA1 PHE 88 HB3 0.04 -0.01 0.20 -0.04 3.06 3.26 2x2aA1 PHE 88 HD2 0.05 0.07 -0.16 -0.04 7.28 7.19 2x2aA1 PHE 88 HE2 0.02 -0.01 -0.32 -0.04 7.38 7.03 2x2aA1 PHE 88 HZ -0.02 -0.10 -0.03 -0.04 7.32 7.14 2x2aA1 ILE 89 H 0.02 0.08 -0.11 -0.55 8.25 7.68 2x2aA1 ILE 89 HA 0.05 0.08 0.31 -0.75 4.18 3.87 2x2aA1 ILE 89 HB -0.00 -0.02 0.10 -0.04 1.89 1.93 2x2aA1 ILE 89 HG12 0.02 0.03 0.05 -0.04 1.49 1.55 2x2aA1 ILE 89 HG13 0.02 -0.14 0.08 -0.04 1.21 1.13 2x2aA1 ILE 89 HG23 -0.02 0.01 -0.13 -0.04 0.93 0.75 2x2aA1 ILE 89 HD13 -0.00 0.04 0.06 -0.04 0.88 0.94 2x2aA1 LEU 90 H 0.01 0.03 -0.08 -0.55 8.37 7.78 2x2aA1 LEU 90 HA -0.04 0.10 0.60 -0.75 4.35 4.26 2x2aA1 LEU 90 HB2 -0.01 0.06 0.05 -0.04 1.64 1.70 2x2aA1 LEU 90 HB3 -0.07 0.04 0.01 -0.04 1.64 1.58 2x2aA1 LEU 90 HG -0.05 -0.07 -0.05 -0.04 1.64 1.43 2x2aA1 LEU 90 HD13 -0.07 0.03 -0.09 -0.04 0.93 0.75 2x2aA1 LEU 90 HD23 -0.18 0.02 -0.09 -0.04 0.89 0.60 2x2aA1 LYS 91 H -0.04 0.11 0.18 -0.55 8.42 8.11 2x2aA1 LYS 91 HA 0.01 0.23 0.87 -0.75 4.32 4.68 2x2aA1 LYS 91 HB2 0.00 -0.03 0.02 -0.04 1.87 1.82 2x2aA1 LYS 91 HB3 0.04 -0.01 -0.02 -0.04 1.79 1.76 2x2aA1 LYS 91 HG2 0.06 0.07 -0.09 -0.04 1.46 1.46 2x2aA1 LYS 91 HG3 0.02 0.08 -0.10 -0.04 1.46 1.42 2x2aA1 LYS 91 HD2 0.02 -0.03 -0.01 -0.04 1.69 1.62 2x2aA1 LYS 91 HD3 0.04 -0.01 -0.01 -0.04 1.68 1.65 2x2aA1 LYS 91 HE2 0.03 0.01 -0.02 -0.04 2.99 2.98 2x2aA1 LYS 91 HE3 0.03 0.10 -0.01 -0.04 2.99 3.07 2x2aA1 HIS 92 H 0.17 0.22 0.04 -0.55 8.41 8.29 2x2aA1 HIS 92 HA -0.02 0.09 0.63 -0.75 4.63 4.57 2x2aA1 HIS 92 HB2 -0.11 0.07 0.01 -0.04 3.26 3.19 2x2aA1 HIS 92 HB3 -0.09 -0.08 0.11 -0.04 3.20 3.09 2x2aA1 HIS 92 HD2 0.05 -0.04 -0.10 -0.04 6.97 6.83 2x2aA1 HIS 92 HE1 0.19 0.43 -0.07 -0.04 7.75 8.26 2x2aA1 THR 93 H -0.00 0.33 0.09 -0.55 8.28 8.15 2x2aA1 THR 93 HA 0.02 0.10 0.17 -0.75 4.39 3.93 2x2aA1 THR 93 HB 0.00 0.01 0.04 -0.04 4.32 4.33 2x2aA1 THR 93 HG23 -0.01 0.02 -0.09 -0.04 1.22 1.10 2x2aA1 GLY 94 H 0.02 0.20 -0.12 -0.55 8.43 7.98 2x2aA1 GLY 94 HA2 0.01 -0.03 0.25 -0.51 4.01 3.73 2x2aA1 GLY 94 HA3 0.01 0.15 0.26 -0.51 4.01 3.92 2x2aA1 PRO 95 HA 0.03 0.04 -0.01 -0.51 4.44 3.98 2x2aA1 PRO 95 HB2 0.01 -0.00 -0.12 -0.04 2.28 2.12 2x2aA1 PRO 95 HB3 0.01 0.13 -0.09 -0.04 2.02 2.04 2x2aA1 PRO 95 HG2 0.00 0.04 0.02 -0.04 2.03 2.05 2x2aA1 PRO 95 HG3 0.00 0.15 -0.05 -0.04 2.03 2.10 2x2aA1 PRO 95 HD2 0.01 0.15 0.10 -0.04 3.68 3.90 2x2aA1 PRO 95 HD3 0.01 0.06 0.12 -0.04 3.65 3.80 2x2aA1 GLY 96 H 0.04 0.80 0.24 -0.55 8.43 8.96 2x2aA1 GLY 96 HA2 0.03 -0.01 0.35 -0.51 4.01 3.88 2x2aA1 GLY 96 HA3 0.00 0.13 0.70 -0.51 4.01 4.32 2x2aA1 ILE 97 H 0.01 0.30 -0.11 -0.55 8.25 7.90 2x2aA1 ILE 97 HA -0.09 0.13 0.59 -0.75 4.18 4.06 2x2aA1 ILE 97 HB 0.00 -0.01 0.15 -0.04 1.89 1.99 2x2aA1 ILE 97 HG12 -0.00 0.12 -0.03 -0.04 1.49 1.53 2x2aA1 ILE 97 HG13 -0.01 -0.31 0.13 -0.04 1.21 0.99 2x2aA1 ILE 97 HG23 -0.19 -0.01 -0.19 -0.04 0.93 0.50 2x2aA1 ILE 97 HD13 0.01 0.04 0.06 -0.04 0.88 0.95 2x2aA1 LEU 98 H -0.36 0.63 0.28 -0.55 8.37 8.37 2x2aA1 LEU 98 HA -0.34 0.33 0.95 -0.75 4.35 4.54 2x2aA1 LEU 98 HB2 -0.92 -0.12 -0.06 -0.04 1.64 0.50 2x2aA1 LEU 98 HB3 -1.59 0.01 -0.16 -0.04 1.64 -0.14 2x2aA1 LEU 98 HG -0.38 0.01 -0.19 -0.04 1.64 1.04 2x2aA1 LEU 98 HD13 -1.33 -0.01 -0.18 -0.04 0.93 -0.64 2x2aA1 LEU 98 HD23 -0.61 0.04 -0.16 -0.04 0.89 0.11 2x2aA1 SER 99 H -0.49 0.58 0.34 -0.55 8.46 8.35 2x2aA1 SER 99 HA -0.07 0.22 0.86 -0.75 4.49 4.75 2x2aA1 SER 99 HB2 -0.33 -0.05 -0.41 -0.04 3.95 3.11 2x2aA1 SER 99 HB3 -1.36 -0.01 -0.13 -0.04 3.93 2.38 2x2aA1 MET 100 H 0.26 0.48 0.17 -0.55 8.47 8.83 2x2aA1 MET 100 HA 0.34 0.12 0.85 -0.75 4.52 5.06 2x2aA1 MET 100 HB2 0.17 -0.16 0.20 -0.04 2.15 2.32 2x2aA1 MET 100 HB3 0.14 0.15 0.04 -0.04 2.03 2.32 2x2aA1 MET 100 HG2 0.10 0.03 0.02 -0.04 2.63 2.74 2x2aA1 MET 100 HG3 -0.03 -0.07 0.02 -0.04 2.56 2.44 2x2aA1 MET 100 HE3 0.20 0.01 -0.17 -0.04 2.10 2.09 2x2aA1 ALA 101 H 0.34 0.33 0.16 -0.55 8.40 8.68 2x2aA1 ALA 101 HA 0.45 0.07 0.52 -0.75 4.34 4.62 2x2aA1 ALA 101 HB3 0.22 -0.01 -0.11 -0.04 1.41 1.47 2x2aA1 ASN 102 H 0.35 0.31 0.18 -0.55 8.53 8.82 2x2aA1 ASN 102 HA 0.10 0.16 0.14 -0.75 4.76 4.40 2x2aA1 ASN 102 HB2 0.02 -0.00 0.08 -0.04 2.88 2.94 2x2aA1 ASN 102 HB3 0.08 0.09 -0.11 -0.04 2.79 2.81 2x2aA1 ASN 102 HD21 -0.39 0.11 -0.04 -0.04 7.03 6.67 2x2aA1 ASN 102 HD22 0.05 -0.02 -0.13 -0.04 7.74 7.60 2x2aA1 ALA 103 H 0.04 0.22 0.06 -0.55 8.40 8.17 2x2aA1 ALA 103 HA 0.05 0.19 0.83 -0.75 4.34 4.65 2x2aA1 ALA 103 HB3 0.02 0.01 0.06 -0.04 1.41 1.47 2x2aA1 GLY 104 H 0.00 0.13 -0.15 -0.55 8.43 7.86 2x2aA1 GLY 104 HA2 -0.00 0.06 0.30 -0.51 4.01 3.86 2x2aA1 GLY 104 HA3 0.00 0.22 0.54 -0.51 4.01 4.26 2x2aA1 PRO 105 HA 0.03 -0.00 0.56 -0.51 4.44 4.52 2x2aA1 PRO 105 HB2 0.02 0.04 -0.03 -0.04 2.28 2.26 2x2aA1 PRO 105 HB3 0.03 0.05 0.12 -0.04 2.02 2.18 2x2aA1 PRO 105 HG2 0.01 0.05 0.07 -0.04 2.03 2.11 2x2aA1 PRO 105 HG3 0.00 0.07 0.08 -0.04 2.03 2.14 2x2aA1 PRO 105 HD2 0.00 0.14 0.21 -0.04 3.68 3.99 2x2aA1 PRO 105 HD3 -0.01 0.15 0.14 -0.04 3.65 3.89 2x2aA1 ASN 106 H 0.02 0.08 0.23 -0.55 8.53 8.31 2x2aA1 ASN 106 HA -0.05 -0.13 0.45 -0.75 4.76 4.27 2x2aA1 ASN 106 HB2 0.00 0.21 -0.27 -0.04 2.88 2.78 2x2aA1 ASN 106 HB3 -0.00 0.00 0.08 -0.04 2.79 2.83 2x2aA1 ASN 106 HD21 0.02 0.03 -0.02 -0.04 7.03 7.03 2x2aA1 ASN 106 HD22 0.01 0.07 -0.09 -0.04 7.74 7.69 2x2aA1 THR 107 H -0.04 0.09 -0.11 -0.55 8.28 7.68 2x2aA1 THR 107 HA -0.02 0.22 0.81 -0.75 4.39 4.65 2x2aA1 THR 107 HB 0.00 -0.02 0.08 -0.04 4.32 4.34 2x2aA1 THR 107 HG23 0.00 0.09 -0.34 -0.04 1.22 0.93 2x2aA1 ASN 108 H -0.22 0.18 0.00 -0.55 8.53 7.94 2x2aA1 ASN 108 HA -0.07 0.18 0.54 -0.75 4.76 4.66 2x2aA1 ASN 108 HB2 -1.31 0.03 0.04 -0.04 2.88 1.60 2x2aA1 ASN 108 HB3 -0.56 0.03 -0.02 -0.04 2.79 2.20 2x2aA1 ASN 108 HD21 -0.20 -0.15 -0.03 -0.04 7.03 6.61 2x2aA1 ASN 108 HD22 -0.48 0.32 -0.35 -0.04 7.74 7.18 2x2aA1 GLY 109 H 0.08 0.13 0.06 -0.55 8.43 8.15 2x2aA1 GLY 109 HA2 0.20 0.20 0.76 -0.51 4.01 4.65 2x2aA1 GLY 109 HA3 0.08 0.02 0.31 -0.51 4.01 3.91 2x2aA1 SER 110 H 0.10 0.07 0.06 -0.55 8.46 8.15 2x2aA1 SER 110 HA 0.33 0.25 1.01 -0.75 4.49 5.33 2x2aA1 SER 110 HB2 0.54 -0.01 0.15 -0.04 3.95 4.60 2x2aA1 SER 110 HB3 0.29 0.35 0.02 -0.04 3.93 4.56 2x2aA1 GLN 111 H 0.15 0.00 0.11 -0.55 8.47 8.18 2x2aA1 GLN 111 HA 0.13 0.16 0.71 -0.75 4.36 4.61 2x2aA1 GLN 111 HB2 0.11 0.00 0.07 -0.04 2.15 2.29 2x2aA1 GLN 111 HB3 0.09 0.05 0.02 -0.04 2.02 2.15 2x2aA1 GLN 111 HG2 0.03 -0.10 -0.28 -0.04 2.40 2.01 2x2aA1 GLN 111 HG3 0.01 -0.03 -0.07 -0.04 2.39 2.25 2x2aA1 GLN 111 HE21 -0.04 0.43 -0.03 -0.04 6.97 7.28 2x2aA1 GLN 111 HE22 -0.06 0.45 0.00 -0.04 7.69 8.04 2x2aA1 PHE 112 H -0.34 0.54 0.40 -0.55 8.34 8.39 2x2aA1 PHE 112 HA 0.24 0.09 0.98 -0.75 4.62 5.18 2x2aA1 PHE 112 HB2 0.22 0.03 0.01 -0.04 3.15 3.38 2x2aA1 PHE 112 HB3 0.37 0.06 -0.28 -0.04 3.06 3.17 2x2aA1 PHE 112 HD2 0.16 0.18 -0.24 -0.04 7.28 7.34 2x2aA1 PHE 112 HE2 -0.21 -0.02 -0.16 -0.04 7.38 6.96 2x2aA1 PHE 112 HZ -0.25 -0.01 -0.17 -0.04 7.32 6.86 2x2aA1 PHE 113 H 0.00 0.67 0.35 -0.55 8.34 8.81 2x2aA1 PHE 113 HA 0.11 0.26 0.91 -0.75 4.62 5.14 2x2aA1 PHE 113 HB2 0.08 -0.01 -0.17 -0.04 3.15 3.01 2x2aA1 PHE 113 HB3 0.02 0.01 -0.13 -0.04 3.06 2.91 2x2aA1 PHE 113 HD2 0.05 -0.05 -0.37 -0.04 7.28 6.87 2x2aA1 PHE 113 HE2 -0.10 0.08 -0.31 -0.04 7.38 7.01 2x2aA1 PHE 113 HZ -0.19 0.08 -0.17 -0.04 7.32 6.99 2x2aA1 ILE 114 H 0.37 0.66 0.28 -0.55 8.25 9.02 2x2aA1 ILE 114 HA 0.10 0.28 0.83 -0.75 4.18 4.63 2x2aA1 ILE 114 HB 0.22 -0.08 0.16 -0.04 1.89 2.15 2x2aA1 ILE 114 HG12 0.32 0.02 -0.12 -0.04 1.49 1.67 2x2aA1 ILE 114 HG13 0.59 -0.00 -0.10 -0.04 1.21 1.65 2x2aA1 ILE 114 HG23 0.14 0.03 -0.16 -0.04 0.93 0.91 2x2aA1 ILE 114 HD13 0.48 -0.01 -0.09 -0.04 0.88 1.22 2x2aA1 CYS 115 H 0.09 0.76 0.16 -0.55 8.50 8.97 2x2aA1 CYS 115 HA 0.22 0.19 0.73 -0.75 4.58 4.97 2x2aA1 CYS 115 HB2 0.08 -0.13 0.18 -0.04 2.97 3.05 2x2aA1 CYS 115 HB3 0.09 0.15 0.11 -0.04 2.97 3.29 2x2aA1 THR 116 H 0.09 0.69 0.12 -0.55 8.28 8.63 2x2aA1 THR 116 HA 0.04 0.08 0.92 -0.75 4.39 4.67 2x2aA1 THR 116 HB 0.03 -0.01 0.05 -0.04 4.32 4.35 2x2aA1 THR 116 HG23 0.07 0.02 -0.26 -0.04 1.22 1.01 2x2aA1 ALA 117 H 0.03 0.25 -0.05 -0.55 8.40 8.09 2x2aA1 ALA 117 HA -0.00 0.07 0.49 -0.75 4.34 4.14 2x2aA1 ALA 117 HB3 -0.03 0.05 -0.06 -0.04 1.41 1.32 2x2aA1 LYS 118 H 0.01 0.16 0.05 -0.55 8.42 8.09 2x2aA1 LYS 118 HA 0.00 0.01 0.31 -0.75 4.32 3.89 2x2aA1 LYS 118 HB2 0.02 0.10 -0.02 -0.04 1.87 1.93 2x2aA1 LYS 118 HB3 0.03 -0.03 0.15 -0.04 1.79 1.90 2x2aA1 LYS 118 HG2 0.03 -0.17 -0.16 -0.04 1.46 1.12 2x2aA1 LYS 118 HG3 0.02 0.18 0.01 -0.04 1.46 1.63 2x2aA1 LYS 118 HD2 0.03 0.14 0.04 -0.04 1.69 1.86 2x2aA1 LYS 118 HD3 0.04 -0.05 0.02 -0.04 1.68 1.65 2x2aA1 LYS 118 HE2 0.05 -0.05 0.00 -0.04 2.99 2.95 2x2aA1 LYS 118 HE3 0.04 0.01 -0.02 -0.04 2.99 2.98 2x2aA1 THR 119 H -0.09 0.23 0.05 -0.55 8.28 7.92 2x2aA1 THR 119 HA -1.02 0.18 0.78 -0.75 4.39 3.58 2x2aA1 THR 119 HB -1.51 -0.02 0.08 -0.04 4.32 2.82 2x2aA1 THR 119 HG23 -0.18 0.07 -0.12 -0.04 1.22 0.96 2x2aA1 LYS 120 H -0.04 0.25 -0.10 -0.55 8.42 7.98 2x2aA1 LYS 120 HA -0.01 0.03 0.30 -0.75 4.32 3.88 2x2aA1 LYS 120 HB2 0.06 0.03 0.08 -0.04 1.87 2.00 2x2aA1 LYS 120 HB3 0.15 0.02 0.10 -0.04 1.79 2.02 2x2aA1 LYS 120 HG2 0.09 0.03 -0.01 -0.04 1.46 1.53 2x2aA1 LYS 120 HG3 0.06 -0.02 0.07 -0.04 1.46 1.53 2x2aA1 LYS 120 HD2 0.08 0.02 -0.02 -0.04 1.69 1.72 2x2aA1 LYS 120 HD3 0.05 0.00 0.00 -0.04 1.68 1.70 2x2aA1 LYS 120 HE2 0.07 -0.01 0.01 -0.04 2.99 3.02 2x2aA1 LYS 120 HE3 0.09 0.01 0.00 -0.04 2.99 3.05 2x2aA1 TRP 121 H 0.27 0.08 -0.24 -0.55 7.97 7.52 2x2aA1 TRP 121 HA 0.02 0.14 0.40 -0.75 4.62 4.42 2x2aA1 TRP 121 HB2 0.01 0.05 0.08 -0.04 3.23 3.33 2x2aA1 TRP 121 HB3 0.02 -0.03 0.05 -0.04 3.23 3.23 2x2aA1 TRP 121 HD1 0.01 0.04 -0.21 -0.04 7.22 7.01 2x2aA1 TRP 121 HE1 -0.00 0.01 -0.10 -0.04 10.20 10.07 2x2aA1 TRP 121 HE3 0.02 -0.07 0.01 -0.04 7.59 7.51 2x2aA1 TRP 121 HZ2 0.31 0.01 -0.05 -0.04 7.44 7.67 2x2aA1 TRP 121 HZ3 -0.00 0.09 0.08 -0.04 7.13 7.26 2x2aA1 TRP 121 HH2 -0.01 0.07 -0.00 -0.04 7.19 7.20 2x2aA1 LEU 122 H -0.64 0.36 -0.40 -0.55 8.37 7.14 2x2aA1 LEU 122 HA -0.08 0.17 0.74 -0.75 4.35 4.43 2x2aA1 LEU 122 HB2 -1.21 0.04 0.05 -0.04 1.64 0.47 2x2aA1 LEU 122 HB3 -0.30 0.03 0.09 -0.04 1.64 1.41 2x2aA1 LEU 122 HG -1.35 -0.10 -0.11 -0.04 1.64 0.04 2x2aA1 LEU 122 HD13 -0.48 -0.02 -0.06 -0.04 0.93 0.33 2x2aA1 LEU 122 HD23 0.00 0.03 -0.11 -0.04 0.89 0.78 2x2aA1 ASP 123 H -0.03 0.35 -0.13 -0.55 8.40 8.04 2x2aA1 ASP 123 HA 0.28 -0.00 0.50 -0.75 4.63 4.66 2x2aA1 ASP 123 HB2 0.06 0.13 0.19 -0.04 2.71 3.06 2x2aA1 ASP 123 HB3 0.09 0.01 0.04 -0.04 2.70 2.80 2x2aA1 GLY 124 H 0.14 0.16 0.19 -0.55 8.43 8.37 2x2aA1 GLY 124 HA2 -0.54 -0.05 0.24 -0.51 4.01 3.14 2x2aA1 GLY 124 HA3 -0.24 0.11 0.49 -0.51 4.01 3.86 2x2aA1 HIS 126 HA 0.33 -0.10 0.27 -0.75 4.63 4.38 2x2aA1 HIS 126 HB2 0.45 -0.04 -0.01 -0.04 3.26 3.63 2x2aA1 HIS 126 HB3 0.42 0.02 -0.10 -0.04 3.20 3.49 2x2aA1 HIS 126 HD2 0.05 0.05 0.04 -0.04 6.97 7.06 2x2aA1 HIS 126 HE1 0.09 -0.02 0.06 -0.04 7.75 7.83 2x2aA1 VAL 127 H 0.25 0.10 0.12 -0.55 8.24 8.16 2x2aA1 VAL 127 HA 0.08 0.17 0.67 -0.75 4.13 4.30 2x2aA1 VAL 127 HB 0.03 -0.07 0.22 -0.04 2.12 2.26 2x2aA1 VAL 127 HG13 -0.01 0.02 -0.04 -0.04 0.97 0.89 2x2aA1 VAL 127 HG23 -0.40 0.01 0.08 -0.04 0.95 0.59 2x2aA1 VAL 128 H 0.04 0.27 0.23 -0.55 8.24 8.23 2x2aA1 VAL 128 HA -0.12 0.14 0.78 -0.75 4.13 4.17 2x2aA1 VAL 128 HB -0.09 -0.03 -0.03 -0.04 2.12 1.93 2x2aA1 VAL 128 HG13 -0.08 0.02 -0.13 -0.04 0.97 0.73 2x2aA1 VAL 128 HG23 -0.66 0.02 -0.30 -0.04 0.95 -0.03 2x2aA1 PHE 129 H -0.42 0.58 0.38 -0.55 8.34 8.34 2x2aA1 PHE 129 HA 0.08 0.16 0.92 -0.75 4.62 5.03 2x2aA1 PHE 129 HB2 -0.04 -0.10 0.03 -0.04 3.15 3.01 2x2aA1 PHE 129 HB3 -0.02 0.03 -0.33 -0.04 3.06 2.70 2x2aA1 PHE 129 HD2 -0.18 0.03 -0.16 -0.04 7.28 6.93 2x2aA1 PHE 129 HE2 -0.71 -0.02 -0.36 -0.04 7.38 6.26 2x2aA1 PHE 129 HZ -0.54 0.01 -0.20 -0.04 7.32 6.55 2x2aA1 GLY 130 H -0.54 0.35 0.38 -0.55 8.43 8.08 2x2aA1 GLY 130 HA2 -1.57 0.05 0.61 -0.51 4.01 2.60 2x2aA1 GLY 130 HA3 -0.82 0.07 0.48 -0.51 4.01 3.23 2x2aA1 LYS 131 H -0.51 0.64 0.37 -0.55 8.42 8.36 2x2aA1 LYS 131 HA -0.14 0.21 0.70 -0.75 4.32 4.33 2x2aA1 LYS 131 HB2 0.08 -0.01 -0.24 -0.04 1.87 1.65 2x2aA1 LYS 131 HB3 -0.01 -0.03 -0.10 -0.04 1.79 1.62 2x2aA1 LYS 131 HG2 -0.00 0.23 -0.11 -0.04 1.46 1.53 2x2aA1 LYS 131 HG3 -0.00 -0.07 -0.29 -0.04 1.46 1.05 2x2aA1 LYS 131 HD2 0.13 -0.06 -0.10 -0.04 1.69 1.62 2x2aA1 LYS 131 HD3 0.08 0.00 -0.08 -0.04 1.68 1.64 2x2aA1 LYS 131 HE2 0.02 0.05 -0.19 -0.04 2.99 2.83 2x2aA1 LYS 131 HE3 0.03 -0.07 -0.12 -0.04 2.99 2.79 2x2aA1 VAL 132 H -0.01 0.53 0.26 -0.55 8.24 8.47 2x2aA1 VAL 132 HA -0.23 0.12 0.59 -0.75 4.13 3.86 2x2aA1 VAL 132 HB -0.05 -0.02 0.16 -0.04 2.12 2.17 2x2aA1 VAL 132 HG13 -0.17 0.01 -0.32 -0.04 0.97 0.45 2x2aA1 VAL 132 HG23 -0.06 0.04 0.02 -0.04 0.95 0.90 2x2aA1 LYS 133 H -0.20 0.64 0.40 -0.55 8.42 8.72 2x2aA1 LYS 133 HA -0.05 0.14 0.73 -0.75 4.32 4.39 2x2aA1 LYS 133 HB2 -0.05 -0.02 -0.02 -0.04 1.87 1.74 2x2aA1 LYS 133 HB3 -0.09 -0.09 -0.05 -0.04 1.79 1.52 2x2aA1 LYS 133 HG2 -0.04 -0.02 -0.19 -0.04 1.46 1.17 2x2aA1 LYS 133 HG3 -0.02 0.02 -0.00 -0.04 1.46 1.42 2x2aA1 LYS 133 HD2 -0.01 0.02 -0.10 -0.04 1.69 1.56 2x2aA1 LYS 133 HD3 -0.02 -0.02 -0.10 -0.04 1.68 1.50 2x2aA1 LYS 133 HE2 -0.01 -0.02 -0.07 -0.04 2.99 2.85 2x2aA1 LYS 133 HE3 -0.00 0.01 -0.04 -0.04 2.99 2.91 2x2aA1 GLU 134 H -0.14 0.19 0.24 -0.55 8.60 8.35 2x2aA1 GLU 134 HA -0.06 0.17 0.91 -0.75 4.29 4.55 2x2aA1 GLU 134 HB2 -0.07 -0.03 0.06 -0.04 2.09 2.02 2x2aA1 GLU 134 HB3 -0.05 0.01 0.07 -0.04 1.99 1.98 2x2aA1 GLU 134 HG2 -0.04 -0.04 -0.34 -0.04 2.34 1.88 2x2aA1 GLU 134 HG3 -0.04 0.03 -0.05 -0.04 2.34 2.25 2x2aA1 GLY 135 H -0.05 0.14 0.22 -0.55 8.43 8.19 2x2aA1 GLY 135 HA2 -0.04 0.01 0.40 -0.51 4.01 3.87 2x2aA1 GLY 135 HA3 -0.08 0.35 0.88 -0.51 4.01 4.66 2x2aA1 MET 136 H -0.05 0.16 0.01 -0.55 8.47 8.05 2x2aA1 MET 136 HA -0.04 0.10 0.39 -0.75 4.52 4.22 2x2aA1 MET 136 HB2 -0.03 0.08 0.03 -0.04 2.15 2.18 2x2aA1 MET 136 HB3 -0.02 0.03 0.01 -0.04 2.03 2.00 2x2aA1 MET 136 HG2 -0.01 0.09 -0.07 -0.04 2.63 2.61 2x2aA1 MET 136 HG3 -0.01 -0.02 -0.02 -0.04 2.56 2.47 2x2aA1 MET 136 HE3 0.02 0.02 -0.01 -0.04 2.10 2.09 2x2aA1 ASN 137 H -0.02 0.05 -0.18 -0.55 8.53 7.84 2x2aA1 ASN 137 HA -0.00 0.12 0.48 -0.75 4.76 4.60 2x2aA1 ASN 137 HB2 -0.00 0.09 0.02 -0.04 2.88 2.94 2x2aA1 ASN 137 HB3 -0.01 0.03 0.08 -0.04 2.79 2.85 2x2aA1 ASN 137 HD21 -0.00 0.03 -0.03 -0.04 7.03 6.99 2x2aA1 ASN 137 HD22 0.00 0.06 -0.09 -0.04 7.74 7.67 2x2aA1 ILE 138 H -0.01 0.14 -0.32 -0.55 8.25 7.51 2x2aA1 ILE 138 HA 0.02 0.11 0.54 -0.75 4.18 4.09 2x2aA1 ILE 138 HB 0.00 0.17 0.01 -0.04 1.89 2.02 2x2aA1 ILE 138 HG12 0.00 -0.14 0.04 -0.04 1.49 1.35 2x2aA1 ILE 138 HG13 0.02 -0.02 -0.03 -0.04 1.21 1.14 2x2aA1 ILE 138 HG23 0.04 -0.01 -0.26 -0.04 0.93 0.66 2x2aA1 ILE 138 HD13 0.02 0.02 -0.16 -0.04 0.88 0.73 2x2aA1 VAL 139 H -0.01 0.36 -0.09 -0.55 8.24 7.96 2x2aA1 VAL 139 HA -0.02 0.03 0.42 -0.75 4.13 3.80 2x2aA1 VAL 139 HB 0.00 0.10 0.13 -0.04 2.12 2.31 2x2aA1 VAL 139 HG13 0.03 -0.00 -0.14 -0.04 0.97 0.81 2x2aA1 VAL 139 HG23 0.01 0.02 -0.02 -0.04 0.95 0.92 2x2aA1 GLU 140 H 0.00 0.59 -0.11 -0.55 8.60 8.54 2x2aA1 GLU 140 HA 0.01 0.02 0.55 -0.75 4.29 4.11 2x2aA1 GLU 140 HB2 -0.00 0.06 0.12 -0.04 2.09 2.23 2x2aA1 GLU 140 HB3 -0.00 -0.00 0.03 -0.04 1.99 1.98 2x2aA1 GLU 140 HG2 0.00 -0.02 0.02 -0.04 2.34 2.29 2x2aA1 GLU 140 HG3 0.00 0.09 0.02 -0.04 2.34 2.40 2x2aA1 ALA 141 H 0.02 0.39 -0.32 -0.55 8.40 7.95 2x2aA1 ALA 141 HA 0.00 0.04 0.52 -0.75 4.34 4.16 2x2aA1 ALA 141 HB3 0.07 0.01 0.06 -0.04 1.41 1.52 2x2aA1 MET 142 H 0.05 0.55 -0.12 -0.55 8.47 8.40 2x2aA1 MET 142 HA 0.29 0.04 0.55 -0.75 4.52 4.64 2x2aA1 MET 142 HB2 -0.03 0.14 0.10 -0.04 2.15 2.32 2x2aA1 MET 142 HB3 -0.05 -0.06 -0.04 -0.04 2.03 1.84 2x2aA1 MET 142 HG2 -0.03 -0.04 -0.03 -0.04 2.63 2.49 2x2aA1 MET 142 HG3 0.03 0.15 0.02 -0.04 2.56 2.71 2x2aA1 MET 142 HE3 -0.85 -0.01 -0.10 -0.04 2.10 1.10 2x2aA1 GLU 143 H 0.03 0.42 -0.33 -0.55 8.60 8.17 2x2aA1 GLU 143 HA 0.05 -0.01 0.34 -0.75 4.29 3.92 2x2aA1 GLU 143 HB2 0.01 0.25 0.12 -0.04 2.09 2.43 2x2aA1 GLU 143 HB3 0.02 -0.08 0.02 -0.04 1.99 1.91 2x2aA1 GLU 143 HG2 0.05 -0.06 -0.13 -0.04 2.34 2.16 2x2aA1 GLU 143 HG3 0.03 0.20 -0.03 -0.04 2.34 2.49 2x2aA1 ARG 144 H -0.07 0.36 -0.47 -0.55 8.46 7.73 2x2aA1 ARG 144 HA -0.13 0.02 0.40 -0.75 4.34 3.87 2x2aA1 ARG 144 HB2 -0.54 0.18 0.05 -0.04 1.90 1.54 2x2aA1 ARG 144 HB3 -0.39 -0.05 0.07 -0.04 1.80 1.38 2x2aA1 ARG 144 HG2 -0.11 -0.05 0.03 -0.04 1.67 1.50 2x2aA1 ARG 144 HG3 -0.10 0.12 0.11 -0.04 1.67 1.76 2x2aA1 ARG 144 HD2 -0.14 0.00 0.03 -0.04 3.22 3.07 2x2aA1 ARG 144 HD3 -0.14 -0.03 0.02 -0.04 3.22 3.04 2x2aA1 PHE 145 H 0.05 0.44 -0.44 -0.55 8.34 7.83 2x2aA1 PHE 145 HA 0.02 0.14 0.89 -0.75 4.62 4.91 2x2aA1 PHE 145 HB2 0.02 0.15 0.12 -0.04 3.15 3.40 2x2aA1 PHE 145 HB3 0.02 -0.25 0.23 -0.04 3.06 3.03 2x2aA1 PHE 145 HD2 0.01 0.04 0.04 -0.04 7.28 7.34 2x2aA1 PHE 145 HE2 0.01 -0.01 -0.10 -0.04 7.38 7.24 2x2aA1 PHE 145 HZ 0.01 -0.01 -0.07 -0.04 7.32 7.21 2x2aA1 GLY 146 H 0.06 0.36 -0.21 -0.55 8.43 8.09 2x2aA1 GLY 146 HA2 0.08 0.15 0.53 -0.51 4.01 4.27 2x2aA1 GLY 146 HA3 0.07 0.02 0.34 -0.51 4.01 3.92 2x2aA1 SER 147 H 0.04 0.50 0.37 -0.55 8.46 8.83 2x2aA1 SER 147 HA 0.03 0.12 0.56 -0.75 4.49 4.45 2x2aA1 SER 147 HB2 0.02 -0.16 0.21 -0.04 3.95 3.98 2x2aA1 SER 147 HB3 0.03 0.26 -0.16 -0.04 3.93 4.02 2x2aA1 ARG 148 H 0.01 0.17 0.20 -0.55 8.46 8.28 2x2aA1 ARG 148 HA -0.02 0.15 0.36 -0.75 4.34 4.08 2x2aA1 ARG 148 HB2 -0.01 -0.02 0.13 -0.04 1.90 1.95 2x2aA1 ARG 148 HB3 -0.04 0.04 0.06 -0.04 1.80 1.81 2x2aA1 ARG 148 HG2 0.00 0.06 0.02 -0.04 1.67 1.71 2x2aA1 ARG 148 HG3 0.01 -0.02 0.07 -0.04 1.67 1.68 2x2aA1 ARG 148 HD2 -0.02 0.00 0.02 -0.04 3.22 3.19 2x2aA1 ARG 148 HD3 0.01 0.02 0.01 -0.04 3.22 3.22 2x2aA1 ASN 149 H -0.01 0.05 -0.05 -0.55 8.53 7.98 2x2aA1 ASN 149 HA -0.03 0.29 0.97 -0.75 4.76 5.23 2x2aA1 ASN 149 HB2 -0.01 0.05 0.17 -0.04 2.88 3.06 2x2aA1 ASN 149 HB3 -0.01 -0.01 0.06 -0.04 2.79 2.79 2x2aA1 ASN 149 HD21 0.01 0.02 -0.00 -0.04 7.03 7.02 2x2aA1 ASN 149 HD22 0.00 0.03 0.02 -0.04 7.74 7.75 2x2aA1 GLY 150 H 0.00 0.20 -0.44 -0.55 8.43 7.65 2x2aA1 GLY 150 HA2 0.01 0.27 0.08 -0.51 4.01 3.86 2x2aA1 GLY 150 HA3 -0.01 0.10 0.45 -0.51 4.01 4.03 2x2aA1 LYS 151 H 0.02 -0.09 -0.32 -0.55 8.42 7.48 2x2aA1 LYS 151 HA 0.05 0.12 0.42 -0.75 4.32 4.15 2x2aA1 LYS 151 HB2 0.03 -0.01 0.05 -0.04 1.87 1.91 2x2aA1 LYS 151 HB3 0.03 -0.10 0.04 -0.04 1.79 1.72 2x2aA1 LYS 151 HG2 0.04 0.15 -0.26 -0.04 1.46 1.35 2x2aA1 LYS 151 HG3 0.04 0.01 0.06 -0.04 1.46 1.53 2x2aA1 LYS 151 HD2 0.02 -0.05 -0.01 -0.04 1.69 1.61 2x2aA1 LYS 151 HD3 0.03 -0.03 -0.06 -0.04 1.68 1.58 2x2aA1 LYS 151 HE2 0.03 0.06 -0.02 -0.04 2.99 3.02 2x2aA1 LYS 151 HE3 0.03 0.01 0.01 -0.04 2.99 3.00 2x2aA1 THR 152 H 0.06 0.11 0.25 -0.55 8.28 8.16 2x2aA1 THR 152 HA 0.10 0.46 1.00 -0.75 4.39 5.20 2x2aA1 THR 152 HB 0.11 -0.01 0.19 -0.04 4.32 4.57 2x2aA1 THR 152 HG23 0.10 0.03 -0.01 -0.04 1.22 1.30 2x2aA1 SER 153 H 0.17 0.56 0.37 -0.55 8.46 9.02 2x2aA1 SER 153 HA 0.08 0.10 0.63 -0.75 4.49 4.54 2x2aA1 SER 153 HB2 0.11 -0.06 0.12 -0.04 3.95 4.08 2x2aA1 SER 153 HB3 0.09 0.03 0.09 -0.04 3.93 4.10 2x2aA1 LYS 154 H 0.09 0.22 0.06 -0.55 8.42 8.23 2x2aA1 LYS 154 HA -0.01 0.14 0.49 -0.75 4.32 4.19 2x2aA1 LYS 154 HB2 -0.45 -0.01 -0.05 -0.04 1.87 1.32 2x2aA1 LYS 154 HB3 -0.17 -0.10 0.05 -0.04 1.79 1.53 2x2aA1 LYS 154 HG2 0.03 0.11 0.11 -0.04 1.46 1.66 2x2aA1 LYS 154 HG3 0.17 -0.01 -0.29 -0.04 1.46 1.28 2x2aA1 LYS 154 HD2 0.06 -0.01 -0.07 -0.04 1.69 1.62 2x2aA1 LYS 154 HD3 -0.03 -0.01 -0.06 -0.04 1.68 1.54 2x2aA1 LYS 154 HE2 0.07 0.01 -0.00 -0.04 2.99 3.03 2x2aA1 LYS 154 HE3 0.17 0.01 -0.04 -0.04 2.99 3.09 2x2aA1 LYS 155 H -0.06 0.12 0.14 -0.55 8.42 8.07 2x2aA1 LYS 155 HA 0.00 0.17 0.48 -0.75 4.32 4.21 2x2aA1 LYS 155 HB2 -0.01 0.06 0.09 -0.04 1.87 1.96 2x2aA1 LYS 155 HB3 -0.03 -0.13 0.13 -0.04 1.79 1.73 2x2aA1 LYS 155 HG2 0.00 -0.02 -0.27 -0.04 1.46 1.13 2x2aA1 LYS 155 HG3 0.02 0.05 -0.03 -0.04 1.46 1.45 2x2aA1 LYS 155 HD2 -0.01 0.02 -0.02 -0.04 1.69 1.63 2x2aA1 LYS 155 HD3 -0.02 -0.01 -0.05 -0.04 1.68 1.55 2x2aA1 LYS 155 HE2 -0.05 0.02 -0.05 -0.04 2.99 2.87 2x2aA1 LYS 155 HE3 -0.01 -0.01 -0.10 -0.04 2.99 2.83 2x2aA1 ILE 156 H 0.04 0.26 0.23 -0.55 8.25 8.23 2x2aA1 ILE 156 HA -0.03 0.31 0.97 -0.75 4.18 4.67 2x2aA1 ILE 156 HB 0.14 -0.01 0.27 -0.04 1.89 2.24 2x2aA1 ILE 156 HG12 -0.03 0.17 0.06 -0.04 1.49 1.65 2x2aA1 ILE 156 HG13 0.03 0.04 0.04 -0.04 1.21 1.27 2x2aA1 ILE 156 HG23 0.04 -0.01 -0.06 -0.04 0.93 0.86 2x2aA1 ILE 156 HD13 -0.49 -0.01 -0.23 -0.04 0.88 0.11 2x2aA1 THR 157 H 0.05 0.60 0.36 -0.55 8.28 8.74 2x2aA1 THR 157 HA 0.10 0.24 1.11 -0.75 4.39 5.09 2x2aA1 THR 157 HB 0.03 0.14 -0.20 -0.04 4.32 4.25 2x2aA1 THR 157 HG23 0.02 -0.00 -0.32 -0.04 1.22 0.87 2x2aA1 ILE 158 H 0.02 0.76 0.16 -0.55 8.25 8.64 2x2aA1 ILE 158 HA 0.05 0.11 0.70 -0.75 4.18 4.29 2x2aA1 ILE 158 HB -0.16 0.12 0.16 -0.04 1.89 1.96 2x2aA1 ILE 158 HG12 -0.18 -0.02 -0.11 -0.04 1.49 1.14 2x2aA1 ILE 158 HG13 -0.04 -0.03 -0.18 -0.04 1.21 0.91 2x2aA1 ILE 158 HG23 -0.31 -0.04 -0.15 -0.04 0.93 0.38 2x2aA1 ILE 158 HD13 -0.86 -0.01 -0.12 -0.04 0.88 -0.15 2x2aA1 ALA 159 H 0.07 0.49 0.18 -0.55 8.40 8.58 2x2aA1 ALA 159 HA 0.03 0.05 0.49 -0.75 4.34 4.15 2x2aA1 ALA 159 HB3 0.05 -0.01 -0.03 -0.04 1.41 1.37 2x2aA1 ASP 160 H 0.09 0.31 0.13 -0.55 8.40 8.39 2x2aA1 ASP 160 HA 0.03 0.16 0.38 -0.75 4.63 4.44 2x2aA1 ASP 160 HB2 0.10 0.08 -0.11 -0.04 2.71 2.74 2x2aA1 ASP 160 HB3 0.24 -0.09 -0.02 -0.04 2.70 2.78 2x2aA1 CYS 161 H -0.07 0.41 0.23 -0.55 8.50 8.52 2x2aA1 CYS 161 HA -0.73 0.12 0.62 -0.75 4.58 3.84 2x2aA1 CYS 161 HB2 -0.01 0.05 0.24 -0.04 2.97 3.21 2x2aA1 CYS 161 HB3 -0.05 -0.04 0.15 -0.04 2.97 2.99 2x2aA1 GLY 162 H -0.89 0.42 0.38 -0.55 8.43 7.80 2x2aA1 GLY 162 HA2 -0.15 0.19 0.21 -0.51 4.01 3.74 2x2aA1 GLY 162 HA3 -0.11 0.07 0.52 -0.51 4.01 3.98 2x2aA1 GLN 163 H 0.05 0.19 0.19 -0.55 8.47 8.36 2x2aA1 GLN 163 HA 0.10 0.15 1.18 -0.75 4.36 5.03 2x2aA1 GLN 163 HB2 0.02 -0.04 0.09 -0.04 2.15 2.18 2x2aA1 GLN 163 HB3 0.04 -0.03 0.13 -0.04 2.02 2.13 2x2aA1 GLN 163 HG2 0.05 0.16 -0.06 -0.04 2.40 2.52 2x2aA1 GLN 163 HG3 0.06 0.16 0.20 -0.04 2.39 2.77 2x2aA1 GLN 163 HE21 0.02 -0.03 0.02 -0.04 6.97 6.95 2x2aA1 GLN 163 HE22 0.04 -0.00 0.09 -0.04 7.69 7.77 2x2aA1 LEU 164 H 0.14 0.52 0.26 -0.55 8.37 8.74 2x2aA1 LEU 164 HA 0.11 0.06 0.65 -0.75 4.35 4.41 2x2aA1 LEU 164 HB2 0.09 0.02 -0.04 -0.04 1.64 1.67 2x2aA1 LEU 164 HB3 0.05 0.04 -0.00 -0.04 1.64 1.68 2x2aA1 LEU 164 HG 0.33 -0.06 -0.27 -0.04 1.64 1.60 2x2aA1 LEU 164 HD13 0.07 -0.01 -0.17 -0.04 0.93 0.78 2x2aA1 LEU 164 HD23 -0.07 0.01 -0.13 -0.04 0.89 0.66 2x2aA1 GLU 165 H 0.03 0.07 0.05 -0.55 8.60 8.20 2x2aA1 GLU 165 HA 0.03 0.17 0.39 -0.75 4.29 4.12 2x2aA1 GLU 165 HB2 0.01 -0.03 0.11 -0.04 2.09 2.14 2x2aA1 GLU 165 HB3 0.01 0.03 0.07 -0.04 1.99 2.06 2x2aA1 GLU 165 HG2 0.01 0.00 0.02 -0.04 2.34 2.33 2x2aA1 GLU 165 HG3 0.01 0.03 0.02 -0.04 2.34 2.36