============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 14 rings ring int. center anis. iso. TYR 1 0.840 -19.076 25.252 3.719 -99.200 -91.000 PHE 3 1.000 -16.655 24.495 10.613 -99.200 -91.000 TYR 8 0.840 -9.953 12.805 6.962 -99.200 -91.000 TYR 13 0.840 -2.116 17.646 4.012 -99.200 -91.000 PHE 16 1.000 2.847 17.243 2.791 -99.200 -91.000 PHE 32 1.000 -5.249 18.821 -4.410 -99.200 -91.000 TYR 33 0.840 -7.458 12.032 0.672 -99.200 -91.000 TYR 34 0.840 1.247 12.562 3.286 -99.200 -91.000 PHE 44 1.000 -13.460 17.315 -0.358 -99.200 -91.000 TRP 53 1.040 2.353 19.108 -3.742 -99.200 -91.000 TRP6 53 1.020 0.725 20.481 -4.757 -99.200 -91.000 HIS 63 0.900 -8.719 20.346 -7.242 -99.200 -91.000 TYR 67 0.840 -11.131 15.546 -13.174 -99.200 -91.000 PHE 72 1.000 -13.150 21.855 -2.220 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3m1dA1 TYR 41 HA 0.08 0.04 0.23 -0.75 4.56 4.17 3m1dA1 TYR 41 HB2 0.10 0.05 0.01 -0.04 3.06 3.18 3m1dA1 TYR 41 HB3 0.07 0.06 0.07 -0.04 2.98 3.14 3m1dA1 TYR 41 HD2 0.12 0.05 0.03 -0.04 7.15 7.30 3m1dA1 TYR 41 HE2 0.14 0.07 -0.01 -0.04 6.85 7.02 3m1dA1 ASP 42 H -1.40 0.22 0.05 -0.55 8.40 6.72 3m1dA1 ASP 42 HA -0.05 0.15 0.78 -0.75 4.63 4.76 3m1dA1 ASP 42 HB2 0.11 0.05 0.06 -0.04 2.71 2.88 3m1dA1 ASP 42 HB3 -0.34 0.07 0.10 -0.04 2.70 2.49 3m1dA1 PHE 43 H -0.02 0.30 -0.45 -0.55 8.34 7.62 3m1dA1 PHE 43 HA -0.18 0.12 0.28 -0.75 4.62 4.08 3m1dA1 PHE 43 HB2 0.02 0.13 0.08 -0.04 3.15 3.34 3m1dA1 PHE 43 HB3 -0.01 -0.06 0.10 -0.04 3.06 3.06 3m1dA1 PHE 43 HD2 0.05 -0.01 -0.09 -0.04 7.28 7.19 3m1dA1 PHE 43 HE2 0.03 0.01 -0.03 -0.04 7.38 7.35 3m1dA1 PHE 43 HZ 0.02 0.01 -0.02 -0.04 7.32 7.29 3m1dA1 SER 44 H 0.16 0.19 0.00 -0.55 8.46 8.27 3m1dA1 SER 44 HA 0.01 0.11 0.48 -0.75 4.49 4.34 3m1dA1 SER 44 HB2 0.06 0.03 0.07 -0.04 3.95 4.07 3m1dA1 SER 44 HB3 0.13 0.04 0.09 -0.04 3.93 4.14 3m1dA1 CYS 45 H -0.05 0.06 -0.54 -0.55 8.50 7.42 3m1dA1 CYS 45 HA -0.03 0.07 0.29 -0.75 4.58 4.15 3m1dA1 CYS 45 HB2 -0.25 0.07 0.04 -0.04 2.97 2.79 3m1dA1 CYS 45 HB3 -0.27 0.03 0.01 -0.04 2.97 2.70 3m1dA1 GLU 46 H -0.22 0.55 -0.13 -0.55 8.60 8.26 3m1dA1 GLU 46 HA -0.26 0.09 0.43 -0.75 4.29 3.79 3m1dA1 GLU 46 HB2 -0.19 0.07 0.13 -0.04 2.09 2.06 3m1dA1 GLU 46 HB3 -0.22 0.07 0.07 -0.04 1.99 1.87 3m1dA1 GLU 46 HG2 -0.14 -0.10 -0.19 -0.04 2.34 1.86 3m1dA1 GLU 46 HG3 -0.13 0.12 -0.19 -0.04 2.34 2.11 3m1dA1 LEU 47 H -0.16 0.26 -0.40 -0.55 8.37 7.52 3m1dA1 LEU 47 HA -0.11 0.01 0.44 -0.75 4.35 3.93 3m1dA1 LEU 47 HB2 -0.08 0.10 0.17 -0.04 1.64 1.79 3m1dA1 LEU 47 HB3 -0.06 -0.03 0.02 -0.04 1.64 1.53 3m1dA1 LEU 47 HG -0.31 0.09 0.06 -0.04 1.64 1.44 3m1dA1 LEU 47 HD13 -0.22 -0.02 -0.03 -0.04 0.93 0.63 3m1dA1 LEU 47 HD23 -0.14 -0.01 -0.01 -0.04 0.89 0.68 3m1dA1 TYR 48 H 0.04 0.70 0.00 -0.55 8.29 8.48 3m1dA1 TYR 48 HA -0.05 0.01 0.50 -0.75 4.56 4.26 3m1dA1 TYR 48 HB2 -0.06 -0.03 0.08 -0.04 3.06 3.01 3m1dA1 TYR 48 HB3 -0.11 0.10 0.17 -0.04 2.98 3.10 3m1dA1 TYR 48 HD2 -0.10 0.01 -0.03 -0.04 7.15 6.99 3m1dA1 TYR 48 HE2 -0.22 0.01 -0.05 -0.04 6.85 6.55 3m1dA1 ARG 49 H -0.10 0.62 -0.15 -0.55 8.46 8.28 3m1dA1 ARG 49 HA -0.33 -0.02 0.39 -0.75 4.34 3.62 3m1dA1 ARG 49 HB2 -0.10 0.10 0.14 -0.04 1.90 1.99 3m1dA1 ARG 49 HB3 0.06 0.12 -0.03 -0.04 1.80 1.90 3m1dA1 ARG 49 HG2 -0.01 -0.09 -0.04 -0.04 1.67 1.49 3m1dA1 ARG 49 HG3 -0.24 0.27 0.01 -0.04 1.67 1.66 3m1dA1 ARG 49 HD2 -0.03 0.01 -0.70 -0.04 3.22 2.47 3m1dA1 ARG 49 HD3 -0.43 -0.08 -0.15 -0.04 3.22 2.52 3m1dA1 MET 50 H -0.09 0.57 -0.15 -0.55 8.47 8.25 3m1dA1 MET 50 HA 0.03 0.00 0.42 -0.75 4.52 4.22 3m1dA1 MET 50 HB2 -0.10 0.00 0.13 -0.04 2.15 2.15 3m1dA1 MET 50 HB3 -0.07 0.00 0.15 -0.04 2.03 2.07 3m1dA1 MET 50 HG2 -0.08 -0.02 -0.02 -0.04 2.63 2.46 3m1dA1 MET 50 HG3 -0.05 0.00 -0.15 -0.04 2.56 2.32 3m1dA1 MET 50 HE3 -0.12 -0.02 -0.04 -0.04 2.10 1.89 3m1dA1 SER 51 H -0.11 0.55 -0.16 -0.55 8.46 8.20 3m1dA1 SER 51 HA -0.03 -0.01 0.39 -0.75 4.49 4.09 3m1dA1 SER 51 HB2 -0.02 -0.07 0.12 -0.04 3.95 3.94 3m1dA1 SER 51 HB3 -0.04 0.04 0.16 -0.04 3.93 4.05 3m1dA1 THR 52 H -0.24 0.49 -0.35 -0.55 8.28 7.63 3m1dA1 THR 52 HA -0.12 0.06 0.44 -0.75 4.39 4.02 3m1dA1 THR 52 HB -0.15 0.08 0.21 -0.04 4.32 4.42 3m1dA1 THR 52 HG23 -0.59 0.05 0.05 -0.04 1.22 0.69 3m1dA1 TYR 53 H 0.10 0.56 -0.36 -0.55 8.29 8.04 3m1dA1 TYR 53 HA 0.01 0.07 0.65 -0.75 4.56 4.53 3m1dA1 TYR 53 HB2 -0.16 0.17 0.14 -0.04 3.06 3.17 3m1dA1 TYR 53 HB3 -0.24 -0.05 0.18 -0.04 2.98 2.83 3m1dA1 TYR 53 HD2 -0.87 0.08 0.09 -0.04 7.15 6.41 3m1dA1 TYR 53 HE2 -0.52 0.06 -0.11 -0.04 6.85 6.24 3m1dA1 SER 54 H 0.06 0.39 -0.40 -0.55 8.46 7.96 3m1dA1 SER 54 HA 0.06 0.02 0.34 -0.75 4.49 4.16 3m1dA1 SER 54 HB2 0.04 -0.04 0.08 -0.04 3.95 3.99 3m1dA1 SER 54 HB3 0.03 0.05 0.15 -0.04 3.93 4.11 3m1dA1 THR 55 H 0.16 0.15 -0.35 -0.55 8.28 7.69 3m1dA1 THR 55 HA 0.09 0.19 0.78 -0.75 4.39 4.70 3m1dA1 THR 55 HB 0.18 -0.02 0.10 -0.04 4.32 4.54 3m1dA1 THR 55 HG23 0.07 -0.01 -0.06 -0.04 1.22 1.18 3m1dA1 PHE 56 H 0.17 0.39 -0.32 -0.55 8.34 8.02 3m1dA1 PHE 56 HA -0.70 0.02 0.38 -0.75 4.62 3.57 3m1dA1 PHE 56 HB2 -0.11 -0.06 0.21 -0.04 3.15 3.14 3m1dA1 PHE 56 HB3 -0.09 0.02 0.04 -0.04 3.06 2.99 3m1dA1 PHE 56 HD2 -0.96 -0.01 -0.02 -0.04 7.28 6.25 3m1dA1 PHE 56 HE2 -0.15 0.01 -0.10 -0.04 7.38 7.10 3m1dA1 PHE 56 HZ -0.15 -0.02 -0.03 -0.04 7.32 7.07 3m1dA1 PRO 57 HA -0.11 0.09 0.47 -0.51 4.44 4.37 3m1dA1 PRO 57 HB2 -0.29 -0.11 -0.04 -0.04 2.28 1.81 3m1dA1 PRO 57 HB3 -0.13 -0.01 0.09 -0.04 2.02 1.92 3m1dA1 PRO 57 HG2 -0.28 -0.06 -0.11 -0.04 2.03 1.55 3m1dA1 PRO 57 HG3 -0.11 0.07 0.08 -0.04 2.03 2.02 3m1dA1 PRO 57 HD2 -1.51 -0.01 0.20 -0.04 3.68 2.32 3m1dA1 PRO 57 HD3 -0.53 0.18 0.23 -0.04 3.65 3.49 3m1dA1 ALA 58 H -0.07 0.11 0.17 -0.55 8.40 8.07 3m1dA1 ALA 58 HA -0.03 0.15 0.27 -0.75 4.34 3.97 3m1dA1 ALA 58 HB3 -0.02 0.00 0.10 -0.04 1.41 1.44 3m1dA1 GLY 59 H -0.08 0.03 -0.17 -0.55 8.43 7.66 3m1dA1 GLY 59 HA2 -0.02 0.15 0.30 -0.51 4.01 3.92 3m1dA1 GLY 59 HA3 -0.03 -0.04 0.27 -0.51 4.01 3.70 3m1dA1 VAL 60 H -0.11 0.30 -0.42 -0.55 8.24 7.46 3m1dA1 VAL 60 HA -0.00 0.09 0.43 -0.75 4.13 3.88 3m1dA1 VAL 60 HB -0.01 0.11 0.08 -0.04 2.12 2.25 3m1dA1 VAL 60 HG13 0.17 -0.06 -0.09 -0.04 0.97 0.95 3m1dA1 VAL 60 HG23 -0.44 -0.01 -0.02 -0.04 0.95 0.43 3m1dA1 PRO 61 HA 0.02 0.14 0.27 -0.51 4.44 4.36 3m1dA1 PRO 61 HB2 0.06 -0.10 -0.08 -0.04 2.28 2.11 3m1dA1 PRO 61 HB3 0.03 0.02 0.10 -0.04 2.02 2.14 3m1dA1 PRO 61 HG2 0.08 -0.02 -0.04 -0.04 2.03 2.01 3m1dA1 PRO 61 HG3 0.04 0.09 0.10 -0.04 2.03 2.22 3m1dA1 PRO 61 HD2 0.15 0.08 -0.08 -0.04 3.68 3.78 3m1dA1 PRO 61 HD3 0.05 0.12 0.24 -0.04 3.65 4.02 3m1dA1 VAL 62 H 0.02 0.26 -0.63 -0.55 8.24 7.34 3m1dA1 VAL 62 HA -0.06 0.11 0.66 -0.75 4.13 4.09 3m1dA1 VAL 62 HB -0.24 -0.00 0.03 -0.04 2.12 1.87 3m1dA1 VAL 62 HG13 0.13 -0.02 -0.27 -0.04 0.97 0.77 3m1dA1 VAL 62 HG23 -0.59 -0.01 -0.20 -0.04 0.95 0.12 3m1dA1 SER 63 H -0.13 0.11 0.10 -0.55 8.46 7.99 3m1dA1 SER 63 HA -0.13 0.20 0.47 -0.75 4.49 4.27 3m1dA1 SER 63 HB2 -0.13 0.01 0.14 -0.04 3.95 3.92 3m1dA1 SER 63 HB3 -0.10 0.12 0.12 -0.04 3.93 4.04 3m1dA1 GLU 64 H -0.26 0.24 0.20 -0.55 8.60 8.23 3m1dA1 GLU 64 HA -0.98 0.14 0.49 -0.75 4.29 3.18 3m1dA1 GLU 64 HB2 -0.33 -0.03 0.14 -0.04 2.09 1.84 3m1dA1 GLU 64 HB3 -0.80 0.04 0.05 -0.04 1.99 1.24 3m1dA1 GLU 64 HG2 -0.27 0.07 0.08 -0.04 2.34 2.18 3m1dA1 GLU 64 HG3 -0.74 0.02 0.05 -0.04 2.34 1.64 3m1dA1 ARG 65 H -0.26 0.10 -0.07 -0.55 8.46 7.69 3m1dA1 ARG 65 HA -0.23 0.12 0.44 -0.75 4.34 3.91 3m1dA1 ARG 65 HB2 -0.13 -0.03 0.04 -0.04 1.90 1.74 3m1dA1 ARG 65 HB3 -0.12 0.07 0.01 -0.04 1.80 1.71 3m1dA1 ARG 65 HG2 -0.14 0.03 0.02 -0.04 1.67 1.55 3m1dA1 ARG 65 HG3 -0.13 -0.04 0.07 -0.04 1.67 1.53 3m1dA1 ARG 65 HD2 -0.08 0.01 -0.00 -0.04 3.22 3.11 3m1dA1 ARG 65 HD3 -0.08 0.03 0.00 -0.04 3.22 3.13 3m1dA1 SER 66 H -0.20 0.06 -0.32 -0.55 8.46 7.45 3m1dA1 SER 66 HA -0.08 0.09 0.39 -0.75 4.49 4.13 3m1dA1 SER 66 HB2 -0.07 0.00 0.06 -0.04 3.95 3.90 3m1dA1 SER 66 HB3 -0.10 -0.03 0.09 -0.04 3.93 3.84 3m1dA1 LEU 67 H -0.37 0.41 -0.26 -0.55 8.37 7.60 3m1dA1 LEU 67 HA -0.11 -0.02 0.37 -0.75 4.35 3.83 3m1dA1 LEU 67 HB2 -0.76 0.10 0.13 -0.04 1.64 1.06 3m1dA1 LEU 67 HB3 -0.21 0.01 -0.11 -0.04 1.64 1.29 3m1dA1 LEU 67 HG -0.64 0.07 -0.07 -0.04 1.64 0.96 3m1dA1 LEU 67 HD13 -0.78 -0.01 -0.16 -0.04 0.93 -0.06 3m1dA1 LEU 67 HD23 -1.27 -0.02 -0.10 -0.04 0.89 -0.54 3m1dA1 ALA 68 H -0.34 0.58 -0.12 -0.55 8.40 7.97 3m1dA1 ALA 68 HA 0.02 0.30 0.36 -0.75 4.34 4.27 3m1dA1 ALA 68 HB3 -0.14 0.01 0.04 -0.04 1.41 1.29 3m1dA1 ARG 69 H -0.08 0.59 -0.16 -0.55 8.46 8.26 3m1dA1 ARG 69 HA 0.01 0.02 0.50 -0.75 4.34 4.12 3m1dA1 ARG 69 HB2 -0.01 0.04 0.11 -0.04 1.90 2.01 3m1dA1 ARG 69 HB3 0.03 -0.03 0.03 -0.04 1.80 1.79 3m1dA1 ARG 69 HG2 -0.04 -0.05 0.03 -0.04 1.67 1.57 3m1dA1 ARG 69 HG3 -0.08 0.27 0.09 -0.04 1.67 1.91 3m1dA1 ARG 69 HD2 -0.04 -0.06 -0.10 -0.04 3.22 2.98 3m1dA1 ARG 69 HD3 -0.02 0.01 -0.03 -0.04 3.22 3.14 3m1dA1 ALA 70 H 0.10 0.45 -0.36 -0.55 8.40 8.04 3m1dA1 ALA 70 HA 0.27 0.09 0.55 -0.75 4.34 4.49 3m1dA1 ALA 70 HB3 0.35 -0.01 -0.03 -0.04 1.41 1.69 3m1dA1 GLY 71 H 0.02 0.41 -0.68 -0.55 8.43 7.64 3m1dA1 GLY 71 HA2 -0.51 0.04 0.25 -0.51 4.01 3.28 3m1dA1 GLY 71 HA3 -0.20 -0.01 0.60 -0.51 4.01 3.89 3m1dA1 PHE 72 H 0.10 0.49 -0.07 -0.55 8.34 8.30 3m1dA1 PHE 72 HA 0.01 0.22 0.58 -0.75 4.62 4.68 3m1dA1 PHE 72 HB2 0.03 0.02 -0.13 -0.04 3.15 3.04 3m1dA1 PHE 72 HB3 0.06 -0.02 -0.22 -0.04 3.06 2.84 3m1dA1 PHE 72 HD2 0.02 -0.01 -0.38 -0.04 7.28 6.87 3m1dA1 PHE 72 HE2 0.03 0.08 -0.14 -0.04 7.38 7.31 3m1dA1 PHE 72 HZ -0.26 -0.02 -0.11 -0.04 7.32 6.88 3m1dA1 TYR 73 H -0.17 0.64 0.34 -0.55 8.29 8.54 3m1dA1 TYR 73 HA -0.02 0.21 0.87 -0.75 4.56 4.87 3m1dA1 TYR 73 HB2 -0.18 0.01 0.14 -0.04 3.06 3.00 3m1dA1 TYR 73 HB3 -0.04 -0.03 0.03 -0.04 2.98 2.90 3m1dA1 TYR 73 HD2 0.04 0.08 -0.24 -0.04 7.15 6.99 3m1dA1 TYR 73 HE2 0.07 0.01 -0.19 -0.04 6.85 6.69 3m1dA1 TYR 74 H -0.29 0.18 0.09 -0.55 8.29 7.72 3m1dA1 TYR 74 HA -0.18 0.13 0.53 -0.75 4.56 4.28 3m1dA1 TYR 74 HB2 -1.24 -0.03 -0.08 -0.04 3.06 1.68 3m1dA1 TYR 74 HB3 -0.47 0.17 -0.02 -0.04 2.98 2.62 3m1dA1 TYR 74 HD2 0.07 0.22 -0.02 -0.04 7.15 7.38 3m1dA1 TYR 74 HE2 0.11 0.10 -0.36 -0.04 6.85 6.66 3m1dA1 THR 75 H -0.01 0.60 0.35 -0.55 8.28 8.67 3m1dA1 THR 75 HA -0.00 0.12 0.45 -0.75 4.39 4.20 3m1dA1 THR 75 HB -0.05 -0.01 0.05 -0.04 4.32 4.26 3m1dA1 THR 75 HG23 -0.02 0.01 -0.15 -0.04 1.22 1.02 3m1dA1 GLY 76 H -2.04 0.10 -0.20 -0.55 8.43 5.75 3m1dA1 GLY 76 HA2 -0.85 0.04 0.21 -0.51 4.01 2.90 3m1dA1 GLY 76 HA3 -0.34 0.17 0.64 -0.51 4.01 3.97 3m1dA1 VAL 77 H -0.26 0.07 -0.22 -0.55 8.24 7.28 3m1dA1 VAL 77 HA 0.01 0.20 0.96 -0.75 4.13 4.54 3m1dA1 VAL 77 HB -0.01 -0.03 0.02 -0.04 2.12 2.05 3m1dA1 VAL 77 HG13 0.02 -0.02 -0.14 -0.04 0.97 0.78 3m1dA1 VAL 77 HG23 -0.03 0.04 -0.18 -0.04 0.95 0.73 3m1dA1 ASN 78 H 0.07 0.19 0.11 -0.55 8.53 8.35 3m1dA1 ASN 78 HA 0.04 0.07 0.36 -0.75 4.76 4.47 3m1dA1 ASN 78 HB2 0.07 0.07 -0.04 -0.04 2.88 2.93 3m1dA1 ASN 78 HB3 0.03 -0.07 0.21 -0.04 2.79 2.92 3m1dA1 ASN 78 HD21 0.01 0.05 -0.02 -0.04 7.03 7.02 3m1dA1 ASN 78 HD22 0.01 -0.01 -0.05 -0.04 7.74 7.65 3m1dA1 ASP 79 H 0.09 0.03 0.21 -0.55 8.40 8.19 3m1dA1 ASP 79 HA -0.03 0.27 0.87 -0.75 4.63 4.99 3m1dA1 ASP 79 HB2 0.18 0.05 0.20 -0.04 2.71 3.09 3m1dA1 ASP 79 HB3 -0.14 0.04 0.04 -0.04 2.70 2.60 3m1dA1 LYS 80 H 0.29 0.63 0.05 -0.55 8.42 8.83 3m1dA1 LYS 80 HA 0.21 0.27 0.70 -0.75 4.32 4.75 3m1dA1 LYS 80 HB2 0.08 -0.12 0.04 -0.04 1.87 1.83 3m1dA1 LYS 80 HB3 0.10 0.01 0.13 -0.04 1.79 1.99 3m1dA1 LYS 80 HG2 0.04 0.04 -0.26 -0.04 1.46 1.24 3m1dA1 LYS 80 HG3 0.02 0.00 -0.20 -0.04 1.46 1.25 3m1dA1 LYS 80 HD2 -0.01 0.03 -0.12 -0.04 1.69 1.54 3m1dA1 LYS 80 HD3 0.00 -0.05 -0.10 -0.04 1.68 1.49 3m1dA1 LYS 80 HE2 0.02 -0.03 -0.06 -0.04 2.99 2.88 3m1dA1 LYS 80 HE3 0.00 0.01 -0.10 -0.04 2.99 2.87 3m1dA1 VAL 81 H 0.20 0.67 0.47 -0.55 8.24 9.03 3m1dA1 VAL 81 HA 0.10 0.16 1.05 -0.75 4.13 4.69 3m1dA1 VAL 81 HB 0.16 0.01 -0.11 -0.04 2.12 2.14 3m1dA1 VAL 81 HG13 0.27 0.01 -0.32 -0.04 0.97 0.89 3m1dA1 VAL 81 HG23 0.02 0.03 -0.08 -0.04 0.95 0.88 3m1dA1 LYS 82 H -0.20 0.57 0.31 -0.55 8.42 8.53 3m1dA1 LYS 82 HA 0.05 0.41 0.94 -0.75 4.32 4.97 3m1dA1 LYS 82 HB2 -0.18 -0.04 -0.29 -0.04 1.87 1.32 3m1dA1 LYS 82 HB3 -0.87 -0.04 -0.06 -0.04 1.79 0.79 3m1dA1 LYS 82 HG2 -0.07 0.04 -0.19 -0.04 1.46 1.19 3m1dA1 LYS 82 HG3 -0.04 0.16 -0.20 -0.04 1.46 1.33 3m1dA1 LYS 82 HD2 -0.00 -0.02 -0.10 -0.04 1.69 1.52 3m1dA1 LYS 82 HD3 0.07 -0.03 -0.11 -0.04 1.68 1.57 3m1dA1 LYS 82 HE2 0.08 -0.00 -0.05 -0.04 2.99 2.97 3m1dA1 LYS 82 HE3 0.02 0.06 -0.02 -0.04 2.99 3.01 3m1dA1 CYS 83 H 0.08 0.50 0.12 -0.55 8.50 8.65 3m1dA1 CYS 83 HA -0.15 0.34 0.62 -0.75 4.58 4.62 3m1dA1 CYS 83 HB2 -0.55 0.17 0.10 -0.04 2.97 2.65 3m1dA1 CYS 83 HB3 -0.08 -0.27 0.23 -0.04 2.97 2.81 3m1dA1 PHE 84 H 0.45 0.69 0.38 -0.55 8.34 9.31 3m1dA1 PHE 84 HA 0.30 0.11 0.43 -0.75 4.62 4.71 3m1dA1 PHE 84 HB2 0.08 -0.00 0.10 -0.04 3.15 3.30 3m1dA1 PHE 84 HB3 0.19 0.07 0.13 -0.04 3.06 3.41 3m1dA1 PHE 84 HD2 -0.18 0.10 0.12 -0.04 7.28 7.28 3m1dA1 PHE 84 HE2 -1.02 -0.00 0.00 -0.04 7.38 6.32 3m1dA1 PHE 84 HZ -0.31 -0.00 -0.01 -0.04 7.32 6.96 3m1dA1 CYS 85 H -0.31 -0.04 -0.23 -0.55 8.50 7.37 3m1dA1 CYS 85 HA -0.48 0.25 0.69 -0.75 4.58 4.29 3m1dA1 CYS 85 HB2 -0.89 0.05 0.06 -0.04 2.97 2.14 3m1dA1 CYS 85 HB3 -0.18 -0.08 0.13 -0.04 2.97 2.81 3m1dA1 CYS 86 H -0.04 -0.06 0.04 -0.55 8.50 7.89 3m1dA1 CYS 86 HA -0.03 0.32 0.93 -0.75 4.58 5.05 3m1dA1 CYS 86 HB2 -0.08 0.09 0.12 -0.04 2.97 3.05 3m1dA1 CYS 86 HB3 0.14 -0.10 0.01 -0.04 2.97 2.99 3m1dA1 GLY 87 H -0.04 0.24 -0.01 -0.55 8.43 8.08 3m1dA1 GLY 87 HA2 -0.01 0.14 0.28 -0.51 4.01 3.91 3m1dA1 GLY 87 HA3 -0.05 0.12 0.43 -0.51 4.01 4.00 3m1dA1 LEU 88 H -0.10 -0.08 -0.28 -0.55 8.37 7.36 3m1dA1 LEU 88 HA -0.09 0.10 0.48 -0.75 4.35 4.08 3m1dA1 LEU 88 HB2 -0.07 0.04 0.06 -0.04 1.64 1.63 3m1dA1 LEU 88 HB3 -0.02 -0.13 0.09 -0.04 1.64 1.54 3m1dA1 LEU 88 HG 0.09 0.03 -0.37 -0.04 1.64 1.34 3m1dA1 LEU 88 HD13 0.05 0.01 -0.03 -0.04 0.93 0.91 3m1dA1 LEU 88 HD23 0.16 0.01 -0.07 -0.04 0.89 0.94 3m1dA1 MET 89 H -0.02 0.17 0.22 -0.55 8.47 8.29 3m1dA1 MET 89 HA 0.01 0.37 1.11 -0.75 4.52 5.26 3m1dA1 MET 89 HB2 -0.03 -0.05 0.13 -0.04 2.15 2.17 3m1dA1 MET 89 HB3 -0.02 -0.04 -0.04 -0.04 2.03 1.89 3m1dA1 MET 89 HG2 -0.02 -0.00 -0.12 -0.04 2.63 2.44 3m1dA1 MET 89 HG3 -0.02 0.27 -0.09 -0.04 2.56 2.67 3m1dA1 MET 89 HE3 -0.01 -0.01 -0.10 -0.04 2.10 1.95 3m1dA1 LEU 90 H -0.04 0.63 0.33 -0.55 8.37 8.74 3m1dA1 LEU 90 HA -0.24 0.14 0.89 -0.75 4.35 4.39 3m1dA1 LEU 90 HB2 -0.24 -0.02 -0.01 -0.04 1.64 1.32 3m1dA1 LEU 90 HB3 -0.81 0.04 -0.07 -0.04 1.64 0.76 3m1dA1 LEU 90 HG -0.11 -0.06 -0.57 -0.04 1.64 0.86 3m1dA1 LEU 90 HD13 -0.21 -0.01 -0.18 -0.04 0.93 0.49 3m1dA1 LEU 90 HD23 -0.21 0.05 -0.04 -0.04 0.89 0.65 3m1dA1 ASP 91 H -0.35 0.26 0.12 -0.55 8.40 7.88 3m1dA1 ASP 91 HA -0.09 0.31 0.49 -0.75 4.63 4.58 3m1dA1 ASP 91 HB2 0.02 -0.20 0.03 -0.04 2.71 2.52 3m1dA1 ASP 91 HB3 0.00 0.04 -0.18 -0.04 2.70 2.52 3m1dA1 ASN 92 H -0.03 0.06 0.07 -0.55 8.53 8.08 3m1dA1 ASN 92 HA -0.02 0.03 0.32 -0.75 4.76 4.33 3m1dA1 ASN 92 HB2 -0.09 -0.06 -0.07 -0.04 2.88 2.62 3m1dA1 ASN 92 HB3 -0.16 0.14 0.06 -0.04 2.79 2.79 3m1dA1 ASN 92 HD21 -0.04 0.00 0.01 -0.04 7.03 6.95 3m1dA1 ASN 92 HD22 -0.07 0.01 0.02 -0.04 7.74 7.65 3m1dA1 TRP 93 H 0.19 0.00 -0.16 -0.55 7.97 7.46 3m1dA1 TRP 93 HA -0.01 0.07 0.37 -0.75 4.62 4.29 3m1dA1 TRP 93 HB2 0.03 -0.05 0.01 -0.04 3.23 3.18 3m1dA1 TRP 93 HB3 0.02 0.04 -0.15 -0.04 3.23 3.09 3m1dA1 TRP 93 HD1 0.09 -0.00 0.01 -0.04 7.22 7.28 3m1dA1 TRP 93 HE1 -0.04 0.17 -0.04 -0.04 10.20 10.25 3m1dA1 TRP 93 HE3 -0.02 0.01 -0.12 -0.04 7.59 7.42 3m1dA1 TRP 93 HZ2 -0.61 0.01 -0.13 -0.04 7.44 6.67 3m1dA1 TRP 93 HZ3 -0.03 -0.07 -0.37 -0.04 7.13 6.62 3m1dA1 TRP 93 HH2 -0.28 -0.01 -0.09 -0.04 7.19 6.77 3m1dA1 LYS 94 H 0.19 0.12 0.14 -0.55 8.42 8.32 3m1dA1 LYS 94 HA 0.08 0.18 0.87 -0.75 4.32 4.69 3m1dA1 LYS 94 HB2 0.05 -0.03 0.01 -0.04 1.87 1.86 3m1dA1 LYS 94 HB3 0.04 0.03 0.06 -0.04 1.79 1.87 3m1dA1 LYS 94 HG2 -0.01 0.13 -0.05 -0.04 1.46 1.49 3m1dA1 LYS 94 HG3 -0.00 -0.01 -0.01 -0.04 1.46 1.40 3m1dA1 LYS 94 HD2 0.02 -0.04 0.01 -0.04 1.69 1.63 3m1dA1 LYS 94 HD3 0.02 0.09 -0.29 -0.04 1.68 1.45 3m1dA1 LYS 94 HE2 -0.03 0.06 -0.03 -0.04 2.99 2.95 3m1dA1 LYS 94 HE3 -0.01 -0.03 -0.02 -0.04 2.99 2.90 3m1dA1 LEU 95 H 0.05 0.13 0.15 -0.55 8.37 8.15 3m1dA1 LEU 95 HA 0.05 0.18 0.51 -0.75 4.35 4.34 3m1dA1 LEU 95 HB2 0.03 0.02 0.19 -0.04 1.64 1.84 3m1dA1 LEU 95 HB3 0.03 -0.02 0.15 -0.04 1.64 1.77 3m1dA1 LEU 95 HG 0.02 0.01 -0.12 -0.04 1.64 1.51 3m1dA1 LEU 95 HD13 0.02 0.00 0.11 -0.04 0.93 1.02 3m1dA1 LEU 95 HD23 0.01 -0.00 0.02 -0.04 0.89 0.88 3m1dA1 GLY 96 H 0.05 0.22 0.26 -0.55 8.43 8.41 3m1dA1 GLY 96 HA2 0.04 -0.02 0.35 -0.51 4.01 3.87 3m1dA1 GLY 96 HA3 0.04 0.11 0.51 -0.51 4.01 4.17 3m1dA1 ASP 97 H 0.13 0.53 -0.24 -0.55 8.40 8.27 3m1dA1 ASP 97 HA 0.13 0.02 0.42 -0.75 4.63 4.45 3m1dA1 ASP 97 HB2 0.36 0.13 0.11 -0.04 2.71 3.27 3m1dA1 ASP 97 HB3 0.50 -0.05 -0.16 -0.04 2.70 2.95 3m1dA1 SER 98 H 0.15 0.15 0.16 -0.55 8.46 8.37 3m1dA1 SER 98 HA 0.11 0.27 0.93 -0.75 4.49 5.04 3m1dA1 SER 98 HB2 0.08 0.16 0.07 -0.04 3.95 4.22 3m1dA1 SER 98 HB3 0.11 0.01 0.21 -0.04 3.93 4.22 3m1dA1 PRO 99 HA 0.54 0.08 0.36 -0.51 4.44 4.91 3m1dA1 PRO 99 HB2 0.19 0.09 -0.03 -0.04 2.28 2.49 3m1dA1 PRO 99 HB3 0.12 0.06 -0.00 -0.04 2.02 2.16 3m1dA1 PRO 99 HG2 -0.22 -0.01 -0.23 -0.04 2.03 1.53 3m1dA1 PRO 99 HG3 -0.61 0.06 -0.09 -0.04 2.03 1.35 3m1dA1 PRO 99 HD2 0.02 0.06 0.17 -0.04 3.68 3.90 3m1dA1 PRO 99 HD3 0.02 0.47 0.12 -0.04 3.65 4.22 3m1dA1 ILE 100 H 0.18 0.14 -0.15 -0.55 8.25 7.86 3m1dA1 ILE 100 HA 0.28 0.15 0.46 -0.75 4.18 4.32 3m1dA1 ILE 100 HB 0.10 -0.04 0.06 -0.04 1.89 1.97 3m1dA1 ILE 100 HG12 0.13 0.07 0.02 -0.04 1.49 1.67 3m1dA1 ILE 100 HG13 0.15 -0.06 -0.00 -0.04 1.21 1.25 3m1dA1 ILE 100 HG23 0.06 0.03 -0.14 -0.04 0.93 0.84 3m1dA1 ILE 100 HD13 0.05 0.03 -0.07 -0.04 0.88 0.85 3m1dA1 GLN 101 H 0.15 0.04 -0.22 -0.55 8.47 7.89 3m1dA1 GLN 101 HA 0.11 0.11 0.43 -0.75 4.36 4.25 3m1dA1 GLN 101 HB2 0.11 -0.03 0.14 -0.04 2.15 2.34 3m1dA1 GLN 101 HB3 0.09 0.04 -0.08 -0.04 2.02 2.03 3m1dA1 GLN 101 HG2 0.06 0.04 0.02 -0.04 2.40 2.48 3m1dA1 GLN 101 HG3 0.07 -0.04 0.02 -0.04 2.39 2.40 3m1dA1 GLN 101 HE21 0.04 0.02 0.00 -0.04 6.97 6.99 3m1dA1 GLN 101 HE22 0.04 0.00 0.00 -0.04 7.69 7.69 3m1dA1 LYS 102 H 0.22 0.62 -0.06 -0.55 8.42 8.64 3m1dA1 LYS 102 HA 0.11 0.04 0.43 -0.75 4.32 4.15 3m1dA1 LYS 102 HB2 0.27 0.06 0.09 -0.04 1.87 2.24 3m1dA1 LYS 102 HB3 0.07 -0.00 -0.07 -0.04 1.79 1.75 3m1dA1 LYS 102 HG2 0.03 0.00 0.02 -0.04 1.46 1.46 3m1dA1 LYS 102 HG3 0.13 -0.01 -0.00 -0.04 1.46 1.54 3m1dA1 LYS 102 HD2 -0.35 -0.02 -0.11 -0.04 1.69 1.16 3m1dA1 LYS 102 HD3 -0.27 0.02 -0.05 -0.04 1.68 1.33 3m1dA1 LYS 102 HE2 -0.11 0.02 -0.02 -0.04 2.99 2.84 3m1dA1 LYS 102 HE3 -0.04 -0.07 -0.03 -0.04 2.99 2.80 3m1dA1 HIS 103 H 0.42 0.45 -0.34 -0.55 8.41 8.40 3m1dA1 HIS 103 HA 0.31 -0.04 0.31 -0.75 4.63 4.47 3m1dA1 HIS 103 HB2 0.45 0.24 0.18 -0.04 3.26 4.10 3m1dA1 HIS 103 HB3 0.21 0.10 0.17 -0.04 3.20 3.63 3m1dA1 HIS 103 HD2 -0.15 0.38 0.11 -0.04 6.97 7.27 3m1dA1 HIS 103 HE1 0.07 -0.16 0.06 -0.04 7.75 7.67 3m1dA1 LYS 104 H 0.21 0.61 -0.04 -0.55 8.42 8.65 3m1dA1 LYS 104 HA 0.06 0.01 0.31 -0.75 4.32 3.95 3m1dA1 LYS 104 HB2 0.08 0.04 0.16 -0.04 1.87 2.11 3m1dA1 LYS 104 HB3 0.05 -0.02 -0.10 -0.04 1.79 1.67 3m1dA1 LYS 104 HG2 -0.00 0.00 -0.01 -0.04 1.46 1.41 3m1dA1 LYS 104 HG3 0.00 -0.02 0.04 -0.04 1.46 1.44 3m1dA1 LYS 104 HD2 0.00 0.00 -0.03 -0.04 1.69 1.63 3m1dA1 LYS 104 HD3 0.05 -0.04 -0.14 -0.04 1.68 1.51 3m1dA1 LYS 104 HE2 0.04 -0.01 -0.03 -0.04 2.99 2.95 3m1dA1 LYS 104 HE3 0.01 0.01 -0.04 -0.04 2.99 2.94 3m1dA1 GLN 105 H 0.13 0.48 -0.32 -0.55 8.47 8.21 3m1dA1 GLN 105 HA 0.06 0.02 0.40 -0.75 4.36 4.09 3m1dA1 GLN 105 HB2 0.09 0.11 0.16 -0.04 2.15 2.47 3m1dA1 GLN 105 HB3 0.06 -0.05 -0.06 -0.04 2.02 1.92 3m1dA1 GLN 105 HG2 0.04 -0.04 0.02 -0.04 2.40 2.38 3m1dA1 GLN 105 HG3 0.06 -0.02 0.01 -0.04 2.39 2.40 3m1dA1 GLN 105 HE21 0.04 -0.05 -0.05 -0.04 6.97 6.87 3m1dA1 GLN 105 HE22 0.04 -0.01 -0.03 -0.04 7.69 7.66 3m1dA1 LEU 106 H 0.16 0.46 -0.11 -0.55 8.37 8.33 3m1dA1 LEU 106 HA 0.09 0.08 0.54 -0.75 4.35 4.31 3m1dA1 LEU 106 HB2 0.17 0.03 0.10 -0.04 1.64 1.89 3m1dA1 LEU 106 HB3 0.12 -0.07 0.01 -0.04 1.64 1.67 3m1dA1 LEU 106 HG 0.07 0.01 0.02 -0.04 1.64 1.70 3m1dA1 LEU 106 HD13 0.02 -0.02 -0.06 -0.04 0.93 0.83 3m1dA1 LEU 106 HD23 0.03 -0.01 -0.00 -0.04 0.89 0.87 3m1dA1 TYR 107 H 0.28 0.53 -0.07 -0.55 8.29 8.47 3m1dA1 TYR 107 HA 0.07 0.20 0.87 -0.75 4.56 4.94 3m1dA1 TYR 107 HB2 0.12 -0.01 -0.11 -0.04 3.06 3.01 3m1dA1 TYR 107 HB3 0.19 -0.08 0.22 -0.04 2.98 3.27 3m1dA1 TYR 107 HD2 0.07 -0.00 0.03 -0.04 7.15 7.21 3m1dA1 TYR 107 HE2 0.03 0.01 -0.03 -0.04 6.85 6.82 3m1dA1 PRO 108 HA 0.01 0.09 0.36 -0.51 4.44 4.39 3m1dA1 PRO 108 HB2 -0.06 -0.04 -0.07 -0.04 2.28 2.06 3m1dA1 PRO 108 HB3 -0.02 0.06 0.11 -0.04 2.02 2.13 3m1dA1 PRO 108 HG2 -0.06 -0.03 0.01 -0.04 2.03 1.91 3m1dA1 PRO 108 HG3 -0.01 0.21 0.02 -0.04 2.03 2.21 3m1dA1 PRO 108 HD2 -0.22 0.01 0.06 -0.04 3.68 3.49 3m1dA1 PRO 108 HD3 -0.01 0.27 -0.51 -0.04 3.65 3.36 3m1dA1 SER 109 H -0.36 0.09 -0.39 -0.55 8.46 7.25 3m1dA1 SER 109 HA -0.07 0.15 0.36 -0.75 4.49 4.17 3m1dA1 SER 109 HB2 -0.08 -0.01 0.09 -0.04 3.95 3.91 3m1dA1 SER 109 HB3 -0.20 0.02 0.02 -0.04 3.93 3.73 3m1dA1 CYS 110 H 0.11 0.36 -0.35 -0.55 8.50 8.07 3m1dA1 CYS 110 HA 0.16 0.02 0.48 -0.75 4.58 4.49 3m1dA1 CYS 110 HB2 0.38 0.07 0.13 -0.04 2.97 3.51 3m1dA1 CYS 110 HB3 0.11 0.16 0.13 -0.04 2.97 3.33 3m1dA1 SER 111 H 0.06 0.18 0.21 -0.55 8.46 8.37 3m1dA1 SER 111 HA 0.01 0.15 0.36 -0.75 4.49 4.26 3m1dA1 SER 111 HB2 0.04 -0.05 0.10 -0.04 3.95 3.99 3m1dA1 SER 111 HB3 0.03 0.02 0.03 -0.04 3.93 3.98 3m1dA1 PHE 112 H 0.13 0.03 -0.16 -0.55 8.34 7.79 3m1dA1 PHE 112 HA 0.03 0.12 0.43 -0.75 4.62 4.45 3m1dA1 PHE 112 HB2 -0.08 0.02 0.08 -0.04 3.15 3.13 3m1dA1 PHE 112 HB3 -0.04 -0.10 0.10 -0.04 3.06 2.97 3m1dA1 PHE 112 HD2 0.15 -0.02 -0.08 -0.04 7.28 7.28 3m1dA1 PHE 112 HE2 0.08 0.03 -0.28 -0.04 7.38 7.17 3m1dA1 PHE 112 HZ 0.03 0.23 -0.01 -0.04 7.32 7.52 3m1dA1 ILE 113 H 0.02 0.05 -0.16 -0.55 8.25 7.61 3m1dA1 ILE 113 HA -0.35 0.05 0.32 -0.75 4.18 3.45 3m1dA1 ILE 113 HB -0.78 -0.08 0.06 -0.04 1.89 1.05 3m1dA1 ILE 113 HG12 -0.28 -0.03 -0.13 -0.04 1.49 1.01 3m1dA1 ILE 113 HG13 -0.15 0.01 0.02 -0.04 1.21 1.05 3m1dA1 ILE 113 HG23 -0.10 0.08 -0.15 -0.04 0.93 0.71 3m1dA1 ILE 113 HD13 -0.15 0.01 0.07 -0.04 0.88 0.76 3m1dA1 GLN 114 H -0.08 0.40 -0.41 -0.55 8.47 7.84 3m1dA1 GLN 114 HA -0.07 0.05 0.43 -0.75 4.36 4.02 3m1dA1 GLN 114 HB2 -0.03 0.04 0.10 -0.04 2.15 2.22 3m1dA1 GLN 114 HB3 -0.04 -0.06 -0.04 -0.04 2.02 1.84 3m1dA1 GLN 114 HG2 -0.03 -0.06 0.02 -0.04 2.40 2.29 3m1dA1 GLN 114 HG3 -0.03 0.19 -0.01 -0.04 2.39 2.50 3m1dA1 GLN 114 HE21 -0.02 -0.09 -0.05 -0.04 6.97 6.77 3m1dA1 GLN 114 HE22 -0.03 0.23 -0.00 -0.04 7.69 7.84 3m1dA1 ASN 115 H -0.12 0.49 -0.08 -0.55 8.53 8.28 3m1dA1 ASN 115 HA -0.06 0.06 0.52 -0.75 4.76 4.53 3m1dA1 ASN 115 HB2 -0.07 0.05 0.17 -0.04 2.88 2.98 3m1dA1 ASN 115 HB3 -0.02 -0.04 0.05 -0.04 2.79 2.73 3m1dA1 ASN 115 HD21 0.03 -0.06 -0.01 -0.04 7.03 6.94 3m1dA1 ASN 115 HD22 0.05 -0.06 -0.03 -0.04 7.74 7.66 3m1dA1 LEU 116 H -0.35 0.52 -0.12 -0.55 8.37 7.88 3m1dA1 LEU 116 HA -0.19 0.02 0.43 -0.75 4.35 3.85 3m1dA1 LEU 116 HB2 -0.93 -0.01 0.05 -0.04 1.64 0.71 3m1dA1 LEU 116 HB3 -0.34 0.05 0.10 -0.04 1.64 1.41 3m1dA1 LEU 116 HG -0.10 -0.01 -0.16 -0.04 1.64 1.32 3m1dA1 LEU 116 HD13 -0.10 -0.01 0.04 -0.04 0.93 0.81 3m1dA1 LEU 116 HD23 -0.03 -0.02 -0.03 -0.04 0.89 0.77 3m1dA1 VAL 117 H -0.13 0.35 -0.27 -0.55 8.24 7.63 3m1dA1 VAL 117 HA -0.05 0.03 0.41 -0.75 4.13 3.77 3m1dA1 VAL 117 HB -0.07 0.20 0.13 -0.04 2.12 2.34 3m1dA1 VAL 117 HG13 -0.02 -0.03 -0.07 -0.04 0.97 0.81 3m1dA1 VAL 117 HG23 -0.04 -0.04 -0.01 -0.04 0.95 0.83 3m1dA1 SER 118 H -0.06 0.22 -0.50 -0.55 8.46 7.57 3m1dA1 SER 118 HA -0.03 0.11 0.43 -0.75 4.49 4.24 3m1dA1 SER 118 HB2 -0.04 0.03 0.13 -0.04 3.95 4.03 3m1dA1 SER 118 HB3 -0.02 -0.08 0.06 -0.04 3.93 3.84