============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 12 rings ring int. center anis. iso. PHE 6 1.000 -15.243 -23.907 42.051 -99.200 -91.000 TYR 10 0.840 -14.364 -32.079 36.029 -99.200 -91.000 HIS 21 0.900 -0.602 -6.838 29.680 -99.200 -91.000 HIS 23 0.900 -12.220 -9.904 34.200 -99.200 -91.000 TYR 27 0.840 -15.878 -17.330 41.913 -99.200 -91.000 PHE 30 1.000 -6.551 -19.503 42.789 -99.200 -91.000 HIS 37 0.900 -9.186 -13.231 33.010 -99.200 -91.000 TRP 46 1.040 -19.758 -17.162 35.883 -99.200 -91.000 TRP6 46 1.020 -18.165 -15.795 36.981 -99.200 -91.000 HIS 52 0.900 -13.218 -15.045 25.755 -99.200 -91.000 TYR 53 0.840 -13.765 -17.164 21.088 -99.200 -91.000 PHE 78 1.000 -4.561 -14.544 35.295 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2zmyB1 ALA 40 HA 0.05 -0.11 0.23 -0.75 4.34 3.76 2zmyB1 ALA 40 HB3 0.04 -0.01 0.03 -0.04 1.41 1.42 2zmyB1 ALA 41 H 0.08 0.02 0.09 -0.55 8.40 8.05 2zmyB1 ALA 41 HA 0.17 0.06 0.21 -0.75 4.34 4.02 2zmyB1 ALA 41 HB3 0.16 -0.00 0.12 -0.04 1.41 1.65 2zmyB1 PRO 42 HA 0.02 0.07 0.64 -0.51 4.44 4.67 2zmyB1 PRO 42 HB2 -0.35 0.07 -0.06 -0.04 2.28 1.90 2zmyB1 PRO 42 HB3 -0.19 -0.04 0.15 -0.04 2.02 1.91 2zmyB1 PRO 42 HG2 -0.70 -0.05 0.05 -0.04 2.03 1.29 2zmyB1 PRO 42 HG3 0.02 0.11 0.11 -0.04 2.03 2.22 2zmyB1 PRO 42 HD2 0.08 0.02 0.14 -0.04 3.68 3.89 2zmyB1 PRO 42 HD3 0.21 0.18 0.16 -0.04 3.65 4.16 2zmyB1 GLU 43 H 0.04 0.05 0.16 -0.55 8.60 8.30 2zmyB1 GLU 43 HA 0.09 0.06 0.49 -0.75 4.29 4.17 2zmyB1 GLU 43 HB2 0.06 -0.02 0.08 -0.04 2.09 2.17 2zmyB1 GLU 43 HB3 0.06 0.03 0.15 -0.04 1.99 2.20 2zmyB1 GLU 43 HG2 0.04 -0.03 0.13 -0.04 2.34 2.44 2zmyB1 GLU 43 HG3 0.03 -0.01 0.07 -0.04 2.34 2.39 2zmyB1 SER 44 H 0.07 0.06 0.19 -0.55 8.46 8.23 2zmyB1 SER 44 HA 0.09 0.12 0.60 -0.75 4.49 4.55 2zmyB1 SER 44 HB2 -0.08 0.17 0.31 -0.04 3.95 4.31 2zmyB1 SER 44 HB3 -0.02 -0.02 0.25 -0.04 3.93 4.09 2zmyB1 PHE 45 H -0.29 0.47 0.40 -0.55 8.34 8.36 2zmyB1 PHE 45 HA 0.01 0.15 0.52 -0.75 4.62 4.54 2zmyB1 PHE 45 HB2 -0.00 -0.04 0.03 -0.04 3.15 3.09 2zmyB1 PHE 45 HB3 -0.00 0.11 -0.14 -0.04 3.06 2.99 2zmyB1 PHE 45 HD2 0.02 0.12 -0.29 -0.04 7.28 7.09 2zmyB1 PHE 45 HE2 0.01 -0.01 -0.35 -0.04 7.38 6.99 2zmyB1 PHE 45 HZ -0.01 0.06 -0.30 -0.04 7.32 7.02 2zmyB1 ASP 46 H 0.19 0.25 0.10 -0.55 8.40 8.40 2zmyB1 ASP 46 HA 0.03 0.24 0.89 -0.75 4.63 5.04 2zmyB1 ASP 46 HB2 -0.04 0.06 -0.18 -0.04 2.71 2.51 2zmyB1 ASP 46 HB3 0.02 -0.02 0.09 -0.04 2.70 2.74 2zmyB1 GLU 47 H 0.17 0.72 0.39 -0.55 8.60 9.32 2zmyB1 GLU 47 HA 0.08 0.13 0.59 -0.75 4.29 4.34 2zmyB1 GLU 47 HB2 0.09 0.02 0.09 -0.04 2.09 2.25 2zmyB1 GLU 47 HB3 0.11 0.06 -0.10 -0.04 1.99 2.01 2zmyB1 GLU 47 HG2 0.19 -0.03 -0.13 -0.04 2.34 2.34 2zmyB1 GLU 47 HG3 0.15 -0.02 -0.40 -0.04 2.34 2.03 2zmyB1 VAL 48 H 0.07 0.19 0.13 -0.55 8.24 8.09 2zmyB1 VAL 48 HA 0.09 0.30 0.85 -0.75 4.13 4.63 2zmyB1 VAL 48 HB 0.04 -0.01 0.10 -0.04 2.12 2.20 2zmyB1 VAL 48 HG13 0.03 -0.02 -0.37 -0.04 0.97 0.57 2zmyB1 VAL 48 HG23 0.04 0.00 -0.15 -0.04 0.95 0.80 2zmyB1 TYR 49 H 0.17 0.87 0.21 -0.55 8.29 8.99 2zmyB1 TYR 49 HA 0.02 0.12 0.83 -0.75 4.56 4.77 2zmyB1 TYR 49 HB2 0.02 -0.01 -0.11 -0.04 3.06 2.92 2zmyB1 TYR 49 HB3 0.04 0.06 0.06 -0.04 2.98 3.10 2zmyB1 TYR 49 HD2 0.01 0.00 -0.04 -0.04 7.15 7.08 2zmyB1 TYR 49 HE2 -0.00 0.06 -0.01 -0.04 6.85 6.86 2zmyB1 LYS 50 H -0.34 0.18 0.10 -0.55 8.42 7.80 2zmyB1 LYS 50 HA -0.20 0.04 0.31 -0.75 4.32 3.72 2zmyB1 LYS 50 HB2 -0.31 0.11 -0.07 -0.04 1.87 1.56 2zmyB1 LYS 50 HB3 -0.18 0.06 0.15 -0.04 1.79 1.78 2zmyB1 LYS 50 HG2 -0.40 0.01 0.05 -0.04 1.46 1.08 2zmyB1 LYS 50 HG3 -1.41 -0.08 -0.10 -0.04 1.46 -0.17 2zmyB1 LYS 50 HD2 -0.21 0.03 -0.10 -0.04 1.69 1.37 2zmyB1 LYS 50 HD3 -0.15 0.04 -0.01 -0.04 1.68 1.51 2zmyB1 LYS 50 HE2 -0.15 -0.01 -0.01 -0.04 2.99 2.78 2zmyB1 LYS 50 HE3 -0.19 -0.03 -0.03 -0.04 2.99 2.70 2zmyB1 GLY 51 H -0.05 0.04 -0.38 -0.55 8.43 7.50 2zmyB1 GLY 51 HA2 -0.01 -0.03 0.19 -0.51 4.01 3.66 2zmyB1 GLY 51 HA3 -0.01 0.13 0.33 -0.51 4.01 3.94 2zmyB1 ARG 52 H 0.04 0.55 -0.47 -0.55 8.46 8.03 2zmyB1 ARG 52 HA 0.05 0.15 0.95 -0.75 4.34 4.73 2zmyB1 ARG 52 HB2 0.11 0.04 0.02 -0.04 1.90 2.03 2zmyB1 ARG 52 HB3 0.08 -0.04 -0.01 -0.04 1.80 1.79 2zmyB1 ARG 52 HG2 0.03 0.06 -0.44 -0.04 1.67 1.28 2zmyB1 ARG 52 HG3 0.03 0.24 -0.15 -0.04 1.67 1.75 2zmyB1 ARG 52 HD2 0.03 0.03 -0.08 -0.04 3.22 3.17 2zmyB1 ARG 52 HD3 0.06 -0.04 -0.06 -0.04 3.22 3.14 2zmyB1 ARG 53 H 0.06 0.16 0.19 -0.55 8.46 8.31 2zmyB1 ARG 53 HA 0.08 0.21 0.73 -0.75 4.34 4.60 2zmyB1 ARG 53 HB2 0.04 0.03 0.09 -0.04 1.90 2.02 2zmyB1 ARG 53 HB3 0.04 -0.14 0.18 -0.04 1.80 1.84 2zmyB1 ARG 53 HG2 0.01 0.00 -0.09 -0.04 1.67 1.54 2zmyB1 ARG 53 HG3 0.04 0.00 -0.28 -0.04 1.67 1.38 2zmyB1 ARG 53 HD2 0.04 0.02 -0.14 -0.04 3.22 3.10 2zmyB1 ARG 53 HD3 0.04 -0.02 -0.14 -0.04 3.22 3.06 2zmyB1 ILE 54 H 0.14 0.73 0.47 -0.55 8.25 9.04 2zmyB1 ILE 54 HA 0.15 0.39 1.15 -0.75 4.18 5.12 2zmyB1 ILE 54 HB 0.32 -0.01 0.01 -0.04 1.89 2.16 2zmyB1 ILE 54 HG12 0.20 0.07 0.04 -0.04 1.49 1.75 2zmyB1 ILE 54 HG13 0.33 -0.10 -0.01 -0.04 1.21 1.39 2zmyB1 ILE 54 HG23 0.15 0.02 -0.17 -0.04 0.93 0.88 2zmyB1 ILE 54 HD13 -0.03 -0.01 -0.13 -0.04 0.88 0.67 2zmyB1 GLN 55 H 0.08 0.49 0.36 -0.55 8.47 8.85 2zmyB1 GLN 55 HA -0.33 0.26 1.07 -0.75 4.36 4.61 2zmyB1 GLN 55 HB2 0.01 -0.09 0.01 -0.04 2.15 2.04 2zmyB1 GLN 55 HB3 -0.18 0.12 0.06 -0.04 2.02 1.98 2zmyB1 GLN 55 HG2 -0.08 0.04 0.04 -0.04 2.40 2.35 2zmyB1 GLN 55 HG3 -0.02 -0.11 -0.41 -0.04 2.39 1.81 2zmyB1 GLN 55 HE21 -0.17 0.00 -0.07 -0.04 6.97 6.70 2zmyB1 GLN 55 HE22 -0.12 0.03 -0.04 -0.04 7.69 7.52 2zmyB1 GLY 56 H -1.17 0.55 0.40 -0.55 8.43 7.67 2zmyB1 GLY 56 HA2 -0.31 0.36 0.98 -0.51 4.01 4.52 2zmyB1 GLY 56 HA3 -0.58 -0.06 0.40 -0.51 4.01 3.26 2zmyB1 ARG 57 H -0.76 0.61 0.35 -0.55 8.46 8.10 2zmyB1 ARG 57 HA -0.31 0.09 0.63 -0.75 4.34 3.99 2zmyB1 ARG 57 HB2 -0.15 0.09 0.11 -0.04 1.90 1.91 2zmyB1 ARG 57 HB3 -0.17 0.01 -0.14 -0.04 1.80 1.46 2zmyB1 ARG 57 HG2 -0.09 -0.07 -0.05 -0.04 1.67 1.43 2zmyB1 ARG 57 HG3 -0.12 0.15 -0.24 -0.04 1.67 1.42 2zmyB1 ARG 57 HD2 -0.06 0.03 -0.07 -0.04 3.22 3.08 2zmyB1 ARG 57 HD3 -0.04 -0.05 -0.15 -0.04 3.22 2.94 2zmyB1 PRO 58 HA -0.02 0.12 0.70 -0.51 4.44 4.72 2zmyB1 PRO 58 HB2 0.05 0.05 0.07 -0.04 2.28 2.41 2zmyB1 PRO 58 HB3 0.15 0.08 0.14 -0.04 2.02 2.35 2zmyB1 PRO 58 HG2 -0.02 0.03 0.10 -0.04 2.03 2.10 2zmyB1 PRO 58 HG3 0.04 0.03 0.09 -0.04 2.03 2.15 2zmyB1 PRO 58 HD2 -0.09 0.04 0.26 -0.04 3.68 3.85 2zmyB1 PRO 58 HD3 0.01 0.17 0.09 -0.04 3.65 3.88 2zmyB1 ALA 59 H 0.03 0.68 0.08 -0.55 8.40 8.65 2zmyB1 ALA 59 HA -0.02 0.21 0.64 -0.75 4.34 4.41 2zmyB1 ALA 59 HB3 -0.01 0.02 -0.11 -0.04 1.41 1.27 2zmyB1 HIS 66 HA 0.01 -0.05 0.16 -0.75 4.63 4.00 2zmyB1 HIS 66 HB2 0.05 -0.01 0.04 -0.04 3.26 3.31 2zmyB1 HIS 66 HB3 0.04 -0.03 0.02 -0.04 3.20 3.19 2zmyB1 HIS 66 HD2 0.02 -0.00 0.02 -0.04 6.97 6.96 2zmyB1 HIS 66 HE1 0.01 -0.01 0.02 -0.04 7.75 7.72 2zmyB1 GLU 67 H 0.13 0.46 0.20 -0.55 8.60 8.85 2zmyB1 GLU 67 HA -0.06 0.04 0.59 -0.75 4.29 4.11 2zmyB1 GLU 67 HB2 -0.32 -0.06 0.13 -0.04 2.09 1.79 2zmyB1 GLU 67 HB3 -0.26 0.08 -0.00 -0.04 1.99 1.76 2zmyB1 GLU 67 HG2 0.35 -0.04 -0.13 -0.04 2.34 2.48 2zmyB1 GLU 67 HG3 0.20 -0.03 -0.11 -0.04 2.34 2.36 2zmyB1 HIS 68 H 0.34 0.06 0.13 -0.55 8.41 8.39 2zmyB1 HIS 68 HA 0.06 0.10 0.31 -0.75 4.63 4.34 2zmyB1 HIS 68 HB2 0.04 0.00 0.08 -0.04 3.26 3.35 2zmyB1 HIS 68 HB3 0.07 0.00 0.09 -0.04 3.20 3.32 2zmyB1 HIS 68 HD2 -0.01 0.04 -0.04 -0.04 6.97 6.91 2zmyB1 HIS 68 HE1 -0.35 0.14 0.15 -0.04 7.75 7.64 2zmyB1 GLY 69 H -0.01 0.12 0.09 -0.55 8.43 8.09 2zmyB1 GLY 69 HA2 -0.07 0.13 0.03 -0.51 4.01 3.59 2zmyB1 GLY 69 HA3 -0.06 0.02 0.24 -0.51 4.01 3.70 2zmyB1 GLY 70 H -0.25 0.28 0.15 -0.55 8.43 8.07 2zmyB1 GLY 70 HA2 -0.45 0.01 0.38 -0.51 4.01 3.44 2zmyB1 GLY 70 HA3 -0.29 0.11 0.34 -0.51 4.01 3.66 2zmyB1 GLY 71 H 0.05 0.16 0.20 -0.55 8.43 8.30 2zmyB1 GLY 71 HA2 0.05 0.08 0.48 -0.51 4.01 4.11 2zmyB1 GLY 71 HA3 0.11 0.07 0.38 -0.51 4.01 4.06 2zmyB1 TYR 72 H 0.20 0.18 -0.35 -0.55 8.29 7.77 2zmyB1 TYR 72 HA 0.04 0.19 0.86 -0.75 4.56 4.91 2zmyB1 TYR 72 HB2 0.26 0.01 -0.30 -0.04 3.06 2.98 2zmyB1 TYR 72 HB3 0.23 -0.06 -0.09 -0.04 2.98 3.03 2zmyB1 TYR 72 HD2 -0.07 -0.02 -0.22 -0.04 7.15 6.80 2zmyB1 TYR 72 HE2 -0.05 0.11 -0.26 -0.04 6.85 6.62 2zmyB1 GLU 73 H -0.54 0.78 0.29 -0.55 8.60 8.58 2zmyB1 GLU 73 HA -0.10 0.18 1.02 -0.75 4.29 4.63 2zmyB1 GLU 73 HB2 -0.08 0.01 0.02 -0.04 2.09 1.99 2zmyB1 GLU 73 HB3 -0.33 0.01 -0.05 -0.04 1.99 1.59 2zmyB1 GLU 73 HG2 -0.03 0.05 -0.14 -0.04 2.34 2.18 2zmyB1 GLU 73 HG3 -0.05 -0.06 -0.32 -0.04 2.34 1.87 2zmyB1 VAL 74 H -0.22 0.32 0.27 -0.55 8.24 8.05 2zmyB1 VAL 74 HA -0.08 0.35 1.03 -0.75 4.13 4.67 2zmyB1 VAL 74 HB 0.00 0.06 0.06 -0.04 2.12 2.21 2zmyB1 VAL 74 HG13 0.11 -0.01 -0.10 -0.04 0.97 0.94 2zmyB1 VAL 74 HG23 0.19 -0.01 -0.18 -0.04 0.95 0.91 2zmyB1 PHE 75 H 0.12 0.60 0.36 -0.55 8.34 8.86 2zmyB1 PHE 75 HA 0.05 0.27 0.84 -0.75 4.62 5.03 2zmyB1 PHE 75 HB2 -0.04 -0.06 -0.04 -0.04 3.15 2.97 2zmyB1 PHE 75 HB3 0.00 -0.08 -0.28 -0.04 3.06 2.66 2zmyB1 PHE 75 HD2 -0.05 0.04 -0.45 -0.04 7.28 6.78 2zmyB1 PHE 75 HE2 -0.06 0.03 -0.18 -0.04 7.38 7.13 2zmyB1 PHE 75 HZ -0.03 0.02 -0.13 -0.04 7.32 7.15 2zmyB1 VAL 76 H 0.16 0.80 0.17 -0.55 8.24 8.82 2zmyB1 VAL 76 HA 0.13 0.25 0.98 -0.75 4.13 4.74 2zmyB1 VAL 76 HB 0.10 0.03 0.11 -0.04 2.12 2.33 2zmyB1 VAL 76 HG13 0.10 0.01 -0.11 -0.04 0.97 0.92 2zmyB1 VAL 76 HG23 0.10 -0.01 -0.16 -0.04 0.95 0.83 2zmyB1 ASP 77 H 0.09 0.80 0.26 -0.55 8.40 9.00 2zmyB1 ASP 77 HA 0.05 -0.02 0.38 -0.75 4.63 4.29 2zmyB1 ASP 77 HB2 0.06 0.14 -0.00 -0.04 2.71 2.87 2zmyB1 ASP 77 HB3 0.04 0.02 0.25 -0.04 2.70 2.98 2zmyB1 GLY 78 H 0.09 0.07 -0.36 -0.55 8.43 7.68 2zmyB1 GLY 78 HA2 -0.01 -0.04 0.18 -0.51 4.01 3.63 2zmyB1 GLY 78 HA3 0.02 0.10 0.29 -0.51 4.01 3.91 2zmyB1 VAL 79 H 0.14 0.52 -0.58 -0.55 8.24 7.77 2zmyB1 VAL 79 HA 0.15 0.17 0.96 -0.75 4.13 4.66 2zmyB1 VAL 79 HB 0.10 0.01 0.06 -0.04 2.12 2.25 2zmyB1 VAL 79 HG13 0.09 0.04 -0.37 -0.04 0.97 0.69 2zmyB1 VAL 79 HG23 0.07 0.08 -0.02 -0.04 0.95 1.03 2zmyB1 GLN 80 H 0.14 0.14 0.11 -0.55 8.47 8.31 2zmyB1 GLN 80 HA -0.34 0.13 0.53 -0.75 4.36 3.93 2zmyB1 GLN 80 HB2 -0.04 -0.01 0.09 -0.04 2.15 2.15 2zmyB1 GLN 80 HB3 0.13 -0.05 0.06 -0.04 2.02 2.12 2zmyB1 GLN 80 HG2 -0.05 0.07 -0.04 -0.04 2.40 2.34 2zmyB1 GLN 80 HG3 -1.02 0.01 0.02 -0.04 2.39 1.36 2zmyB1 GLN 80 HE21 0.21 0.01 -0.02 -0.04 6.97 7.13 2zmyB1 GLN 80 HE22 0.06 0.00 0.03 -0.04 7.69 7.74 2zmyB1 LEU 81 H -0.11 0.77 0.33 -0.55 8.37 8.82 2zmyB1 LEU 81 HA 0.12 0.15 0.84 -0.75 4.35 4.71 2zmyB1 LEU 81 HB2 0.06 0.05 -0.06 -0.04 1.64 1.64 2zmyB1 LEU 81 HB3 0.01 -0.06 -0.06 -0.04 1.64 1.49 2zmyB1 LEU 81 HG 0.02 0.09 -0.40 -0.04 1.64 1.31 2zmyB1 LEU 81 HD13 0.06 -0.03 -0.00 -0.04 0.93 0.92 2zmyB1 LEU 81 HD23 0.05 -0.02 -0.17 -0.04 0.89 0.72 2zmyB1 HIS 82 H -0.05 0.14 0.15 -0.55 8.41 8.10 2zmyB1 HIS 82 HA -0.39 0.12 0.58 -0.75 4.63 4.19 2zmyB1 HIS 82 HB2 -1.04 0.04 0.15 -0.04 3.26 2.36 2zmyB1 HIS 82 HB3 -0.30 -0.11 0.15 -0.04 3.20 2.90 2zmyB1 HIS 82 HD2 -0.62 0.03 0.05 -0.04 6.97 6.39 2zmyB1 HIS 82 HE1 -0.51 -0.05 -0.04 -0.04 7.75 7.10 2zmyB1 VAL 83 H -0.39 0.26 0.33 -0.55 8.24 7.90 2zmyB1 VAL 83 HA 0.02 0.17 0.98 -0.75 4.13 4.54 2zmyB1 VAL 83 HB 0.29 0.03 0.07 -0.04 2.12 2.46 2zmyB1 VAL 83 HG13 0.04 0.02 -0.28 -0.04 0.97 0.71 2zmyB1 VAL 83 HG23 0.19 -0.01 -0.10 -0.04 0.95 0.99 2zmyB1 MET 84 H 0.13 0.61 0.30 -0.55 8.47 8.96 2zmyB1 MET 84 HA -0.05 0.08 0.83 -0.75 4.52 4.63 2zmyB1 MET 84 HB2 -0.33 0.03 -0.23 -0.04 2.15 1.58 2zmyB1 MET 84 HB3 -0.12 -0.03 -0.12 -0.04 2.03 1.72 2zmyB1 MET 84 HG2 -0.22 -0.01 -0.45 -0.04 2.63 1.90 2zmyB1 MET 84 HG3 -0.22 0.02 0.01 -0.04 2.56 2.32 2zmyB1 MET 84 HE3 -0.32 -0.01 -0.08 -0.04 2.10 1.65 2zmyB1 ARG 85 H -0.45 0.14 0.16 -0.55 8.46 7.75 2zmyB1 ARG 85 HA -1.36 0.26 0.90 -0.75 4.34 3.38 2zmyB1 ARG 85 HB2 -2.13 -0.07 0.02 -0.04 1.90 -0.33 2zmyB1 ARG 85 HB3 -0.63 -0.05 0.06 -0.04 1.80 1.14 2zmyB1 ARG 85 HG2 -0.59 0.18 -0.10 -0.04 1.67 1.12 2zmyB1 ARG 85 HG3 -1.39 0.08 -0.09 -0.04 1.67 0.23 2zmyB1 ARG 85 HD2 -0.15 -0.04 -0.04 -0.04 3.22 2.96 2zmyB1 ARG 85 HD3 -0.26 -0.06 -0.06 -0.04 3.22 2.80 2zmyB1 ASN 86 H -0.49 0.85 0.22 -0.55 8.53 8.57 2zmyB1 ASN 86 HA -0.20 0.15 0.72 -0.75 4.76 4.68 2zmyB1 ASN 86 HB2 -0.20 0.06 -0.01 -0.04 2.88 2.69 2zmyB1 ASN 86 HB3 -0.14 -0.13 0.02 -0.04 2.79 2.50 2zmyB1 ASN 86 HD21 -0.16 0.07 -0.15 -0.04 7.03 6.75 2zmyB1 ASN 86 HD22 -0.12 -0.05 -0.14 -0.04 7.74 7.39 2zmyB1 ALA 87 H -0.11 0.16 0.14 -0.55 8.40 8.04 2zmyB1 ALA 87 HA -0.09 0.12 0.28 -0.75 4.34 3.90 2zmyB1 ALA 87 HB3 -0.06 0.01 0.08 -0.04 1.41 1.41 2zmyB1 ASP 88 H -0.09 0.02 -0.29 -0.55 8.40 7.49 2zmyB1 ASP 88 HA -0.04 0.19 0.57 -0.75 4.63 4.59 2zmyB1 ASP 88 HB2 -0.03 0.05 0.15 -0.04 2.71 2.84 2zmyB1 ASP 88 HB3 -0.04 -0.01 0.05 -0.04 2.70 2.66 2zmyB1 GLY 89 H -0.14 0.57 -0.45 -0.55 8.43 7.86 2zmyB1 GLY 89 HA2 -0.12 0.04 0.30 -0.51 4.01 3.72 2zmyB1 GLY 89 HA3 -0.02 0.11 0.60 -0.51 4.01 4.19 2zmyB1 SER 90 H -0.10 -0.10 -0.39 -0.55 8.46 7.33 2zmyB1 SER 90 HA 0.10 0.24 0.63 -0.75 4.49 4.72 2zmyB1 SER 90 HB2 -0.07 0.00 -0.06 -0.04 3.95 3.78 2zmyB1 SER 90 HB3 0.00 0.00 0.01 -0.04 3.93 3.90 2zmyB1 TRP 91 H 0.20 0.75 0.32 -0.55 7.97 8.70 2zmyB1 TRP 91 HA -0.08 0.27 1.00 -0.75 4.62 5.05 2zmyB1 TRP 91 HB2 -0.09 -0.02 -0.27 -0.04 3.23 2.81 2zmyB1 TRP 91 HB3 -0.08 -0.01 -0.10 -0.04 3.23 3.00 2zmyB1 TRP 91 HD1 -0.09 0.16 -0.38 -0.04 7.22 6.87 2zmyB1 TRP 91 HE1 -0.11 0.12 -0.01 -0.04 10.20 10.16 2zmyB1 TRP 91 HE3 -0.07 0.01 -0.26 -0.04 7.59 7.24 2zmyB1 TRP 91 HZ2 -0.14 0.08 -0.04 -0.04 7.44 7.30 2zmyB1 TRP 91 HZ3 0.02 0.01 -0.24 -0.04 7.13 6.88 2zmyB1 TRP 91 HH2 -0.02 -0.02 -0.11 -0.04 7.19 6.99 2zmyB1 ILE 92 H 0.07 0.62 0.37 -0.55 8.25 8.77 2zmyB1 ILE 92 HA 0.01 0.19 0.63 -0.75 4.18 4.25 2zmyB1 ILE 92 HB -0.20 0.07 0.09 -0.04 1.89 1.81 2zmyB1 ILE 92 HG12 -0.15 0.05 -0.02 -0.04 1.49 1.32 2zmyB1 ILE 92 HG13 -0.15 -0.06 -0.29 -0.04 1.21 0.67 2zmyB1 ILE 92 HG23 -0.17 0.02 -0.34 -0.04 0.93 0.39 2zmyB1 ILE 92 HD13 -0.54 0.04 -0.11 -0.04 0.88 0.22 2zmyB1 SER 93 H 0.01 0.39 0.02 -0.55 8.46 8.33 2zmyB1 SER 93 HA 0.06 0.24 0.94 -0.75 4.49 4.98 2zmyB1 SER 93 HB2 0.04 0.16 0.08 -0.04 3.95 4.20 2zmyB1 SER 93 HB3 0.05 0.00 -0.18 -0.04 3.93 3.75 2zmyB1 VAL 94 H 0.05 0.57 0.22 -0.55 8.24 8.52 2zmyB1 VAL 94 HA 0.03 0.08 0.30 -0.75 4.13 3.79 2zmyB1 VAL 94 HB -0.02 0.00 0.11 -0.04 2.12 2.16 2zmyB1 VAL 94 HG13 0.01 0.03 0.06 -0.04 0.97 1.03 2zmyB1 VAL 94 HG23 -0.08 0.01 0.07 -0.04 0.95 0.91 2zmyB1 VAL 95 H 0.04 0.05 -0.33 -0.55 8.24 7.46 2zmyB1 VAL 95 HA 0.04 0.25 0.86 -0.75 4.13 4.53 2zmyB1 VAL 95 HB 0.05 0.07 0.15 -0.04 2.12 2.35 2zmyB1 VAL 95 HG13 0.05 0.00 -0.05 -0.04 0.97 0.94 2zmyB1 VAL 95 HG23 0.05 0.01 -0.08 -0.04 0.95 0.89 2zmyB1 SER 96 H 0.04 0.36 -0.50 -0.55 8.46 7.82 2zmyB1 SER 96 HA 0.07 0.13 0.56 -0.75 4.49 4.50 2zmyB1 SER 96 HB2 0.04 0.00 -0.34 -0.04 3.95 3.61 2zmyB1 SER 96 HB3 0.03 0.00 0.10 -0.04 3.93 4.01 2zmyB1 HIS 97 H 0.06 0.21 -0.04 -0.55 8.41 8.09 2zmyB1 HIS 97 HA -0.16 0.06 0.28 -0.75 4.63 4.05 2zmyB1 HIS 97 HB2 -0.22 0.10 0.05 -0.04 3.26 3.14 2zmyB1 HIS 97 HB3 -0.70 -0.00 0.02 -0.04 3.20 2.48 2zmyB1 HIS 97 HD2 -1.10 0.00 -0.16 -0.04 6.97 5.66 2zmyB1 HIS 97 HE1 -0.16 -0.03 -0.10 -0.04 7.75 7.42 2zmyB1 TYR 98 H 0.08 0.09 -0.30 -0.55 8.29 7.61 2zmyB1 TYR 98 HA -0.08 0.23 0.64 -0.75 4.56 4.59 2zmyB1 TYR 98 HB2 0.02 0.01 -0.01 -0.04 3.06 3.03 2zmyB1 TYR 98 HB3 0.01 0.01 0.13 -0.04 2.98 3.08 2zmyB1 TYR 98 HD2 0.06 0.01 -0.04 -0.04 7.15 7.13 2zmyB1 TYR 98 HE2 0.07 0.02 -0.04 -0.04 6.85 6.85 2zmyB1 ASP 99 H -0.03 0.23 -0.50 -0.55 8.40 7.56 2zmyB1 ASP 99 HA 0.02 0.19 0.83 -0.75 4.63 4.92 2zmyB1 ASP 99 HB2 0.06 -0.05 -0.24 -0.04 2.71 2.44 2zmyB1 ASP 99 HB3 0.03 -0.01 0.07 -0.04 2.70 2.75 2zmyB1 PRO 100 HA -0.03 0.23 0.42 -0.51 4.44 4.55 2zmyB1 PRO 100 HB2 -0.02 -0.01 -0.05 -0.04 2.28 2.15 2zmyB1 PRO 100 HB3 -0.05 -0.04 -0.05 -0.04 2.02 1.84 2zmyB1 PRO 100 HG2 -0.04 0.00 -0.02 -0.04 2.03 1.94 2zmyB1 PRO 100 HG3 -0.08 0.03 -0.09 -0.04 2.03 1.86 2zmyB1 PRO 100 HD2 -0.01 0.10 0.11 -0.04 3.68 3.84 2zmyB1 PRO 100 HD3 -0.02 0.18 -0.37 -0.04 3.65 3.39 2zmyB1 VAL 101 H 0.04 0.67 0.41 -0.55 8.24 8.81 2zmyB1 VAL 101 HA 0.01 0.19 0.75 -0.75 4.13 4.32 2zmyB1 VAL 101 HB -0.01 -0.08 0.09 -0.04 2.12 2.07 2zmyB1 VAL 101 HG13 -0.00 0.08 -0.12 -0.04 0.97 0.88 2zmyB1 VAL 101 HG23 0.03 0.02 -0.21 -0.04 0.95 0.74 2zmyB1 PRO 102 HA 0.08 0.13 0.32 -0.51 4.44 4.46 2zmyB1 PRO 102 HB2 -0.01 0.02 -0.05 -0.04 2.28 2.20 2zmyB1 PRO 102 HB3 0.01 0.05 0.08 -0.04 2.02 2.13 2zmyB1 PRO 102 HG2 -0.04 -0.04 0.08 -0.04 2.03 1.98 2zmyB1 PRO 102 HG3 -0.02 0.07 0.07 -0.04 2.03 2.11 2zmyB1 PRO 102 HD2 -0.02 0.07 0.20 -0.04 3.68 3.89 2zmyB1 PRO 102 HD3 -0.00 0.19 0.19 -0.04 3.65 3.98 2zmyB1 THR 103 H -0.04 0.10 -0.12 -0.55 8.28 7.67 2zmyB1 THR 103 HA -0.22 0.43 1.01 -0.75 4.39 4.85 2zmyB1 THR 103 HB -0.31 0.07 0.10 -0.04 4.32 4.14 2zmyB1 THR 103 HG23 -0.09 0.04 -0.19 -0.04 1.22 0.94 2zmyB1 PRO 104 HA -0.54 0.10 0.47 -0.51 4.44 3.96 2zmyB1 PRO 104 HB2 -0.26 0.05 -0.11 -0.04 2.28 1.92 2zmyB1 PRO 104 HB3 -0.94 0.06 -0.03 -0.04 2.02 1.07 2zmyB1 PRO 104 HG2 -1.28 0.13 0.00 -0.04 2.03 0.85 2zmyB1 PRO 104 HG3 -2.57 0.09 -0.00 -0.04 2.03 -0.49 2zmyB1 PRO 104 HD2 -0.65 0.10 0.20 -0.04 3.68 3.29 2zmyB1 PRO 104 HD3 -1.49 0.28 0.16 -0.04 3.65 2.55 2zmyB1 ARG 105 H -0.50 0.21 -0.18 -0.55 8.46 7.44 2zmyB1 ARG 105 HA -0.87 0.11 0.40 -0.75 4.34 3.22 2zmyB1 ARG 105 HB2 -1.37 0.08 -0.02 -0.04 1.90 0.54 2zmyB1 ARG 105 HB3 -0.54 0.01 -0.03 -0.04 1.80 1.20 2zmyB1 ARG 105 HG2 -0.49 -0.01 -0.26 -0.04 1.67 0.88 2zmyB1 ARG 105 HG3 -0.94 -0.01 -0.06 -0.04 1.67 0.63 2zmyB1 ARG 105 HD2 -0.27 0.01 -0.10 -0.04 3.22 2.82 2zmyB1 ARG 105 HD3 -0.43 0.00 -0.11 -0.04 3.22 2.65 2zmyB1 ALA 106 H -0.28 0.09 -0.33 -0.55 8.40 7.34 2zmyB1 ALA 106 HA -0.21 0.06 0.43 -0.75 4.34 3.87 2zmyB1 ALA 106 HB3 -0.11 0.02 0.05 -0.04 1.41 1.33 2zmyB1 ALA 107 H -0.14 0.34 -0.40 -0.55 8.40 7.65 2zmyB1 ALA 107 HA -0.02 0.09 0.38 -0.75 4.34 4.04 2zmyB1 ALA 107 HB3 0.04 0.03 -0.13 -0.04 1.41 1.30 2zmyB1 ALA 108 H -0.08 0.51 -0.17 -0.55 8.40 8.11 2zmyB1 ALA 108 HA 0.04 0.03 0.40 -0.75 4.34 4.06 2zmyB1 ALA 108 HB3 0.12 0.03 0.04 -0.04 1.41 1.56 2zmyB1 ARG 109 H -0.24 0.65 -0.14 -0.55 8.46 8.18 2zmyB1 ARG 109 HA -0.44 0.01 0.44 -0.75 4.34 3.60 2zmyB1 ARG 109 HB2 -0.38 0.08 0.09 -0.04 1.90 1.65 2zmyB1 ARG 109 HB3 -0.92 -0.04 -0.02 -0.04 1.80 0.78 2zmyB1 ARG 109 HG2 -1.33 -0.06 -0.03 -0.04 1.67 0.21 2zmyB1 ARG 109 HG3 -0.51 0.19 0.00 -0.04 1.67 1.32 2zmyB1 ARG 109 HD2 -0.35 -0.02 -0.11 -0.04 3.22 2.70 2zmyB1 ARG 109 HD3 -0.58 -0.01 -0.05 -0.04 3.22 2.54 2zmyB1 ALA 110 H -0.09 0.52 -0.29 -0.55 8.40 7.99 2zmyB1 ALA 110 HA 0.02 0.02 0.44 -0.75 4.34 4.07 2zmyB1 ALA 110 HB3 0.00 0.02 0.07 -0.04 1.41 1.46 2zmyB1 ALA 111 H 0.01 0.48 -0.37 -0.55 8.40 7.97 2zmyB1 ALA 111 HA 0.05 0.03 0.47 -0.75 4.34 4.13 2zmyB1 ALA 111 HB3 0.05 0.02 0.06 -0.04 1.41 1.49 2zmyB1 VAL 112 H 0.09 0.54 -0.09 -0.55 8.24 8.23 2zmyB1 VAL 112 HA 0.11 0.02 0.42 -0.75 4.13 3.92 2zmyB1 VAL 112 HB 0.38 0.07 0.13 -0.04 2.12 2.66 2zmyB1 VAL 112 HG13 0.16 0.01 -0.15 -0.04 0.97 0.95 2zmyB1 VAL 112 HG23 0.18 0.02 -0.02 -0.04 0.95 1.09 2zmyB1 ASP 113 H 0.17 0.56 -0.19 -0.55 8.40 8.39 2zmyB1 ASP 113 HA 0.09 -0.02 0.43 -0.75 4.63 4.37 2zmyB1 ASP 113 HB2 0.08 0.16 0.14 -0.04 2.71 3.05 2zmyB1 ASP 113 HB3 0.07 -0.04 -0.01 -0.04 2.70 2.68 2zmyB1 GLU 114 H 0.07 0.45 -0.25 -0.55 8.60 8.33 2zmyB1 GLU 114 HA 0.04 -0.02 0.39 -0.75 4.29 3.95 2zmyB1 GLU 114 HB2 0.05 0.08 0.15 -0.04 2.09 2.33 2zmyB1 GLU 114 HB3 0.05 0.05 0.10 -0.04 1.99 2.16 2zmyB1 GLU 114 HG2 0.04 -0.07 0.09 -0.04 2.34 2.37 2zmyB1 GLU 114 HG3 0.05 0.21 0.10 -0.04 2.34 2.67 2zmyB1 LEU 115 H 0.06 0.40 -0.30 -0.55 8.37 7.98 2zmyB1 LEU 115 HA 0.04 0.06 0.27 -0.75 4.35 3.97 2zmyB1 LEU 115 HB2 0.06 0.00 0.07 -0.04 1.64 1.74 2zmyB1 LEU 115 HB3 0.05 0.03 -0.00 -0.04 1.64 1.68 2zmyB1 LEU 115 HG 0.06 0.05 -0.01 -0.04 1.64 1.70 2zmyB1 LEU 115 HD13 0.07 -0.02 -0.16 -0.04 0.93 0.78 2zmyB1 LEU 115 HD23 0.05 0.02 -0.12 -0.04 0.89 0.79 2zmyB1 GLN 116 H 0.04 0.40 -0.22 -0.55 8.47 8.14 2zmyB1 GLN 116 HA 0.02 0.01 0.31 -0.75 4.36 3.95 2zmyB1 GLN 116 HB2 0.02 0.13 -0.19 -0.04 2.15 2.08 2zmyB1 GLN 116 HB3 0.02 -0.09 0.19 -0.04 2.02 2.10 2zmyB1 GLN 116 HG2 0.02 -0.06 0.05 -0.04 2.40 2.37 2zmyB1 GLN 116 HG3 0.03 0.23 -0.19 -0.04 2.39 2.42 2zmyB1 GLN 116 HE21 0.02 -0.07 0.02 -0.04 6.97 6.89 2zmyB1 GLN 116 HE22 0.02 -0.01 0.02 -0.04 7.69 7.68 2zmyB1 GLY 117 H 0.03 0.12 -0.28 -0.55 8.43 7.76 2zmyB1 GLY 117 HA2 0.02 -0.02 0.23 -0.51 4.01 3.73 2zmyB1 GLY 117 HA3 0.02 0.09 0.45 -0.51 4.01 4.06 2zmyB1 ALA 118 H 0.03 0.53 -0.40 -0.55 8.40 8.01 2zmyB1 ALA 118 HA 0.03 0.04 0.34 -0.75 4.34 3.99 2zmyB1 ALA 118 HB3 0.03 -0.00 0.08 -0.04 1.41 1.48 2zmyB1 PRO 119 HA 0.04 0.00 0.58 -0.51 4.44 4.56 2zmyB1 PRO 119 HB2 0.03 -0.00 -0.02 -0.04 2.28 2.25 2zmyB1 PRO 119 HB3 0.03 0.03 0.11 -0.04 2.02 2.16 2zmyB1 PRO 119 HG2 0.02 -0.01 0.09 -0.04 2.03 2.09 2zmyB1 PRO 119 HG3 0.03 0.05 0.10 -0.04 2.03 2.17 2zmyB1 PRO 119 HD2 0.03 0.05 0.21 -0.04 3.68 3.92 2zmyB1 PRO 119 HD3 0.02 0.19 0.24 -0.04 3.65 4.07 2zmyB1 LEU 120 H 0.06 0.10 0.15 -0.55 8.37 8.13 2zmyB1 LEU 120 HA 0.06 0.09 0.73 -0.75 4.35 4.48 2zmyB1 LEU 120 HB2 0.07 -0.01 0.06 -0.04 1.64 1.72 2zmyB1 LEU 120 HB3 0.08 -0.00 0.01 -0.04 1.64 1.69 2zmyB1 LEU 120 HG 0.10 0.19 -0.13 -0.04 1.64 1.76 2zmyB1 LEU 120 HD13 0.07 -0.03 0.00 -0.04 0.93 0.93 2zmyB1 LEU 120 HD23 0.09 -0.03 -0.17 -0.04 0.89 0.74 2zmyB1 LEU 121 H 0.06 0.12 0.10 -0.55 8.37 8.11 2zmyB1 LEU 121 HA 0.04 0.18 0.87 -0.75 4.35 4.69 2zmyB1 LEU 121 HB2 0.05 -0.05 0.04 -0.04 1.64 1.64 2zmyB1 LEU 121 HB3 0.04 0.08 0.03 -0.04 1.64 1.75 2zmyB1 LEU 121 HG 0.04 0.01 -0.03 -0.04 1.64 1.61 2zmyB1 LEU 121 HD13 0.03 -0.01 -0.01 -0.04 0.93 0.90 2zmyB1 LEU 121 HD23 0.03 0.01 -0.14 -0.04 0.89 0.75 2zmyB1 PRO 122 HA 0.05 0.10 0.44 -0.51 4.44 4.53 2zmyB1 PRO 122 HB2 -0.11 0.13 -0.04 -0.04 2.28 2.22 2zmyB1 PRO 122 HB3 -0.06 -0.02 0.12 -0.04 2.02 2.02 2zmyB1 PRO 122 HG2 -0.01 0.01 0.08 -0.04 2.03 2.06 2zmyB1 PRO 122 HG3 -0.01 0.02 0.09 -0.04 2.03 2.09 2zmyB1 PRO 122 HD2 0.02 0.06 0.23 -0.04 3.68 3.96 2zmyB1 PRO 122 HD3 0.03 0.17 0.18 -0.04 3.65 3.98 2zmyB1 PHE 123 H 0.03 0.12 0.09 -0.55 8.34 8.03 2zmyB1 PHE 123 HA 0.01 0.21 0.57 -0.75 4.62 4.66 2zmyB1 PHE 123 HB2 -0.01 0.05 0.07 -0.04 3.15 3.22 2zmyB1 PHE 123 HB3 0.02 -0.00 0.08 -0.04 3.06 3.12 2zmyB1 PHE 123 HD2 0.05 0.09 0.02 -0.04 7.28 7.40 2zmyB1 PHE 123 HE2 0.07 0.00 -0.19 -0.04 7.38 7.22 2zmyB1 PHE 123 HZ 0.06 0.01 -0.05 -0.04 7.32 7.29