============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 9 rings ring int. center anis. iso. TYR 11 0.840 18.905 17.389 43.768 -99.200 -91.000 TYR 14 0.840 15.404 10.530 32.165 -99.200 -91.000 PHE 20 1.000 17.485 16.910 33.775 -99.200 -91.000 PHE 30 1.000 7.459 18.568 36.748 -99.200 -91.000 TRP 34 1.040 10.984 14.778 25.668 -99.200 -91.000 TRP6 34 1.020 11.727 12.873 26.859 -99.200 -91.000 HIS 58 0.900 4.460 24.336 44.130 -99.200 -91.000 PHE 63 1.000 12.438 23.990 34.961 -99.200 -91.000 PHE 68 1.000 19.863 27.784 30.142 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1dm0B1 THR 1 HA -0.01 -0.05 0.13 -0.75 4.39 3.71 1dm0B1 THR 1 HB -0.01 -0.07 -0.03 -0.04 4.32 4.17 1dm0B1 THR 1 HG23 -0.01 0.15 -0.67 -0.04 1.22 0.65 1dm0B1 PRO 2 HA -0.01 -0.03 0.42 -0.51 4.44 4.31 1dm0B1 PRO 2 HB2 -0.01 0.29 0.02 -0.04 2.28 2.53 1dm0B1 PRO 2 HB3 -0.01 -0.06 0.13 -0.04 2.02 2.04 1dm0B1 PRO 2 HG2 -0.01 0.32 0.01 -0.04 2.03 2.31 1dm0B1 PRO 2 HG3 -0.00 -0.03 0.09 -0.04 2.03 2.05 1dm0B1 PRO 2 HD2 -0.01 -0.02 -0.12 -0.04 3.68 3.50 1dm0B1 PRO 2 HD3 -0.00 0.08 0.11 -0.04 3.65 3.80 1dm0B1 ASP 3 H -0.02 0.03 0.17 -0.55 8.40 8.03 1dm0B1 ASP 3 HA -0.05 0.05 0.42 -0.75 4.63 4.30 1dm0B1 ASP 3 HB2 -0.03 -0.01 0.09 -0.04 2.71 2.72 1dm0B1 ASP 3 HB3 -0.04 -0.04 0.00 -0.04 2.70 2.58 1dm0B1 CYS 4 H -0.07 0.11 0.31 -0.55 8.50 8.31 1dm0B1 CYS 4 HA -0.04 0.15 0.59 -0.75 4.58 4.53 1dm0B1 CYS 4 HB2 -0.03 0.26 0.07 -0.04 2.97 3.23 1dm0B1 CYS 4 HB3 -0.06 -0.17 -0.04 -0.04 2.97 2.65 1dm0B1 VAL 5 H -0.10 0.35 0.37 -0.55 8.24 8.32 1dm0B1 VAL 5 HA -0.07 0.14 0.67 -0.75 4.13 4.12 1dm0B1 VAL 5 HB -0.10 0.04 -0.22 -0.04 2.12 1.81 1dm0B1 VAL 5 HG13 -0.17 -0.00 -0.24 -0.04 0.97 0.51 1dm0B1 VAL 5 HG23 -0.08 0.09 -0.09 -0.04 0.95 0.83 1dm0B1 THR 6 H -0.06 0.26 0.14 -0.55 8.28 8.07 1dm0B1 THR 6 HA -0.09 0.38 0.91 -0.75 4.39 4.84 1dm0B1 THR 6 HB -0.05 -0.04 0.01 -0.04 4.32 4.21 1dm0B1 THR 6 HG23 -0.04 0.02 -0.09 -0.04 1.22 1.07 1dm0B1 GLY 7 H -0.06 0.67 0.33 -0.55 8.43 8.82 1dm0B1 GLY 7 HA2 -0.03 0.05 0.30 -0.51 4.01 3.81 1dm0B1 GLY 7 HA3 -0.04 0.09 0.77 -0.51 4.01 4.33 1dm0B1 LYS 8 H -0.02 0.15 0.21 -0.55 8.42 8.20 1dm0B1 LYS 8 HA -0.01 0.19 1.02 -0.75 4.32 4.77 1dm0B1 LYS 8 HB2 0.01 0.12 0.14 -0.04 1.87 2.09 1dm0B1 LYS 8 HB3 0.01 0.07 -0.01 -0.04 1.79 1.81 1dm0B1 LYS 8 HG2 -0.00 -0.15 0.13 -0.04 1.46 1.40 1dm0B1 LYS 8 HG3 0.00 0.07 -0.00 -0.04 1.46 1.49 1dm0B1 LYS 8 HD2 0.01 -0.06 0.03 -0.04 1.69 1.63 1dm0B1 LYS 8 HD3 0.01 0.09 0.04 -0.04 1.68 1.78 1dm0B1 LYS 8 HE2 0.00 -0.15 0.00 -0.04 2.99 2.80 1dm0B1 LYS 8 HE3 0.01 -0.03 0.01 -0.04 2.99 2.94 1dm0B1 VAL 9 H 0.01 0.20 0.11 -0.55 8.24 8.01 1dm0B1 VAL 9 HA -0.06 -0.02 0.47 -0.75 4.13 3.76 1dm0B1 VAL 9 HB 0.04 0.04 0.05 -0.04 2.12 2.20 1dm0B1 VAL 9 HG13 0.01 -0.02 -0.28 -0.04 0.97 0.63 1dm0B1 VAL 9 HG23 0.04 0.00 -0.06 -0.04 0.95 0.89 1dm0B1 GLU 10 H -0.11 0.68 0.43 -0.55 8.60 9.05 1dm0B1 GLU 10 HA 0.01 0.08 0.54 -0.75 4.29 4.17 1dm0B1 GLU 10 HB2 -0.05 -0.03 0.13 -0.04 2.09 2.10 1dm0B1 GLU 10 HB3 -0.22 0.01 0.27 -0.04 1.99 2.01 1dm0B1 GLU 10 HG2 0.26 -0.06 -0.16 -0.04 2.34 2.34 1dm0B1 GLU 10 HG3 0.10 -0.01 -0.01 -0.04 2.34 2.38 1dm0B1 TYR 11 H -0.32 0.29 0.28 -0.55 8.29 7.99 1dm0B1 TYR 11 HA 0.01 0.13 0.42 -0.75 4.56 4.36 1dm0B1 TYR 11 HB2 -0.01 0.03 0.15 -0.04 3.06 3.19 1dm0B1 TYR 11 HB3 -0.00 0.11 -0.07 -0.04 2.98 2.97 1dm0B1 TYR 11 HD2 -0.03 0.08 -0.30 -0.04 7.15 6.86 1dm0B1 TYR 11 HE2 -0.03 -0.00 -0.17 -0.04 6.85 6.61 1dm0B1 THR 12 H 0.15 0.29 0.20 -0.55 8.28 8.37 1dm0B1 THR 12 HA -0.17 0.27 0.85 -0.75 4.39 4.58 1dm0B1 THR 12 HB -0.30 -0.02 -0.05 -0.04 4.32 3.90 1dm0B1 THR 12 HG23 0.24 -0.00 -0.15 -0.04 1.22 1.26 1dm0B1 LYS 13 H -0.59 0.54 0.24 -0.55 8.42 8.05 1dm0B1 LYS 13 HA -0.02 0.13 0.80 -0.75 4.32 4.48 1dm0B1 LYS 13 HB2 0.08 0.09 -0.16 -0.04 1.87 1.84 1dm0B1 LYS 13 HB3 0.03 -0.03 -0.09 -0.04 1.79 1.66 1dm0B1 LYS 13 HG2 -0.03 -0.12 -0.32 -0.04 1.46 0.96 1dm0B1 LYS 13 HG3 0.01 0.13 -0.31 -0.04 1.46 1.25 1dm0B1 LYS 13 HD2 -0.00 -0.05 -0.11 -0.04 1.69 1.49 1dm0B1 LYS 13 HD3 -0.01 0.03 -0.06 -0.04 1.68 1.61 1dm0B1 LYS 13 HE2 -0.08 0.03 -0.08 -0.04 2.99 2.82 1dm0B1 LYS 13 HE3 0.15 -0.02 -0.17 -0.04 2.99 2.91 1dm0B1 TYR 14 H 0.14 0.21 0.15 -0.55 8.29 8.24 1dm0B1 TYR 14 HA 0.06 0.12 0.91 -0.75 4.56 4.90 1dm0B1 TYR 14 HB2 0.21 -0.03 0.06 -0.04 3.06 3.27 1dm0B1 TYR 14 HB3 0.09 -0.00 0.14 -0.04 2.98 3.17 1dm0B1 TYR 14 HD2 0.19 -0.04 -0.25 -0.04 7.15 7.01 1dm0B1 TYR 14 HE2 0.19 -0.02 -0.05 -0.04 6.85 6.94 1dm0B1 ASN 15 H -0.24 0.59 0.32 -0.55 8.53 8.65 1dm0B1 ASN 15 HA 0.04 0.23 0.86 -0.75 4.76 5.14 1dm0B1 ASN 15 HB2 -0.14 -0.10 0.01 -0.04 2.88 2.60 1dm0B1 ASN 15 HB3 -0.07 -0.05 0.08 -0.04 2.79 2.71 1dm0B1 ASN 15 HD21 -0.08 -0.01 -0.18 -0.04 7.03 6.73 1dm0B1 ASN 15 HD22 -0.14 0.03 -0.30 -0.04 7.74 7.29 1dm0B1 ASP 16 H 0.02 0.19 0.15 -0.55 8.40 8.22 1dm0B1 ASP 16 HA 0.10 0.12 0.42 -0.75 4.63 4.52 1dm0B1 ASP 16 HB2 0.02 0.01 0.16 -0.04 2.71 2.86 1dm0B1 ASP 16 HB3 -0.00 0.02 -0.08 -0.04 2.70 2.60 1dm0B1 ASP 17 H -0.06 0.03 -0.34 -0.55 8.40 7.48 1dm0B1 ASP 17 HA 0.01 0.24 0.83 -0.75 4.63 4.96 1dm0B1 ASP 17 HB2 -0.04 0.05 0.14 -0.04 2.71 2.82 1dm0B1 ASP 17 HB3 -0.05 0.01 0.02 -0.04 2.70 2.64 1dm0B1 ASP 18 H -0.07 0.45 -0.07 -0.55 8.40 8.15 1dm0B1 ASP 18 HA -0.49 0.08 0.34 -0.75 4.63 3.81 1dm0B1 ASP 18 HB2 0.16 0.21 -0.28 -0.04 2.71 2.75 1dm0B1 ASP 18 HB3 0.33 -0.06 0.21 -0.04 2.70 3.14 1dm0B1 THR 19 H -0.28 -0.05 -0.20 -0.55 8.28 7.20 1dm0B1 THR 19 HA -0.33 0.21 0.81 -0.75 4.39 4.32 1dm0B1 THR 19 HB 0.09 0.05 -0.02 -0.04 4.32 4.39 1dm0B1 THR 19 HG23 -0.12 0.03 -0.12 -0.04 1.22 0.96 1dm0B1 PHE 20 H 0.02 0.54 0.31 -0.55 8.34 8.66 1dm0B1 PHE 20 HA -0.10 0.21 0.93 -0.75 4.62 4.91 1dm0B1 PHE 20 HB2 -0.18 -0.00 -0.09 -0.04 3.15 2.84 1dm0B1 PHE 20 HB3 -0.10 -0.05 0.07 -0.04 3.06 2.94 1dm0B1 PHE 20 HD2 0.10 -0.03 -0.19 -0.04 7.28 7.12 1dm0B1 PHE 20 HE2 0.13 -0.01 -0.17 -0.04 7.38 7.29 1dm0B1 PHE 20 HZ 0.10 0.01 -0.14 -0.04 7.32 7.25 1dm0B1 THR 21 H -0.30 0.67 0.37 -0.55 8.28 8.46 1dm0B1 THR 21 HA 0.10 0.14 0.86 -0.75 4.39 4.74 1dm0B1 THR 21 HB -0.06 -0.03 0.05 -0.04 4.32 4.25 1dm0B1 THR 21 HG23 0.02 0.03 -0.34 -0.04 1.22 0.89 1dm0B1 VAL 22 H 0.05 0.70 0.25 -0.55 8.24 8.69 1dm0B1 VAL 22 HA -0.15 0.21 0.93 -0.75 4.13 4.36 1dm0B1 VAL 22 HB -0.02 -0.03 -0.03 -0.04 2.12 1.99 1dm0B1 VAL 22 HG13 -0.08 -0.01 -0.27 -0.04 0.97 0.58 1dm0B1 VAL 22 HG23 0.30 -0.01 -0.32 -0.04 0.95 0.88 1dm0B1 LYS 23 H -0.47 0.61 0.22 -0.55 8.42 8.22 1dm0B1 LYS 23 HA -0.24 0.25 1.11 -0.75 4.32 4.68 1dm0B1 LYS 23 HB2 -0.69 -0.00 -0.02 -0.04 1.87 1.12 1dm0B1 LYS 23 HB3 -1.15 -0.11 0.23 -0.04 1.79 0.73 1dm0B1 LYS 23 HG2 -0.21 -0.10 -0.09 -0.04 1.46 1.02 1dm0B1 LYS 23 HG3 -0.16 0.20 -0.36 -0.04 1.46 1.10 1dm0B1 LYS 23 HD2 -0.04 -0.04 -0.10 -0.04 1.69 1.48 1dm0B1 LYS 23 HD3 0.20 -0.05 -0.07 -0.04 1.68 1.72 1dm0B1 LYS 23 HE2 0.02 0.02 -0.18 -0.04 2.99 2.81 1dm0B1 LYS 23 HE3 0.08 -0.06 -0.07 -0.04 2.99 2.91 1dm0B1 VAL 24 H -0.16 0.35 0.02 -0.55 8.24 7.90 1dm0B1 VAL 24 HA -0.11 0.21 0.81 -0.75 4.13 4.29 1dm0B1 VAL 24 HB -0.17 -0.05 -0.14 -0.04 2.12 1.72 1dm0B1 VAL 24 HG13 -0.10 -0.03 -0.60 -0.04 0.97 0.20 1dm0B1 VAL 24 HG23 -0.12 0.02 -0.38 -0.04 0.95 0.43 1dm0B1 GLY 25 H -0.06 0.21 0.05 -0.55 8.43 8.08 1dm0B1 GLY 25 HA2 -0.04 0.08 0.35 -0.51 4.01 3.89 1dm0B1 GLY 25 HA3 -0.05 -0.04 0.51 -0.51 4.01 3.92 1dm0B1 ASP 26 H -0.03 0.04 0.28 -0.55 8.40 8.14 1dm0B1 ASP 26 HA -0.01 0.25 0.92 -0.75 4.63 5.03 1dm0B1 ASP 26 HB2 -0.00 -0.00 0.13 -0.04 2.71 2.80 1dm0B1 ASP 26 HB3 -0.01 0.01 0.00 -0.04 2.70 2.66 1dm0B1 LYS 27 H -0.05 0.02 0.20 -0.55 8.42 8.03 1dm0B1 LYS 27 HA -0.03 -0.01 0.45 -0.75 4.32 3.99 1dm0B1 LYS 27 HB2 -0.08 0.13 0.14 -0.04 1.87 2.02 1dm0B1 LYS 27 HB3 -0.09 -0.10 -0.19 -0.04 1.79 1.36 1dm0B1 LYS 27 HG2 -0.05 0.10 -0.03 -0.04 1.46 1.43 1dm0B1 LYS 27 HG3 -0.07 -0.03 -0.20 -0.04 1.46 1.11 1dm0B1 LYS 27 HD2 -0.01 -0.08 -0.22 -0.04 1.69 1.34 1dm0B1 LYS 27 HD3 -0.01 -0.03 -0.01 -0.04 1.68 1.59 1dm0B1 LYS 27 HE2 -0.02 -0.05 0.00 -0.04 2.99 2.88 1dm0B1 LYS 27 HE3 0.00 0.20 -0.05 -0.04 2.99 3.10 1dm0B1 GLU 28 H -0.03 0.03 0.02 -0.55 8.60 8.08 1dm0B1 GLU 28 HA -0.09 0.32 1.04 -0.75 4.29 4.80 1dm0B1 GLU 28 HB2 -0.00 0.10 -0.20 -0.04 2.09 1.94 1dm0B1 GLU 28 HB3 0.02 -0.12 0.23 -0.04 1.99 2.07 1dm0B1 GLU 28 HG2 -0.01 0.06 -0.17 -0.04 2.34 2.18 1dm0B1 GLU 28 HG3 -0.03 0.02 -0.10 -0.04 2.34 2.19 1dm0B1 LEU 29 H -0.08 0.12 -0.10 -0.55 8.37 7.76 1dm0B1 LEU 29 HA 0.06 0.11 0.53 -0.75 4.35 4.30 1dm0B1 LEU 29 HB2 -0.01 -0.03 -0.18 -0.04 1.64 1.38 1dm0B1 LEU 29 HB3 0.02 0.06 -0.22 -0.04 1.64 1.47 1dm0B1 LEU 29 HG -0.10 -0.18 -0.13 -0.04 1.64 1.18 1dm0B1 LEU 29 HD13 -0.22 0.01 -0.20 -0.04 0.93 0.48 1dm0B1 LEU 29 HD23 -0.13 0.02 -0.12 -0.04 0.89 0.62 1dm0B1 PHE 30 H 0.00 0.51 0.22 -0.55 8.34 8.52 1dm0B1 PHE 30 HA 0.14 0.14 0.99 -0.75 4.62 5.14 1dm0B1 PHE 30 HB2 -0.05 -0.04 -0.17 -0.04 3.15 2.84 1dm0B1 PHE 30 HB3 -0.02 0.01 -0.29 -0.04 3.06 2.72 1dm0B1 PHE 30 HD2 -0.08 0.08 -0.15 -0.04 7.28 7.09 1dm0B1 PHE 30 HE2 -0.08 0.07 -0.15 -0.04 7.38 7.18 1dm0B1 PHE 30 HZ -0.06 -0.01 -0.05 -0.04 7.32 7.16 1dm0B1 THR 31 H -0.03 0.56 0.35 -0.55 8.28 8.62 1dm0B1 THR 31 HA -0.84 0.22 1.11 -0.75 4.39 4.13 1dm0B1 THR 31 HB -1.94 -0.02 -0.20 -0.04 4.32 2.12 1dm0B1 THR 31 HG23 -0.24 0.03 -0.13 -0.04 1.22 0.85 1dm0B1 ASN 32 H -0.31 0.24 0.16 -0.55 8.53 8.07 1dm0B1 ASN 32 HA -0.32 0.27 1.17 -0.75 4.76 5.12 1dm0B1 ASN 32 HB2 -0.17 0.07 0.20 -0.04 2.88 2.94 1dm0B1 ASN 32 HB3 0.03 0.01 -0.10 -0.04 2.79 2.68 1dm0B1 ASN 32 HD21 0.00 0.01 0.02 -0.04 7.03 7.02 1dm0B1 ASN 32 HD22 0.03 0.03 0.01 -0.04 7.74 7.77 1dm0B1 ARG 33 H -0.29 0.14 -0.10 -0.55 8.46 7.66 1dm0B1 ARG 33 HA -0.08 0.18 0.78 -0.75 4.34 4.46 1dm0B1 ARG 33 HB2 -0.12 -0.08 0.16 -0.04 1.90 1.82 1dm0B1 ARG 33 HB3 -0.04 0.04 0.10 -0.04 1.80 1.86 1dm0B1 ARG 33 HG2 -0.23 -0.08 0.12 -0.04 1.67 1.44 1dm0B1 ARG 33 HG3 -0.12 0.12 0.12 -0.04 1.67 1.75 1dm0B1 ARG 33 HD2 -0.05 0.04 0.01 -0.04 3.22 3.17 1dm0B1 ARG 33 HD3 -0.11 0.00 -0.04 -0.04 3.22 3.03 1dm0B1 TRP 34 H 0.09 0.27 0.12 -0.55 7.97 7.90 1dm0B1 TRP 34 HA -0.03 0.10 0.34 -0.75 4.62 4.28 1dm0B1 TRP 34 HB2 -0.01 -0.02 0.15 -0.04 3.23 3.30 1dm0B1 TRP 34 HB3 -0.00 0.02 0.06 -0.04 3.23 3.26 1dm0B1 TRP 34 HD1 -0.01 -0.04 0.14 -0.04 7.22 7.28 1dm0B1 TRP 34 HE1 0.00 0.04 0.07 -0.04 10.20 10.27 1dm0B1 TRP 34 HE3 0.06 -0.08 0.04 -0.04 7.59 7.56 1dm0B1 TRP 34 HZ2 0.02 0.01 0.04 -0.04 7.44 7.47 1dm0B1 TRP 34 HZ3 0.21 -0.04 0.02 -0.04 7.13 7.27 1dm0B1 TRP 34 HH2 0.08 -0.02 0.05 -0.04 7.19 7.26 1dm0B1 ASN 35 H 0.14 0.12 -0.17 -0.55 8.53 8.08 1dm0B1 ASN 35 HA 0.07 0.06 0.23 -0.75 4.76 4.37 1dm0B1 ASN 35 HB2 0.04 0.05 -0.10 -0.04 2.88 2.83 1dm0B1 ASN 35 HB3 0.04 0.03 0.08 -0.04 2.79 2.90 1dm0B1 ASN 35 HD21 0.07 0.04 0.02 -0.04 7.03 7.12 1dm0B1 ASN 35 HD22 0.05 0.03 0.02 -0.04 7.74 7.80 1dm0B1 LEU 36 H -0.03 0.37 -0.45 -0.55 8.37 7.71 1dm0B1 LEU 36 HA 0.05 0.04 0.42 -0.75 4.35 4.10 1dm0B1 LEU 36 HB2 -0.10 0.12 0.08 -0.04 1.64 1.69 1dm0B1 LEU 36 HB3 0.00 -0.01 -0.09 -0.04 1.64 1.50 1dm0B1 LEU 36 HG 0.04 -0.03 -0.07 -0.04 1.64 1.54 1dm0B1 LEU 36 HD13 -0.07 0.01 -0.11 -0.04 0.93 0.72 1dm0B1 LEU 36 HD23 0.24 -0.00 -0.10 -0.04 0.89 0.98 1dm0B1 GLN 37 H -0.14 0.50 -0.21 -0.55 8.47 8.07 1dm0B1 GLN 37 HA -1.01 0.01 0.23 -0.75 4.36 2.83 1dm0B1 GLN 37 HB2 -0.10 0.27 0.22 -0.04 2.15 2.51 1dm0B1 GLN 37 HB3 -0.26 -0.02 0.04 -0.04 2.02 1.74 1dm0B1 GLN 37 HG2 -0.92 -0.03 -0.04 -0.04 2.40 1.37 1dm0B1 GLN 37 HG3 -0.41 -0.03 -0.02 -0.04 2.39 1.89 1dm0B1 GLN 37 HE21 -0.72 0.14 -0.06 -0.04 6.97 6.28 1dm0B1 GLN 37 HE22 -0.37 -0.06 -0.12 -0.04 7.69 7.10 1dm0B1 SER 38 H -0.09 0.19 -0.01 -0.55 8.46 8.01 1dm0B1 SER 38 HA -0.06 0.02 0.36 -0.75 4.49 4.06 1dm0B1 SER 38 HB2 -0.02 0.03 0.11 -0.04 3.95 4.03 1dm0B1 SER 38 HB3 -0.03 0.03 -0.05 -0.04 3.93 3.83 1dm0B1 LEU 39 H -0.05 0.30 -0.18 -0.55 8.37 7.89 1dm0B1 LEU 39 HA -0.11 0.01 0.42 -0.75 4.35 3.91 1dm0B1 LEU 39 HB2 0.03 0.08 0.04 -0.04 1.64 1.75 1dm0B1 LEU 39 HB3 -0.31 -0.03 -0.03 -0.04 1.64 1.22 1dm0B1 LEU 39 HG -0.02 0.25 0.07 -0.04 1.64 1.89 1dm0B1 LEU 39 HD13 -0.01 -0.02 -0.05 -0.04 0.93 0.81 1dm0B1 LEU 39 HD23 -0.12 -0.02 0.00 -0.04 0.89 0.71 1dm0B1 LEU 40 H 0.03 0.72 -0.12 -0.55 8.37 8.46 1dm0B1 LEU 40 HA 0.25 -0.02 0.48 -0.75 4.35 4.32 1dm0B1 LEU 40 HB2 0.14 0.16 0.05 -0.04 1.64 1.95 1dm0B1 LEU 40 HB3 0.31 -0.06 -0.08 -0.04 1.64 1.76 1dm0B1 LEU 40 HG 0.27 0.03 -0.02 -0.04 1.64 1.87 1dm0B1 LEU 40 HD13 0.37 -0.02 -0.22 -0.04 0.93 1.02 1dm0B1 LEU 40 HD23 0.26 -0.02 -0.12 -0.04 0.89 0.96 1dm0B1 LEU 41 H 0.00 0.48 -0.12 -0.55 8.37 8.18 1dm0B1 LEU 41 HA 0.17 0.02 0.40 -0.75 4.35 4.19 1dm0B1 LEU 41 HB2 0.09 0.00 0.07 -0.04 1.64 1.76 1dm0B1 LEU 41 HB3 0.03 0.11 0.14 -0.04 1.64 1.88 1dm0B1 LEU 41 HG 0.09 -0.02 -0.01 -0.04 1.64 1.66 1dm0B1 LEU 41 HD13 0.20 -0.01 -0.02 -0.04 0.93 1.06 1dm0B1 LEU 41 HD23 0.06 -0.00 -0.04 -0.04 0.89 0.87 1dm0B1 SER 42 H 0.01 0.52 -0.18 -0.55 8.46 8.26 1dm0B1 SER 42 HA 0.01 0.04 0.41 -0.75 4.49 4.20 1dm0B1 SER 42 HB2 -0.07 0.07 0.05 -0.04 3.95 3.96 1dm0B1 SER 42 HB3 -0.03 -0.03 0.05 -0.04 3.93 3.87 1dm0B1 ALA 43 H 0.04 0.47 -0.14 -0.55 8.40 8.23 1dm0B1 ALA 43 HA 0.05 0.01 0.45 -0.75 4.34 4.09 1dm0B1 ALA 43 HB3 0.21 0.02 0.01 -0.04 1.41 1.61 1dm0B1 GLN 44 H 0.09 0.46 -0.29 -0.55 8.47 8.19 1dm0B1 GLN 44 HA 0.06 0.04 0.54 -0.75 4.36 4.25 1dm0B1 GLN 44 HB2 0.10 -0.08 0.01 -0.04 2.15 2.13 1dm0B1 GLN 44 HB3 0.11 0.09 0.16 -0.04 2.02 2.34 1dm0B1 GLN 44 HG2 0.06 0.03 -0.42 -0.04 2.40 2.03 1dm0B1 GLN 44 HG3 0.06 0.13 -0.08 -0.04 2.39 2.45 1dm0B1 GLN 44 HE21 0.10 -0.12 -0.06 -0.04 6.97 6.85 1dm0B1 GLN 44 HE22 0.07 0.12 -0.12 -0.04 7.69 7.72 1dm0B1 ILE 45 H 0.05 0.53 -0.04 -0.55 8.25 8.24 1dm0B1 ILE 45 HA 0.04 0.07 0.39 -0.75 4.18 3.92 1dm0B1 ILE 45 HB 0.03 0.02 0.12 -0.04 1.89 2.02 1dm0B1 ILE 45 HG12 0.05 -0.03 0.01 -0.04 1.49 1.48 1dm0B1 ILE 45 HG13 0.05 0.23 0.06 -0.04 1.21 1.52 1dm0B1 ILE 45 HG23 0.02 -0.02 -0.04 -0.04 0.93 0.86 1dm0B1 ILE 45 HD13 0.04 -0.03 -0.02 -0.04 0.88 0.83 1dm0B1 THR 46 H 0.03 0.31 -0.38 -0.55 8.28 7.69 1dm0B1 THR 46 HA 0.02 0.17 0.62 -0.75 4.39 4.44 1dm0B1 THR 46 HB 0.01 -0.05 0.14 -0.04 4.32 4.39 1dm0B1 THR 46 HG23 0.01 -0.02 -0.02 -0.04 1.22 1.15 1dm0B1 GLY 47 H 0.03 0.35 -0.57 -0.55 8.43 7.70 1dm0B1 GLY 47 HA2 0.03 0.05 0.34 -0.51 4.01 3.92 1dm0B1 GLY 47 HA3 0.02 -0.00 0.48 -0.51 4.01 4.00 1dm0B1 MET 48 H 0.05 0.21 -0.11 -0.55 8.47 8.08 1dm0B1 MET 48 HA 0.04 0.09 0.37 -0.75 4.52 4.27 1dm0B1 MET 48 HB2 0.11 -0.03 0.06 -0.04 2.15 2.25 1dm0B1 MET 48 HB3 0.12 -0.03 -0.04 -0.04 2.03 2.04 1dm0B1 MET 48 HG2 0.06 -0.03 -0.01 -0.04 2.63 2.61 1dm0B1 MET 48 HG3 0.04 0.06 -0.03 -0.04 2.56 2.58 1dm0B1 MET 48 HE3 0.00 -0.01 -0.08 -0.04 2.10 1.97 1dm0B1 THR 49 H 0.04 0.54 0.18 -0.55 8.28 8.49 1dm0B1 THR 49 HA 0.00 0.10 0.54 -0.75 4.39 4.28 1dm0B1 THR 49 HB 0.00 -0.06 0.11 -0.04 4.32 4.32 1dm0B1 THR 49 HG23 -0.02 -0.03 -0.09 -0.04 1.22 1.05 1dm0B1 VAL 50 H -0.04 0.94 0.32 -0.55 8.24 8.92 1dm0B1 VAL 50 HA -0.10 0.33 1.26 -0.75 4.13 4.87 1dm0B1 VAL 50 HB -0.23 -0.03 -0.04 -0.04 2.12 1.78 1dm0B1 VAL 50 HG13 0.03 -0.01 -0.21 -0.04 0.97 0.74 1dm0B1 VAL 50 HG23 -0.08 -0.00 -0.07 -0.04 0.95 0.75 1dm0B1 THR 51 H -0.19 0.41 0.35 -0.55 8.28 8.30 1dm0B1 THR 51 HA -0.12 0.30 1.24 -0.75 4.39 5.06 1dm0B1 THR 51 HB -0.11 -0.09 0.12 -0.04 4.32 4.21 1dm0B1 THR 51 HG23 -0.08 0.01 -0.15 -0.04 1.22 0.96 1dm0B1 ILE 52 H -0.17 0.62 0.28 -0.55 8.25 8.44 1dm0B1 ILE 52 HA -0.23 0.28 0.94 -0.75 4.18 4.42 1dm0B1 ILE 52 HB -0.29 -0.02 0.10 -0.04 1.89 1.64 1dm0B1 ILE 52 HG12 -1.11 -0.01 -0.13 -0.04 1.49 0.20 1dm0B1 ILE 52 HG13 -0.40 0.02 -0.30 -0.04 1.21 0.49 1dm0B1 ILE 52 HG23 -0.38 -0.02 -0.24 -0.04 0.93 0.25 1dm0B1 ILE 52 HD13 -0.42 0.00 -0.23 -0.04 0.88 0.19 1dm0B1 LYS 53 H -0.08 0.42 0.12 -0.55 8.42 8.33 1dm0B1 LYS 53 HA -0.06 0.10 0.96 -0.75 4.32 4.57 1dm0B1 LYS 53 HB2 -0.03 -0.14 0.10 -0.04 1.87 1.76 1dm0B1 LYS 53 HB3 -0.03 0.37 -0.29 -0.04 1.79 1.81 1dm0B1 LYS 53 HG2 -0.05 -0.04 -0.21 -0.04 1.46 1.12 1dm0B1 LYS 53 HG3 -0.07 -0.11 -0.29 -0.04 1.46 0.95 1dm0B1 LYS 53 HD2 -0.04 -0.08 -0.15 -0.04 1.69 1.38 1dm0B1 LYS 53 HD3 -0.03 -0.04 -0.08 -0.04 1.68 1.49 1dm0B1 LYS 53 HE2 -0.02 -0.10 -0.07 -0.04 2.99 2.76 1dm0B1 LYS 53 HE3 -0.02 0.17 -0.03 -0.04 2.99 3.07 1dm0B1 THR 54 H -0.04 0.31 -0.09 -0.55 8.28 7.90 1dm0B1 THR 54 HA -0.00 0.15 0.93 -0.75 4.39 4.72 1dm0B1 THR 54 HB -0.00 -0.09 -0.34 -0.04 4.32 3.85 1dm0B1 THR 54 HG23 -0.05 -0.00 -0.46 -0.04 1.22 0.67 1dm0B1 ASN 55 H 0.00 0.11 0.17 -0.55 8.53 8.27 1dm0B1 ASN 55 HA 0.01 0.25 0.89 -0.75 4.76 5.16 1dm0B1 ASN 55 HB2 0.01 -0.02 0.17 -0.04 2.88 2.99 1dm0B1 ASN 55 HB3 0.02 0.01 0.08 -0.04 2.79 2.86 1dm0B1 ASN 55 HD21 0.00 0.04 0.02 -0.04 7.03 7.05 1dm0B1 ASN 55 HD22 0.00 -0.02 0.03 -0.04 7.74 7.71 1dm0B1 ALA 56 H 0.01 0.10 0.07 -0.55 8.40 8.04 1dm0B1 ALA 56 HA 0.19 0.19 0.55 -0.75 4.34 4.52 1dm0B1 ALA 56 HB3 0.06 -0.00 0.25 -0.04 1.41 1.67 1dm0B1 CYS 57 H 0.10 0.51 -0.36 -0.55 8.50 8.21 1dm0B1 CYS 57 HA -0.05 -0.02 0.20 -0.75 4.58 3.96 1dm0B1 CYS 57 HB2 0.00 0.13 -0.07 -0.04 2.97 2.99 1dm0B1 CYS 57 HB3 0.04 0.04 0.20 -0.04 2.97 3.21 1dm0B1 HIS 58 H -0.26 0.50 0.29 -0.55 8.41 8.39 1dm0B1 HIS 58 HA -0.00 0.04 0.60 -0.75 4.63 4.52 1dm0B1 HIS 58 HB2 0.01 -0.01 -0.03 -0.04 3.26 3.19 1dm0B1 HIS 58 HB3 0.00 0.12 -0.37 -0.04 3.20 2.91 1dm0B1 HIS 58 HD2 0.01 -0.14 -0.57 -0.04 6.97 6.22 1dm0B1 HIS 58 HE1 0.04 -0.01 -0.14 -0.04 7.75 7.59 1dm0B1 ASN 59 H 0.08 0.14 0.13 -0.55 8.53 8.33 1dm0B1 ASN 59 HA -0.01 -0.14 0.29 -0.75 4.76 4.15 1dm0B1 ASN 59 HB2 0.08 0.00 0.19 -0.04 2.88 3.11 1dm0B1 ASN 59 HB3 0.06 0.08 0.12 -0.04 2.79 3.00 1dm0B1 ASN 59 HD21 0.03 0.07 0.04 -0.04 7.03 7.12 1dm0B1 ASN 59 HD22 0.04 0.01 0.06 -0.04 7.74 7.80 1dm0B1 GLY 60 H 0.02 0.40 0.18 -0.55 8.43 8.48 1dm0B1 GLY 60 HA2 0.08 -0.02 0.35 -0.51 4.01 3.91 1dm0B1 GLY 60 HA3 0.07 0.04 0.19 -0.51 4.01 3.80 1dm0B1 GLY 61 H -0.28 0.38 -0.17 -0.55 8.43 7.82 1dm0B1 GLY 61 HA2 -0.34 -0.05 0.39 -0.51 4.01 3.51 1dm0B1 GLY 61 HA3 -0.34 0.31 0.51 -0.51 4.01 3.98 1dm0B1 GLY 62 H -0.09 0.13 0.30 -0.55 8.43 8.22 1dm0B1 GLY 62 HA2 -0.84 0.34 1.02 -0.51 4.01 4.01 1dm0B1 GLY 62 HA3 -0.36 -0.01 0.42 -0.51 4.01 3.55 1dm0B1 PHE 63 H -0.48 0.53 0.30 -0.55 8.34 8.14 1dm0B1 PHE 63 HA -0.16 0.19 0.89 -0.75 4.62 4.78 1dm0B1 PHE 63 HB2 -0.12 -0.03 0.03 -0.04 3.15 2.99 1dm0B1 PHE 63 HB3 -0.16 0.00 -0.27 -0.04 3.06 2.59 1dm0B1 PHE 63 HD2 -0.16 -0.04 -0.26 -0.04 7.28 6.79 1dm0B1 PHE 63 HE2 -0.06 0.03 -0.29 -0.04 7.38 7.02 1dm0B1 PHE 63 HZ 0.03 0.02 -0.21 -0.04 7.32 7.12 1dm0B1 SER 64 H 0.17 -0.06 0.25 -0.55 8.46 8.27 1dm0B1 SER 64 HA -0.21 0.07 0.78 -0.75 4.49 4.37 1dm0B1 SER 64 HB2 -0.06 -0.01 -0.21 -0.04 3.95 3.64 1dm0B1 SER 64 HB3 -0.04 0.05 -0.18 -0.04 3.93 3.72 1dm0B1 GLU 65 H 0.12 -0.04 0.27 -0.55 8.60 8.40 1dm0B1 GLU 65 HA 0.03 0.18 0.87 -0.75 4.29 4.61 1dm0B1 GLU 65 HB2 0.01 0.14 0.24 -0.04 2.09 2.44 1dm0B1 GLU 65 HB3 -0.01 0.04 -0.01 -0.04 1.99 1.97 1dm0B1 GLU 65 HG2 0.00 0.03 0.06 -0.04 2.34 2.39 1dm0B1 GLU 65 HG3 0.00 -0.08 -0.12 -0.04 2.34 2.10 1dm0B1 VAL 66 H -0.04 0.34 0.19 -0.55 8.24 8.18 1dm0B1 VAL 66 HA -0.20 0.34 1.02 -0.75 4.13 4.54 1dm0B1 VAL 66 HB -0.67 -0.01 -0.15 -0.04 2.12 1.24 1dm0B1 VAL 66 HG13 -0.42 0.01 -0.13 -0.04 0.97 0.38 1dm0B1 VAL 66 HG23 0.17 0.01 -0.37 -0.04 0.95 0.71 1dm0B1 ILE 67 H -0.28 0.50 0.31 -0.55 8.25 8.22 1dm0B1 ILE 67 HA -0.11 0.17 0.88 -0.75 4.18 4.36 1dm0B1 ILE 67 HB -0.11 -0.08 0.17 -0.04 1.89 1.84 1dm0B1 ILE 67 HG12 -0.08 0.04 -0.41 -0.04 1.49 1.00 1dm0B1 ILE 67 HG13 -0.09 0.03 -0.10 -0.04 1.21 1.00 1dm0B1 ILE 67 HG23 -0.02 0.02 -0.09 -0.04 0.93 0.79 1dm0B1 ILE 67 HD13 -0.03 0.01 -0.05 -0.04 0.88 0.76 1dm0B1 PHE 68 H 0.13 0.20 0.06 -0.55 8.34 8.18 1dm0B1 PHE 68 HA -0.00 0.18 0.94 -0.75 4.62 4.98 1dm0B1 PHE 68 HB2 0.01 0.00 0.14 -0.04 3.15 3.25 1dm0B1 PHE 68 HB3 0.01 0.03 0.00 -0.04 3.06 3.06 1dm0B1 PHE 68 HD2 0.01 0.03 -0.07 -0.04 7.28 7.21 1dm0B1 PHE 68 HE2 0.03 0.01 -0.15 -0.04 7.38 7.23 1dm0B1 PHE 68 HZ 0.04 -0.02 -0.18 -0.04 7.32 7.12 1dm0B1 ARG 69 H 0.08 0.56 0.15 -0.55 8.46 8.69 1dm0B1 ARG 69 HA 0.06 0.25 0.79 -0.75 4.34 4.69 1dm0B1 ARG 69 HB2 0.01 0.00 -0.12 -0.04 1.90 1.76 1dm0B1 ARG 69 HB3 0.02 0.00 0.08 -0.04 1.80 1.86 1dm0B1 ARG 69 HG2 0.02 0.00 0.03 -0.04 1.67 1.68 1dm0B1 ARG 69 HG3 0.03 0.06 0.01 -0.04 1.67 1.72 1dm0B1 ARG 69 HD2 0.00 -0.00 -0.03 -0.04 3.22 3.15 1dm0B1 ARG 69 HD3 0.00 0.00 -0.06 -0.04 3.22 3.13