============================================================================= 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 -3.580 27.949 2.516 -99.200 -91.000 TYR 14 0.840 9.164 23.224 6.353 -99.200 -91.000 PHE 20 1.000 2.954 22.451 8.167 -99.200 -91.000 PHE 30 1.000 3.229 31.797 13.686 -99.200 -91.000 TRP 34 1.040 10.730 22.768 14.442 -99.200 -91.000 TRP6 34 1.020 12.265 22.772 12.662 -99.200 -91.000 HIS 58 0.900 -3.621 38.070 15.394 -99.200 -91.000 PHE 63 1.000 -1.724 26.180 15.168 -99.200 -91.000 PHE 68 1.000 -4.363 16.949 15.327 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1dm0H1 THR 1 HA -0.00 -0.03 0.13 -0.75 4.39 3.74 1dm0H1 THR 1 HB 0.00 -0.08 -0.02 -0.04 4.32 4.18 1dm0H1 THR 1 HG23 -0.00 -0.01 -0.33 -0.04 1.22 0.84 1dm0H1 PRO 2 HA -0.01 -0.02 0.47 -0.51 4.44 4.37 1dm0H1 PRO 2 HB2 -0.01 0.28 -0.14 -0.04 2.28 2.37 1dm0H1 PRO 2 HB3 -0.00 -0.03 0.07 -0.04 2.02 2.01 1dm0H1 PRO 2 HG2 -0.00 -0.02 -0.13 -0.04 2.03 1.83 1dm0H1 PRO 2 HG3 0.00 0.01 0.02 -0.04 2.03 2.02 1dm0H1 PRO 2 HD2 -0.00 0.04 0.13 -0.04 3.68 3.80 1dm0H1 PRO 2 HD3 -0.00 0.11 0.09 -0.04 3.65 3.81 1dm0H1 ASP 3 H -0.02 0.04 0.15 -0.55 8.40 8.03 1dm0H1 ASP 3 HA -0.04 0.02 0.12 -0.75 4.63 3.98 1dm0H1 ASP 3 HB2 -0.02 0.01 0.10 -0.04 2.71 2.75 1dm0H1 ASP 3 HB3 -0.04 -0.12 0.11 -0.04 2.70 2.61 1dm0H1 CYS 4 H -0.06 -0.03 0.14 -0.55 8.50 8.01 1dm0H1 CYS 4 HA -0.04 0.07 0.40 -0.75 4.58 4.25 1dm0H1 CYS 4 HB2 -0.04 0.34 0.33 -0.04 2.97 3.55 1dm0H1 CYS 4 HB3 -0.08 0.15 0.03 -0.04 2.97 3.04 1dm0H1 VAL 5 H -0.09 0.40 0.30 -0.55 8.24 8.29 1dm0H1 VAL 5 HA -0.07 0.09 0.39 -0.75 4.13 3.78 1dm0H1 VAL 5 HB -0.09 0.21 0.02 -0.04 2.12 2.21 1dm0H1 VAL 5 HG13 -0.18 -0.00 -0.06 -0.04 0.97 0.69 1dm0H1 VAL 5 HG23 -0.09 0.02 0.01 -0.04 0.95 0.85 1dm0H1 THR 6 H -0.06 0.27 0.13 -0.55 8.28 8.07 1dm0H1 THR 6 HA -0.09 0.30 0.86 -0.75 4.39 4.71 1dm0H1 THR 6 HB -0.05 -0.01 0.08 -0.04 4.32 4.30 1dm0H1 THR 6 HG23 -0.05 0.00 -0.24 -0.04 1.22 0.89 1dm0H1 GLY 7 H -0.07 0.59 0.23 -0.55 8.43 8.63 1dm0H1 GLY 7 HA2 -0.03 0.00 0.30 -0.51 4.01 3.77 1dm0H1 GLY 7 HA3 -0.05 0.12 0.71 -0.51 4.01 4.28 1dm0H1 LYS 8 H -0.02 0.09 0.19 -0.55 8.42 8.12 1dm0H1 LYS 8 HA -0.00 0.39 0.56 -0.75 4.32 4.52 1dm0H1 LYS 8 HB2 -0.02 -0.11 0.09 -0.04 1.87 1.79 1dm0H1 LYS 8 HB3 -0.00 0.13 -0.06 -0.04 1.79 1.82 1dm0H1 LYS 8 HG2 -0.00 -0.09 0.08 -0.04 1.46 1.41 1dm0H1 LYS 8 HG3 0.01 0.08 0.06 -0.04 1.46 1.57 1dm0H1 LYS 8 HD2 0.01 0.50 -0.01 -0.04 1.69 2.15 1dm0H1 LYS 8 HD3 -0.01 -0.32 0.06 -0.04 1.68 1.37 1dm0H1 LYS 8 HE2 0.00 -0.13 0.03 -0.04 2.99 2.85 1dm0H1 LYS 8 HE3 0.01 0.26 0.09 -0.04 2.99 3.31 1dm0H1 VAL 9 H 0.01 0.23 0.10 -0.55 8.24 8.04 1dm0H1 VAL 9 HA -0.05 0.02 0.49 -0.75 4.13 3.83 1dm0H1 VAL 9 HB 0.05 0.04 0.06 -0.04 2.12 2.23 1dm0H1 VAL 9 HG13 0.03 -0.03 -0.32 -0.04 0.97 0.60 1dm0H1 VAL 9 HG23 0.06 -0.00 -0.13 -0.04 0.95 0.83 1dm0H1 GLU 10 H -0.13 0.85 0.39 -0.55 8.60 9.17 1dm0H1 GLU 10 HA -0.02 0.07 0.48 -0.75 4.29 4.07 1dm0H1 GLU 10 HB2 -0.15 0.08 0.16 -0.04 2.09 2.14 1dm0H1 GLU 10 HB3 -0.30 -0.09 0.07 -0.04 1.99 1.64 1dm0H1 GLU 10 HG2 0.00 -0.03 -0.03 -0.04 2.34 2.24 1dm0H1 GLU 10 HG3 -0.02 -0.02 0.05 -0.04 2.34 2.30 1dm0H1 TYR 11 H -0.21 0.18 0.13 -0.55 8.29 7.84 1dm0H1 TYR 11 HA -0.01 0.11 0.33 -0.75 4.56 4.25 1dm0H1 TYR 11 HB2 -0.03 0.04 0.09 -0.04 3.06 3.12 1dm0H1 TYR 11 HB3 -0.01 0.16 0.01 -0.04 2.98 3.09 1dm0H1 TYR 11 HD2 -0.04 0.06 -0.52 -0.04 7.15 6.60 1dm0H1 TYR 11 HE2 -0.04 -0.01 -0.20 -0.04 6.85 6.57 1dm0H1 THR 12 H 0.12 0.21 0.15 -0.55 8.28 8.21 1dm0H1 THR 12 HA -0.05 0.24 1.05 -0.75 4.39 4.88 1dm0H1 THR 12 HB -0.53 -0.03 -0.02 -0.04 4.32 3.71 1dm0H1 THR 12 HG23 0.22 -0.02 -0.21 -0.04 1.22 1.17 1dm0H1 LYS 13 H -0.59 0.59 0.28 -0.55 8.42 8.15 1dm0H1 LYS 13 HA -0.14 0.14 0.81 -0.75 4.32 4.37 1dm0H1 LYS 13 HB2 -0.07 0.04 -0.32 -0.04 1.87 1.48 1dm0H1 LYS 13 HB3 -0.09 -0.09 0.04 -0.04 1.79 1.61 1dm0H1 LYS 13 HG2 -0.06 0.12 -0.17 -0.04 1.46 1.31 1dm0H1 LYS 13 HG3 -0.12 0.02 -0.01 -0.04 1.46 1.31 1dm0H1 LYS 13 HD2 -0.08 0.01 -0.10 -0.04 1.69 1.48 1dm0H1 LYS 13 HD3 -0.05 -0.06 -0.14 -0.04 1.68 1.40 1dm0H1 LYS 13 HE2 -0.05 -0.03 -0.07 -0.04 2.99 2.80 1dm0H1 LYS 13 HE3 -0.05 -0.08 -0.20 -0.04 2.99 2.63 1dm0H1 TYR 14 H 0.07 0.17 0.13 -0.55 8.29 8.10 1dm0H1 TYR 14 HA 0.06 0.16 0.79 -0.75 4.56 4.81 1dm0H1 TYR 14 HB2 0.25 -0.03 0.03 -0.04 3.06 3.27 1dm0H1 TYR 14 HB3 0.05 -0.00 0.11 -0.04 2.98 3.10 1dm0H1 TYR 14 HD2 0.12 -0.05 -0.21 -0.04 7.15 6.97 1dm0H1 TYR 14 HE2 -0.07 -0.00 -0.08 -0.04 6.85 6.65 1dm0H1 ASN 15 H -0.35 0.61 0.29 -0.55 8.53 8.54 1dm0H1 ASN 15 HA -0.02 0.25 1.07 -0.75 4.76 5.31 1dm0H1 ASN 15 HB2 -0.18 -0.11 -0.03 -0.04 2.88 2.51 1dm0H1 ASN 15 HB3 -0.10 -0.06 -0.05 -0.04 2.79 2.54 1dm0H1 ASN 15 HD21 -0.06 0.01 -0.29 -0.04 7.03 6.65 1dm0H1 ASN 15 HD22 -0.11 -0.11 -0.42 -0.04 7.74 7.06 1dm0H1 ASP 16 H -0.02 0.21 0.15 -0.55 8.40 8.19 1dm0H1 ASP 16 HA 0.04 0.08 0.23 -0.75 4.63 4.23 1dm0H1 ASP 16 HB2 -0.00 0.03 0.16 -0.04 2.71 2.86 1dm0H1 ASP 16 HB3 -0.02 -0.01 0.06 -0.04 2.70 2.69 1dm0H1 ASP 17 H -0.10 0.01 -0.42 -0.55 8.40 7.34 1dm0H1 ASP 17 HA -0.01 0.21 0.79 -0.75 4.63 4.87 1dm0H1 ASP 17 HB2 -0.02 0.04 0.17 -0.04 2.71 2.86 1dm0H1 ASP 17 HB3 -0.04 0.01 0.03 -0.04 2.70 2.67 1dm0H1 ASP 18 H -0.25 0.78 -0.05 -0.55 8.40 8.33 1dm0H1 ASP 18 HA -0.89 0.00 0.29 -0.75 4.63 3.29 1dm0H1 ASP 18 HB2 0.01 0.25 -0.30 -0.04 2.71 2.63 1dm0H1 ASP 18 HB3 -1.38 -0.07 0.21 -0.04 2.70 1.42 1dm0H1 THR 19 H -0.34 -0.06 -0.40 -0.55 8.28 6.94 1dm0H1 THR 19 HA -0.38 0.17 0.81 -0.75 4.39 4.24 1dm0H1 THR 19 HB 0.05 0.12 0.13 -0.04 4.32 4.57 1dm0H1 THR 19 HG23 -0.08 0.02 -0.13 -0.04 1.22 0.99 1dm0H1 PHE 20 H 0.09 0.50 0.29 -0.55 8.34 8.67 1dm0H1 PHE 20 HA -0.08 0.24 0.99 -0.75 4.62 5.02 1dm0H1 PHE 20 HB2 -0.15 -0.00 -0.17 -0.04 3.15 2.79 1dm0H1 PHE 20 HB3 -0.02 -0.07 -0.01 -0.04 3.06 2.92 1dm0H1 PHE 20 HD2 0.09 -0.02 -0.20 -0.04 7.28 7.12 1dm0H1 PHE 20 HE2 0.14 -0.02 -0.15 -0.04 7.38 7.31 1dm0H1 PHE 20 HZ 0.09 0.02 -0.11 -0.04 7.32 7.29 1dm0H1 THR 21 H -0.33 0.60 0.33 -0.55 8.28 8.33 1dm0H1 THR 21 HA 0.17 0.24 1.17 -0.75 4.39 5.21 1dm0H1 THR 21 HB -0.03 0.01 0.08 -0.04 4.32 4.34 1dm0H1 THR 21 HG23 0.10 0.01 -0.26 -0.04 1.22 1.03 1dm0H1 VAL 22 H 0.08 0.62 0.18 -0.55 8.24 8.58 1dm0H1 VAL 22 HA -0.05 0.24 0.95 -0.75 4.13 4.51 1dm0H1 VAL 22 HB 0.19 -0.04 -0.31 -0.04 2.12 1.91 1dm0H1 VAL 22 HG13 -0.05 -0.00 -0.20 -0.04 0.97 0.68 1dm0H1 VAL 22 HG23 0.01 0.00 -0.23 -0.04 0.95 0.68 1dm0H1 LYS 23 H -0.29 0.47 0.18 -0.55 8.42 8.24 1dm0H1 LYS 23 HA -0.24 0.25 1.10 -0.75 4.32 4.68 1dm0H1 LYS 23 HB2 -0.88 0.00 -0.04 -0.04 1.87 0.91 1dm0H1 LYS 23 HB3 -1.11 -0.10 0.20 -0.04 1.79 0.74 1dm0H1 LYS 23 HG2 -0.41 -0.04 -0.13 -0.04 1.46 0.83 1dm0H1 LYS 23 HG3 -0.26 0.16 -0.43 -0.04 1.46 0.89 1dm0H1 LYS 23 HD2 -0.17 -0.01 -0.25 -0.04 1.69 1.23 1dm0H1 LYS 23 HD3 -0.35 -0.05 -0.12 -0.04 1.68 1.12 1dm0H1 LYS 23 HE2 -0.05 0.01 -0.20 -0.04 2.99 2.71 1dm0H1 LYS 23 HE3 -0.04 -0.04 -0.11 -0.04 2.99 2.76 1dm0H1 VAL 24 H -0.18 0.34 0.07 -0.55 8.24 7.92 1dm0H1 VAL 24 HA -0.12 0.22 0.79 -0.75 4.13 4.27 1dm0H1 VAL 24 HB -0.18 -0.04 0.04 -0.04 2.12 1.91 1dm0H1 VAL 24 HG13 -0.11 0.00 -0.39 -0.04 0.97 0.42 1dm0H1 VAL 24 HG23 -0.15 0.01 -0.21 -0.04 0.95 0.56 1dm0H1 GLY 25 H -0.08 0.31 0.08 -0.55 8.43 8.19 1dm0H1 GLY 25 HA2 -0.06 0.05 0.34 -0.51 4.01 3.83 1dm0H1 GLY 25 HA3 -0.07 -0.03 0.34 -0.51 4.01 3.74 1dm0H1 ASP 26 H -0.07 0.06 0.37 -0.55 8.40 8.21 1dm0H1 ASP 26 HA -0.05 0.20 0.83 -0.75 4.63 4.85 1dm0H1 ASP 26 HB2 -0.02 -0.00 0.14 -0.04 2.71 2.78 1dm0H1 ASP 26 HB3 -0.03 -0.02 -0.08 -0.04 2.70 2.53 1dm0H1 LYS 27 H -0.08 0.30 0.26 -0.55 8.42 8.35 1dm0H1 LYS 27 HA -0.04 0.13 0.74 -0.75 4.32 4.40 1dm0H1 LYS 27 HB2 -0.11 -0.03 -0.03 -0.04 1.87 1.65 1dm0H1 LYS 27 HB3 -0.07 0.01 -0.16 -0.04 1.79 1.53 1dm0H1 LYS 27 HG2 -0.06 -0.18 -0.03 -0.04 1.46 1.15 1dm0H1 LYS 27 HG3 -0.08 0.09 -0.03 -0.04 1.46 1.39 1dm0H1 LYS 27 HD2 -0.03 0.16 -0.06 -0.04 1.69 1.72 1dm0H1 LYS 27 HD3 -0.02 -0.06 -0.22 -0.04 1.68 1.33 1dm0H1 LYS 27 HE2 -0.03 -0.12 -0.16 -0.04 2.99 2.64 1dm0H1 LYS 27 HE3 -0.01 0.04 -0.00 -0.04 2.99 2.98 1dm0H1 GLU 28 H -0.03 0.16 0.02 -0.55 8.60 8.21 1dm0H1 GLU 28 HA -0.10 0.24 0.94 -0.75 4.29 4.61 1dm0H1 GLU 28 HB2 -0.05 0.04 -0.05 -0.04 2.09 1.99 1dm0H1 GLU 28 HB3 0.01 -0.07 0.17 -0.04 1.99 2.06 1dm0H1 GLU 28 HG2 0.06 -0.07 -0.00 -0.04 2.34 2.29 1dm0H1 GLU 28 HG3 0.04 0.10 -0.14 -0.04 2.34 2.30 1dm0H1 LEU 29 H -0.08 0.22 0.05 -0.55 8.37 8.00 1dm0H1 LEU 29 HA 0.08 0.17 0.80 -0.75 4.35 4.65 1dm0H1 LEU 29 HB2 -0.24 -0.08 -0.10 -0.04 1.64 1.18 1dm0H1 LEU 29 HB3 0.01 0.10 -0.08 -0.04 1.64 1.63 1dm0H1 LEU 29 HG -0.13 -0.20 -0.30 -0.04 1.64 0.98 1dm0H1 LEU 29 HD13 -0.27 -0.00 -0.23 -0.04 0.93 0.39 1dm0H1 LEU 29 HD23 -0.12 -0.02 -0.10 -0.04 0.89 0.61 1dm0H1 PHE 30 H 0.03 0.50 0.32 -0.55 8.34 8.64 1dm0H1 PHE 30 HA 0.23 0.11 0.79 -0.75 4.62 5.00 1dm0H1 PHE 30 HB2 0.03 0.10 0.06 -0.04 3.15 3.30 1dm0H1 PHE 30 HB3 0.04 0.00 -0.24 -0.04 3.06 2.83 1dm0H1 PHE 30 HD2 0.00 0.10 -0.28 -0.04 7.28 7.06 1dm0H1 PHE 30 HE2 0.00 0.09 -0.17 -0.04 7.38 7.26 1dm0H1 PHE 30 HZ 0.01 -0.02 -0.04 -0.04 7.32 7.23 1dm0H1 THR 31 H 0.10 0.59 0.40 -0.55 8.28 8.82 1dm0H1 THR 31 HA -0.66 0.11 1.14 -0.75 4.39 4.22 1dm0H1 THR 31 HB -1.65 0.15 0.06 -0.04 4.32 2.84 1dm0H1 THR 31 HG23 -0.17 -0.01 -0.10 -0.04 1.22 0.90 1dm0H1 ASN 32 H -0.17 0.18 0.23 -0.55 8.53 8.22 1dm0H1 ASN 32 HA -0.01 0.19 0.96 -0.75 4.76 5.15 1dm0H1 ASN 32 HB2 0.13 0.05 0.15 -0.04 2.88 3.18 1dm0H1 ASN 32 HB3 0.17 0.03 -0.04 -0.04 2.79 2.91 1dm0H1 ASN 32 HD21 0.05 0.01 -0.06 -0.04 7.03 6.99 1dm0H1 ASN 32 HD22 0.14 0.01 -0.06 -0.04 7.74 7.79 1dm0H1 ARG 33 H -0.09 0.10 0.11 -0.55 8.46 8.02 1dm0H1 ARG 33 HA 0.21 0.17 0.81 -0.75 4.34 4.77 1dm0H1 ARG 33 HB2 -0.02 -0.08 0.23 -0.04 1.90 1.99 1dm0H1 ARG 33 HB3 0.05 0.04 0.13 -0.04 1.80 1.98 1dm0H1 ARG 33 HG2 -0.08 -0.17 0.19 -0.04 1.67 1.57 1dm0H1 ARG 33 HG3 -0.07 0.13 0.15 -0.04 1.67 1.84 1dm0H1 ARG 33 HD2 0.04 0.01 0.06 -0.04 3.22 3.29 1dm0H1 ARG 33 HD3 0.01 0.00 -0.03 -0.04 3.22 3.17 1dm0H1 TRP 34 H 0.80 0.30 0.20 -0.55 7.97 8.73 1dm0H1 TRP 34 HA -0.05 0.09 0.30 -0.75 4.62 4.20 1dm0H1 TRP 34 HB2 -0.02 -0.01 0.10 -0.04 3.23 3.26 1dm0H1 TRP 34 HB3 -0.01 0.02 0.11 -0.04 3.23 3.32 1dm0H1 TRP 34 HD1 -0.02 -0.08 0.31 -0.04 7.22 7.39 1dm0H1 TRP 34 HE1 -0.00 0.03 0.10 -0.04 10.20 10.29 1dm0H1 TRP 34 HE3 0.05 -0.06 0.05 -0.04 7.59 7.59 1dm0H1 TRP 34 HZ2 0.00 0.03 0.05 -0.04 7.44 7.48 1dm0H1 TRP 34 HZ3 0.10 -0.03 0.03 -0.04 7.13 7.19 1dm0H1 TRP 34 HH2 0.04 -0.01 0.02 -0.04 7.19 7.20 1dm0H1 ASN 35 H 0.13 0.02 -0.58 -0.55 8.53 7.56 1dm0H1 ASN 35 HA 0.05 0.10 0.42 -0.75 4.76 4.58 1dm0H1 ASN 35 HB2 0.04 -0.03 -0.00 -0.04 2.88 2.84 1dm0H1 ASN 35 HB3 0.03 0.04 -0.14 -0.04 2.79 2.68 1dm0H1 ASN 35 HD21 0.03 0.05 0.01 -0.04 7.03 7.08 1dm0H1 ASN 35 HD22 0.05 -0.04 0.01 -0.04 7.74 7.73 1dm0H1 LEU 36 H -0.01 0.40 -0.06 -0.55 8.37 8.16 1dm0H1 LEU 36 HA 0.04 0.06 0.54 -0.75 4.35 4.24 1dm0H1 LEU 36 HB2 -0.05 0.10 0.09 -0.04 1.64 1.74 1dm0H1 LEU 36 HB3 0.10 -0.04 0.00 -0.04 1.64 1.65 1dm0H1 LEU 36 HG 0.03 -0.04 0.03 -0.04 1.64 1.61 1dm0H1 LEU 36 HD13 -0.12 0.03 -0.03 -0.04 0.93 0.78 1dm0H1 LEU 36 HD23 0.23 0.01 -0.03 -0.04 0.89 1.05 1dm0H1 GLN 37 H -0.19 0.26 -0.37 -0.55 8.47 7.63 1dm0H1 GLN 37 HA -0.93 -0.02 0.16 -0.75 4.36 2.82 1dm0H1 GLN 37 HB2 -0.20 0.03 0.06 -0.04 2.15 1.99 1dm0H1 GLN 37 HB3 -0.58 -0.01 -0.07 -0.04 2.02 1.32 1dm0H1 GLN 37 HG2 -0.51 -0.09 -0.06 -0.04 2.40 1.70 1dm0H1 GLN 37 HG3 -0.17 0.24 0.11 -0.04 2.39 2.53 1dm0H1 GLN 37 HE21 -0.55 0.11 -0.08 -0.04 6.97 6.41 1dm0H1 GLN 37 HE22 -0.52 -0.07 -0.11 -0.04 7.69 6.95 1dm0H1 SER 38 H -0.11 0.22 -0.10 -0.55 8.46 7.93 1dm0H1 SER 38 HA -0.07 0.08 0.46 -0.75 4.49 4.21 1dm0H1 SER 38 HB2 -0.05 0.02 -0.07 -0.04 3.95 3.81 1dm0H1 SER 38 HB3 -0.04 0.02 0.06 -0.04 3.93 3.93 1dm0H1 LEU 39 H -0.08 0.19 -0.26 -0.55 8.37 7.67 1dm0H1 LEU 39 HA -0.21 0.04 0.37 -0.75 4.35 3.80 1dm0H1 LEU 39 HB2 -0.00 0.07 0.19 -0.04 1.64 1.85 1dm0H1 LEU 39 HB3 -0.52 -0.02 -0.00 -0.04 1.64 1.05 1dm0H1 LEU 39 HG -0.08 0.16 0.12 -0.04 1.64 1.80 1dm0H1 LEU 39 HD13 -0.03 -0.02 -0.03 -0.04 0.93 0.82 1dm0H1 LEU 39 HD23 -0.20 -0.02 -0.02 -0.04 0.89 0.61 1dm0H1 LEU 40 H 0.09 0.67 -0.00 -0.55 8.37 8.58 1dm0H1 LEU 40 HA 0.31 -0.01 0.25 -0.75 4.35 4.14 1dm0H1 LEU 40 HB2 0.33 0.07 -0.06 -0.04 1.64 1.95 1dm0H1 LEU 40 HB3 0.33 -0.02 -0.12 -0.04 1.64 1.79 1dm0H1 LEU 40 HG 0.36 -0.02 -0.03 -0.04 1.64 1.91 1dm0H1 LEU 40 HD13 0.40 -0.00 -0.22 -0.04 0.93 1.06 1dm0H1 LEU 40 HD23 0.28 -0.01 -0.16 -0.04 0.89 0.97 1dm0H1 LEU 41 H 0.09 0.51 -0.26 -0.55 8.37 8.16 1dm0H1 LEU 41 HA 0.18 0.02 0.42 -0.75 4.35 4.21 1dm0H1 LEU 41 HB2 0.25 -0.01 0.06 -0.04 1.64 1.90 1dm0H1 LEU 41 HB3 0.07 0.11 0.06 -0.04 1.64 1.84 1dm0H1 LEU 41 HG 0.09 -0.01 0.02 -0.04 1.64 1.71 1dm0H1 LEU 41 HD13 0.17 -0.01 -0.01 -0.04 0.93 1.04 1dm0H1 LEU 41 HD23 0.07 -0.00 -0.04 -0.04 0.89 0.88 1dm0H1 SER 42 H 0.02 0.49 -0.39 -0.55 8.46 8.04 1dm0H1 SER 42 HA 0.02 0.06 0.54 -0.75 4.49 4.35 1dm0H1 SER 42 HB2 -0.08 0.14 0.22 -0.04 3.95 4.19 1dm0H1 SER 42 HB3 -0.04 -0.08 0.05 -0.04 3.93 3.82 1dm0H1 ALA 43 H 0.07 0.45 -0.01 -0.55 8.40 8.36 1dm0H1 ALA 43 HA 0.08 -0.00 0.49 -0.75 4.34 4.15 1dm0H1 ALA 43 HB3 0.25 0.02 -0.02 -0.04 1.41 1.62 1dm0H1 GLN 44 H 0.10 0.44 -0.30 -0.55 8.47 8.17 1dm0H1 GLN 44 HA 0.07 0.07 0.61 -0.75 4.36 4.36 1dm0H1 GLN 44 HB2 0.12 -0.01 0.01 -0.04 2.15 2.23 1dm0H1 GLN 44 HB3 0.11 0.09 0.07 -0.04 2.02 2.25 1dm0H1 GLN 44 HG2 0.06 0.05 0.00 -0.04 2.40 2.48 1dm0H1 GLN 44 HG3 0.07 0.08 -0.09 -0.04 2.39 2.41 1dm0H1 GLN 44 HE21 0.09 -0.10 0.00 -0.04 6.97 6.92 1dm0H1 GLN 44 HE22 0.07 0.10 -0.06 -0.04 7.69 7.76 1dm0H1 ILE 45 H 0.05 0.17 -0.41 -0.55 8.25 7.51 1dm0H1 ILE 45 HA 0.04 0.15 0.64 -0.75 4.18 4.26 1dm0H1 ILE 45 HB 0.03 0.03 0.14 -0.04 1.89 2.05 1dm0H1 ILE 45 HG12 0.04 -0.05 -0.00 -0.04 1.49 1.44 1dm0H1 ILE 45 HG13 0.05 0.44 0.12 -0.04 1.21 1.78 1dm0H1 ILE 45 HG23 0.02 -0.02 -0.12 -0.04 0.93 0.77 1dm0H1 ILE 45 HD13 0.03 -0.04 -0.02 -0.04 0.88 0.81 1dm0H1 THR 46 H 0.04 0.25 -0.05 -0.55 8.28 7.96 1dm0H1 THR 46 HA 0.02 0.17 0.79 -0.75 4.39 4.61 1dm0H1 THR 46 HB 0.02 -0.05 0.08 -0.04 4.32 4.34 1dm0H1 THR 46 HG23 0.01 -0.01 0.02 -0.04 1.22 1.20 1dm0H1 GLY 47 H 0.04 0.20 -0.21 -0.55 8.43 7.92 1dm0H1 GLY 47 HA2 0.03 0.05 0.21 -0.51 4.01 3.79 1dm0H1 GLY 47 HA3 0.02 0.15 0.63 -0.51 4.01 4.30 1dm0H1 MET 48 H 0.05 0.00 0.03 -0.55 8.47 8.01 1dm0H1 MET 48 HA 0.04 0.06 0.27 -0.75 4.52 4.14 1dm0H1 MET 48 HB2 0.13 -0.10 0.02 -0.04 2.15 2.16 1dm0H1 MET 48 HB3 0.11 0.06 -0.02 -0.04 2.03 2.14 1dm0H1 MET 48 HG2 0.07 0.11 -0.02 -0.04 2.63 2.74 1dm0H1 MET 48 HG3 0.06 -0.05 0.01 -0.04 2.56 2.53 1dm0H1 MET 48 HE3 0.06 0.00 -0.11 -0.04 2.10 2.01 1dm0H1 THR 49 H 0.03 0.32 0.16 -0.55 8.28 8.25 1dm0H1 THR 49 HA -0.01 0.12 0.50 -0.75 4.39 4.25 1dm0H1 THR 49 HB 0.00 -0.04 0.17 -0.04 4.32 4.41 1dm0H1 THR 49 HG23 -0.03 -0.03 -0.24 -0.04 1.22 0.88 1dm0H1 VAL 50 H -0.04 0.53 0.08 -0.55 8.24 8.25 1dm0H1 VAL 50 HA -0.13 0.36 1.16 -0.75 4.13 4.76 1dm0H1 VAL 50 HB -0.36 0.02 -0.09 -0.04 2.12 1.66 1dm0H1 VAL 50 HG13 0.05 0.01 -0.27 -0.04 0.97 0.72 1dm0H1 VAL 50 HG23 -0.13 0.01 -0.28 -0.04 0.95 0.51 1dm0H1 THR 51 H -0.17 0.48 0.33 -0.55 8.28 8.37 1dm0H1 THR 51 HA -0.11 0.22 1.11 -0.75 4.39 4.86 1dm0H1 THR 51 HB -0.09 -0.05 0.17 -0.04 4.32 4.31 1dm0H1 THR 51 HG23 -0.07 -0.00 -0.20 -0.04 1.22 0.91 1dm0H1 ILE 52 H -0.14 0.79 0.34 -0.55 8.25 8.68 1dm0H1 ILE 52 HA -0.15 0.17 0.98 -0.75 4.18 4.43 1dm0H1 ILE 52 HB -0.29 -0.01 0.07 -0.04 1.89 1.63 1dm0H1 ILE 52 HG12 -0.50 0.03 -0.15 -0.04 1.49 0.82 1dm0H1 ILE 52 HG13 -0.29 -0.04 -0.36 -0.04 1.21 0.48 1dm0H1 ILE 52 HG23 -0.49 0.01 -0.30 -0.04 0.93 0.11 1dm0H1 ILE 52 HD13 -0.63 -0.01 -0.19 -0.04 0.88 0.01 1dm0H1 LYS 53 H -0.03 0.35 0.07 -0.55 8.42 8.25 1dm0H1 LYS 53 HA -0.04 0.07 0.54 -0.75 4.32 4.12 1dm0H1 LYS 53 HB2 -0.01 -0.12 -0.03 -0.04 1.87 1.67 1dm0H1 LYS 53 HB3 -0.01 0.19 -0.47 -0.04 1.79 1.45 1dm0H1 LYS 53 HG2 -0.03 -0.03 -0.33 -0.04 1.46 1.02 1dm0H1 LYS 53 HG3 -0.04 -0.13 -0.31 -0.04 1.46 0.93 1dm0H1 LYS 53 HD2 -0.02 -0.10 -0.17 -0.04 1.69 1.35 1dm0H1 LYS 53 HD3 -0.01 0.05 -0.13 -0.04 1.68 1.55 1dm0H1 LYS 53 HE2 -0.02 -0.08 -0.10 -0.04 2.99 2.75 1dm0H1 LYS 53 HE3 -0.02 -0.10 -0.08 -0.04 2.99 2.76 1dm0H1 THR 54 H -0.03 0.64 0.12 -0.55 8.28 8.46 1dm0H1 THR 54 HA 0.00 -0.02 0.50 -0.75 4.39 4.12 1dm0H1 THR 54 HB 0.04 0.07 -0.17 -0.04 4.32 4.22 1dm0H1 THR 54 HG23 -0.07 0.01 -0.44 -0.04 1.22 0.69 1dm0H1 ASN 55 H -0.00 0.07 0.18 -0.55 8.53 8.23 1dm0H1 ASN 55 HA 0.01 0.22 0.77 -0.75 4.76 5.01 1dm0H1 ASN 55 HB2 0.02 -0.06 0.21 -0.04 2.88 3.01 1dm0H1 ASN 55 HB3 0.03 0.03 0.10 -0.04 2.79 2.91 1dm0H1 ASN 55 HD21 0.01 0.01 0.03 -0.04 7.03 7.04 1dm0H1 ASN 55 HD22 0.01 0.03 0.09 -0.04 7.74 7.83 1dm0H1 ALA 56 H -0.01 0.07 0.10 -0.55 8.40 8.02 1dm0H1 ALA 56 HA 0.11 0.10 0.32 -0.75 4.34 4.11 1dm0H1 ALA 56 HB3 -0.12 0.07 0.28 -0.04 1.41 1.60 1dm0H1 CYS 57 H 0.01 1.15 -0.36 -0.55 8.50 8.75 1dm0H1 CYS 57 HA -0.10 -0.00 0.13 -0.75 4.58 3.85 1dm0H1 CYS 57 HB2 -0.03 0.21 0.06 -0.04 2.97 3.18 1dm0H1 CYS 57 HB3 0.01 -0.01 0.23 -0.04 2.97 3.16 1dm0H1 HIS 58 H -0.48 1.11 0.44 -0.55 8.41 8.94 1dm0H1 HIS 58 HA -0.00 0.14 0.86 -0.75 4.63 4.87 1dm0H1 HIS 58 HB2 0.01 -0.02 0.06 -0.04 3.26 3.27 1dm0H1 HIS 58 HB3 0.01 0.03 -0.21 -0.04 3.20 2.99 1dm0H1 HIS 58 HD2 0.02 -0.03 -0.26 -0.04 6.97 6.65 1dm0H1 HIS 58 HE1 0.07 0.01 -0.17 -0.04 7.75 7.61 1dm0H1 ASN 59 H 0.12 0.13 0.16 -0.55 8.53 8.39 1dm0H1 ASN 59 HA 0.03 -0.01 0.49 -0.75 4.76 4.52 1dm0H1 ASN 59 HB2 0.08 -0.01 0.21 -0.04 2.88 3.11 1dm0H1 ASN 59 HB3 0.06 0.06 0.13 -0.04 2.79 3.00 1dm0H1 ASN 59 HD21 0.01 0.14 0.11 -0.04 7.03 7.25 1dm0H1 ASN 59 HD22 0.03 -0.03 0.10 -0.04 7.74 7.80 1dm0H1 GLY 60 H 0.08 0.60 0.43 -0.55 8.43 9.00 1dm0H1 GLY 60 HA2 0.16 -0.01 0.36 -0.51 4.01 4.00 1dm0H1 GLY 60 HA3 0.15 0.05 0.54 -0.51 4.01 4.24 1dm0H1 GLY 61 H -0.14 0.50 0.08 -0.55 8.43 8.33 1dm0H1 GLY 61 HA2 -0.25 -0.08 0.54 -0.51 4.01 3.71 1dm0H1 GLY 61 HA3 -0.41 0.45 0.56 -0.51 4.01 4.09 1dm0H1 GLY 62 H -0.08 0.00 0.28 -0.55 8.43 8.08 1dm0H1 GLY 62 HA2 -1.29 0.31 0.93 -0.51 4.01 3.44 1dm0H1 GLY 62 HA3 -0.67 -0.06 0.41 -0.51 4.01 3.18 1dm0H1 PHE 63 H -0.52 0.35 0.43 -0.55 8.34 8.05 1dm0H1 PHE 63 HA -0.15 0.07 0.53 -0.75 4.62 4.32 1dm0H1 PHE 63 HB2 -0.11 0.07 0.01 -0.04 3.15 3.09 1dm0H1 PHE 63 HB3 -0.16 0.09 -0.30 -0.04 3.06 2.65 1dm0H1 PHE 63 HD2 -0.15 0.11 -0.33 -0.04 7.28 6.86 1dm0H1 PHE 63 HE2 -0.02 -0.01 -0.34 -0.04 7.38 6.96 1dm0H1 PHE 63 HZ 0.06 -0.03 -0.24 -0.04 7.32 7.07 1dm0H1 SER 64 H 0.07 0.20 0.23 -0.55 8.46 8.42 1dm0H1 SER 64 HA -0.22 0.19 1.25 -0.75 4.49 4.95 1dm0H1 SER 64 HB2 -0.05 -0.03 -0.05 -0.04 3.95 3.77 1dm0H1 SER 64 HB3 -0.02 0.06 -0.11 -0.04 3.93 3.81 1dm0H1 GLU 65 H 0.05 0.14 0.25 -0.55 8.60 8.49 1dm0H1 GLU 65 HA 0.03 0.12 0.81 -0.75 4.29 4.50 1dm0H1 GLU 65 HB2 0.02 0.02 0.08 -0.04 2.09 2.17 1dm0H1 GLU 65 HB3 0.01 0.04 0.05 -0.04 1.99 2.04 1dm0H1 GLU 65 HG2 0.01 0.00 0.01 -0.04 2.34 2.32 1dm0H1 GLU 65 HG3 0.01 -0.09 0.10 -0.04 2.34 2.33 1dm0H1 VAL 66 H 0.01 0.28 0.17 -0.55 8.24 8.14 1dm0H1 VAL 66 HA -0.09 0.23 0.88 -0.75 4.13 4.40 1dm0H1 VAL 66 HB 0.04 -0.03 -0.08 -0.04 2.12 2.01 1dm0H1 VAL 66 HG13 -0.65 -0.02 -0.33 -0.04 0.97 -0.07 1dm0H1 VAL 66 HG23 0.30 -0.00 -0.34 -0.04 0.95 0.87 1dm0H1 ILE 67 H -0.23 0.74 0.34 -0.55 8.25 8.55 1dm0H1 ILE 67 HA -0.15 0.28 1.32 -0.75 4.18 4.88 1dm0H1 ILE 67 HB -0.10 -0.05 0.19 -0.04 1.89 1.89 1dm0H1 ILE 67 HG12 -0.03 0.03 -0.02 -0.04 1.49 1.44 1dm0H1 ILE 67 HG13 -0.06 0.00 -0.39 -0.04 1.21 0.72 1dm0H1 ILE 67 HG23 -0.04 -0.01 -0.28 -0.04 0.93 0.57 1dm0H1 ILE 67 HD13 -0.04 0.01 -0.08 -0.04 0.88 0.73 1dm0H1 PHE 68 H 0.03 0.21 0.13 -0.55 8.34 8.16 1dm0H1 PHE 68 HA 0.01 0.14 0.73 -0.75 4.62 4.74 1dm0H1 PHE 68 HB2 0.01 0.00 0.12 -0.04 3.15 3.25 1dm0H1 PHE 68 HB3 0.01 0.04 -0.05 -0.04 3.06 3.02 1dm0H1 PHE 68 HD2 0.02 0.03 -0.08 -0.04 7.28 7.21 1dm0H1 PHE 68 HE2 0.04 0.01 -0.17 -0.04 7.38 7.22 1dm0H1 PHE 68 HZ 0.07 -0.04 -0.16 -0.04 7.32 7.15 1dm0H1 ARG 69 H 0.04 0.53 0.18 -0.55 8.46 8.67 1dm0H1 ARG 69 HA 0.05 0.26 0.79 -0.75 4.34 4.69 1dm0H1 ARG 69 HB2 0.01 0.02 0.14 -0.04 1.90 2.03 1dm0H1 ARG 69 HB3 0.01 0.01 0.04 -0.04 1.80 1.82 1dm0H1 ARG 69 HG2 -0.00 -0.06 -0.36 -0.04 1.67 1.20 1dm0H1 ARG 69 HG3 -0.03 0.17 -0.05 -0.04 1.67 1.72 1dm0H1 ARG 69 HD2 -0.01 0.00 -0.05 -0.04 3.22 3.13 1dm0H1 ARG 69 HD3 -0.01 0.01 -0.07 -0.04 3.22 3.11