============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 7 rings ring int. center anis. iso. HIS 4 0.900 -0.294 10.859 -7.273 -99.200 -91.000 TYR 24 0.840 5.175 1.587 3.785 -99.200 -91.000 TRP 28 1.040 -2.737 -7.456 -3.005 -99.200 -91.000 TRP6 28 1.020 -2.763 -9.770 -3.325 -99.200 -91.000 PHE 32 1.000 -6.148 -14.356 9.618 -99.200 -91.000 TYR 54 0.840 3.236 -10.624 7.141 -99.200 -91.000 HIS 68 0.900 -7.165 -2.820 -2.172 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1ikcA13 ILE 1 HA 0.02 0.04 0.22 -0.75 4.18 3.71 1ikcA13 ILE 1 HB 0.03 -0.08 0.11 -0.04 1.89 1.91 1ikcA13 ILE 1 HG12 0.08 0.04 0.03 -0.04 1.49 1.59 1ikcA13 ILE 1 HG13 0.03 0.01 0.05 -0.04 1.21 1.26 1ikcA13 ILE 1 HG23 0.11 -0.02 -0.12 -0.04 0.93 0.86 1ikcA13 ILE 1 HD13 0.04 -0.02 0.01 -0.04 0.88 0.86 1ikcA13 VAL 2 H -0.19 0.28 -0.04 -0.55 8.24 7.73 1ikcA13 VAL 2 HA -0.09 -0.06 0.49 -0.75 4.13 3.71 1ikcA13 VAL 2 HB -0.08 0.14 -0.04 -0.04 2.12 2.10 1ikcA13 VAL 2 HG13 -0.05 -0.15 -0.33 -0.04 0.97 0.40 1ikcA13 VAL 2 HG23 -0.03 0.20 -0.32 -0.04 0.95 0.75 1ikcA13 CYS 3 H -0.12 0.18 -0.12 -0.55 8.50 7.89 1ikcA13 CYS 3 HA -0.10 -0.21 0.15 -0.75 4.58 3.67 1ikcA13 CYS 3 HB2 -0.01 -0.16 -0.15 -0.04 2.97 2.60 1ikcA13 CYS 3 HB3 -0.04 -0.02 -0.15 -0.04 2.97 2.72 1ikcA13 HIS 4 H 0.03 -0.11 0.10 -0.55 8.41 7.88 1ikcA13 HIS 4 HA 0.02 0.48 1.03 -0.75 4.63 5.41 1ikcA13 HIS 4 HB2 0.02 -0.09 0.21 -0.04 3.26 3.36 1ikcA13 HIS 4 HB3 0.02 -0.04 0.19 -0.04 3.20 3.33 1ikcA13 HIS 4 HD2 0.02 -0.02 0.15 -0.04 6.97 7.07 1ikcA13 HIS 4 HE1 0.01 -0.08 -0.06 -0.04 7.75 7.58 1ikcA13 THR 5 H 0.06 0.26 -0.19 -0.55 8.28 7.85 1ikcA13 THR 5 HA 0.08 0.23 0.85 -0.75 4.39 4.79 1ikcA13 THR 5 HB 0.07 -0.03 0.06 -0.04 4.32 4.37 1ikcA13 THR 5 HG23 0.10 -0.02 -0.14 -0.04 1.22 1.12 1ikcA13 THR 6 H 0.07 0.33 0.13 -0.55 8.28 8.26 1ikcA13 THR 6 HA 0.04 0.24 0.11 -0.75 4.39 4.03 1ikcA13 THR 6 HB 0.06 0.06 0.18 -0.04 4.32 4.57 1ikcA13 THR 6 HG23 0.00 0.09 0.03 -0.04 1.22 1.31 1ikcA13 ALA 7 H 0.05 -0.05 -0.08 -0.55 8.40 7.78 1ikcA13 ALA 7 HA 0.08 0.21 0.54 -0.75 4.34 4.42 1ikcA13 ALA 7 HB3 0.03 -0.00 0.31 -0.04 1.41 1.71 1ikcA13 THR 8 H 0.05 0.19 0.06 -0.55 8.28 8.03 1ikcA13 THR 8 HA 0.02 -0.02 0.40 -0.75 4.39 4.03 1ikcA13 THR 8 HB 0.01 0.43 0.69 -0.04 4.32 5.40 1ikcA13 THR 8 HG23 0.00 -0.03 0.11 -0.04 1.22 1.26 1ikcA13 SER 9 H 0.01 0.05 0.10 -0.55 8.46 8.07 1ikcA13 SER 9 HA -0.01 0.01 0.28 -0.75 4.49 4.02 1ikcA13 SER 9 HB2 0.01 0.42 0.34 -0.04 3.95 4.67 1ikcA13 SER 9 HB3 0.00 0.03 0.23 -0.04 3.93 4.16 1ikcA13 PRO 10 HA 0.03 0.04 0.61 -0.51 4.44 4.60 1ikcA13 PRO 10 HB2 0.03 0.14 0.01 -0.04 2.28 2.42 1ikcA13 PRO 10 HB3 0.03 -0.08 0.13 -0.04 2.02 2.06 1ikcA13 PRO 10 HG2 0.02 0.10 0.11 -0.04 2.03 2.21 1ikcA13 PRO 10 HG3 0.01 0.03 0.10 -0.04 2.03 2.13 1ikcA13 PRO 10 HD2 0.01 0.09 0.26 -0.04 3.68 4.00 1ikcA13 PRO 10 HD3 0.00 0.06 0.15 -0.04 3.65 3.82 1ikcA13 ILE 11 H 0.02 0.02 -0.15 -0.55 8.25 7.59 1ikcA13 ILE 11 HA 0.02 0.01 0.19 -0.75 4.18 3.65 1ikcA13 ILE 11 HB 0.04 0.62 -0.20 -0.04 1.89 2.31 1ikcA13 ILE 11 HG12 0.03 0.11 -0.64 -0.04 1.49 0.94 1ikcA13 ILE 11 HG13 0.02 0.01 -0.19 -0.04 1.21 1.01 1ikcA13 ILE 11 HG23 0.04 -0.14 -0.05 -0.04 0.93 0.74 1ikcA13 ILE 11 HD13 0.02 -0.16 -1.34 -0.04 0.88 -0.64 1ikcA13 SER 12 H 0.04 -0.04 0.08 -0.55 8.46 7.99 1ikcA13 SER 12 HA 0.04 0.15 0.41 -0.75 4.49 4.34 1ikcA13 SER 12 HB2 0.03 -0.08 -0.12 -0.04 3.95 3.74 1ikcA13 SER 12 HB3 0.03 -0.02 0.20 -0.04 3.93 4.10 1ikcA13 ALA 13 H 0.07 0.28 0.00 -0.55 8.40 8.21 1ikcA13 ALA 13 HA 0.17 -0.21 0.28 -0.75 4.34 3.83 1ikcA13 ALA 13 HB3 0.21 0.05 0.13 -0.04 1.41 1.76 1ikcA13 VAL 14 H 0.06 0.13 -0.43 -0.55 8.24 7.45 1ikcA13 VAL 14 HA 0.04 0.03 0.32 -0.75 4.13 3.76 1ikcA13 VAL 14 HB 0.02 -0.07 0.12 -0.04 2.12 2.15 1ikcA13 VAL 14 HG13 0.01 0.02 -0.04 -0.04 0.97 0.92 1ikcA13 VAL 14 HG23 0.02 -0.02 0.02 -0.04 0.95 0.94 1ikcA13 THR 15 H 0.00 -0.11 0.17 -0.55 8.28 7.80 1ikcA13 THR 15 HA -0.09 0.34 0.40 -0.75 4.39 4.28 1ikcA13 THR 15 HB -0.12 -0.32 0.20 -0.04 4.32 4.03 1ikcA13 THR 15 HG23 -0.22 0.10 -0.32 -0.04 1.22 0.74 1ikcA13 CYS 16 H -0.00 -0.12 0.13 -0.55 8.50 7.96 1ikcA13 CYS 16 HA -0.02 0.20 0.35 -0.75 4.58 4.36 1ikcA13 CYS 16 HB2 -0.02 0.02 -0.34 -0.04 2.97 2.58 1ikcA13 CYS 16 HB3 0.00 -0.27 -0.82 -0.04 2.97 1.84 1ikcA13 PRO 17 HA -0.02 0.08 0.44 -0.51 4.44 4.42 1ikcA13 PRO 17 HB2 -0.03 0.00 0.12 -0.04 2.28 2.32 1ikcA13 PRO 17 HB3 -0.04 0.02 0.04 -0.04 2.02 2.00 1ikcA13 PRO 17 HG2 -0.04 0.14 -0.09 -0.04 2.03 2.00 1ikcA13 PRO 17 HG3 -0.07 -0.23 -0.07 -0.04 2.03 1.62 1ikcA13 PRO 17 HD2 -0.06 -0.10 0.08 -0.04 3.68 3.56 1ikcA13 PRO 17 HD3 -0.07 0.24 -0.01 -0.04 3.65 3.77 1ikcA13 PRO 18 HA -0.01 0.18 0.53 -0.51 4.44 4.64 1ikcA13 PRO 18 HB2 -0.01 -0.05 0.19 -0.04 2.28 2.37 1ikcA13 PRO 18 HB3 -0.01 0.05 0.12 -0.04 2.02 2.14 1ikcA13 PRO 18 HG2 -0.01 -0.01 0.09 -0.04 2.03 2.06 1ikcA13 PRO 18 HG3 -0.01 0.04 0.08 -0.04 2.03 2.09 1ikcA13 PRO 18 HD2 -0.02 0.02 0.14 -0.04 3.68 3.78 1ikcA13 PRO 18 HD3 -0.02 0.12 0.12 -0.04 3.65 3.84 1ikcA13 GLY 19 H -0.01 0.05 0.06 -0.55 8.43 7.99 1ikcA13 GLY 19 HA2 -0.00 -0.09 0.33 -0.51 4.01 3.73 1ikcA13 GLY 19 HA3 -0.01 0.29 0.49 -0.51 4.01 4.27 1ikcA13 GLU 20 H -0.01 0.26 -1.10 -0.55 8.60 7.21 1ikcA13 GLU 20 HA -0.00 0.10 0.30 -0.75 4.29 3.93 1ikcA13 GLU 20 HB2 0.00 0.21 0.38 -0.04 2.09 2.64 1ikcA13 GLU 20 HB3 0.00 -0.04 0.16 -0.04 1.99 2.07 1ikcA13 GLU 20 HG2 -0.00 -0.14 -0.24 -0.04 2.34 1.92 1ikcA13 GLU 20 HG3 0.00 -0.06 -0.06 -0.04 2.34 2.19 1ikcA13 ASN 21 H -0.01 0.23 -0.05 -0.55 8.53 8.15 1ikcA13 ASN 21 HD21 0.01 -0.08 -0.06 -0.04 7.03 6.86 1ikcA13 ASN 21 HD22 0.01 0.08 -0.04 -0.04 7.74 7.75 1ikcA13 ASN 21 HA -0.02 0.13 0.43 -0.75 4.76 4.55 1ikcA13 ASN 21 HB2 0.00 0.22 0.41 -0.04 2.88 3.46 1ikcA13 ASN 21 HB3 -0.00 -0.18 0.19 -0.04 2.79 2.75 1ikcA13 LEU 22 H -0.02 -0.10 0.07 -0.55 8.37 7.78 1ikcA13 LEU 22 HA 0.00 -0.12 0.38 -0.75 4.35 3.85 1ikcA13 LEU 22 HB2 0.01 0.33 0.09 -0.04 1.64 2.03 1ikcA13 LEU 22 HB3 0.02 -0.12 0.03 -0.04 1.64 1.53 1ikcA13 LEU 22 HG 0.01 -0.01 0.07 -0.04 1.64 1.66 1ikcA13 LEU 22 HD13 0.00 0.04 -0.16 -0.04 0.93 0.77 1ikcA13 LEU 22 HD23 0.01 0.01 -0.09 -0.04 0.89 0.77 1ikcA13 CYS 23 H 0.03 0.24 -0.20 -0.55 8.50 8.02 1ikcA13 CYS 23 HA 0.06 0.09 0.35 -0.75 4.58 4.33 1ikcA13 CYS 23 HB2 -0.01 0.12 -0.29 -0.04 2.97 2.74 1ikcA13 CYS 23 HB3 0.02 -0.15 -0.16 -0.04 2.97 2.63 1ikcA13 TYR 24 H 0.23 0.04 0.05 -0.55 8.29 8.06 1ikcA13 TYR 24 HD2 0.01 -0.24 0.04 -0.04 7.15 6.92 1ikcA13 TYR 24 HE2 0.01 0.02 -0.30 -0.04 6.85 6.54 1ikcA13 TYR 24 HA 0.00 0.12 0.49 -0.75 4.56 4.42 1ikcA13 TYR 24 HB2 0.00 0.11 0.10 -0.04 3.06 3.24 1ikcA13 TYR 24 HB3 -0.00 -0.14 0.17 -0.04 2.98 2.96 1ikcA13 ARG 25 H -0.10 0.21 0.10 -0.55 8.46 8.11 1ikcA13 ARG 25 HA -0.12 -0.03 1.02 -0.75 4.34 4.45 1ikcA13 ARG 25 HB2 -0.00 0.04 0.18 -0.04 1.90 2.07 1ikcA13 ARG 25 HB3 -0.05 -0.02 0.16 -0.04 1.80 1.86 1ikcA13 ARG 25 HG2 -0.04 0.00 -0.22 -0.04 1.67 1.36 1ikcA13 ARG 25 HG3 0.01 -0.06 0.12 -0.04 1.67 1.70 1ikcA13 ARG 25 HD2 0.03 -0.04 -0.09 -0.04 3.22 3.08 1ikcA13 ARG 25 HD3 -0.00 0.42 0.15 -0.04 3.22 3.74 1ikcA13 LYS 26 H -0.21 -0.04 0.25 -0.55 8.42 7.87 1ikcA13 LYS 26 HA -0.11 0.25 0.53 -0.75 4.32 4.23 1ikcA13 LYS 26 HB2 -0.51 0.06 -0.05 -0.04 1.87 1.33 1ikcA13 LYS 26 HB3 -0.24 -0.11 -0.06 -0.04 1.79 1.34 1ikcA13 LYS 26 HG2 0.03 -0.08 0.07 -0.04 1.46 1.44 1ikcA13 LYS 26 HG3 -0.04 0.25 0.34 -0.04 1.46 1.98 1ikcA13 LYS 26 HD2 -0.03 0.01 0.03 -0.04 1.69 1.65 1ikcA13 LYS 26 HD3 0.04 -0.08 -0.05 -0.04 1.68 1.55 1ikcA13 LYS 26 HE2 0.14 -0.06 -0.03 -0.04 2.99 3.00 1ikcA13 LYS 26 HE3 0.09 0.19 -0.10 -0.04 2.99 3.12 1ikcA13 MET 27 H 0.06 0.89 0.26 -0.55 8.47 9.13 1ikcA13 MET 27 HA 0.15 -0.00 0.39 -0.75 4.52 4.31 1ikcA13 MET 27 HB2 0.08 -0.20 0.43 -0.04 2.15 2.42 1ikcA13 MET 27 HB3 0.10 0.15 0.29 -0.04 2.03 2.53 1ikcA13 MET 27 HG2 0.09 -0.06 -0.24 -0.04 2.63 2.38 1ikcA13 MET 27 HG3 0.08 0.06 -0.19 -0.04 2.56 2.47 1ikcA13 MET 27 HE3 0.09 -0.01 0.06 -0.04 2.10 2.19 1ikcA13 TRP 28 H 0.16 0.21 0.01 -0.55 7.97 7.81 1ikcA13 TRP 28 HD1 0.13 0.02 -0.06 -0.04 7.22 7.28 1ikcA13 TRP 28 HE1 0.01 0.01 -0.05 -0.04 10.20 10.13 1ikcA13 TRP 28 HE3 -0.00 -0.08 -0.23 -0.04 7.59 7.24 1ikcA13 TRP 28 HZ2 -0.00 0.02 -0.03 -0.04 7.44 7.38 1ikcA13 TRP 28 HZ3 -0.01 0.00 -0.08 -0.04 7.13 7.00 1ikcA13 TRP 28 HH2 -0.00 0.00 -0.04 -0.04 7.19 7.11 1ikcA13 TRP 28 HA 0.06 0.05 0.16 -0.75 4.62 4.13 1ikcA13 TRP 28 HB2 0.03 0.38 0.32 -0.04 3.23 3.91 1ikcA13 TRP 28 HB3 0.01 -0.07 -0.18 -0.04 3.23 2.95 1ikcA13 CYS 29 H 0.24 0.17 -0.09 -0.55 8.50 8.27 1ikcA13 CYS 29 HA -0.25 0.22 0.68 -0.75 4.58 4.47 1ikcA13 CYS 29 HB2 0.34 0.10 -0.10 -0.04 2.97 3.27 1ikcA13 CYS 29 HB3 0.17 0.04 0.06 -0.04 2.97 3.20 1ikcA13 ASP 30 H -0.01 0.23 -0.16 -0.55 8.40 7.91 1ikcA13 ASP 30 HA 0.07 0.16 0.46 -0.75 4.63 4.57 1ikcA13 ASP 30 HB2 0.10 -0.27 0.04 -0.04 2.71 2.54 1ikcA13 ASP 30 HB3 0.15 0.12 0.13 -0.04 2.70 3.06 1ikcA13 ALA 31 H 0.05 -0.43 0.15 -0.55 8.40 7.62 1ikcA13 ALA 31 HA -0.05 0.14 0.55 -0.75 4.34 4.22 1ikcA13 ALA 31 HB3 -0.14 0.05 0.02 -0.04 1.41 1.30 1ikcA13 PHE 32 H 0.12 -0.23 0.16 -0.55 8.34 7.84 1ikcA13 PHE 32 HD2 0.01 -0.02 0.01 -0.04 7.28 7.23 1ikcA13 PHE 32 HE2 0.01 0.02 -0.03 -0.04 7.38 7.34 1ikcA13 PHE 32 HZ 0.01 0.02 -0.03 -0.04 7.32 7.28 1ikcA13 PHE 32 HA 0.01 0.31 0.89 -0.75 4.62 5.07 1ikcA13 PHE 32 HB2 -0.01 -0.08 0.04 -0.04 3.15 3.06 1ikcA13 PHE 32 HB3 -0.01 0.07 0.06 -0.04 3.06 3.15 1ikcA13 CYS 33 H 0.04 0.01 -0.06 -0.55 8.50 7.93 1ikcA13 CYS 33 HA -0.02 0.03 0.32 -0.75 4.58 4.16 1ikcA13 CYS 33 HB2 0.03 0.09 -0.25 -0.04 2.97 2.79 1ikcA13 CYS 33 HB3 0.03 0.03 0.16 -0.04 2.97 3.15 1ikcA13 SER 34 H 0.07 -0.09 -0.63 -0.55 8.46 7.27 1ikcA13 SER 34 HA 0.03 0.21 0.71 -0.75 4.49 4.68 1ikcA13 SER 34 HB2 0.03 -0.11 -0.00 -0.04 3.95 3.82 1ikcA13 SER 34 HB3 -0.00 -0.01 0.18 -0.04 3.93 4.05 1ikcA13 SER 35 H -0.03 0.06 -0.86 -0.55 8.46 7.08 1ikcA13 SER 35 HA -0.05 0.07 0.17 -0.75 4.49 3.93 1ikcA13 SER 35 HB2 -0.03 0.20 0.40 -0.04 3.95 4.48 1ikcA13 SER 35 HB3 -0.03 -0.17 0.21 -0.04 3.93 3.89 1ikcA13 ARG 36 H -0.06 0.11 0.07 -0.55 8.46 8.02 1ikcA13 ARG 36 HA -0.08 0.07 0.27 -0.75 4.34 3.84 1ikcA13 ARG 36 HB2 -0.05 0.02 0.03 -0.04 1.90 1.86 1ikcA13 ARG 36 HB3 -0.05 0.05 -0.11 -0.04 1.80 1.65 1ikcA13 ARG 36 HG2 -0.06 0.09 -0.59 -0.04 1.67 1.07 1ikcA13 ARG 36 HG3 -0.11 0.11 0.05 -0.04 1.67 1.69 1ikcA13 ARG 36 HD2 -0.04 -0.05 -0.02 -0.04 3.22 3.07 1ikcA13 ARG 36 HD3 -0.03 0.09 -0.08 -0.04 3.22 3.15 1ikcA13 GLY 37 H -0.11 -0.02 -0.11 -0.55 8.43 7.64 1ikcA13 GLY 37 HA2 -0.28 -0.11 0.51 -0.51 4.01 3.63 1ikcA13 GLY 37 HA3 -0.65 0.23 0.84 -0.51 4.01 3.92 1ikcA13 LYS 38 H -0.05 0.00 0.21 -0.55 8.42 8.03 1ikcA13 LYS 38 HA -0.19 0.20 0.15 -0.75 4.32 3.73 1ikcA13 LYS 38 HB2 0.17 0.03 0.17 -0.04 1.87 2.20 1ikcA13 LYS 38 HB3 0.02 -0.01 0.09 -0.04 1.79 1.86 1ikcA13 LYS 38 HG2 -0.07 -0.01 0.19 -0.04 1.46 1.53 1ikcA13 LYS 38 HG3 0.29 0.10 0.16 -0.04 1.46 1.96 1ikcA13 LYS 38 HD2 0.10 0.08 -0.01 -0.04 1.69 1.81 1ikcA13 LYS 38 HD3 0.04 -0.01 -0.03 -0.04 1.68 1.63 1ikcA13 LYS 38 HE2 0.01 0.01 -0.01 -0.04 2.99 2.97 1ikcA13 LYS 38 HE3 0.09 0.01 0.02 -0.04 2.99 3.07 1ikcA13 VAL 39 H -0.09 0.02 0.10 -0.55 8.24 7.72 1ikcA13 VAL 39 HA -0.08 0.28 0.95 -0.75 4.13 4.53 1ikcA13 VAL 39 HB -0.02 -0.17 0.24 -0.04 2.12 2.13 1ikcA13 VAL 39 HG13 0.02 0.02 0.03 -0.04 0.97 0.99 1ikcA13 VAL 39 HG23 -0.02 0.01 -0.10 -0.04 0.95 0.80 1ikcA13 VAL 40 H -0.11 0.29 -0.02 -0.55 8.24 7.85 1ikcA13 VAL 40 HA 0.07 -0.06 0.62 -0.75 4.13 4.01 1ikcA13 VAL 40 HB 0.00 0.09 -0.03 -0.04 2.12 2.14 1ikcA13 VAL 40 HG13 0.13 0.01 -0.23 -0.04 0.97 0.85 1ikcA13 VAL 40 HG23 0.20 -0.02 -0.34 -0.04 0.95 0.75 1ikcA13 GLU 41 H 0.07 0.62 0.39 -0.55 8.60 9.14 1ikcA13 GLU 41 HA 0.10 0.13 0.86 -0.75 4.29 4.62 1ikcA13 GLU 41 HB2 0.06 0.08 -0.02 -0.04 2.09 2.17 1ikcA13 GLU 41 HB3 0.33 -0.04 -0.10 -0.04 1.99 2.13 1ikcA13 GLU 41 HG2 0.08 -0.05 -0.33 -0.04 2.34 1.99 1ikcA13 GLU 41 HG3 0.11 -0.01 -0.11 -0.04 2.34 2.29 1ikcA13 LEU 42 H 0.03 0.40 0.35 -0.55 8.37 8.61 1ikcA13 LEU 42 HA 0.08 0.46 0.68 -0.75 4.35 4.82 1ikcA13 LEU 42 HB2 0.06 0.07 0.24 -0.04 1.64 1.96 1ikcA13 LEU 42 HB3 0.01 -0.09 0.33 -0.04 1.64 1.85 1ikcA13 LEU 42 HG 0.08 0.09 0.03 -0.04 1.64 1.81 1ikcA13 LEU 42 HD13 0.07 -0.02 -0.27 -0.04 0.93 0.66 1ikcA13 LEU 42 HD23 0.07 -0.00 0.14 -0.04 0.89 1.06 1ikcA13 GLY 43 H 0.79 -0.01 0.13 -0.55 8.43 8.79 1ikcA13 GLY 43 HA2 0.08 0.01 0.98 -0.51 4.01 4.56 1ikcA13 GLY 43 HA3 0.06 0.08 0.14 -0.51 4.01 3.78 1ikcA13 CYS 44 H 0.47 -0.04 0.12 -0.55 8.50 8.50 1ikcA13 CYS 44 HA -0.04 -0.16 0.29 -0.75 4.58 3.91 1ikcA13 CYS 44 HB2 0.10 -0.55 0.17 -0.04 2.97 2.64 1ikcA13 CYS 44 HB3 0.02 0.19 -0.24 -0.04 2.97 2.90 1ikcA13 ALA 45 H -0.13 -0.06 0.02 -0.55 8.40 7.68 1ikcA13 ALA 45 HA -0.16 0.21 0.36 -0.75 4.34 4.00 1ikcA13 ALA 45 HB3 -0.34 0.04 0.01 -0.04 1.41 1.08 1ikcA13 ALA 46 H -0.06 0.19 -0.02 -0.55 8.40 7.96 1ikcA13 ALA 46 HA -0.03 0.08 0.22 -0.75 4.34 3.86 1ikcA13 ALA 46 HB3 -0.02 0.02 0.20 -0.04 1.41 1.56 1ikcA13 THR 47 H -0.00 0.21 -0.12 -0.55 8.28 7.82 1ikcA13 THR 47 HA 0.01 0.28 0.74 -0.75 4.39 4.67 1ikcA13 THR 47 HB 0.01 -0.03 0.02 -0.04 4.32 4.27 1ikcA13 THR 47 HG23 0.01 0.03 0.05 -0.04 1.22 1.27 1ikcA13 CYS 48 H 0.05 -0.06 -0.20 -0.55 8.50 7.75 1ikcA13 CYS 48 HA 0.20 -0.08 0.36 -0.75 4.58 4.30 1ikcA13 CYS 48 HB2 0.08 -0.09 -0.11 -0.04 2.97 2.81 1ikcA13 CYS 48 HB3 0.05 0.20 -0.05 -0.04 2.97 3.13 1ikcA13 PRO 49 HA 0.04 0.21 0.51 -0.51 4.44 4.68 1ikcA13 PRO 49 HB2 0.04 0.02 0.09 -0.04 2.28 2.39 1ikcA13 PRO 49 HB3 0.03 0.05 0.06 -0.04 2.02 2.11 1ikcA13 PRO 49 HG2 0.13 0.02 -0.15 -0.04 2.03 1.99 1ikcA13 PRO 49 HG3 0.05 0.10 -0.03 -0.04 2.03 2.11 1ikcA13 PRO 49 HD2 0.25 0.03 0.04 -0.04 3.68 3.96 1ikcA13 PRO 49 HD3 0.05 0.02 -0.09 -0.04 3.65 3.59 1ikcA13 SER 50 H 0.07 -0.09 -0.93 -0.55 8.46 6.97 1ikcA13 SER 50 HA 0.01 0.03 0.23 -0.75 4.49 4.01 1ikcA13 SER 50 HB2 0.02 0.22 0.25 -0.04 3.95 4.40 1ikcA13 SER 50 HB3 0.01 -0.02 -0.02 -0.04 3.93 3.86 1ikcA13 LYS 51 H 0.05 0.49 -0.48 -0.55 8.42 7.92 1ikcA13 LYS 51 HA 0.05 -0.00 0.19 -0.75 4.32 3.80 1ikcA13 LYS 51 HB2 0.01 0.36 0.48 -0.04 1.87 2.68 1ikcA13 LYS 51 HB3 0.05 -0.10 0.17 -0.04 1.79 1.87 1ikcA13 LYS 51 HG2 0.16 0.00 -0.10 -0.04 1.46 1.48 1ikcA13 LYS 51 HG3 0.15 -0.15 -0.56 -0.04 1.46 0.86 1ikcA13 LYS 51 HD2 0.18 -0.11 -0.15 -0.04 1.69 1.56 1ikcA13 LYS 51 HD3 -0.08 0.13 -0.02 -0.04 1.68 1.66 1ikcA13 LYS 51 HE2 0.09 0.01 -0.02 -0.04 2.99 3.04 1ikcA13 LYS 51 HE3 0.25 0.01 -0.06 -0.04 2.99 3.14 1ikcA13 LYS 52 H 0.03 0.10 0.10 -0.55 8.42 8.10 1ikcA13 LYS 52 HA 0.02 0.18 0.65 -0.75 4.32 4.42 1ikcA13 LYS 52 HB2 0.04 -0.05 -0.04 -0.04 1.87 1.78 1ikcA13 LYS 52 HB3 0.05 -0.03 0.00 -0.04 1.79 1.77 1ikcA13 LYS 52 HG2 0.02 0.09 -0.03 -0.04 1.46 1.50 1ikcA13 LYS 52 HG3 0.02 -0.06 -0.37 -0.04 1.46 1.01 1ikcA13 LYS 52 HD2 0.01 -0.03 -0.05 -0.04 1.69 1.57 1ikcA13 LYS 52 HD3 0.02 -0.01 -0.02 -0.04 1.68 1.63 1ikcA13 LYS 52 HE2 0.01 0.03 -0.04 -0.04 2.99 2.95 1ikcA13 LYS 52 HE3 0.01 -0.01 -0.07 -0.04 2.99 2.88 1ikcA13 PRO 53 HA 0.01 0.12 0.47 -0.51 4.44 4.53 1ikcA13 PRO 53 HB2 0.00 0.11 0.12 -0.04 2.28 2.47 1ikcA13 PRO 53 HB3 0.01 0.03 0.09 -0.04 2.02 2.10 1ikcA13 PRO 53 HG2 0.05 -0.17 0.17 -0.04 2.03 2.03 1ikcA13 PRO 53 HG3 0.02 0.07 0.09 -0.04 2.03 2.17 1ikcA13 PRO 53 HD2 0.04 0.06 0.16 -0.04 3.68 3.90 1ikcA13 PRO 53 HD3 0.02 0.17 0.13 -0.04 3.65 3.94 1ikcA13 TYR 54 H 0.10 0.02 0.04 -0.55 8.29 7.90 1ikcA13 TYR 54 HD2 -0.01 0.06 0.07 -0.04 7.15 7.24 1ikcA13 TYR 54 HE2 -0.02 0.08 0.12 -0.04 6.85 6.98 1ikcA13 TYR 54 HA -0.01 0.02 0.25 -0.75 4.56 4.06 1ikcA13 TYR 54 HB2 -0.01 -0.01 -0.00 -0.04 3.06 3.00 1ikcA13 TYR 54 HB3 -0.00 0.14 -0.17 -0.04 2.98 2.91 1ikcA13 GLU 55 H -2.62 0.04 0.12 -0.55 8.60 5.59 1ikcA13 GLU 55 HA -0.40 0.02 0.33 -0.75 4.29 3.49 1ikcA13 GLU 55 HB2 -0.59 0.05 0.20 -0.04 2.09 1.71 1ikcA13 GLU 55 HB3 0.04 -0.31 0.23 -0.04 1.99 1.91 1ikcA13 GLU 55 HG2 -0.17 0.05 0.02 -0.04 2.34 2.20 1ikcA13 GLU 55 HG3 0.06 0.03 -0.31 -0.04 2.34 2.08 1ikcA13 GLU 56 H 0.06 -0.01 0.11 -0.55 8.60 8.22 1ikcA13 GLU 56 HA -0.04 0.28 0.90 -0.75 4.29 4.68 1ikcA13 GLU 56 HB2 0.18 -0.22 -0.34 -0.04 2.09 1.66 1ikcA13 GLU 56 HB3 -0.03 0.12 -0.10 -0.04 1.99 1.93 1ikcA13 GLU 56 HG2 0.16 -0.10 -0.40 -0.04 2.34 1.96 1ikcA13 GLU 56 HG3 0.21 -0.05 -0.15 -0.04 2.34 2.30 1ikcA13 VAL 57 H -0.06 0.34 0.25 -0.55 8.24 8.22 1ikcA13 VAL 57 HA -0.08 0.03 0.75 -0.75 4.13 4.07 1ikcA13 VAL 57 HB -0.03 -0.05 0.05 -0.04 2.12 2.04 1ikcA13 VAL 57 HG13 -0.06 0.02 0.21 -0.04 0.97 1.09 1ikcA13 VAL 57 HG23 0.00 0.12 -0.08 -0.04 0.95 0.95 1ikcA13 THR 58 H -0.10 0.52 0.39 -0.55 8.28 8.53 1ikcA13 THR 58 HA -0.05 0.06 0.34 -0.75 4.39 3.99 1ikcA13 THR 58 HB -0.08 0.30 0.46 -0.04 4.32 4.97 1ikcA13 THR 58 HG23 -0.07 -0.01 -0.21 -0.04 1.22 0.89 1ikcA13 CYS 59 H -0.04 0.19 0.04 -0.55 8.50 8.14 1ikcA13 CYS 59 HA -0.01 -0.11 0.68 -0.75 4.58 4.38 1ikcA13 CYS 59 HB2 -0.01 -0.02 -0.09 -0.04 2.97 2.81 1ikcA13 CYS 59 HB3 0.00 0.08 0.01 -0.04 2.97 3.02 1ikcA13 CYS 60 H 0.00 0.15 0.06 -0.55 8.50 8.16 1ikcA13 CYS 60 HA -0.01 0.27 0.86 -0.75 4.58 4.95 1ikcA13 CYS 60 HB2 -0.00 0.00 -0.08 -0.04 2.97 2.85 1ikcA13 CYS 60 HB3 -0.00 -0.08 0.17 -0.04 2.97 3.02 1ikcA13 SER 61 H -0.00 0.12 0.09 -0.55 8.46 8.12 1ikcA13 SER 61 HA -0.00 -0.14 0.43 -0.75 4.49 4.03 1ikcA13 SER 61 HB2 0.00 0.07 0.18 -0.04 3.95 4.16 1ikcA13 SER 61 HB3 0.00 0.30 0.11 -0.04 3.93 4.31 1ikcA13 THR 62 H 0.00 0.03 0.06 -0.55 8.28 7.83 1ikcA13 THR 62 HA 0.01 0.30 0.93 -0.75 4.39 4.88 1ikcA13 THR 62 HB 0.01 0.00 0.14 -0.04 4.32 4.42 1ikcA13 THR 62 HG23 0.01 0.02 0.13 -0.04 1.22 1.34 1ikcA13 ASP 63 H 0.00 0.08 -0.12 -0.55 8.40 7.82 1ikcA13 ASP 63 HA 0.06 0.13 0.24 -0.75 4.63 4.31 1ikcA13 ASP 63 HB2 0.06 0.03 -0.11 -0.04 2.71 2.65 1ikcA13 ASP 63 HB3 0.08 0.03 0.20 -0.04 2.70 2.97 1ikcA13 LYS 64 H 0.02 0.18 -0.31 -0.55 8.42 7.75 1ikcA13 LYS 64 HA -0.03 -0.08 0.01 -0.75 4.32 3.46 1ikcA13 LYS 64 HB2 0.13 0.57 0.39 -0.04 1.87 2.92 1ikcA13 LYS 64 HB3 0.07 0.06 -0.11 -0.04 1.79 1.78 1ikcA13 LYS 64 HG2 0.05 -0.21 0.03 -0.04 1.46 1.28 1ikcA13 LYS 64 HG3 0.03 -0.24 0.10 -0.04 1.46 1.31 1ikcA13 LYS 64 HD2 0.16 0.13 -0.09 -0.04 1.69 1.85 1ikcA13 LYS 64 HD3 0.11 0.11 -0.03 -0.04 1.68 1.82 1ikcA13 LYS 64 HE2 0.06 -0.02 -0.09 -0.04 2.99 2.90 1ikcA13 LYS 64 HE3 0.07 -0.21 -0.27 -0.04 2.99 2.53 1ikcA13 CYS 65 H 0.02 0.02 -0.06 -0.55 8.50 7.93 1ikcA13 CYS 65 HA 0.01 0.09 0.18 -0.75 4.58 4.11 1ikcA13 CYS 65 HB2 0.00 0.40 0.81 -0.04 2.97 4.15 1ikcA13 CYS 65 HB3 -0.00 -0.12 0.09 -0.04 2.97 2.90 1ikcA13 ASN 66 H 0.04 0.05 0.01 -0.55 8.53 8.08 1ikcA13 ASN 66 HD21 0.02 -0.07 -0.51 -0.04 7.03 6.43 1ikcA13 ASN 66 HD22 0.01 -0.01 -0.17 -0.04 7.74 7.53 1ikcA13 ASN 66 HA 0.04 0.14 0.24 -0.75 4.76 4.42 1ikcA13 ASN 66 HB2 0.05 -0.01 0.22 -0.04 2.88 3.10 1ikcA13 ASN 66 HB3 0.03 0.20 -0.03 -0.04 2.79 2.95 1ikcA13 PRO 67 HA 0.10 0.14 0.42 -0.51 4.44 4.60 1ikcA13 PRO 67 HB2 0.07 -0.02 0.12 -0.04 2.28 2.41 1ikcA13 PRO 67 HB3 0.06 0.05 0.06 -0.04 2.02 2.16 1ikcA13 PRO 67 HG2 0.06 0.08 -0.03 -0.04 2.03 2.10 1ikcA13 PRO 67 HG3 0.04 0.06 0.01 -0.04 2.03 2.09 1ikcA13 PRO 67 HD2 0.04 0.18 -0.07 -0.04 3.68 3.79 1ikcA13 PRO 67 HD3 0.04 -0.12 0.10 -0.04 3.65 3.62 1ikcA13 HIS 68 H 0.11 0.17 -0.01 -0.55 8.41 8.14 1ikcA13 HIS 68 HA 0.16 0.02 0.15 -0.75 4.63 4.22 1ikcA13 HIS 68 HB2 0.10 0.32 0.44 -0.04 3.26 4.08 1ikcA13 HIS 68 HB3 0.06 -0.01 0.03 -0.04 3.20 3.24 1ikcA13 HIS 68 HD2 0.16 -0.06 -0.11 -0.04 6.97 6.92 1ikcA13 HIS 68 HE1 -0.03 -0.20 0.26 -0.04 7.75 7.74 1ikcA13 PRO 69 HA -0.07 0.11 0.46 -0.51 4.44 4.43 1ikcA13 PRO 69 HB2 -0.06 -0.03 0.12 -0.04 2.28 2.27 1ikcA13 PRO 69 HB3 -0.01 0.01 0.09 -0.04 2.02 2.07 1ikcA13 PRO 69 HG2 -0.15 0.13 -0.08 -0.04 2.03 1.89 1ikcA13 PRO 69 HG3 0.10 0.03 0.01 -0.04 2.03 2.13 1ikcA13 PRO 69 HD2 -0.30 0.14 0.09 -0.04 3.68 3.57 1ikcA13 PRO 69 HD3 0.08 0.07 0.05 -0.04 3.65 3.81 1ikcA13 LYS 70 H -0.06 0.09 0.08 -0.55 8.42 7.97 1ikcA13 LYS 70 HA -0.03 -0.01 0.38 -0.75 4.32 3.91 1ikcA13 LYS 70 HB2 -0.07 -0.04 -0.05 -0.04 1.87 1.66 1ikcA13 LYS 70 HB3 -0.06 0.06 0.10 -0.04 1.79 1.85 1ikcA13 LYS 70 HG2 0.01 0.29 -0.01 -0.04 1.46 1.70 1ikcA13 LYS 70 HG3 -0.02 -0.05 0.04 -0.04 1.46 1.40 1ikcA13 LYS 70 HD2 -0.03 -0.08 -0.04 -0.04 1.69 1.49 1ikcA13 LYS 70 HD3 0.01 -0.03 -0.02 -0.04 1.68 1.60 1ikcA13 LYS 70 HE2 0.00 0.11 0.00 -0.04 2.99 3.07 1ikcA13 LYS 70 HE3 -0.01 -0.01 0.00 -0.04 2.99 2.93 1ikcA13 GLN 71 H 0.07 0.10 0.34 -0.55 8.47 8.43 1ikcA13 GLN 71 HE21 0.07 -0.01 0.02 -0.04 6.97 7.01 1ikcA13 GLN 71 HE22 0.11 -0.12 0.09 -0.04 7.69 7.73 1ikcA13 GLN 71 HA 0.15 -0.00 0.28 -0.75 4.36 4.03 1ikcA13 GLN 71 HB2 0.05 0.16 -0.12 -0.04 2.15 2.19 1ikcA13 GLN 71 HB3 0.07 -0.17 0.19 -0.04 2.02 2.07 1ikcA13 GLN 71 HG2 0.12 0.32 -0.31 -0.04 2.40 2.48 1ikcA13 GLN 71 HG3 0.10 0.00 -0.07 -0.04 2.39 2.39 1ikcA13 ARG 72 H 0.05 0.24 0.17 -0.55 8.46 8.37 1ikcA13 ARG 72 HA 0.02 0.21 0.44 -0.75 4.34 4.26 1ikcA13 ARG 72 HB2 0.02 0.01 -0.02 -0.04 1.90 1.87 1ikcA13 ARG 72 HB3 0.02 -0.10 0.04 -0.04 1.80 1.71 1ikcA13 ARG 72 HG2 0.01 -0.02 -0.10 -0.04 1.67 1.51 1ikcA13 ARG 72 HG3 0.01 0.08 0.08 -0.04 1.67 1.80 1ikcA13 ARG 72 HD2 0.01 -0.07 -0.03 -0.04 3.22 3.08 1ikcA13 ARG 72 HD3 0.01 0.01 -0.03 -0.04 3.22 3.16 1ikcA13 PRO 73 HA 0.01 0.14 0.40 -0.51 4.44 4.49 1ikcA13 PRO 73 HB2 0.01 0.02 0.20 -0.04 2.28 2.47 1ikcA13 PRO 73 HB3 0.01 0.04 0.09 -0.04 2.02 2.12 1ikcA13 PRO 73 HG2 0.01 0.01 -0.00 -0.04 2.03 2.00 1ikcA13 PRO 73 HG3 0.01 0.04 0.04 -0.04 2.03 2.07 1ikcA13 PRO 73 HD2 0.01 0.08 0.08 -0.04 3.68 3.81 1ikcA13 PRO 73 HD3 0.01 0.21 0.00 -0.04 3.65 3.83 1ikcA13 GLY 74 H 0.01 0.60 -0.50 -0.55 8.43 8.00 1ikcA13 GLY 74 HA2 0.01 0.07 0.18 -0.51 4.01 3.77 1ikcA13 GLY 74 HA3 0.01 0.11 0.25 -0.51 4.01 3.86