============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 3 rings ring int. center anis. iso. HIS 19 0.900 -115.321 -77.316 -37.863 -99.200 -91.000 TYR 23 0.840 -117.316 -69.843 -36.104 -99.200 -91.000 HIS 31 0.900 -125.204 -57.417 -39.596 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3knm91 LYS 2 HA 0.02 0.43 0.29 -0.75 4.32 4.30 3knm91 LYS 2 HB2 0.01 -0.05 0.07 -0.04 1.87 1.86 3knm91 LYS 2 HB3 0.00 -0.12 0.07 -0.04 1.79 1.70 3knm91 LYS 2 HG2 0.02 0.06 0.03 -0.04 1.46 1.52 3knm91 LYS 2 HG3 0.01 -0.08 -0.01 -0.04 1.46 1.34 3knm91 LYS 2 HD2 0.02 -0.08 -0.06 -0.04 1.69 1.53 3knm91 LYS 2 HD3 0.00 -0.04 -0.24 -0.04 1.68 1.37 3knm91 LYS 2 HE2 0.02 0.36 0.06 -0.04 2.99 3.40 3knm91 LYS 2 HE3 0.04 -0.07 -0.01 -0.04 2.99 2.91 3knm91 VAL 3 H -0.01 0.13 0.10 -0.55 8.24 7.92 3knm91 VAL 3 HA -0.05 0.33 1.12 -0.75 4.13 4.78 3knm91 VAL 3 HB -0.02 -0.00 -0.05 -0.04 2.12 2.00 3knm91 VAL 3 HG13 -0.01 -0.02 0.06 -0.04 0.97 0.95 3knm91 VAL 3 HG23 -0.04 0.03 -0.04 -0.04 0.95 0.86 3knm91 ARG 4 H -0.05 0.40 0.22 -0.55 8.46 8.49 3knm91 ARG 4 HA -0.02 0.09 0.42 -0.75 4.34 4.08 3knm91 ARG 4 HB2 -0.01 -0.22 0.20 -0.04 1.90 1.82 3knm91 ARG 4 HB3 -0.01 0.27 -0.18 -0.04 1.80 1.84 3knm91 ARG 4 HG2 -0.02 -0.06 -0.41 -0.04 1.67 1.14 3knm91 ARG 4 HG3 -0.02 -0.21 -0.56 -0.04 1.67 0.85 3knm91 ARG 4 HD2 -0.01 0.11 -0.03 -0.04 3.22 3.25 3knm91 ARG 4 HD3 -0.01 -0.10 -0.00 -0.04 3.22 3.07 3knm91 ALA 5 H -0.02 0.09 0.17 -0.55 8.40 8.10 3knm91 ALA 5 HA -0.02 0.16 0.66 -0.75 4.34 4.38 3knm91 ALA 5 HB3 -0.01 0.00 0.08 -0.04 1.41 1.44 3knm91 SER 6 H -0.01 0.07 -0.04 -0.55 8.46 7.93 3knm91 SER 6 HA -0.01 0.21 0.92 -0.75 4.49 4.85 3knm91 SER 6 HB2 -0.01 -0.03 -0.01 -0.04 3.95 3.86 3knm91 SER 6 HB3 -0.01 0.00 0.12 -0.04 3.93 4.01 3knm91 VAL 7 H -0.01 0.28 -0.03 -0.55 8.24 7.93 3knm91 VAL 7 HA -0.01 0.18 0.74 -0.75 4.13 4.28 3knm91 VAL 7 HB -0.02 -0.01 -0.00 -0.04 2.12 2.05 3knm91 VAL 7 HG13 -0.01 0.01 -0.22 -0.04 0.97 0.71 3knm91 VAL 7 HG23 -0.04 -0.00 -0.31 -0.04 0.95 0.56 3knm91 LYS 8 H -0.01 0.32 0.08 -0.55 8.42 8.25 3knm91 LYS 8 HA -0.01 0.12 0.69 -0.75 4.32 4.36 3knm91 LYS 8 HB2 -0.02 0.06 -0.12 -0.04 1.87 1.75 3knm91 LYS 8 HB3 -0.02 -0.02 0.05 -0.04 1.79 1.76 3knm91 LYS 8 HG2 -0.01 0.02 -0.15 -0.04 1.46 1.29 3knm91 LYS 8 HG3 -0.01 -0.13 -0.97 -0.04 1.46 0.31 3knm91 LYS 8 HD2 -0.01 -0.03 -0.17 -0.04 1.69 1.43 3knm91 LYS 8 HD3 -0.01 0.03 -0.16 -0.04 1.68 1.50 3knm91 LYS 8 HE2 -0.01 0.03 -0.06 -0.04 2.99 2.91 3knm91 LYS 8 HE3 -0.01 -0.01 -0.06 -0.04 2.99 2.87 3knm91 ARG 9 H -0.03 0.10 0.10 -0.55 8.46 8.08 3knm91 ARG 9 HA -0.05 0.06 0.44 -0.75 4.34 4.03 3knm91 ARG 9 HB2 -0.04 -0.02 0.08 -0.04 1.90 1.88 3knm91 ARG 9 HB3 -0.05 0.08 0.10 -0.04 1.80 1.88 3knm91 ARG 9 HG2 -0.02 0.05 -0.08 -0.04 1.67 1.59 3knm91 ARG 9 HG3 -0.02 -0.07 0.05 -0.04 1.67 1.58 3knm91 ARG 9 HD2 -0.01 -0.03 0.05 -0.04 3.22 3.19 3knm91 ARG 9 HD3 -0.02 -0.05 0.04 -0.04 3.22 3.16 3knm91 ILE 10 H -0.20 0.10 0.18 -0.55 8.25 7.78 3knm91 ILE 10 HA -0.13 0.23 0.84 -0.75 4.18 4.37 3knm91 ILE 10 HB -1.07 -0.06 -0.01 -0.04 1.89 0.71 3knm91 ILE 10 HG12 -0.06 0.03 -0.15 -0.04 1.49 1.27 3knm91 ILE 10 HG13 -0.11 0.05 -0.03 -0.04 1.21 1.08 3knm91 ILE 10 HG23 -0.02 -0.00 0.06 -0.04 0.93 0.93 3knm91 ILE 10 HD13 0.12 -0.01 0.01 -0.04 0.88 0.95 3knm91 CYS 11 H -0.17 0.22 0.07 -0.55 8.50 8.08 3knm91 CYS 11 HA -0.07 0.14 0.34 -0.75 4.58 4.23 3knm91 CYS 11 HB2 0.00 -0.06 0.17 -0.04 2.97 3.04 3knm91 CYS 11 HB3 -0.12 0.30 -0.15 -0.04 2.97 2.96 3knm91 ASP 12 H -0.01 0.19 0.14 -0.55 8.40 8.17 3knm91 ASP 12 HA -0.02 0.13 0.42 -0.75 4.63 4.40 3knm91 ASP 12 HB2 -0.00 0.06 0.09 -0.04 2.71 2.82 3knm91 ASP 12 HB3 -0.00 0.02 0.16 -0.04 2.70 2.83 3knm91 LYS 13 H 0.01 0.02 -0.25 -0.55 8.42 7.64 3knm91 LYS 13 HA 0.01 0.23 0.58 -0.75 4.32 4.38 3knm91 LYS 13 HB2 0.05 -0.05 0.08 -0.04 1.87 1.91 3knm91 LYS 13 HB3 0.03 -0.05 0.21 -0.04 1.79 1.95 3knm91 LYS 13 HG2 0.02 0.06 0.01 -0.04 1.46 1.50 3knm91 LYS 13 HG3 0.01 -0.05 -0.12 -0.04 1.46 1.26 3knm91 LYS 13 HD2 0.03 -0.03 0.03 -0.04 1.69 1.68 3knm91 LYS 13 HD3 0.02 0.01 0.03 -0.04 1.68 1.70 3knm91 LYS 13 HE2 0.02 -0.03 -0.00 -0.04 2.99 2.93 3knm91 LYS 13 HE3 0.02 0.02 0.01 -0.04 2.99 3.00 3knm91 CYS 14 H -0.02 0.49 -0.64 -0.55 8.50 7.78 3knm91 CYS 14 HA 0.01 0.21 0.80 -0.75 4.58 4.84 3knm91 CYS 14 HB2 -0.08 0.26 0.27 -0.04 2.97 3.38 3knm91 CYS 14 HB3 -0.05 0.06 0.03 -0.04 2.97 2.97 3knm91 LYS 15 H 0.02 0.91 0.37 -0.55 8.42 9.16 3knm91 LYS 15 HA 0.00 0.18 1.03 -0.75 4.32 4.78 3knm91 LYS 15 HB2 0.01 -0.00 -0.10 -0.04 1.87 1.73 3knm91 LYS 15 HB3 0.01 -0.06 -0.01 -0.04 1.79 1.68 3knm91 LYS 15 HG2 0.00 0.12 -0.05 -0.04 1.46 1.49 3knm91 LYS 15 HG3 0.00 0.00 0.03 -0.04 1.46 1.45 3knm91 LYS 15 HD2 -0.00 -0.02 -0.06 -0.04 1.69 1.56 3knm91 LYS 15 HD3 -0.00 -0.03 -0.12 -0.04 1.68 1.48 3knm91 LYS 15 HE2 -0.01 0.10 -0.03 -0.04 2.99 3.01 3knm91 LYS 15 HE3 -0.00 -0.02 -0.01 -0.04 2.99 2.91 3knm91 VAL 16 H 0.01 0.15 0.19 -0.55 8.24 8.04 3knm91 VAL 16 HA 0.03 0.29 0.96 -0.75 4.13 4.66 3knm91 VAL 16 HB 0.01 -0.04 0.10 -0.04 2.12 2.15 3knm91 VAL 16 HG13 0.02 0.02 -0.05 -0.04 0.97 0.93 3knm91 VAL 16 HG23 0.00 -0.00 -0.05 -0.04 0.95 0.86 3knm91 ILE 17 H 0.07 0.76 0.39 -0.55 8.25 8.92 3knm91 ILE 17 HA 0.00 0.19 0.91 -0.75 4.18 4.53 3knm91 ILE 17 HB 0.01 -0.02 -0.10 -0.04 1.89 1.74 3knm91 ILE 17 HG12 0.01 -0.04 -0.68 -0.04 1.49 0.73 3knm91 ILE 17 HG13 -0.03 -0.00 -0.21 -0.04 1.21 0.92 3knm91 ILE 17 HG23 -0.09 -0.01 -0.15 -0.04 0.93 0.65 3knm91 ILE 17 HD13 -0.02 0.05 -0.12 -0.04 0.88 0.74 3knm91 ARG 18 H -0.02 0.24 0.02 -0.55 8.46 8.14 3knm91 ARG 18 HA 0.08 0.41 0.87 -0.75 4.34 4.95 3knm91 ARG 18 HB2 0.02 0.04 -0.04 -0.04 1.90 1.88 3knm91 ARG 18 HB3 -0.00 -0.05 0.12 -0.04 1.80 1.82 3knm91 ARG 18 HG2 -0.00 -0.11 -0.17 -0.04 1.67 1.34 3knm91 ARG 18 HG3 0.03 0.10 -0.33 -0.04 1.67 1.43 3knm91 ARG 18 HD2 0.01 -0.00 -0.06 -0.04 3.22 3.12 3knm91 ARG 18 HD3 0.01 -0.05 -0.08 -0.04 3.22 3.06 3knm91 ARG 19 H 0.03 0.50 0.02 -0.55 8.46 8.46 3knm91 ARG 19 HA -0.27 0.12 0.96 -0.75 4.34 4.40 3knm91 ARG 19 HB2 -0.53 -0.00 0.06 -0.04 1.90 1.39 3knm91 ARG 19 HB3 -0.29 -0.04 -0.12 -0.04 1.80 1.32 3knm91 ARG 19 HG2 -0.79 0.02 -0.02 -0.04 1.67 0.84 3knm91 ARG 19 HG3 -0.30 0.04 -0.15 -0.04 1.67 1.22 3knm91 ARG 19 HD2 -0.36 0.03 -0.06 -0.04 3.22 2.79 3knm91 ARG 19 HD3 -0.19 -0.01 -0.06 -0.04 3.22 2.92 3knm91 HIS 20 H -0.27 0.15 0.09 -0.55 8.41 7.84 3knm91 HIS 20 HA 0.02 0.02 0.37 -0.75 4.63 4.28 3knm91 HIS 20 HB2 0.06 0.22 0.13 -0.04 3.26 3.64 3knm91 HIS 20 HB3 0.03 0.02 0.14 -0.04 3.20 3.35 3knm91 HIS 20 HD2 -0.05 0.07 -0.13 -0.04 6.97 6.81 3knm91 HIS 20 HE1 -0.02 0.01 0.00 -0.04 7.75 7.71 3knm91 GLY 21 H 0.06 0.06 -0.07 -0.55 8.43 7.93 3knm91 GLY 21 HA2 0.05 -0.01 0.25 -0.51 4.01 3.79 3knm91 GLY 21 HA3 0.07 0.05 0.24 -0.51 4.01 3.86 3knm91 ARG 22 H 0.16 0.28 -1.10 -0.55 8.46 7.25 3knm91 ARG 22 HA 0.05 0.21 1.08 -0.75 4.34 4.93 3knm91 ARG 22 HB2 0.48 0.06 0.02 -0.04 1.90 2.42 3knm91 ARG 22 HB3 -0.09 0.06 0.06 -0.04 1.80 1.78 3knm91 ARG 22 HG2 0.04 -0.01 -0.06 -0.04 1.67 1.59 3knm91 ARG 22 HG3 0.14 0.18 0.03 -0.04 1.67 1.98 3knm91 ARG 22 HD2 0.03 -0.02 -0.01 -0.04 3.22 3.17 3knm91 ARG 22 HD3 -0.08 0.11 0.01 -0.04 3.22 3.22 3knm91 VAL 23 H -0.00 0.20 0.23 -0.55 8.24 8.11 3knm91 VAL 23 HA 0.11 0.27 0.91 -0.75 4.13 4.66 3knm91 VAL 23 HB -0.01 -0.05 0.23 -0.04 2.12 2.24 3knm91 VAL 23 HG13 0.02 0.00 -0.11 -0.04 0.97 0.84 3knm91 VAL 23 HG23 0.02 0.01 0.01 -0.04 0.95 0.95 3knm91 TYR 24 H 0.21 0.62 0.34 -0.55 8.29 8.91 3knm91 TYR 24 HA 0.00 0.17 0.83 -0.75 4.56 4.81 3knm91 TYR 24 HB2 -0.01 -0.14 -0.09 -0.04 3.06 2.79 3knm91 TYR 24 HB3 0.01 0.12 -0.03 -0.04 2.98 3.03 3knm91 TYR 24 HD2 0.01 0.04 -0.34 -0.04 7.15 6.81 3knm91 TYR 24 HE2 0.03 0.05 -0.05 -0.04 6.85 6.85 3knm91 VAL 25 H 0.13 0.46 0.09 -0.55 8.24 8.36 3knm91 VAL 25 HA 0.06 0.29 0.98 -0.75 4.13 4.70 3knm91 VAL 25 HB 0.04 -0.06 0.17 -0.04 2.12 2.22 3knm91 VAL 25 HG13 0.02 0.01 -0.18 -0.04 0.97 0.78 3knm91 VAL 25 HG23 0.02 -0.01 -0.35 -0.04 0.95 0.56 3knm91 ILE 26 H 0.04 0.79 0.37 -0.55 8.25 8.90 3knm91 ILE 26 HA 0.07 0.23 0.97 -0.75 4.18 4.69 3knm91 ILE 26 HB 0.02 -0.04 -0.03 -0.04 1.89 1.81 3knm91 ILE 26 HG12 -0.00 -0.02 -0.10 -0.04 1.49 1.32 3knm91 ILE 26 HG13 0.06 0.14 -0.21 -0.04 1.21 1.16 3knm91 ILE 26 HG23 0.03 0.00 0.08 -0.04 0.93 0.99 3knm91 ILE 26 HD13 0.04 -0.08 -0.37 -0.04 0.88 0.43 3knm91 CYS 27 H 0.05 0.37 0.15 -0.55 8.50 8.52 3knm91 CYS 27 HA 0.05 0.24 0.62 -0.75 4.58 4.73 3knm91 CYS 27 HB2 0.10 0.07 -0.18 -0.04 2.97 2.92 3knm91 CYS 27 HB3 0.15 0.11 -0.26 -0.04 2.97 2.92 3knm91 GLU 28 H 0.06 0.18 0.16 -0.55 8.60 8.45 3knm91 GLU 28 HA 0.02 0.09 0.46 -0.75 4.29 4.10 3knm91 GLU 28 HB2 0.03 -0.11 0.15 -0.04 2.09 2.12 3knm91 GLU 28 HB3 0.01 0.03 0.05 -0.04 1.99 2.04 3knm91 GLU 28 HG2 0.02 0.04 0.06 -0.04 2.34 2.42 3knm91 GLU 28 HG3 0.03 0.02 0.14 -0.04 2.34 2.48 3knm91 ASN 29 H 0.05 0.01 -0.03 -0.55 8.53 8.01 3knm91 ASN 29 HA -0.04 0.16 0.48 -0.75 4.76 4.61 3knm91 ASN 29 HB2 -0.08 0.04 0.06 -0.04 2.88 2.86 3knm91 ASN 29 HB3 -0.09 -0.04 0.07 -0.04 2.79 2.69 3knm91 ASN 29 HD21 -0.17 0.01 -0.03 -0.04 7.03 6.80 3knm91 ASN 29 HD22 -0.11 0.10 0.02 -0.04 7.74 7.71 3knm91 PRO 30 HA 0.01 0.12 0.41 -0.51 4.44 4.47 3knm91 PRO 30 HB2 -0.01 0.06 0.03 -0.04 2.28 2.32 3knm91 PRO 30 HB3 -0.00 0.07 0.14 -0.04 2.02 2.19 3knm91 PRO 30 HG2 -0.04 -0.05 0.12 -0.04 2.03 2.02 3knm91 PRO 30 HG3 -0.02 0.06 0.11 -0.04 2.03 2.14 3knm91 PRO 30 HD2 -0.04 0.01 0.26 -0.04 3.68 3.87 3knm91 PRO 30 HD3 -0.02 0.30 0.30 -0.04 3.65 4.18 3knm91 LYS 31 H -0.11 0.08 -0.20 -0.55 8.42 7.64 3knm91 LYS 31 HA -0.03 0.11 0.28 -0.75 4.32 3.92 3knm91 LYS 31 HB2 -0.23 -0.07 -0.03 -0.04 1.87 1.50 3knm91 LYS 31 HB3 -0.10 0.06 -0.00 -0.04 1.79 1.71 3knm91 LYS 31 HG2 -0.04 0.05 0.04 -0.04 1.46 1.47 3knm91 LYS 31 HG3 -0.06 -0.05 0.04 -0.04 1.46 1.34 3knm91 LYS 31 HD2 -0.09 -0.03 -0.01 -0.04 1.69 1.51 3knm91 LYS 31 HD3 -0.05 0.03 -0.01 -0.04 1.68 1.61 3knm91 LYS 31 HE2 -0.04 -0.02 0.01 -0.04 2.99 2.90 3knm91 LYS 31 HE3 -0.03 -0.01 -0.00 -0.04 2.99 2.91 3knm91 HIS 32 H -0.04 0.22 -0.78 -0.55 8.41 7.27 3knm91 HIS 32 HA 0.01 0.16 0.60 -0.75 4.63 4.64 3knm91 HIS 32 HB2 0.01 0.12 -0.12 -0.04 3.26 3.24 3knm91 HIS 32 HB3 0.01 -0.08 -0.06 -0.04 3.20 3.03 3knm91 HIS 32 HD2 0.00 0.13 -0.17 -0.04 6.97 6.89 3knm91 HIS 32 HE1 0.00 -0.05 -0.11 -0.04 7.75 7.55 3knm91 LYS 33 H 0.07 0.56 -0.07 -0.55 8.42 8.42 3knm91 LYS 33 HA 0.08 0.12 0.48 -0.75 4.32 4.24 3knm91 LYS 33 HB2 0.05 -0.13 0.23 -0.04 1.87 1.97 3knm91 LYS 33 HB3 0.04 0.08 0.26 -0.04 1.79 2.13 3knm91 LYS 33 HG2 0.06 -0.06 0.02 -0.04 1.46 1.43 3knm91 LYS 33 HG3 0.09 0.20 -0.06 -0.04 1.46 1.66 3knm91 LYS 33 HD2 0.07 -0.04 0.03 -0.04 1.69 1.70 3knm91 LYS 33 HD3 0.06 -0.04 0.10 -0.04 1.68 1.76 3knm91 LYS 33 HE2 0.03 -0.05 0.05 -0.04 2.99 2.99 3knm91 LYS 33 HE3 0.03 0.03 0.12 -0.04 2.99 3.13 3knm91 GLN 34 H 0.07 0.15 0.43 -0.55 8.47 8.57 3knm91 GLN 34 HA 0.01 0.43 0.91 -0.75 4.36 4.96 3knm91 GLN 34 HB2 0.02 -0.14 0.11 -0.04 2.15 2.09 3knm91 GLN 34 HB3 -0.01 -0.20 0.08 -0.04 2.02 1.84 3knm91 GLN 34 HG2 0.02 0.08 -0.13 -0.04 2.40 2.33 3knm91 GLN 34 HG3 0.04 0.31 -0.13 -0.04 2.39 2.56 3knm91 GLN 34 HE21 -0.00 -0.20 0.11 -0.04 6.97 6.83 3knm91 GLN 34 HE22 0.00 0.07 -0.05 -0.04 7.69 7.67 3knm91 ARG 35 H -0.07 0.12 0.10 -0.55 8.46 8.06 3knm91 ARG 35 HA -0.37 0.07 0.58 -0.75 4.34 3.87 3knm91 ARG 35 HB2 -0.23 0.18 0.02 -0.04 1.90 1.83 3knm91 ARG 35 HB3 -0.17 -0.05 0.06 -0.04 1.80 1.59 3knm91 ARG 35 HG2 -0.57 0.10 -0.19 -0.04 1.67 0.97 3knm91 ARG 35 HG3 -1.73 -0.03 0.02 -0.04 1.67 -0.12 3knm91 ARG 35 HD2 -0.19 -0.03 -0.06 -0.04 3.22 2.90 3knm91 ARG 35 HD3 -0.12 -0.01 -0.06 -0.04 3.22 2.99 3knm91 GLN 36 H -0.18 0.45 0.23 -0.55 8.47 8.42 3knm91 GLN 36 HA -0.07 0.31 0.56 -0.75 4.36 4.41 3knm91 GLN 36 HB2 -0.06 -0.06 0.17 -0.04 2.15 2.16 3knm91 GLN 36 HB3 -0.07 -0.12 0.30 -0.04 2.02 2.09 3knm91 GLN 36 HG2 -0.04 -0.04 -0.05 -0.04 2.40 2.23 3knm91 GLN 36 HG3 -0.03 0.12 0.12 -0.04 2.39 2.56 3knm91 GLN 36 HE21 -0.01 -0.09 0.10 -0.04 6.97 6.93 3knm91 GLN 36 HE22 -0.02 0.54 0.19 -0.04 7.69 8.36 3knm91 GLY 37 H -0.05 0.62 0.29 -0.55 8.43 8.74 3knm91 GLY 37 HA2 -0.04 0.11 0.39 -0.51 4.01 3.96 3knm91 GLY 37 HA3 -0.05 0.07 0.16 -0.51 4.01 3.68