============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 4 rings ring int. center anis. iso. HIS 13 0.900 41.350 -2.438 3.304 -99.200 -91.000 TRP 14 1.040 47.041 -0.592 6.817 -99.200 -91.000 TRP6 14 1.020 47.591 -2.501 5.474 -99.200 -91.000 HIS 32 0.900 23.264 -15.978 10.064 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1cl4A9 VAL 49 H 0.06 0.11 0.10 -0.55 8.24 7.97 1cl4A9 VAL 49 HA -0.10 -0.09 0.16 -0.75 4.13 3.34 1cl4A9 VAL 49 HB 0.30 0.11 -0.02 -0.04 2.12 2.47 1cl4A9 VAL 49 HG13 0.02 -0.03 0.04 -0.04 0.97 0.96 1cl4A9 VAL 49 HG23 0.17 -0.02 0.01 -0.04 0.95 1.07 1cl4A9 PRO 50 HA -0.07 0.06 0.34 -0.51 4.44 4.27 1cl4A9 PRO 50 HB2 -0.15 0.07 -0.01 -0.04 2.28 2.14 1cl4A9 PRO 50 HB3 -0.31 0.01 0.07 -0.04 2.02 1.76 1cl4A9 PRO 50 HG2 -4.14 0.02 -0.05 -0.04 2.03 -2.18 1cl4A9 PRO 50 HG3 -1.14 0.02 0.03 -0.04 2.03 0.90 1cl4A9 PRO 50 HD2 -0.88 0.11 0.13 -0.04 3.68 3.00 1cl4A9 PRO 50 HD3 -0.53 0.12 0.12 -0.04 3.65 3.32 1cl4A9 GLY 51 H 0.15 0.04 0.02 -0.55 8.43 8.10 1cl4A9 GLY 51 HA2 0.24 0.32 0.74 -0.51 4.01 4.80 1cl4A9 GLY 51 HA3 0.11 -0.02 0.35 -0.51 4.01 3.94 1cl4A9 LEU 52 H 0.02 0.16 0.16 -0.55 8.37 8.16 1cl4A9 LEU 52 HA -0.08 0.52 0.58 -0.75 4.35 4.61 1cl4A9 LEU 52 HB2 -0.01 0.01 0.13 -0.04 1.64 1.73 1cl4A9 LEU 52 HB3 0.00 -0.15 0.01 -0.04 1.64 1.46 1cl4A9 LEU 52 HG -0.05 0.00 -0.08 -0.04 1.64 1.47 1cl4A9 LEU 52 HD13 -0.01 -0.00 0.04 -0.04 0.93 0.92 1cl4A9 LEU 52 HD23 -0.03 -0.08 -0.25 -0.04 0.89 0.49 1cl4A9 CYS 53 H 0.01 -0.01 -0.13 -0.55 8.50 7.82 1cl4A9 CYS 53 HA 0.07 0.59 0.60 -0.75 4.58 5.08 1cl4A9 CYS 53 HB2 -0.77 0.11 0.53 -0.04 2.97 2.80 1cl4A9 CYS 53 HB3 -0.13 -0.13 -0.24 -0.04 2.97 2.42 1cl4A9 PRO 54 HA 0.05 0.15 0.45 -0.51 4.44 4.57 1cl4A9 PRO 54 HB2 0.07 0.03 0.14 -0.04 2.28 2.48 1cl4A9 PRO 54 HB3 0.06 0.03 0.13 -0.04 2.02 2.20 1cl4A9 PRO 54 HG2 0.17 -0.11 0.08 -0.04 2.03 2.13 1cl4A9 PRO 54 HG3 0.15 0.03 0.10 -0.04 2.03 2.27 1cl4A9 PRO 54 HD2 0.24 0.12 0.36 -0.04 3.68 4.35 1cl4A9 PRO 54 HD3 0.28 0.20 0.26 -0.04 3.65 4.35 1cl4A9 ARG 55 H 0.08 -0.05 -0.79 -0.55 8.46 7.15 1cl4A9 ARG 55 HA 0.05 0.22 0.90 -0.75 4.34 4.75 1cl4A9 ARG 55 HB2 0.10 -0.09 -0.10 -0.04 1.90 1.78 1cl4A9 ARG 55 HB3 0.07 0.01 -0.11 -0.04 1.80 1.73 1cl4A9 ARG 55 HG2 0.04 -0.00 -0.08 -0.04 1.67 1.59 1cl4A9 ARG 55 HG3 0.04 0.08 0.04 -0.04 1.67 1.79 1cl4A9 ARG 55 HD2 0.08 -0.00 -0.19 -0.04 3.22 3.07 1cl4A9 ARG 55 HD3 0.08 -0.09 -0.04 -0.04 3.22 3.12 1cl4A9 CYS 56 H 0.07 -0.03 -0.07 -0.55 8.50 7.92 1cl4A9 CYS 56 HA 0.03 0.21 0.78 -0.75 4.58 4.84 1cl4A9 CYS 56 HB2 0.04 -0.06 0.18 -0.04 2.97 3.09 1cl4A9 CYS 56 HB3 0.06 0.06 -0.03 -0.04 2.97 3.02 1cl4A9 LYS 57 H 0.02 0.00 0.16 -0.55 8.42 8.04 1cl4A9 LYS 57 HA -0.02 0.15 0.41 -0.75 4.32 4.11 1cl4A9 LYS 57 HB2 0.01 -0.07 -0.15 -0.04 1.87 1.62 1cl4A9 LYS 57 HB3 -0.00 0.01 0.16 -0.04 1.79 1.91 1cl4A9 LYS 57 HG2 0.00 0.10 0.20 -0.04 1.46 1.73 1cl4A9 LYS 57 HG3 0.01 0.03 -0.41 -0.04 1.46 1.04 1cl4A9 LYS 57 HD2 0.00 -0.04 -0.01 -0.04 1.69 1.61 1cl4A9 LYS 57 HD3 0.01 -0.01 -0.01 -0.04 1.68 1.63 1cl4A9 LYS 57 HE2 0.01 0.05 -0.07 -0.04 2.99 2.94 1cl4A9 LYS 57 HE3 0.01 -0.05 -0.10 -0.04 2.99 2.81 1cl4A9 ARG 58 H 0.00 -0.03 0.16 -0.55 8.46 8.04 1cl4A9 ARG 58 HA -0.00 0.27 0.94 -0.75 4.34 4.79 1cl4A9 ARG 58 HB2 0.01 -0.11 0.03 -0.04 1.90 1.79 1cl4A9 ARG 58 HB3 0.02 0.03 0.14 -0.04 1.80 1.95 1cl4A9 ARG 58 HG2 0.01 0.06 0.08 -0.04 1.67 1.77 1cl4A9 ARG 58 HG3 0.01 0.00 0.19 -0.04 1.67 1.83 1cl4A9 ARG 58 HD2 0.00 0.01 0.09 -0.04 3.22 3.28 1cl4A9 ARG 58 HD3 0.00 0.00 -0.04 -0.04 3.22 3.14 1cl4A9 GLY 59 H -0.09 0.07 -0.12 -0.55 8.43 7.75 1cl4A9 GLY 59 HA2 -0.02 0.16 0.64 -0.51 4.01 4.28 1cl4A9 GLY 59 HA3 0.02 -0.06 0.35 -0.51 4.01 3.81 1cl4A9 LYS 60 H -0.40 0.09 -0.07 -0.55 8.42 7.48 1cl4A9 LYS 60 HA -0.20 -0.10 -0.42 -0.75 4.32 2.85 1cl4A9 LYS 60 HB2 -0.06 0.04 0.09 -0.04 1.87 1.90 1cl4A9 LYS 60 HB3 -0.03 -0.14 0.02 -0.04 1.79 1.60 1cl4A9 LYS 60 HG2 -0.06 0.18 -0.70 -0.04 1.46 0.84 1cl4A9 LYS 60 HG3 -0.06 -0.05 -0.23 -0.04 1.46 1.08 1cl4A9 LYS 60 HD2 -0.01 0.01 -0.03 -0.04 1.69 1.62 1cl4A9 LYS 60 HD3 -0.01 -0.02 -0.05 -0.04 1.68 1.57 1cl4A9 LYS 60 HE2 -0.00 -0.01 -0.04 -0.04 2.99 2.90 1cl4A9 LYS 60 HE3 -0.01 0.03 -0.10 -0.04 2.99 2.86 1cl4A9 HIS 61 H -0.59 0.36 -0.30 -0.55 8.41 7.33 1cl4A9 HIS 61 HA -2.28 0.07 0.33 -0.75 4.63 1.98 1cl4A9 HIS 61 HB2 -0.88 0.08 0.29 -0.04 3.26 2.72 1cl4A9 HIS 61 HB3 -0.72 0.12 0.08 -0.04 3.20 2.63 1cl4A9 HIS 61 HD2 -0.21 0.07 -0.16 -0.04 6.97 6.63 1cl4A9 HIS 61 HE1 -0.05 -0.03 0.08 -0.04 7.75 7.71 1cl4A9 TRP 62 H -1.24 0.21 0.10 -0.55 7.97 6.48 1cl4A9 TRP 62 HA 0.08 0.19 0.89 -0.75 4.62 5.03 1cl4A9 TRP 62 HB2 0.04 -0.10 -0.03 -0.04 3.23 3.10 1cl4A9 TRP 62 HB3 0.04 0.05 0.07 -0.04 3.23 3.35 1cl4A9 TRP 62 HD1 0.03 -0.03 -0.04 -0.04 7.22 7.13 1cl4A9 TRP 62 HE1 0.03 0.03 -0.01 -0.04 10.20 10.21 1cl4A9 TRP 62 HE3 0.03 0.20 -0.86 -0.04 7.59 6.92 1cl4A9 TRP 62 HZ2 0.03 0.00 -0.02 -0.04 7.44 7.41 1cl4A9 TRP 62 HZ3 -0.01 0.01 -1.05 -0.04 7.13 6.04 1cl4A9 TRP 62 HH2 0.01 0.30 -0.16 -0.04 7.19 7.30 1cl4A9 ALA 63 H 0.25 0.17 0.08 -0.55 8.40 8.35 1cl4A9 ALA 63 HA 0.08 0.07 0.29 -0.75 4.34 4.02 1cl4A9 ALA 63 HB3 0.09 0.03 0.08 -0.04 1.41 1.56 1cl4A9 ASN 64 H 0.14 0.07 -0.07 -0.55 8.53 8.12 1cl4A9 ASN 64 HA 0.04 0.05 0.32 -0.75 4.76 4.41 1cl4A9 ASN 64 HB2 0.18 -0.08 0.06 -0.04 2.88 2.99 1cl4A9 ASN 64 HB3 0.12 0.07 -0.10 -0.04 2.79 2.83 1cl4A9 ASN 64 HD21 0.06 -0.07 0.04 -0.04 7.03 7.02 1cl4A9 ASN 64 HD22 0.04 0.03 0.03 -0.04 7.74 7.79 1cl4A9 GLU 65 H 0.00 0.01 -1.19 -0.55 8.60 6.87 1cl4A9 GLU 65 HA -0.14 0.16 0.82 -0.75 4.29 4.37 1cl4A9 GLU 65 HB2 -0.12 0.02 -0.11 -0.04 2.09 1.84 1cl4A9 GLU 65 HB3 -0.40 -0.15 0.09 -0.04 1.99 1.49 1cl4A9 GLU 65 HG2 -0.38 -0.04 0.09 -0.04 2.34 1.96 1cl4A9 GLU 65 HG3 -0.33 0.05 -0.03 -0.04 2.34 1.98 1cl4A9 CYS 66 H -0.16 0.34 0.09 -0.55 8.50 8.23 1cl4A9 CYS 66 HA -1.21 0.12 0.88 -0.75 4.58 3.61 1cl4A9 CYS 66 HB2 0.19 -0.02 -0.45 -0.04 2.97 2.65 1cl4A9 CYS 66 HB3 -0.01 0.02 0.01 -0.04 2.97 2.95 1cl4A9 LYS 67 H -0.30 0.24 0.16 -0.55 8.42 7.97 1cl4A9 LYS 67 HA -0.07 0.09 0.53 -0.75 4.32 4.12 1cl4A9 LYS 67 HB2 -0.07 -0.05 0.02 -0.04 1.87 1.73 1cl4A9 LYS 67 HB3 -0.14 0.15 -0.10 -0.04 1.79 1.66 1cl4A9 LYS 67 HG2 -0.39 -0.05 -0.27 -0.04 1.46 0.71 1cl4A9 LYS 67 HG3 -0.08 0.02 -0.19 -0.04 1.46 1.17 1cl4A9 LYS 67 HD2 -0.09 0.00 -0.10 -0.04 1.69 1.46 1cl4A9 LYS 67 HD3 -0.15 0.02 -0.13 -0.04 1.68 1.38 1cl4A9 LYS 67 HE2 -0.02 0.02 -0.13 -0.04 2.99 2.82 1cl4A9 LYS 67 HE3 -0.04 0.01 -0.08 -0.04 2.99 2.85 1cl4A9 SER 68 H -0.02 0.04 0.13 -0.55 8.46 8.06 1cl4A9 SER 68 HA 0.03 0.15 0.49 -0.75 4.49 4.40 1cl4A9 SER 68 HB2 0.03 0.02 -0.41 -0.04 3.95 3.54 1cl4A9 SER 68 HB3 0.01 -0.07 -0.08 -0.04 3.93 3.76 1cl4A9 LYS 69 H -0.01 0.02 0.13 -0.55 8.42 8.00 1cl4A9 LYS 69 HA -0.01 0.02 0.30 -0.75 4.32 3.88 1cl4A9 LYS 69 HB2 -0.01 -0.10 -0.13 -0.04 1.87 1.58 1cl4A9 LYS 69 HB3 -0.01 0.14 0.18 -0.04 1.79 2.07 1cl4A9 LYS 69 HG2 -0.01 0.02 0.02 -0.04 1.46 1.45 1cl4A9 LYS 69 HG3 -0.01 -0.02 0.02 -0.04 1.46 1.41 1cl4A9 LYS 69 HD2 -0.01 0.03 0.04 -0.04 1.69 1.71 1cl4A9 LYS 69 HD3 -0.01 0.03 -0.02 -0.04 1.68 1.65 1cl4A9 LYS 69 HE2 -0.01 -0.02 -0.00 -0.04 2.99 2.92 1cl4A9 LYS 69 HE3 -0.01 -0.01 -0.00 -0.04 2.99 2.93 1cl4A9 THR 70 H -0.00 -0.16 -0.17 -0.55 8.28 7.41 1cl4A9 THR 70 HA -0.00 0.29 0.90 -0.75 4.39 4.83 1cl4A9 THR 70 HB 0.00 -0.22 -0.22 -0.04 4.32 3.84 1cl4A9 THR 70 HG23 -0.00 -0.02 -0.30 -0.04 1.22 0.85 1cl4A9 ASP 71 H -0.00 -0.19 -0.08 -0.55 8.40 7.58 1cl4A9 ASP 71 HA -0.01 0.29 0.70 -0.75 4.63 4.86 1cl4A9 ASP 71 HB2 -0.01 0.22 -0.15 -0.04 2.71 2.73 1cl4A9 ASP 71 HB3 -0.01 -0.25 0.13 -0.04 2.70 2.53 1cl4A9 ASN 72 H -0.01 0.09 0.08 -0.55 8.53 8.14 1cl4A9 ASN 72 HA -0.01 0.18 0.60 -0.75 4.76 4.77 1cl4A9 ASN 72 HB2 -0.01 0.03 0.15 -0.04 2.88 3.02 1cl4A9 ASN 72 HB3 -0.01 0.06 -0.26 -0.04 2.79 2.54 1cl4A9 ASN 72 HD21 -0.01 -0.00 -0.04 -0.04 7.03 6.94 1cl4A9 ASN 72 HD22 -0.01 0.02 0.04 -0.04 7.74 7.76 1cl4A9 GLN 73 H -0.01 -0.08 -0.05 -0.55 8.47 7.79 1cl4A9 GLN 73 HA -0.00 0.30 0.92 -0.75 4.36 4.82 1cl4A9 GLN 73 HB2 -0.01 -0.11 0.11 -0.04 2.15 2.10 1cl4A9 GLN 73 HB3 -0.00 0.05 0.07 -0.04 2.02 2.10 1cl4A9 GLN 73 HG2 -0.01 0.06 -0.01 -0.04 2.40 2.40 1cl4A9 GLN 73 HG3 -0.01 0.07 -0.31 -0.04 2.39 2.10 1cl4A9 GLN 73 HE21 -0.01 0.02 -0.03 -0.04 6.97 6.91 1cl4A9 GLN 73 HE22 -0.02 0.05 -0.02 -0.04 7.69 7.65 1cl4A9 GLY 74 H -0.00 0.03 0.00 -0.55 8.43 7.91 1cl4A9 GLY 74 HA2 0.00 0.20 0.69 -0.51 4.01 4.38 1cl4A9 GLY 74 HA3 0.01 0.07 0.25 -0.51 4.01 3.83 1cl4A9 ASN 75 H 0.01 0.16 0.02 -0.55 8.53 8.17 1cl4A9 ASN 75 HA 0.01 0.15 0.84 -0.75 4.76 5.01 1cl4A9 ASN 75 HB2 0.02 -0.00 0.21 -0.04 2.88 3.07 1cl4A9 ASN 75 HB3 0.03 -0.06 -0.25 -0.04 2.79 2.47 1cl4A9 ASN 75 HD21 0.02 -0.07 0.02 -0.04 7.03 6.97 1cl4A9 ASN 75 HD22 0.03 0.05 -0.21 -0.04 7.74 7.57 1cl4A9 PRO 76 HA -0.01 0.23 0.50 -0.51 4.44 4.65 1cl4A9 PRO 76 HB2 -0.01 0.22 -0.04 -0.04 2.28 2.41 1cl4A9 PRO 76 HB3 -0.01 -0.06 0.03 -0.04 2.02 1.94 1cl4A9 PRO 76 HG2 -0.00 -0.02 -0.16 -0.04 2.03 1.81 1cl4A9 PRO 76 HG3 -0.00 -0.21 -0.07 -0.04 2.03 1.70 1cl4A9 PRO 76 HD2 0.01 0.18 -0.08 -0.04 3.68 3.75 1cl4A9 PRO 76 HD3 0.00 0.16 -0.63 -0.04 3.65 3.14 1cl4A9 ILE 77 H 0.00 -0.03 -0.92 -0.55 8.25 6.76 1cl4A9 ILE 77 HA 0.00 0.04 0.28 -0.75 4.18 3.75 1cl4A9 ILE 77 HB 0.01 0.11 -0.11 -0.04 1.89 1.86 1cl4A9 ILE 77 HG12 0.01 0.10 -0.09 -0.04 1.49 1.48 1cl4A9 ILE 77 HG13 0.01 -0.35 0.01 -0.04 1.21 0.85 1cl4A9 ILE 77 HG23 0.01 -0.03 -0.16 -0.04 0.93 0.71 1cl4A9 ILE 77 HD13 0.01 0.02 -0.08 -0.04 0.88 0.78 1cl4A9 PRO 78 HA 0.01 0.08 0.44 -0.51 4.44 4.47 1cl4A9 PRO 78 HB2 0.01 0.01 -0.17 -0.04 2.28 2.10 1cl4A9 PRO 78 HB3 0.01 0.01 0.00 -0.04 2.02 2.00 1cl4A9 PRO 78 HG2 -0.00 0.04 -0.00 -0.04 2.03 2.03 1cl4A9 PRO 78 HG3 0.01 0.04 -0.00 -0.04 2.03 2.04 1cl4A9 PRO 78 HD2 -0.00 0.01 -0.15 -0.04 3.68 3.49 1cl4A9 PRO 78 HD3 0.01 0.03 0.00 -0.04 3.65 3.65 1cl4A9 PRO 79 HA 0.01 0.17 0.46 -0.51 4.44 4.56 1cl4A9 PRO 79 HB2 0.06 -0.01 0.05 -0.04 2.28 2.33 1cl4A9 PRO 79 HB3 0.02 0.09 0.09 -0.04 2.02 2.18 1cl4A9 PRO 79 HG2 0.04 -0.13 0.15 -0.04 2.03 2.05 1cl4A9 PRO 79 HG3 0.02 0.10 0.11 -0.04 2.03 2.22 1cl4A9 PRO 79 HD2 0.03 0.05 0.17 -0.04 3.68 3.89 1cl4A9 PRO 79 HD3 0.02 0.27 0.26 -0.04 3.65 4.16 1cl4A9 HIS 80 H 0.09 0.08 0.00 -0.55 8.41 8.04 1cl4A9 HIS 80 HA 0.00 0.14 0.21 -0.75 4.63 4.23 1cl4A9 HIS 80 HB2 0.00 0.11 -0.46 -0.04 3.26 2.88 1cl4A9 HIS 80 HB3 0.00 -0.03 -0.03 -0.04 3.20 3.10 1cl4A9 HIS 80 HD2 0.00 -0.02 0.03 -0.04 6.97 6.93 1cl4A9 HIS 80 HE1 0.00 -0.02 0.00 -0.04 7.75 7.69