============================================================================= 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 41.234 -2.460 3.276 -99.200 -91.000 TRP 14 1.040 47.051 -0.735 6.694 -99.200 -91.000 TRP6 14 1.020 47.486 -2.692 5.377 -99.200 -91.000 HIS 32 0.900 32.929 -13.807 -4.319 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1cl4A12 VAL 49 H 0.28 0.07 0.03 -0.55 8.24 8.06 1cl4A12 VAL 49 HA 0.02 -0.08 0.21 -0.75 4.13 3.52 1cl4A12 VAL 49 HB -0.22 -0.04 0.09 -0.04 2.12 1.91 1cl4A12 VAL 49 HG13 -0.15 -0.02 -0.12 -0.04 0.97 0.64 1cl4A12 VAL 49 HG23 -0.03 -0.02 0.03 -0.04 0.95 0.89 1cl4A12 PRO 50 HA -0.12 0.07 0.35 -0.51 4.44 4.22 1cl4A12 PRO 50 HB2 -0.29 0.08 0.01 -0.04 2.28 2.04 1cl4A12 PRO 50 HB3 -0.38 0.02 0.08 -0.04 2.02 1.69 1cl4A12 PRO 50 HG2 -4.51 0.02 -0.06 -0.04 2.03 -2.56 1cl4A12 PRO 50 HG3 -1.27 0.02 0.03 -0.04 2.03 0.77 1cl4A12 PRO 50 HD2 -0.90 -0.08 0.13 -0.04 3.68 2.78 1cl4A12 PRO 50 HD3 -0.58 0.13 0.12 -0.04 3.65 3.28 1cl4A12 GLY 51 H 0.11 0.04 0.04 -0.55 8.43 8.07 1cl4A12 GLY 51 HA2 0.24 0.32 0.80 -0.51 4.01 4.86 1cl4A12 GLY 51 HA3 0.11 -0.01 0.34 -0.51 4.01 3.93 1cl4A12 LEU 52 H 0.03 0.16 0.14 -0.55 8.37 8.16 1cl4A12 LEU 52 HA -0.08 0.49 0.50 -0.75 4.35 4.51 1cl4A12 LEU 52 HB2 -0.02 0.04 0.12 -0.04 1.64 1.74 1cl4A12 LEU 52 HB3 -0.00 -0.12 -0.01 -0.04 1.64 1.47 1cl4A12 LEU 52 HG -0.03 0.05 0.02 -0.04 1.64 1.64 1cl4A12 LEU 52 HD13 -0.04 -0.06 -0.13 -0.04 0.93 0.66 1cl4A12 LEU 52 HD23 -0.10 0.09 -0.31 -0.04 0.89 0.52 1cl4A12 CYS 53 H 0.01 0.02 -0.14 -0.55 8.50 7.84 1cl4A12 CYS 53 HA 0.07 0.64 0.61 -0.75 4.58 5.14 1cl4A12 CYS 53 HB2 -0.90 0.12 0.55 -0.04 2.97 2.71 1cl4A12 CYS 53 HB3 -0.20 -0.14 -0.29 -0.04 2.97 2.29 1cl4A12 PRO 54 HA 0.05 0.15 0.46 -0.51 4.44 4.59 1cl4A12 PRO 54 HB2 0.07 0.02 0.15 -0.04 2.28 2.48 1cl4A12 PRO 54 HB3 0.06 0.03 0.13 -0.04 2.02 2.20 1cl4A12 PRO 54 HG2 0.18 -0.18 0.11 -0.04 2.03 2.10 1cl4A12 PRO 54 HG3 0.16 0.04 0.10 -0.04 2.03 2.29 1cl4A12 PRO 54 HD2 0.24 0.09 0.42 -0.04 3.68 4.39 1cl4A12 PRO 54 HD3 0.34 0.22 0.25 -0.04 3.65 4.42 1cl4A12 ARG 55 H 0.06 -0.05 -0.78 -0.55 8.46 7.13 1cl4A12 ARG 55 HA 0.04 0.21 0.89 -0.75 4.34 4.73 1cl4A12 ARG 55 HB2 0.09 -0.13 -0.13 -0.04 1.90 1.69 1cl4A12 ARG 55 HB3 0.08 0.00 -0.09 -0.04 1.80 1.75 1cl4A12 ARG 55 HG2 0.05 -0.01 -0.10 -0.04 1.67 1.56 1cl4A12 ARG 55 HG3 0.04 0.03 -0.02 -0.04 1.67 1.68 1cl4A12 ARG 55 HD2 0.07 -0.11 -0.09 -0.04 3.22 3.05 1cl4A12 ARG 55 HD3 0.05 -0.02 -0.03 -0.04 3.22 3.18 1cl4A12 CYS 56 H 0.04 -0.08 -0.10 -0.55 8.50 7.82 1cl4A12 CYS 56 HA 0.02 0.26 0.87 -0.75 4.58 4.97 1cl4A12 CYS 56 HB2 0.02 -0.06 0.19 -0.04 2.97 3.08 1cl4A12 CYS 56 HB3 0.05 0.18 0.02 -0.04 2.97 3.18 1cl4A12 LYS 57 H -0.01 0.03 0.11 -0.55 8.42 8.00 1cl4A12 LYS 57 HA -0.04 0.10 0.39 -0.75 4.32 4.01 1cl4A12 LYS 57 HB2 -0.02 0.02 0.16 -0.04 1.87 1.98 1cl4A12 LYS 57 HB3 -0.01 0.16 -0.07 -0.04 1.79 1.83 1cl4A12 LYS 57 HG2 -0.01 -0.20 -0.18 -0.04 1.46 1.03 1cl4A12 LYS 57 HG3 -0.01 0.09 -0.14 -0.04 1.46 1.35 1cl4A12 LYS 57 HD2 0.00 0.03 -0.17 -0.04 1.69 1.50 1cl4A12 LYS 57 HD3 0.00 -0.00 -0.17 -0.04 1.68 1.47 1cl4A12 LYS 57 HE2 0.00 0.14 -0.18 -0.04 2.99 2.91 1cl4A12 LYS 57 HE3 0.00 -0.05 -0.10 -0.04 2.99 2.80 1cl4A12 ARG 58 H -0.03 0.01 0.06 -0.55 8.46 7.95 1cl4A12 ARG 58 HA -0.06 0.27 0.88 -0.75 4.34 4.68 1cl4A12 ARG 58 HB2 -0.01 -0.12 0.01 -0.04 1.90 1.74 1cl4A12 ARG 58 HB3 -0.00 0.03 0.21 -0.04 1.80 1.99 1cl4A12 ARG 58 HG2 -0.08 0.07 0.12 -0.04 1.67 1.73 1cl4A12 ARG 58 HG3 -0.05 -0.00 -0.02 -0.04 1.67 1.55 1cl4A12 ARG 58 HD2 -0.03 -0.00 -0.01 -0.04 3.22 3.14 1cl4A12 ARG 58 HD3 -0.02 -0.01 0.06 -0.04 3.22 3.21 1cl4A12 GLY 59 H -0.09 0.15 -0.18 -0.55 8.43 7.76 1cl4A12 GLY 59 HA2 -0.01 0.09 0.43 -0.51 4.01 4.01 1cl4A12 GLY 59 HA3 0.09 -0.02 0.39 -0.51 4.01 3.95 1cl4A12 LYS 60 H -0.18 0.09 -0.04 -0.55 8.42 7.74 1cl4A12 LYS 60 HA -0.16 -0.13 0.02 -0.75 4.32 3.30 1cl4A12 LYS 60 HB2 -0.04 -0.01 -0.33 -0.04 1.87 1.45 1cl4A12 LYS 60 HB3 -0.06 0.01 0.12 -0.04 1.79 1.82 1cl4A12 LYS 60 HG2 0.06 0.09 0.00 -0.04 1.46 1.57 1cl4A12 LYS 60 HG3 0.04 -0.30 -0.12 -0.04 1.46 1.05 1cl4A12 LYS 60 HD2 0.02 -0.09 0.08 -0.04 1.69 1.66 1cl4A12 LYS 60 HD3 -0.02 0.16 0.07 -0.04 1.68 1.86 1cl4A12 LYS 60 HE2 0.01 0.01 -0.03 -0.04 2.99 2.93 1cl4A12 LYS 60 HE3 0.03 0.00 0.00 -0.04 2.99 2.98 1cl4A12 HIS 61 H -0.60 0.44 -0.28 -0.55 8.41 7.43 1cl4A12 HIS 61 HA -2.51 0.05 0.32 -0.75 4.63 1.74 1cl4A12 HIS 61 HB2 -0.86 0.01 0.24 -0.04 3.26 2.61 1cl4A12 HIS 61 HB3 -0.73 0.13 0.09 -0.04 3.20 2.64 1cl4A12 HIS 61 HD2 -0.22 0.04 -0.19 -0.04 6.97 6.56 1cl4A12 HIS 61 HE1 -0.06 -0.06 -0.01 -0.04 7.75 7.57 1cl4A12 TRP 62 H -1.26 0.18 0.08 -0.55 7.97 6.42 1cl4A12 TRP 62 HA 0.06 0.17 0.88 -0.75 4.62 4.98 1cl4A12 TRP 62 HB2 0.04 -0.10 -0.05 -0.04 3.23 3.07 1cl4A12 TRP 62 HB3 0.03 0.05 0.07 -0.04 3.23 3.34 1cl4A12 TRP 62 HD1 0.03 -0.03 0.00 -0.04 7.22 7.18 1cl4A12 TRP 62 HE1 0.02 0.04 0.01 -0.04 10.20 10.23 1cl4A12 TRP 62 HE3 0.01 0.22 -0.90 -0.04 7.59 6.88 1cl4A12 TRP 62 HZ2 0.02 -0.00 -0.02 -0.04 7.44 7.40 1cl4A12 TRP 62 HZ3 -0.02 0.12 -0.87 -0.04 7.13 6.32 1cl4A12 TRP 62 HH2 0.01 0.38 -0.22 -0.04 7.19 7.31 1cl4A12 ALA 63 H 0.24 0.16 0.05 -0.55 8.40 8.31 1cl4A12 ALA 63 HA 0.10 0.05 0.22 -0.75 4.34 3.95 1cl4A12 ALA 63 HB3 0.09 0.02 0.05 -0.04 1.41 1.52 1cl4A12 ASN 64 H 0.14 0.04 -0.16 -0.55 8.53 8.00 1cl4A12 ASN 64 HA 0.04 0.04 0.35 -0.75 4.76 4.44 1cl4A12 ASN 64 HB2 0.17 -0.09 0.04 -0.04 2.88 2.96 1cl4A12 ASN 64 HB3 0.07 0.05 0.00 -0.04 2.79 2.88 1cl4A12 ASN 64 HD21 0.04 0.05 0.05 -0.04 7.03 7.12 1cl4A12 ASN 64 HD22 0.05 0.01 0.02 -0.04 7.74 7.77 1cl4A12 GLU 65 H 0.03 -0.04 -0.41 -0.55 8.60 7.63 1cl4A12 GLU 65 HA -0.13 0.17 0.81 -0.75 4.29 4.38 1cl4A12 GLU 65 HB2 -0.13 -0.02 0.04 -0.04 2.09 1.94 1cl4A12 GLU 65 HB3 -0.42 -0.14 0.18 -0.04 1.99 1.57 1cl4A12 GLU 65 HG2 -0.45 -0.04 0.20 -0.04 2.34 2.01 1cl4A12 GLU 65 HG3 -0.27 0.05 0.04 -0.04 2.34 2.12 1cl4A12 CYS 66 H -0.10 0.51 -0.26 -0.55 8.50 8.10 1cl4A12 CYS 66 HA -0.78 0.08 0.83 -0.75 4.58 3.96 1cl4A12 CYS 66 HB2 0.24 -0.06 -0.63 -0.04 2.97 2.48 1cl4A12 CYS 66 HB3 0.04 0.12 0.01 -0.04 2.97 3.10 1cl4A12 LYS 67 H -0.22 0.25 0.11 -0.55 8.42 8.01 1cl4A12 LYS 67 HA -0.05 0.08 0.56 -0.75 4.32 4.15 1cl4A12 LYS 67 HB2 -0.07 -0.06 0.03 -0.04 1.87 1.73 1cl4A12 LYS 67 HB3 -0.11 0.15 -0.11 -0.04 1.79 1.67 1cl4A12 LYS 67 HG2 -0.31 -0.04 -0.15 -0.04 1.46 0.92 1cl4A12 LYS 67 HG3 -0.12 -0.00 -0.06 -0.04 1.46 1.24 1cl4A12 LYS 67 HD2 -0.09 -0.01 -0.06 -0.04 1.69 1.49 1cl4A12 LYS 67 HD3 -0.15 0.03 -0.11 -0.04 1.68 1.40 1cl4A12 LYS 67 HE2 -0.12 0.01 -0.04 -0.04 2.99 2.80 1cl4A12 LYS 67 HE3 -0.10 -0.00 -0.04 -0.04 2.99 2.82 1cl4A12 SER 68 H -0.01 0.18 0.02 -0.55 8.46 8.11 1cl4A12 SER 68 HA 0.01 0.18 0.60 -0.75 4.49 4.52 1cl4A12 SER 68 HB2 0.02 0.02 -0.05 -0.04 3.95 3.91 1cl4A12 SER 68 HB3 0.01 -0.16 0.05 -0.04 3.93 3.79 1cl4A12 LYS 69 H -0.01 0.17 -0.04 -0.55 8.42 7.98 1cl4A12 LYS 69 HA -0.01 0.07 0.42 -0.75 4.32 4.05 1cl4A12 LYS 69 HB2 -0.01 -0.02 0.16 -0.04 1.87 1.96 1cl4A12 LYS 69 HB3 -0.01 0.06 0.08 -0.04 1.79 1.89 1cl4A12 LYS 69 HG2 -0.01 0.03 0.00 -0.04 1.46 1.44 1cl4A12 LYS 69 HG3 -0.01 0.04 -0.01 -0.04 1.46 1.44 1cl4A12 LYS 69 HD2 -0.02 -0.13 -0.03 -0.04 1.69 1.47 1cl4A12 LYS 69 HD3 -0.02 0.02 0.01 -0.04 1.68 1.65 1cl4A12 LYS 69 HE2 -0.01 0.03 -0.03 -0.04 2.99 2.94 1cl4A12 LYS 69 HE3 -0.02 -0.00 -0.01 -0.04 2.99 2.91 1cl4A12 THR 70 H 0.00 0.18 0.22 -0.55 8.28 8.14 1cl4A12 THR 70 HA 0.00 0.23 0.85 -0.75 4.39 4.72 1cl4A12 THR 70 HB 0.01 -0.03 -0.15 -0.04 4.32 4.11 1cl4A12 THR 70 HG23 0.01 0.03 -0.48 -0.04 1.22 0.73 1cl4A12 ASP 71 H 0.00 -0.07 0.04 -0.55 8.40 7.83 1cl4A12 ASP 71 HA 0.00 0.30 0.91 -0.75 4.63 5.09 1cl4A12 ASP 71 HB2 0.01 -0.06 0.09 -0.04 2.71 2.70 1cl4A12 ASP 71 HB3 0.00 -0.05 0.15 -0.04 2.70 2.77 1cl4A12 ASN 72 H 0.00 0.05 0.16 -0.55 8.53 8.20 1cl4A12 ASN 72 HA 0.00 0.24 0.77 -0.75 4.76 5.02 1cl4A12 ASN 72 HB2 0.00 0.02 0.18 -0.04 2.88 3.04 1cl4A12 ASN 72 HB3 0.00 0.06 -0.13 -0.04 2.79 2.68 1cl4A12 ASN 72 HD21 0.00 0.02 0.02 -0.04 7.03 7.03 1cl4A12 ASN 72 HD22 0.00 -0.00 -0.05 -0.04 7.74 7.65 1cl4A12 GLN 73 H 0.00 -0.09 0.07 -0.55 8.47 7.90 1cl4A12 GLN 73 HA 0.00 0.29 0.78 -0.75 4.36 4.68 1cl4A12 GLN 73 HB2 0.01 0.04 -0.12 -0.04 2.15 2.04 1cl4A12 GLN 73 HB3 0.01 -0.19 0.18 -0.04 2.02 1.98 1cl4A12 GLN 73 HG2 0.01 -0.05 0.10 -0.04 2.40 2.42 1cl4A12 GLN 73 HG3 0.01 0.11 0.14 -0.04 2.39 2.61 1cl4A12 GLN 73 HE21 0.00 0.10 0.07 -0.04 6.97 7.10 1cl4A12 GLN 73 HE22 0.00 0.01 0.00 -0.04 7.69 7.66 1cl4A12 GLY 74 H 0.01 0.08 0.17 -0.55 8.43 8.15 1cl4A12 GLY 74 HA2 0.01 0.23 0.89 -0.51 4.01 4.63 1cl4A12 GLY 74 HA3 0.01 0.05 0.24 -0.51 4.01 3.80 1cl4A12 ASN 75 H 0.01 -0.12 0.11 -0.55 8.53 7.99 1cl4A12 ASN 75 HA 0.02 0.18 0.87 -0.75 4.76 5.08 1cl4A12 ASN 75 HB2 0.01 -0.04 0.11 -0.04 2.88 2.92 1cl4A12 ASN 75 HB3 0.02 0.17 0.21 -0.04 2.79 3.14 1cl4A12 ASN 75 HD21 0.01 -0.22 -0.03 -0.04 7.03 6.75 1cl4A12 ASN 75 HD22 0.02 0.07 -0.18 -0.04 7.74 7.60 1cl4A12 PRO 76 HA 0.01 0.20 0.49 -0.51 4.44 4.62 1cl4A12 PRO 76 HB2 0.01 0.12 0.03 -0.04 2.28 2.40 1cl4A12 PRO 76 HB3 0.01 -0.00 0.08 -0.04 2.02 2.06 1cl4A12 PRO 76 HG2 0.01 -0.02 -0.03 -0.04 2.03 1.95 1cl4A12 PRO 76 HG3 0.01 -0.27 0.05 -0.04 2.03 1.77 1cl4A12 PRO 76 HD2 0.01 0.31 -0.27 -0.04 3.68 3.68 1cl4A12 PRO 76 HD3 0.01 -0.24 -0.13 -0.04 3.65 3.25 1cl4A12 ILE 77 H 0.01 -0.10 -0.93 -0.55 8.25 6.68 1cl4A12 ILE 77 HA 0.00 -0.00 0.23 -0.75 4.18 3.66 1cl4A12 ILE 77 HB 0.00 0.10 -0.13 -0.04 1.89 1.82 1cl4A12 ILE 77 HG12 0.01 0.03 -0.07 -0.04 1.49 1.42 1cl4A12 ILE 77 HG13 0.00 -0.35 0.02 -0.04 1.21 0.85 1cl4A12 ILE 77 HG23 -0.01 0.01 -0.16 -0.04 0.93 0.72 1cl4A12 ILE 77 HD13 0.01 0.04 -0.11 -0.04 0.88 0.77 1cl4A12 PRO 78 HA 0.02 0.17 0.49 -0.51 4.44 4.62 1cl4A12 PRO 78 HB2 0.07 -0.11 0.09 -0.04 2.28 2.29 1cl4A12 PRO 78 HB3 0.03 0.07 0.12 -0.04 2.02 2.21 1cl4A12 PRO 78 HG2 0.05 -0.06 0.02 -0.04 2.03 2.00 1cl4A12 PRO 78 HG3 0.04 0.08 0.06 -0.04 2.03 2.17 1cl4A12 PRO 78 HD2 -0.00 0.07 0.13 -0.04 3.68 3.83 1cl4A12 PRO 78 HD3 0.01 0.13 0.13 -0.04 3.65 3.88 1cl4A12 PRO 79 HA 0.03 0.15 0.41 -0.51 4.44 4.53 1cl4A12 PRO 79 HB2 0.03 0.03 0.07 -0.04 2.28 2.37 1cl4A12 PRO 79 HB3 0.02 0.03 0.10 -0.04 2.02 2.13 1cl4A12 PRO 79 HG2 0.03 0.02 -0.00 -0.04 2.03 2.04 1cl4A12 PRO 79 HG3 0.02 0.04 0.06 -0.04 2.03 2.11 1cl4A12 PRO 79 HD2 0.04 0.07 0.18 -0.04 3.68 3.93 1cl4A12 PRO 79 HD3 0.03 0.17 0.20 -0.04 3.65 4.01 1cl4A12 HIS 80 H 0.11 -0.03 -0.69 -0.55 8.41 7.26 1cl4A12 HIS 80 HA 0.00 0.15 0.39 -0.75 4.63 4.41 1cl4A12 HIS 80 HB2 0.00 -0.01 -0.01 -0.04 3.26 3.20 1cl4A12 HIS 80 HB3 0.00 0.01 0.01 -0.04 3.20 3.18 1cl4A12 HIS 80 HD2 0.00 -0.00 0.01 -0.04 6.97 6.93 1cl4A12 HIS 80 HE1 0.00 -0.01 0.01 -0.04 7.75 7.71