============================================================================= 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 41.060 -2.348 3.472 -99.200 -91.000 TRP 14 1.040 47.107 -0.680 6.567 -99.200 -91.000 TRP6 14 1.020 47.490 -2.565 5.131 -99.200 -91.000 HIS 32 0.900 32.018 -21.528 3.170 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1cl4A4 VAL 49 H 0.25 0.12 0.01 -0.55 8.24 8.07 1cl4A4 VAL 49 HA 0.01 -0.08 0.21 -0.75 4.13 3.52 1cl4A4 VAL 49 HB -0.21 -0.03 -0.01 -0.04 2.12 1.83 1cl4A4 VAL 49 HG13 -0.05 -0.02 0.01 -0.04 0.97 0.88 1cl4A4 VAL 49 HG23 -0.16 -0.02 0.05 -0.04 0.95 0.78 1cl4A4 PRO 50 HA -0.11 0.08 0.35 -0.51 4.44 4.25 1cl4A4 PRO 50 HB2 -0.27 0.07 0.01 -0.04 2.28 2.05 1cl4A4 PRO 50 HB3 -0.38 0.02 0.07 -0.04 2.02 1.70 1cl4A4 PRO 50 HG2 -4.64 0.02 -0.05 -0.04 2.03 -2.69 1cl4A4 PRO 50 HG3 -1.28 0.03 0.03 -0.04 2.03 0.77 1cl4A4 PRO 50 HD2 -0.87 -0.04 0.13 -0.04 3.68 2.86 1cl4A4 PRO 50 HD3 -0.58 0.13 0.13 -0.04 3.65 3.28 1cl4A4 GLY 51 H 0.15 0.04 0.01 -0.55 8.43 8.09 1cl4A4 GLY 51 HA2 0.28 0.31 0.72 -0.51 4.01 4.80 1cl4A4 GLY 51 HA3 0.12 -0.02 0.34 -0.51 4.01 3.94 1cl4A4 LEU 52 H 0.03 0.15 0.14 -0.55 8.37 8.15 1cl4A4 LEU 52 HA -0.06 0.45 0.66 -0.75 4.35 4.63 1cl4A4 LEU 52 HB2 -0.01 -0.00 0.14 -0.04 1.64 1.73 1cl4A4 LEU 52 HB3 0.00 -0.16 0.03 -0.04 1.64 1.47 1cl4A4 LEU 52 HG -0.05 0.04 -0.04 -0.04 1.64 1.55 1cl4A4 LEU 52 HD13 -0.01 0.01 0.04 -0.04 0.93 0.93 1cl4A4 LEU 52 HD23 -0.04 -0.08 -0.24 -0.04 0.89 0.49 1cl4A4 CYS 53 H 0.02 -0.04 -0.19 -0.55 8.50 7.75 1cl4A4 CYS 53 HA 0.09 0.56 0.60 -0.75 4.58 5.07 1cl4A4 CYS 53 HB2 -0.80 0.05 0.55 -0.04 2.97 2.72 1cl4A4 CYS 53 HB3 -0.18 -0.14 -0.18 -0.04 2.97 2.43 1cl4A4 PRO 54 HA 0.05 0.15 0.45 -0.51 4.44 4.57 1cl4A4 PRO 54 HB2 0.06 0.03 0.14 -0.04 2.28 2.47 1cl4A4 PRO 54 HB3 0.05 0.02 0.13 -0.04 2.02 2.18 1cl4A4 PRO 54 HG2 0.16 -0.11 0.08 -0.04 2.03 2.12 1cl4A4 PRO 54 HG3 0.12 0.02 0.09 -0.04 2.03 2.23 1cl4A4 PRO 54 HD2 0.25 0.16 0.38 -0.04 3.68 4.43 1cl4A4 PRO 54 HD3 0.28 0.15 0.22 -0.04 3.65 4.26 1cl4A4 ARG 55 H 0.07 -0.05 -0.77 -0.55 8.46 7.15 1cl4A4 ARG 55 HA 0.05 0.21 0.91 -0.75 4.34 4.75 1cl4A4 ARG 55 HB2 0.11 -0.09 -0.10 -0.04 1.90 1.78 1cl4A4 ARG 55 HB3 0.07 0.04 -0.13 -0.04 1.80 1.75 1cl4A4 ARG 55 HG2 0.05 0.07 0.04 -0.04 1.67 1.79 1cl4A4 ARG 55 HG3 0.07 -0.06 -0.09 -0.04 1.67 1.55 1cl4A4 ARG 55 HD2 0.06 -0.09 -0.03 -0.04 3.22 3.11 1cl4A4 ARG 55 HD3 0.06 0.03 -0.10 -0.04 3.22 3.17 1cl4A4 CYS 56 H 0.05 -0.07 -0.08 -0.55 8.50 7.85 1cl4A4 CYS 56 HA 0.03 0.26 0.86 -0.75 4.58 4.97 1cl4A4 CYS 56 HB2 0.04 -0.04 0.21 -0.04 2.97 3.13 1cl4A4 CYS 56 HB3 0.07 0.12 0.02 -0.04 2.97 3.13 1cl4A4 LYS 57 H 0.01 0.01 0.15 -0.55 8.42 8.04 1cl4A4 LYS 57 HA -0.02 0.13 0.42 -0.75 4.32 4.10 1cl4A4 LYS 57 HB2 0.01 -0.02 -0.23 -0.04 1.87 1.59 1cl4A4 LYS 57 HB3 -0.00 0.00 0.14 -0.04 1.79 1.90 1cl4A4 LYS 57 HG2 -0.00 -0.02 0.18 -0.04 1.46 1.58 1cl4A4 LYS 57 HG3 0.01 0.14 -0.20 -0.04 1.46 1.37 1cl4A4 LYS 57 HD2 0.00 -0.03 0.00 -0.04 1.69 1.63 1cl4A4 LYS 57 HD3 0.01 -0.04 0.00 -0.04 1.68 1.60 1cl4A4 LYS 57 HE2 0.02 0.04 -0.15 -0.04 2.99 2.85 1cl4A4 LYS 57 HE3 0.02 -0.06 -0.06 -0.04 2.99 2.85 1cl4A4 ARG 58 H -0.00 -0.02 0.16 -0.55 8.46 8.04 1cl4A4 ARG 58 HA -0.00 0.27 0.92 -0.75 4.34 4.77 1cl4A4 ARG 58 HB2 0.02 -0.11 -0.01 -0.04 1.90 1.76 1cl4A4 ARG 58 HB3 0.03 0.00 0.09 -0.04 1.80 1.87 1cl4A4 ARG 58 HG2 0.00 0.10 0.05 -0.04 1.67 1.78 1cl4A4 ARG 58 HG3 0.01 0.01 -0.02 -0.04 1.67 1.63 1cl4A4 ARG 58 HD2 0.01 -0.04 0.09 -0.04 3.22 3.24 1cl4A4 ARG 58 HD3 0.00 0.03 0.20 -0.04 3.22 3.41 1cl4A4 GLY 59 H -0.08 0.10 -0.04 -0.55 8.43 7.85 1cl4A4 GLY 59 HA2 -0.00 0.14 0.62 -0.51 4.01 4.26 1cl4A4 GLY 59 HA3 0.08 -0.03 0.36 -0.51 4.01 3.90 1cl4A4 LYS 60 H -0.13 0.10 -0.03 -0.55 8.42 7.81 1cl4A4 LYS 60 HA -0.17 -0.04 0.01 -0.75 4.32 3.37 1cl4A4 LYS 60 HB2 -0.06 0.01 0.13 -0.04 1.87 1.91 1cl4A4 LYS 60 HB3 0.00 -0.11 -0.05 -0.04 1.79 1.59 1cl4A4 LYS 60 HG2 -0.04 0.13 -0.34 -0.04 1.46 1.17 1cl4A4 LYS 60 HG3 -0.04 -0.12 -0.49 -0.04 1.46 0.77 1cl4A4 LYS 60 HD2 -0.00 0.01 -0.03 -0.04 1.69 1.62 1cl4A4 LYS 60 HD3 0.00 -0.02 -0.04 -0.04 1.68 1.58 1cl4A4 LYS 60 HE2 -0.01 -0.00 -0.07 -0.04 2.99 2.88 1cl4A4 LYS 60 HE3 -0.00 -0.01 -0.04 -0.04 2.99 2.90 1cl4A4 HIS 61 H -0.59 0.41 -0.29 -0.55 8.41 7.40 1cl4A4 HIS 61 HA -2.27 0.05 0.34 -0.75 4.63 2.00 1cl4A4 HIS 61 HB2 -0.84 0.05 0.26 -0.04 3.26 2.69 1cl4A4 HIS 61 HB3 -0.72 0.12 0.07 -0.04 3.20 2.63 1cl4A4 HIS 61 HD2 -0.20 0.01 -0.19 -0.04 6.97 6.54 1cl4A4 HIS 61 HE1 -0.05 0.00 0.09 -0.04 7.75 7.74 1cl4A4 TRP 62 H -1.22 0.19 0.09 -0.55 7.97 6.48 1cl4A4 TRP 62 HA 0.06 0.17 0.83 -0.75 4.62 4.93 1cl4A4 TRP 62 HB2 0.04 -0.10 -0.05 -0.04 3.23 3.08 1cl4A4 TRP 62 HB3 0.03 0.04 0.09 -0.04 3.23 3.34 1cl4A4 TRP 62 HD1 0.03 -0.02 -0.03 -0.04 7.22 7.16 1cl4A4 TRP 62 HE1 0.03 0.04 0.00 -0.04 10.20 10.22 1cl4A4 TRP 62 HE3 0.02 0.19 -0.91 -0.04 7.59 6.84 1cl4A4 TRP 62 HZ2 0.02 0.01 -0.02 -0.04 7.44 7.41 1cl4A4 TRP 62 HZ3 -0.01 0.08 -0.88 -0.04 7.13 6.27 1cl4A4 TRP 62 HH2 0.01 0.38 -0.22 -0.04 7.19 7.32 1cl4A4 ALA 63 H 0.26 0.16 0.08 -0.55 8.40 8.35 1cl4A4 ALA 63 HA 0.11 0.09 0.31 -0.75 4.34 4.09 1cl4A4 ALA 63 HB3 0.09 0.01 0.07 -0.04 1.41 1.54 1cl4A4 ASN 64 H 0.14 0.08 -0.03 -0.55 8.53 8.17 1cl4A4 ASN 64 HA 0.05 0.05 0.32 -0.75 4.76 4.43 1cl4A4 ASN 64 HB2 0.17 -0.07 0.02 -0.04 2.88 2.95 1cl4A4 ASN 64 HB3 0.08 0.06 -0.02 -0.04 2.79 2.88 1cl4A4 ASN 64 HD21 0.10 -0.12 0.08 -0.04 7.03 7.05 1cl4A4 ASN 64 HD22 0.06 0.04 0.03 -0.04 7.74 7.83 1cl4A4 GLU 65 H 0.06 -0.06 -1.25 -0.55 8.60 6.80 1cl4A4 GLU 65 HA -0.10 0.18 0.82 -0.75 4.29 4.43 1cl4A4 GLU 65 HB2 -0.06 -0.02 -0.13 -0.04 2.09 1.84 1cl4A4 GLU 65 HB3 -0.31 -0.13 0.10 -0.04 1.99 1.61 1cl4A4 GLU 65 HG2 -0.31 0.02 0.07 -0.04 2.34 2.07 1cl4A4 GLU 65 HG3 -0.15 0.02 0.04 -0.04 2.34 2.21 1cl4A4 CYS 66 H -0.09 0.38 0.05 -0.55 8.50 8.29 1cl4A4 CYS 66 HA -0.77 0.11 0.91 -0.75 4.58 4.08 1cl4A4 CYS 66 HB2 0.25 0.03 -0.40 -0.04 2.97 2.82 1cl4A4 CYS 66 HB3 0.05 -0.00 0.08 -0.04 2.97 3.05 1cl4A4 LYS 67 H -0.24 0.26 0.18 -0.55 8.42 8.06 1cl4A4 LYS 67 HA -0.05 0.08 0.51 -0.75 4.32 4.11 1cl4A4 LYS 67 HB2 -0.19 0.03 -0.37 -0.04 1.87 1.29 1cl4A4 LYS 67 HB3 -0.10 -0.02 -0.08 -0.04 1.79 1.55 1cl4A4 LYS 67 HG2 -0.06 -0.02 0.01 -0.04 1.46 1.35 1cl4A4 LYS 67 HG3 -0.05 -0.09 0.14 -0.04 1.46 1.42 1cl4A4 LYS 67 HD2 -0.05 -0.04 0.02 -0.04 1.69 1.57 1cl4A4 LYS 67 HD3 -0.08 0.33 0.13 -0.04 1.68 2.01 1cl4A4 LYS 67 HE2 -0.12 -0.05 -0.12 -0.04 2.99 2.66 1cl4A4 LYS 67 HE3 -0.07 -0.03 -0.04 -0.04 2.99 2.81 1cl4A4 SER 68 H -0.01 0.16 0.04 -0.55 8.46 8.10 1cl4A4 SER 68 HA 0.02 0.12 0.41 -0.75 4.49 4.29 1cl4A4 SER 68 HB2 0.04 0.03 -0.40 -0.04 3.95 3.58 1cl4A4 SER 68 HB3 0.02 -0.13 0.10 -0.04 3.93 3.89 1cl4A4 LYS 69 H -0.00 0.15 0.02 -0.55 8.42 8.03 1cl4A4 LYS 69 HA -0.00 0.08 0.38 -0.75 4.32 4.03 1cl4A4 LYS 69 HB2 -0.00 0.03 0.19 -0.04 1.87 2.04 1cl4A4 LYS 69 HB3 -0.01 0.06 0.04 -0.04 1.79 1.84 1cl4A4 LYS 69 HG2 -0.01 -0.04 0.04 -0.04 1.46 1.40 1cl4A4 LYS 69 HG3 -0.02 -0.01 0.07 -0.04 1.46 1.47 1cl4A4 LYS 69 HD2 -0.01 0.00 0.01 -0.04 1.69 1.65 1cl4A4 LYS 69 HD3 -0.01 0.04 -0.00 -0.04 1.68 1.67 1cl4A4 LYS 69 HE2 -0.01 0.01 -0.01 -0.04 2.99 2.94 1cl4A4 LYS 69 HE3 -0.01 0.02 -0.02 -0.04 2.99 2.93 1cl4A4 THR 70 H 0.00 0.15 0.27 -0.55 8.28 8.15 1cl4A4 THR 70 HA 0.01 0.23 0.85 -0.75 4.39 4.73 1cl4A4 THR 70 HB 0.01 -0.01 -0.16 -0.04 4.32 4.12 1cl4A4 THR 70 HG23 0.01 -0.02 -0.53 -0.04 1.22 0.64 1cl4A4 ASP 71 H 0.00 -0.09 0.03 -0.55 8.40 7.80 1cl4A4 ASP 71 HA 0.00 0.27 0.84 -0.75 4.63 4.99 1cl4A4 ASP 71 HB2 0.01 0.15 -0.16 -0.04 2.71 2.67 1cl4A4 ASP 71 HB3 0.01 -0.30 0.17 -0.04 2.70 2.54 1cl4A4 ASN 72 H 0.00 -0.11 0.19 -0.55 8.53 8.06 1cl4A4 ASN 72 HA 0.00 0.27 0.88 -0.75 4.76 5.15 1cl4A4 ASN 72 HB2 0.00 0.02 -0.15 -0.04 2.88 2.71 1cl4A4 ASN 72 HB3 0.00 -0.04 -0.01 -0.04 2.79 2.70 1cl4A4 ASN 72 HD21 0.00 -0.04 -0.10 -0.04 7.03 6.85 1cl4A4 ASN 72 HD22 0.00 0.00 0.01 -0.04 7.74 7.72 1cl4A4 GLN 73 H 0.00 -0.17 0.11 -0.55 8.47 7.87 1cl4A4 GLN 73 HA 0.00 0.33 0.93 -0.75 4.36 4.86 1cl4A4 GLN 73 HB2 0.01 -0.05 0.17 -0.04 2.15 2.23 1cl4A4 GLN 73 HB3 0.01 -0.05 0.21 -0.04 2.02 2.15 1cl4A4 GLN 73 HG2 0.00 -0.05 -0.31 -0.04 2.40 2.00 1cl4A4 GLN 73 HG3 0.00 0.04 -0.02 -0.04 2.39 2.37 1cl4A4 GLN 73 HE21 0.00 0.21 -0.08 -0.04 6.97 7.06 1cl4A4 GLN 73 HE22 -0.00 -0.02 0.03 -0.04 7.69 7.66 1cl4A4 GLY 74 H 0.01 0.06 0.17 -0.55 8.43 8.12 1cl4A4 GLY 74 HA2 0.01 0.25 0.83 -0.51 4.01 4.58 1cl4A4 GLY 74 HA3 0.01 0.05 0.22 -0.51 4.01 3.77 1cl4A4 ASN 75 H 0.01 -0.13 0.10 -0.55 8.53 7.97 1cl4A4 ASN 75 HA 0.02 0.22 0.88 -0.75 4.76 5.13 1cl4A4 ASN 75 HB2 0.02 -0.08 0.09 -0.04 2.88 2.87 1cl4A4 ASN 75 HB3 0.02 0.11 0.22 -0.04 2.79 3.10 1cl4A4 ASN 75 HD21 0.02 -0.26 -0.38 -0.04 7.03 6.37 1cl4A4 ASN 75 HD22 0.03 0.02 -0.28 -0.04 7.74 7.47 1cl4A4 PRO 76 HA 0.01 0.19 0.47 -0.51 4.44 4.60 1cl4A4 PRO 76 HB2 0.01 0.17 0.02 -0.04 2.28 2.44 1cl4A4 PRO 76 HB3 0.01 -0.05 0.09 -0.04 2.02 2.03 1cl4A4 PRO 76 HG2 0.01 0.04 -0.04 -0.04 2.03 2.00 1cl4A4 PRO 76 HG3 0.01 -0.32 0.04 -0.04 2.03 1.72 1cl4A4 PRO 76 HD2 0.01 0.35 -0.35 -0.04 3.68 3.66 1cl4A4 PRO 76 HD3 0.01 -0.25 -0.20 -0.04 3.65 3.17 1cl4A4 ILE 77 H 0.02 -0.09 -0.97 -0.55 8.25 6.66 1cl4A4 ILE 77 HA 0.01 0.06 0.25 -0.75 4.18 3.75 1cl4A4 ILE 77 HB 0.02 0.06 -0.14 -0.04 1.89 1.78 1cl4A4 ILE 77 HG12 0.02 0.03 -0.07 -0.04 1.49 1.44 1cl4A4 ILE 77 HG13 0.02 -0.32 0.04 -0.04 1.21 0.90 1cl4A4 ILE 77 HG23 0.01 0.01 -0.18 -0.04 0.93 0.73 1cl4A4 ILE 77 HD13 0.02 0.04 -0.13 -0.04 0.88 0.77 1cl4A4 PRO 78 HA 0.02 0.07 0.50 -0.51 4.44 4.52 1cl4A4 PRO 78 HB2 0.03 0.15 -0.02 -0.04 2.28 2.39 1cl4A4 PRO 78 HB3 0.02 -0.03 0.10 -0.04 2.02 2.06 1cl4A4 PRO 78 HG2 0.02 0.04 0.06 -0.04 2.03 2.10 1cl4A4 PRO 78 HG3 0.01 0.01 0.07 -0.04 2.03 2.08 1cl4A4 PRO 78 HD2 0.01 0.03 0.15 -0.04 3.68 3.84 1cl4A4 PRO 78 HD3 0.01 0.14 0.18 -0.04 3.65 3.94 1cl4A4 PRO 79 HA 0.05 0.05 0.44 -0.51 4.44 4.47 1cl4A4 PRO 79 HB2 0.08 -0.03 -0.03 -0.04 2.28 2.26 1cl4A4 PRO 79 HB3 0.04 0.02 0.07 -0.04 2.02 2.11 1cl4A4 PRO 79 HG2 0.02 -0.01 0.05 -0.04 2.03 2.05 1cl4A4 PRO 79 HG3 0.02 0.02 0.07 -0.04 2.03 2.09 1cl4A4 PRO 79 HD2 0.03 0.07 0.21 -0.04 3.68 3.95 1cl4A4 PRO 79 HD3 0.02 0.21 0.24 -0.04 3.65 4.08 1cl4A4 HIS 80 H 0.10 0.03 0.06 -0.55 8.41 8.06 1cl4A4 HIS 80 HA 0.00 0.01 0.20 -0.75 4.63 4.09 1cl4A4 HIS 80 HB2 0.00 0.01 -0.56 -0.04 3.26 2.67 1cl4A4 HIS 80 HB3 0.00 0.03 0.10 -0.04 3.20 3.29 1cl4A4 HIS 80 HD2 0.00 -0.02 -0.01 -0.04 6.97 6.89 1cl4A4 HIS 80 HE1 0.00 -0.01 0.00 -0.04 7.75 7.70