============================================================================= 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. TYR 1 0.840 -8.325 -2.969 -1.843 -99.200 -91.000 TRP 5 1.040 -0.053 6.936 1.984 -99.200 -91.000 TRP6 5 1.020 1.453 8.699 1.906 -99.200 -91.000 PHE 20 1.000 21.229 11.582 -10.405 -99.200 -91.000 HIS 22 0.900 16.674 19.317 -12.139 -99.200 -91.000 PHE 23 1.000 23.228 19.818 -10.220 -99.200 -91.000 HIS 29 0.900 20.177 22.421 -22.210 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1bdeA4 TYR 50 H -0.41 0.18 0.07 -0.55 8.29 7.59 1bdeA4 TYR 50 HA 0.02 0.04 0.26 -0.75 4.56 4.13 1bdeA4 TYR 50 HB2 0.03 -0.05 0.09 -0.04 3.06 3.09 1bdeA4 TYR 50 HB3 0.03 0.03 -0.00 -0.04 2.98 3.00 1bdeA4 TYR 50 HD2 0.02 -0.01 0.05 -0.04 7.15 7.16 1bdeA4 TYR 50 HE2 0.01 0.02 0.02 -0.04 6.85 6.86 1bdeA4 GLY 51 H 0.18 0.27 0.09 -0.55 8.43 8.42 1bdeA4 GLY 51 HA2 0.17 0.14 0.42 -0.51 4.01 4.23 1bdeA4 GLY 51 HA3 0.15 0.07 0.39 -0.51 4.01 4.11 1bdeA4 ASP 52 H 0.05 0.14 -1.23 -0.55 8.40 6.81 1bdeA4 ASP 52 HA 0.01 0.03 0.29 -0.75 4.63 4.21 1bdeA4 ASP 52 HB2 -0.02 0.03 0.08 -0.04 2.71 2.77 1bdeA4 ASP 52 HB3 -0.03 0.06 -0.02 -0.04 2.70 2.67 1bdeA4 THR 53 H -0.03 0.20 -0.13 -0.55 8.28 7.77 1bdeA4 THR 53 HA -0.12 0.08 0.41 -0.75 4.39 4.00 1bdeA4 THR 53 HB -0.30 0.01 0.03 -0.04 4.32 4.02 1bdeA4 THR 53 HG23 -0.29 0.02 0.03 -0.04 1.22 0.94 1bdeA4 TRP 54 H 0.09 0.28 -0.14 -0.55 7.97 7.66 1bdeA4 TRP 54 HA 0.01 0.16 0.73 -0.75 4.62 4.76 1bdeA4 TRP 54 HB2 0.01 -0.00 0.20 -0.04 3.23 3.40 1bdeA4 TRP 54 HB3 0.01 0.02 -0.02 -0.04 3.23 3.20 1bdeA4 TRP 54 HD1 0.01 -0.01 0.02 -0.04 7.22 7.20 1bdeA4 TRP 54 HE1 0.01 0.02 -0.01 -0.04 10.20 10.18 1bdeA4 TRP 54 HE3 0.00 -0.06 0.11 -0.04 7.59 7.60 1bdeA4 TRP 54 HZ2 0.00 0.02 -0.01 -0.04 7.44 7.41 1bdeA4 TRP 54 HZ3 0.00 0.01 0.00 -0.04 7.13 7.10 1bdeA4 TRP 54 HH2 0.00 0.02 -0.00 -0.04 7.19 7.17 1bdeA4 ALA 55 H 0.22 0.63 0.13 -0.55 8.40 8.83 1bdeA4 ALA 55 HA 0.13 0.07 0.41 -0.75 4.34 4.19 1bdeA4 ALA 55 HB3 0.08 -0.00 -0.03 -0.04 1.41 1.42 1bdeA4 GLY 56 H 0.06 0.51 -0.11 -0.55 8.43 8.35 1bdeA4 GLY 56 HA2 0.02 0.03 0.39 -0.51 4.01 3.94 1bdeA4 GLY 56 HA3 0.01 0.13 0.31 -0.51 4.01 3.96 1bdeA4 VAL 57 H 0.03 0.28 -0.42 -0.55 8.24 7.59 1bdeA4 VAL 57 HA 0.01 0.04 0.62 -0.75 4.13 4.05 1bdeA4 VAL 57 HB -0.01 0.17 0.26 -0.04 2.12 2.50 1bdeA4 VAL 57 HG13 -0.00 -0.02 0.00 -0.04 0.97 0.91 1bdeA4 VAL 57 HG23 -0.10 -0.03 0.09 -0.04 0.95 0.87 1bdeA4 GLU 58 H 0.15 0.69 -0.08 -0.55 8.60 8.81 1bdeA4 GLU 58 HA 0.11 0.04 0.52 -0.75 4.29 4.21 1bdeA4 GLU 58 HB2 0.19 0.14 0.15 -0.04 2.09 2.53 1bdeA4 GLU 58 HB3 0.09 0.03 0.06 -0.04 1.99 2.13 1bdeA4 GLU 58 HG2 0.08 -0.01 0.06 -0.04 2.34 2.43 1bdeA4 GLU 58 HG3 0.04 -0.01 0.01 -0.04 2.34 2.33 1bdeA4 ALA 59 H 0.07 0.39 -0.43 -0.55 8.40 7.88 1bdeA4 ALA 59 HA 0.03 0.03 0.43 -0.75 4.34 4.08 1bdeA4 ALA 59 HB3 0.03 0.04 0.12 -0.04 1.41 1.56 1bdeA4 ILE 60 H 0.03 0.34 -0.23 -0.55 8.25 7.85 1bdeA4 ILE 60 HA 0.02 0.09 0.62 -0.75 4.18 4.15 1bdeA4 ILE 60 HB 0.01 -0.04 0.04 -0.04 1.89 1.85 1bdeA4 ILE 60 HG12 0.01 0.12 0.16 -0.04 1.49 1.73 1bdeA4 ILE 60 HG13 0.02 0.15 0.22 -0.04 1.21 1.56 1bdeA4 ILE 60 HG23 0.01 0.04 0.03 -0.04 0.93 0.96 1bdeA4 ILE 60 HD13 -0.00 -0.02 -0.01 -0.04 0.88 0.81 1bdeA4 ILE 61 H 0.04 0.59 -0.13 -0.55 8.25 8.20 1bdeA4 ILE 61 HA 0.02 -0.00 0.41 -0.75 4.18 3.86 1bdeA4 ILE 61 HB 0.06 0.22 0.33 -0.04 1.89 2.46 1bdeA4 ILE 61 HG12 0.04 -0.02 0.08 -0.04 1.49 1.54 1bdeA4 ILE 61 HG13 0.08 -0.02 0.01 -0.04 1.21 1.25 1bdeA4 ILE 61 HG23 0.04 0.00 -0.05 -0.04 0.93 0.88 1bdeA4 ILE 61 HD13 0.03 -0.02 0.02 -0.04 0.88 0.87 1bdeA4 ARG 62 H 0.03 0.49 -0.40 -0.55 8.46 8.02 1bdeA4 ARG 62 HA 0.02 -0.01 0.40 -0.75 4.34 3.99 1bdeA4 ARG 62 HB2 0.02 0.25 0.14 -0.04 1.90 2.27 1bdeA4 ARG 62 HB3 0.02 -0.05 0.02 -0.04 1.80 1.74 1bdeA4 ARG 62 HG2 0.02 0.25 0.15 -0.04 1.67 2.05 1bdeA4 ARG 62 HG3 0.02 -0.04 0.04 -0.04 1.67 1.65 1bdeA4 ARG 62 HD2 0.01 -0.02 0.04 -0.04 3.22 3.21 1bdeA4 ARG 62 HD3 0.01 -0.04 0.05 -0.04 3.22 3.20 1bdeA4 ILE 63 H 0.02 0.35 -0.40 -0.55 8.25 7.67 1bdeA4 ILE 63 HA 0.03 0.04 0.62 -0.75 4.18 4.12 1bdeA4 ILE 63 HB 0.02 0.06 0.07 -0.04 1.89 1.99 1bdeA4 ILE 63 HG12 0.02 0.22 0.27 -0.04 1.49 1.96 1bdeA4 ILE 63 HG13 0.02 -0.04 0.08 -0.04 1.21 1.22 1bdeA4 ILE 63 HG23 0.02 -0.02 0.07 -0.04 0.93 0.96 1bdeA4 ILE 63 HD13 0.02 -0.05 -0.08 -0.04 0.88 0.72 1bdeA4 LEU 64 H 0.02 0.59 -0.06 -0.55 8.37 8.37 1bdeA4 LEU 64 HA 0.01 0.03 0.53 -0.75 4.35 4.17 1bdeA4 LEU 64 HB2 -0.00 -0.04 0.07 -0.04 1.64 1.63 1bdeA4 LEU 64 HB3 0.01 0.12 0.08 -0.04 1.64 1.81 1bdeA4 LEU 64 HG 0.01 0.14 0.14 -0.04 1.64 1.90 1bdeA4 LEU 64 HD13 -0.00 -0.02 -0.25 -0.04 0.93 0.61 1bdeA4 LEU 64 HD23 0.01 -0.02 -0.03 -0.04 0.89 0.81 1bdeA4 GLN 65 H 0.02 0.66 -0.16 -0.55 8.47 8.45 1bdeA4 GLN 65 HA 0.02 0.07 0.45 -0.75 4.36 4.14 1bdeA4 GLN 65 HB2 0.02 0.10 0.14 -0.04 2.15 2.37 1bdeA4 GLN 65 HB3 0.01 -0.03 -0.01 -0.04 2.02 1.95 1bdeA4 GLN 65 HG2 0.01 -0.02 -0.00 -0.04 2.40 2.34 1bdeA4 GLN 65 HG3 0.01 -0.01 0.00 -0.04 2.39 2.35 1bdeA4 GLN 65 HE21 0.01 -0.02 -0.05 -0.04 6.97 6.87 1bdeA4 GLN 65 HE22 0.01 -0.01 -0.03 -0.04 7.69 7.62 1bdeA4 GLN 66 H 0.04 0.45 -0.12 -0.55 8.47 8.29 1bdeA4 GLN 66 HA 0.14 0.03 0.43 -0.75 4.36 4.21 1bdeA4 GLN 66 HB2 0.06 0.06 0.33 -0.04 2.15 2.55 1bdeA4 GLN 66 HB3 0.10 -0.04 0.08 -0.04 2.02 2.11 1bdeA4 GLN 66 HG2 0.03 -0.06 0.08 -0.04 2.40 2.41 1bdeA4 GLN 66 HG3 0.02 0.10 0.18 -0.04 2.39 2.66 1bdeA4 GLN 66 HE21 0.02 0.21 -0.10 -0.04 6.97 7.06 1bdeA4 GLN 66 HE22 0.02 -0.07 -0.08 -0.04 7.69 7.52 1bdeA4 LEU 67 H 0.06 0.73 -0.09 -0.55 8.37 8.52 1bdeA4 LEU 67 HA 0.07 -0.02 0.54 -0.75 4.35 4.18 1bdeA4 LEU 67 HB2 0.01 0.10 0.12 -0.04 1.64 1.84 1bdeA4 LEU 67 HB3 0.02 -0.06 0.09 -0.04 1.64 1.65 1bdeA4 LEU 67 HG 0.04 0.11 0.20 -0.04 1.64 1.95 1bdeA4 LEU 67 HD13 0.02 -0.02 -0.02 -0.04 0.93 0.86 1bdeA4 LEU 67 HD23 0.03 -0.02 0.02 -0.04 0.89 0.88 1bdeA4 LEU 68 H 0.03 0.40 -0.54 -0.55 8.37 7.72 1bdeA4 LEU 68 HA -0.29 -0.01 0.47 -0.75 4.35 3.77 1bdeA4 LEU 68 HB2 -0.08 0.01 0.17 -0.04 1.64 1.70 1bdeA4 LEU 68 HB3 0.00 0.10 0.26 -0.04 1.64 1.97 1bdeA4 LEU 68 HG -0.00 0.01 -0.09 -0.04 1.64 1.51 1bdeA4 LEU 68 HD13 -0.31 -0.02 0.09 -0.04 0.93 0.65 1bdeA4 LEU 68 HD23 -0.02 -0.02 0.00 -0.04 0.89 0.81 1bdeA4 PHE 69 H 0.22 0.32 -0.63 -0.55 8.34 7.70 1bdeA4 PHE 69 HA 0.13 0.12 0.79 -0.75 4.62 4.91 1bdeA4 PHE 69 HB2 0.04 -0.02 0.08 -0.04 3.15 3.20 1bdeA4 PHE 69 HB3 0.04 0.23 0.29 -0.04 3.06 3.58 1bdeA4 PHE 69 HD2 0.06 0.05 0.06 -0.04 7.28 7.41 1bdeA4 PHE 69 HE2 0.06 -0.01 -0.02 -0.04 7.38 7.37 1bdeA4 PHE 69 HZ 0.04 -0.00 -0.02 -0.04 7.32 7.30 1bdeA4 ILE 70 H 0.11 0.61 0.18 -0.55 8.25 8.60 1bdeA4 ILE 70 HA -0.50 0.04 0.41 -0.75 4.18 3.36 1bdeA4 ILE 70 HB 0.02 0.05 0.23 -0.04 1.89 2.14 1bdeA4 ILE 70 HG12 -0.01 -0.03 0.05 -0.04 1.49 1.46 1bdeA4 ILE 70 HG13 0.17 0.09 0.16 -0.04 1.21 1.59 1bdeA4 ILE 70 HG23 -0.05 -0.01 -0.04 -0.04 0.93 0.79 1bdeA4 ILE 70 HD13 0.11 -0.03 -0.17 -0.04 0.88 0.76 1bdeA4 HIS 71 H 0.15 0.74 -0.15 -0.55 8.41 8.61 1bdeA4 HIS 71 HA -0.04 -0.01 0.40 -0.75 4.63 4.22 1bdeA4 HIS 71 HB2 0.01 -0.05 0.12 -0.04 3.26 3.30 1bdeA4 HIS 71 HB3 0.02 0.23 0.15 -0.04 3.20 3.56 1bdeA4 HIS 71 HD2 0.04 -0.03 -0.01 -0.04 6.97 6.92 1bdeA4 HIS 71 HE1 0.10 -0.01 0.01 -0.04 7.75 7.81 1bdeA4 PHE 72 H 0.22 0.47 -0.80 -0.55 8.34 7.67 1bdeA4 PHE 72 HA -0.29 0.04 0.67 -0.75 4.62 4.29 1bdeA4 PHE 72 HB2 0.07 0.05 0.11 -0.04 3.15 3.34 1bdeA4 PHE 72 HB3 -0.03 0.21 0.15 -0.04 3.06 3.35 1bdeA4 PHE 72 HD2 -0.04 0.02 -0.01 -0.04 7.28 7.20 1bdeA4 PHE 72 HE2 0.00 0.00 0.01 -0.04 7.38 7.36 1bdeA4 PHE 72 HZ 0.00 0.01 0.02 -0.04 7.32 7.32 1bdeA4 ARG 73 H -0.13 0.40 -0.05 -0.55 8.46 8.13 1bdeA4 ARG 73 HA -0.22 0.09 0.57 -0.75 4.34 4.04 1bdeA4 ARG 73 HB2 -0.30 0.08 0.22 -0.04 1.90 1.86 1bdeA4 ARG 73 HB3 -0.18 -0.02 0.06 -0.04 1.80 1.62 1bdeA4 ARG 73 HG2 -0.05 -0.02 -0.17 -0.04 1.67 1.39 1bdeA4 ARG 73 HG3 -0.53 0.21 -0.01 -0.04 1.67 1.31 1bdeA4 ARG 73 HD2 -0.58 -0.03 -0.04 -0.04 3.22 2.53 1bdeA4 ARG 73 HD3 -0.09 -0.00 0.00 -0.04 3.22 3.09 1bdeA4 ILE 74 H -0.14 0.49 -0.05 -0.55 8.25 8.00 1bdeA4 ILE 74 HA -0.11 0.10 0.58 -0.75 4.18 4.00 1bdeA4 ILE 74 HB -0.08 -0.02 0.15 -0.04 1.89 1.89 1bdeA4 ILE 74 HG12 -0.09 0.00 -0.02 -0.04 1.49 1.34 1bdeA4 ILE 74 HG13 -0.09 0.04 -0.05 -0.04 1.21 1.07 1bdeA4 ILE 74 HG23 -0.16 0.01 -0.11 -0.04 0.93 0.63 1bdeA4 ILE 74 HD13 -0.05 -0.02 -0.09 -0.04 0.88 0.69 1bdeA4 GLY 75 H -0.17 0.36 -0.18 -0.55 8.43 7.90 1bdeA4 GLY 75 HA2 -0.07 -0.01 0.33 -0.51 4.01 3.75 1bdeA4 GLY 75 HA3 -0.22 0.15 0.40 -0.51 4.01 3.83 1bdeA4 CYS 76 H -0.46 0.53 -0.08 -0.55 8.50 7.93 1bdeA4 CYS 76 HA -0.21 0.00 0.35 -0.75 4.58 3.97 1bdeA4 CYS 76 HB2 -0.41 0.04 0.13 -0.04 2.97 2.69 1bdeA4 CYS 76 HB3 -0.26 0.06 0.02 -0.04 2.97 2.75 1bdeA4 ARG 77 H -0.17 0.26 -0.46 -0.55 8.46 7.54 1bdeA4 ARG 77 HA -0.06 -0.05 0.42 -0.75 4.34 3.90 1bdeA4 ARG 77 HB2 -0.09 0.33 0.18 -0.04 1.90 2.29 1bdeA4 ARG 77 HB3 -0.04 -0.07 0.03 -0.04 1.80 1.68 1bdeA4 ARG 77 HG2 -0.06 -0.01 0.06 -0.04 1.67 1.62 1bdeA4 ARG 77 HG3 -0.05 -0.07 0.04 -0.04 1.67 1.55 1bdeA4 ARG 77 HD2 -0.12 -0.16 -0.20 -0.04 3.22 2.70 1bdeA4 ARG 77 HD3 -0.14 0.16 0.08 -0.04 3.22 3.28 1bdeA4 HIS 78 H 0.00 0.61 -0.29 -0.55 8.41 8.18 1bdeA4 HIS 78 HA -0.05 -0.03 0.35 -0.75 4.63 4.14 1bdeA4 HIS 78 HB2 -0.08 0.08 0.03 -0.04 3.26 3.25 1bdeA4 HIS 78 HB3 -0.07 0.04 0.03 -0.04 3.20 3.16 1bdeA4 HIS 78 HD2 -0.04 0.01 0.12 -0.04 6.97 7.02 1bdeA4 HIS 78 HE1 -0.02 -0.04 -0.00 -0.04 7.75 7.65 1bdeA4 SER 79 H -0.02 0.33 -0.69 -0.55 8.46 7.54 1bdeA4 SER 79 HA -0.08 0.14 0.70 -0.75 4.49 4.49 1bdeA4 SER 79 HB2 -0.11 0.00 -0.11 -0.04 3.95 3.69 1bdeA4 SER 79 HB3 -0.06 0.03 0.03 -0.04 3.93 3.88 1bdeA4 ARG 80 H -0.03 0.58 -0.18 -0.55 8.46 8.28 1bdeA4 ARG 80 HA -0.04 -0.00 0.29 -0.75 4.34 3.83 1bdeA4 ARG 80 HB2 -0.03 -0.09 0.17 -0.04 1.90 1.92 1bdeA4 ARG 80 HB3 -0.02 0.05 0.08 -0.04 1.80 1.86 1bdeA4 ARG 80 HG2 -0.03 -0.05 -0.57 -0.04 1.67 0.98 1bdeA4 ARG 80 HG3 -0.03 0.09 -0.18 -0.04 1.67 1.51 1bdeA4 ARG 80 HD2 -0.02 -0.05 -0.00 -0.04 3.22 3.11 1bdeA4 ARG 80 HD3 -0.02 0.00 -0.03 -0.04 3.22 3.13 1bdeA4 ILE 81 H -0.07 0.60 -0.37 -0.55 8.25 7.86 1bdeA4 ILE 81 HA -0.04 0.04 0.45 -0.75 4.18 3.88 1bdeA4 ILE 81 HB -0.10 -0.08 0.20 -0.04 1.89 1.87 1bdeA4 ILE 81 HG12 -0.07 0.11 -0.02 -0.04 1.49 1.47 1bdeA4 ILE 81 HG13 -0.07 -0.07 0.03 -0.04 1.21 1.06 1bdeA4 ILE 81 HG23 -0.03 -0.02 -0.00 -0.04 0.93 0.84 1bdeA4 ILE 81 HD13 -0.04 0.02 0.01 -0.04 0.88 0.82 1bdeA4 GLY 82 H -0.03 0.47 0.38 -0.55 8.43 8.71 1bdeA4 GLY 82 HA2 -0.01 0.00 0.20 -0.51 4.01 3.69 1bdeA4 GLY 82 HA3 -0.02 0.13 0.46 -0.51 4.01 4.07