============================================================================= 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 0.403 -4.819 -1.413 -99.200 -91.000 TRP 5 1.040 0.914 2.787 0.761 -99.200 -91.000 TRP6 5 1.020 2.883 1.749 0.108 -99.200 -91.000 PHE 20 1.000 20.561 12.307 -9.704 -99.200 -91.000 HIS 22 0.900 16.560 20.349 -13.798 -99.200 -91.000 PHE 23 1.000 22.155 20.299 -9.576 -99.200 -91.000 HIS 29 0.900 22.516 22.279 -23.093 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1bdeA7 TYR 50 H -0.46 0.07 0.11 -0.55 8.29 7.47 1bdeA7 TYR 50 HA 0.15 -0.02 0.18 -0.75 4.56 4.11 1bdeA7 TYR 50 HB2 0.19 -0.01 -0.01 -0.04 3.06 3.19 1bdeA7 TYR 50 HB3 0.10 0.02 0.05 -0.04 2.98 3.10 1bdeA7 TYR 50 HD2 0.19 -0.00 -0.12 -0.04 7.15 7.18 1bdeA7 TYR 50 HE2 0.05 0.01 -0.00 -0.04 6.85 6.87 1bdeA7 GLY 51 H -0.83 0.11 0.07 -0.55 8.43 7.24 1bdeA7 GLY 51 HA2 -0.59 0.07 0.90 -0.51 4.01 3.88 1bdeA7 GLY 51 HA3 -0.61 0.06 0.35 -0.51 4.01 3.30 1bdeA7 ASP 52 H -0.72 0.03 0.03 -0.55 8.40 7.19 1bdeA7 ASP 52 HA -0.26 0.29 0.77 -0.75 4.63 4.68 1bdeA7 ASP 52 HB2 -0.09 0.12 -0.17 -0.04 2.71 2.53 1bdeA7 ASP 52 HB3 -0.04 -0.05 0.14 -0.04 2.70 2.72 1bdeA7 THR 53 H -0.06 0.24 0.15 -0.55 8.28 8.07 1bdeA7 THR 53 HA -0.07 0.11 0.37 -0.75 4.39 4.06 1bdeA7 THR 53 HB 0.00 0.08 0.16 -0.04 4.32 4.51 1bdeA7 THR 53 HG23 0.10 0.02 0.05 -0.04 1.22 1.36 1bdeA7 TRP 54 H 0.08 0.06 -0.20 -0.55 7.97 7.36 1bdeA7 TRP 54 HA -0.00 0.14 0.49 -0.75 4.62 4.49 1bdeA7 TRP 54 HB2 0.01 0.09 0.04 -0.04 3.23 3.33 1bdeA7 TRP 54 HB3 0.00 0.05 0.10 -0.04 3.23 3.34 1bdeA7 TRP 54 HD1 0.01 0.00 0.07 -0.04 7.22 7.26 1bdeA7 TRP 54 HE1 0.04 0.72 0.35 -0.04 10.20 11.27 1bdeA7 TRP 54 HE3 0.02 -0.02 -0.43 -0.04 7.59 7.12 1bdeA7 TRP 54 HZ2 0.19 0.08 -0.13 -0.04 7.44 7.54 1bdeA7 TRP 54 HZ3 0.03 0.04 -0.05 -0.04 7.13 7.12 1bdeA7 TRP 54 HH2 0.10 0.04 -0.03 -0.04 7.19 7.26 1bdeA7 ALA 55 H -1.53 -0.01 -0.11 -0.55 8.40 6.20 1bdeA7 ALA 55 HA -0.72 0.12 0.43 -0.75 4.34 3.42 1bdeA7 ALA 55 HB3 -1.26 0.05 0.02 -0.04 1.41 0.17 1bdeA7 GLY 56 H -0.39 0.60 -0.21 -0.55 8.43 7.89 1bdeA7 GLY 56 HA2 -0.14 0.05 0.35 -0.51 4.01 3.76 1bdeA7 GLY 56 HA3 -0.13 0.08 0.25 -0.51 4.01 3.69 1bdeA7 VAL 57 H -0.05 0.62 -0.10 -0.55 8.24 8.16 1bdeA7 VAL 57 HA -0.00 0.04 0.59 -0.75 4.13 4.01 1bdeA7 VAL 57 HB 0.03 0.09 0.17 -0.04 2.12 2.37 1bdeA7 VAL 57 HG13 0.11 0.02 0.04 -0.04 0.97 1.09 1bdeA7 VAL 57 HG23 0.03 -0.01 0.04 -0.04 0.95 0.97 1bdeA7 GLU 58 H 0.04 0.55 -0.24 -0.55 8.60 8.41 1bdeA7 GLU 58 HA 0.08 0.04 0.45 -0.75 4.29 4.10 1bdeA7 GLU 58 HB2 0.28 0.03 0.15 -0.04 2.09 2.51 1bdeA7 GLU 58 HB3 0.14 0.05 0.20 -0.04 1.99 2.34 1bdeA7 GLU 58 HG2 0.14 -0.02 0.06 -0.04 2.34 2.48 1bdeA7 GLU 58 HG3 0.32 -0.03 -0.00 -0.04 2.34 2.58 1bdeA7 ALA 59 H -0.03 0.30 -0.53 -0.55 8.40 7.60 1bdeA7 ALA 59 HA -0.00 0.07 0.55 -0.75 4.34 4.20 1bdeA7 ALA 59 HB3 -0.06 0.03 0.11 -0.04 1.41 1.45 1bdeA7 ILE 60 H -0.02 0.62 0.05 -0.55 8.25 8.35 1bdeA7 ILE 60 HA -0.00 0.07 0.55 -0.75 4.18 4.04 1bdeA7 ILE 60 HB -0.00 -0.04 0.08 -0.04 1.89 1.88 1bdeA7 ILE 60 HG12 -0.01 0.11 0.14 -0.04 1.49 1.69 1bdeA7 ILE 60 HG13 0.00 0.17 0.19 -0.04 1.21 1.53 1bdeA7 ILE 60 HG23 -0.02 0.03 0.06 -0.04 0.93 0.96 1bdeA7 ILE 60 HD13 -0.00 -0.02 -0.01 -0.04 0.88 0.81 1bdeA7 ILE 61 H 0.01 0.54 -0.30 -0.55 8.25 7.95 1bdeA7 ILE 61 HA 0.02 -0.00 0.42 -0.75 4.18 3.86 1bdeA7 ILE 61 HB 0.03 0.14 0.23 -0.04 1.89 2.25 1bdeA7 ILE 61 HG12 0.02 -0.07 0.06 -0.04 1.49 1.46 1bdeA7 ILE 61 HG13 0.02 0.02 0.08 -0.04 1.21 1.29 1bdeA7 ILE 61 HG23 0.03 -0.01 -0.08 -0.04 0.93 0.83 1bdeA7 ILE 61 HD13 0.04 -0.03 -0.09 -0.04 0.88 0.76 1bdeA7 ARG 62 H 0.02 0.22 -0.86 -0.55 8.46 7.28 1bdeA7 ARG 62 HA 0.02 0.04 0.49 -0.75 4.34 4.13 1bdeA7 ARG 62 HB2 0.02 0.18 0.27 -0.04 1.90 2.33 1bdeA7 ARG 62 HB3 0.02 0.04 0.08 -0.04 1.80 1.89 1bdeA7 ARG 62 HG2 0.02 -0.02 0.05 -0.04 1.67 1.68 1bdeA7 ARG 62 HG3 0.02 -0.05 0.09 -0.04 1.67 1.69 1bdeA7 ARG 62 HD2 0.02 -0.04 0.05 -0.04 3.22 3.20 1bdeA7 ARG 62 HD3 0.03 0.12 0.05 -0.04 3.22 3.38 1bdeA7 ILE 63 H 0.02 0.33 -0.17 -0.55 8.25 7.88 1bdeA7 ILE 63 HA 0.04 0.18 0.89 -0.75 4.18 4.53 1bdeA7 ILE 63 HB 0.02 -0.01 0.06 -0.04 1.89 1.92 1bdeA7 ILE 63 HG12 0.01 -0.01 0.04 -0.04 1.49 1.49 1bdeA7 ILE 63 HG13 0.01 0.12 0.16 -0.04 1.21 1.46 1bdeA7 ILE 63 HG23 0.02 0.01 -0.01 -0.04 0.93 0.90 1bdeA7 ILE 63 HD13 0.01 -0.01 0.09 -0.04 0.88 0.93 1bdeA7 LEU 64 H 0.02 0.38 -0.06 -0.55 8.37 8.16 1bdeA7 LEU 64 HA 0.02 0.08 0.52 -0.75 4.35 4.22 1bdeA7 LEU 64 HB2 0.01 0.03 0.12 -0.04 1.64 1.76 1bdeA7 LEU 64 HB3 0.02 0.07 0.23 -0.04 1.64 1.91 1bdeA7 LEU 64 HG 0.01 0.01 -0.19 -0.04 1.64 1.43 1bdeA7 LEU 64 HD13 0.01 -0.01 0.02 -0.04 0.93 0.91 1bdeA7 LEU 64 HD23 0.01 -0.01 -0.04 -0.04 0.89 0.81 1bdeA7 GLN 65 H 0.03 0.56 0.05 -0.55 8.47 8.57 1bdeA7 GLN 65 HA 0.04 0.08 0.45 -0.75 4.36 4.18 1bdeA7 GLN 65 HB2 0.02 0.34 0.22 -0.04 2.15 2.69 1bdeA7 GLN 65 HB3 0.02 -0.01 -0.01 -0.04 2.02 1.98 1bdeA7 GLN 65 HG2 0.01 0.00 0.05 -0.04 2.40 2.42 1bdeA7 GLN 65 HG3 0.02 -0.01 0.04 -0.04 2.39 2.40 1bdeA7 GLN 65 HE21 0.01 -0.01 -0.08 -0.04 6.97 6.85 1bdeA7 GLN 65 HE22 0.01 0.03 -0.07 -0.04 7.69 7.63 1bdeA7 GLN 66 H 0.05 0.16 -0.45 -0.55 8.47 7.68 1bdeA7 GLN 66 HA 0.15 0.08 0.43 -0.75 4.36 4.26 1bdeA7 GLN 66 HB2 0.06 0.08 0.11 -0.04 2.15 2.36 1bdeA7 GLN 66 HB3 0.10 -0.03 0.06 -0.04 2.02 2.11 1bdeA7 GLN 66 HG2 0.03 0.12 0.15 -0.04 2.40 2.67 1bdeA7 GLN 66 HG3 0.03 -0.06 0.06 -0.04 2.39 2.37 1bdeA7 GLN 66 HE21 -0.02 -0.01 -0.06 -0.04 6.97 6.84 1bdeA7 GLN 66 HE22 -0.05 -0.00 -0.04 -0.04 7.69 7.56 1bdeA7 LEU 67 H 0.08 0.59 -0.21 -0.55 8.37 8.28 1bdeA7 LEU 67 HA 0.08 0.00 0.56 -0.75 4.35 4.24 1bdeA7 LEU 67 HB2 0.05 -0.07 0.11 -0.04 1.64 1.69 1bdeA7 LEU 67 HB3 0.05 0.10 0.21 -0.04 1.64 1.95 1bdeA7 LEU 67 HG 0.04 0.06 0.31 -0.04 1.64 2.01 1bdeA7 LEU 67 HD13 0.03 -0.02 -0.24 -0.04 0.93 0.65 1bdeA7 LEU 67 HD23 0.02 -0.02 -0.05 -0.04 0.89 0.80 1bdeA7 LEU 68 H 0.08 0.48 -0.45 -0.55 8.37 7.93 1bdeA7 LEU 68 HA 0.03 0.01 0.45 -0.75 4.35 4.08 1bdeA7 LEU 68 HB2 0.01 -0.00 0.12 -0.04 1.64 1.73 1bdeA7 LEU 68 HB3 0.06 0.07 0.20 -0.04 1.64 1.92 1bdeA7 LEU 68 HG 0.05 0.03 -0.12 -0.04 1.64 1.55 1bdeA7 LEU 68 HD13 -0.13 -0.02 0.08 -0.04 0.93 0.82 1bdeA7 LEU 68 HD23 -0.00 -0.02 -0.01 -0.04 0.89 0.82 1bdeA7 PHE 69 H 0.22 0.24 -0.77 -0.55 8.34 7.49 1bdeA7 PHE 69 HA 0.08 0.07 0.61 -0.75 4.62 4.62 1bdeA7 PHE 69 HB2 0.02 -0.02 0.11 -0.04 3.15 3.22 1bdeA7 PHE 69 HB3 0.04 0.20 0.34 -0.04 3.06 3.59 1bdeA7 PHE 69 HD2 0.02 0.03 0.04 -0.04 7.28 7.33 1bdeA7 PHE 69 HE2 0.04 -0.01 -0.03 -0.04 7.38 7.33 1bdeA7 PHE 69 HZ 0.04 -0.01 -0.04 -0.04 7.32 7.27 1bdeA7 ILE 70 H 0.08 0.61 0.09 -0.55 8.25 8.49 1bdeA7 ILE 70 HA -0.53 0.02 0.36 -0.75 4.18 3.28 1bdeA7 ILE 70 HB 0.01 0.08 0.22 -0.04 1.89 2.17 1bdeA7 ILE 70 HG12 0.01 -0.03 0.05 -0.04 1.49 1.47 1bdeA7 ILE 70 HG13 0.16 0.07 0.14 -0.04 1.21 1.54 1bdeA7 ILE 70 HG23 -0.05 -0.01 -0.02 -0.04 0.93 0.81 1bdeA7 ILE 70 HD13 0.11 -0.02 -0.15 -0.04 0.88 0.78 1bdeA7 HIS 71 H 0.10 0.67 -0.29 -0.55 8.41 8.35 1bdeA7 HIS 71 HA -0.04 -0.01 0.39 -0.75 4.63 4.22 1bdeA7 HIS 71 HB2 0.00 -0.01 0.10 -0.04 3.26 3.31 1bdeA7 HIS 71 HB3 0.04 0.15 0.10 -0.04 3.20 3.44 1bdeA7 HIS 71 HD2 -0.01 -0.01 -0.00 -0.04 6.97 6.90 1bdeA7 HIS 71 HE1 0.07 -0.01 -0.06 -0.04 7.75 7.71 1bdeA7 PHE 72 H 0.28 0.42 -0.42 -0.55 8.34 8.06 1bdeA7 PHE 72 HA -0.08 -0.01 0.42 -0.75 4.62 4.20 1bdeA7 PHE 72 HB2 0.16 0.05 0.17 -0.04 3.15 3.48 1bdeA7 PHE 72 HB3 -0.01 0.20 0.14 -0.04 3.06 3.34 1bdeA7 PHE 72 HD2 0.05 0.02 -0.07 -0.04 7.28 7.24 1bdeA7 PHE 72 HE2 0.04 -0.01 0.01 -0.04 7.38 7.38 1bdeA7 PHE 72 HZ 0.03 -0.01 0.02 -0.04 7.32 7.33 1bdeA7 ARG 73 H -0.10 0.42 -0.47 -0.55 8.46 7.75 1bdeA7 ARG 73 HA -0.09 0.06 0.61 -0.75 4.34 4.17 1bdeA7 ARG 73 HB2 -0.23 0.16 0.24 -0.04 1.90 2.03 1bdeA7 ARG 73 HB3 -0.14 -0.04 0.05 -0.04 1.80 1.63 1bdeA7 ARG 73 HG2 -0.01 -0.05 -0.19 -0.04 1.67 1.37 1bdeA7 ARG 73 HG3 -0.62 0.24 -0.02 -0.04 1.67 1.22 1bdeA7 ARG 73 HD2 -0.26 -0.01 -0.06 -0.04 3.22 2.84 1bdeA7 ARG 73 HD3 -0.45 -0.03 -0.03 -0.04 3.22 2.67 1bdeA7 ILE 74 H -0.15 0.71 0.09 -0.55 8.25 8.35 1bdeA7 ILE 74 HA -0.08 0.02 0.35 -0.75 4.18 3.72 1bdeA7 ILE 74 HB -0.15 0.09 0.25 -0.04 1.89 2.03 1bdeA7 ILE 74 HG12 -0.05 -0.02 0.01 -0.04 1.49 1.38 1bdeA7 ILE 74 HG13 -0.08 0.06 -0.00 -0.04 1.21 1.15 1bdeA7 ILE 74 HG23 -0.12 -0.01 -0.09 -0.04 0.93 0.67 1bdeA7 ILE 74 HD13 -0.03 -0.02 -0.09 -0.04 0.88 0.70 1bdeA7 GLY 75 H -0.30 0.71 -0.14 -0.55 8.43 8.16 1bdeA7 GLY 75 HA2 -0.16 0.02 0.34 -0.51 4.01 3.69 1bdeA7 GLY 75 HA3 -0.30 0.05 0.26 -0.51 4.01 3.52 1bdeA7 CYS 76 H -0.32 0.37 -0.15 -0.55 8.50 7.86 1bdeA7 CYS 76 HA -0.15 -0.08 0.35 -0.75 4.58 3.96 1bdeA7 CYS 76 HB2 -0.12 -0.05 0.04 -0.04 2.97 2.80 1bdeA7 CYS 76 HB3 -0.31 0.00 0.15 -0.04 2.97 2.77 1bdeA7 ARG 77 H -0.10 0.63 -0.28 -0.55 8.46 8.16 1bdeA7 ARG 77 HA -0.05 0.00 0.46 -0.75 4.34 4.00 1bdeA7 ARG 77 HB2 -0.05 0.15 0.09 -0.04 1.90 2.05 1bdeA7 ARG 77 HB3 -0.02 -0.06 -0.02 -0.04 1.80 1.66 1bdeA7 ARG 77 HG2 -0.03 -0.07 -0.02 -0.04 1.67 1.51 1bdeA7 ARG 77 HG3 -0.03 -0.04 0.03 -0.04 1.67 1.60 1bdeA7 ARG 77 HD2 -0.05 -0.09 -0.14 -0.04 3.22 2.90 1bdeA7 ARG 77 HD3 -0.05 0.11 0.06 -0.04 3.22 3.30 1bdeA7 HIS 78 H 0.00 0.39 -0.36 -0.55 8.41 7.90 1bdeA7 HIS 78 HA -0.05 -0.01 0.57 -0.75 4.63 4.39 1bdeA7 HIS 78 HB2 -0.08 0.08 0.13 -0.04 3.26 3.35 1bdeA7 HIS 78 HB3 -0.09 -0.03 0.19 -0.04 3.20 3.23 1bdeA7 HIS 78 HD2 -0.04 -0.02 0.02 -0.04 6.97 6.89 1bdeA7 HIS 78 HE1 -0.03 -0.04 -0.03 -0.04 7.75 7.61 1bdeA7 SER 79 H 0.02 0.52 0.00 -0.55 8.46 8.45 1bdeA7 SER 79 HA -0.07 0.01 0.32 -0.75 4.49 4.01 1bdeA7 SER 79 HB2 -0.18 0.29 0.18 -0.04 3.95 4.21 1bdeA7 SER 79 HB3 -0.04 -0.07 0.05 -0.04 3.93 3.83 1bdeA7 ARG 80 H -0.05 0.27 0.08 -0.55 8.46 8.21 1bdeA7 ARG 80 HA -0.03 0.26 0.85 -0.75 4.34 4.66 1bdeA7 ARG 80 HB2 -0.10 0.02 -0.01 -0.04 1.90 1.77 1bdeA7 ARG 80 HB3 -0.07 -0.03 0.16 -0.04 1.80 1.83 1bdeA7 ARG 80 HG2 -0.08 0.06 -0.22 -0.04 1.67 1.39 1bdeA7 ARG 80 HG3 -0.13 -0.04 -0.07 -0.04 1.67 1.39 1bdeA7 ARG 80 HD2 -0.04 -0.03 0.00 -0.04 3.22 3.12 1bdeA7 ARG 80 HD3 -0.03 -0.05 0.08 -0.04 3.22 3.17 1bdeA7 ILE 81 H -0.03 0.16 -0.29 -0.55 8.25 7.54 1bdeA7 ILE 81 HA -0.02 0.13 0.65 -0.75 4.18 4.19 1bdeA7 ILE 81 HB -0.02 0.02 0.17 -0.04 1.89 2.02 1bdeA7 ILE 81 HG12 -0.02 0.03 0.02 -0.04 1.49 1.48 1bdeA7 ILE 81 HG13 -0.03 0.02 -0.05 -0.04 1.21 1.11 1bdeA7 ILE 81 HG23 -0.01 0.00 0.01 -0.04 0.93 0.89 1bdeA7 ILE 81 HD13 -0.04 -0.03 0.04 -0.04 0.88 0.81 1bdeA7 GLY 82 H -0.01 0.47 -0.10 -0.55 8.43 8.24 1bdeA7 GLY 82 HA2 -0.01 0.03 0.14 -0.51 4.01 3.67 1bdeA7 GLY 82 HA3 -0.01 0.11 0.28 -0.51 4.01 3.88