============================================================================= 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 -1.583 4.229 8.633 -99.200 -91.000 TRP 5 1.040 2.410 8.409 2.914 -99.200 -91.000 TRP6 5 1.020 4.508 9.050 2.146 -99.200 -91.000 PHE 20 1.000 16.718 11.861 -8.847 -99.200 -91.000 HIS 22 0.900 17.100 20.631 -12.596 -99.200 -91.000 PHE 23 1.000 22.644 18.114 -9.403 -99.200 -91.000 HIS 29 0.900 23.951 24.894 -18.775 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1bdeA20 TYR 50 H -0.28 0.15 0.04 -0.55 8.29 7.65 1bdeA20 TYR 50 HA 0.08 -0.03 0.24 -0.75 4.56 4.10 1bdeA20 TYR 50 HB2 -0.01 0.00 0.04 -0.04 3.06 3.06 1bdeA20 TYR 50 HB3 -0.02 -0.00 -0.04 -0.04 2.98 2.88 1bdeA20 TYR 50 HD2 0.02 -0.02 0.04 -0.04 7.15 7.15 1bdeA20 TYR 50 HE2 0.02 0.02 0.02 -0.04 6.85 6.87 1bdeA20 GLY 51 H 0.14 0.27 0.04 -0.55 8.43 8.33 1bdeA20 GLY 51 HA2 0.11 0.06 0.51 -0.51 4.01 4.18 1bdeA20 GLY 51 HA3 0.07 0.09 0.42 -0.51 4.01 4.08 1bdeA20 ASP 52 H 0.14 0.53 -0.65 -0.55 8.40 7.87 1bdeA20 ASP 52 HA 0.05 0.29 0.80 -0.75 4.63 5.01 1bdeA20 ASP 52 HB2 0.02 0.02 0.15 -0.04 2.71 2.86 1bdeA20 ASP 52 HB3 0.02 0.10 -0.08 -0.04 2.70 2.70 1bdeA20 THR 53 H 0.04 0.22 0.13 -0.55 8.28 8.12 1bdeA20 THR 53 HA 0.01 0.09 0.35 -0.75 4.39 4.08 1bdeA20 THR 53 HB -0.02 0.03 0.06 -0.04 4.32 4.36 1bdeA20 THR 53 HG23 -0.06 0.03 0.03 -0.04 1.22 1.18 1bdeA20 TRP 54 H 0.22 0.07 -0.40 -0.55 7.97 7.32 1bdeA20 TRP 54 HA 0.02 0.09 0.43 -0.75 4.62 4.41 1bdeA20 TRP 54 HB2 0.06 0.09 0.17 -0.04 3.23 3.51 1bdeA20 TRP 54 HB3 0.04 0.05 0.00 -0.04 3.23 3.28 1bdeA20 TRP 54 HD1 0.08 -0.02 0.04 -0.04 7.22 7.28 1bdeA20 TRP 54 HE1 0.04 0.02 0.00 -0.04 10.20 10.23 1bdeA20 TRP 54 HE3 0.02 -0.06 -0.05 -0.04 7.59 7.46 1bdeA20 TRP 54 HZ2 0.02 0.02 -0.01 -0.04 7.44 7.43 1bdeA20 TRP 54 HZ3 0.01 0.01 -0.01 -0.04 7.13 7.10 1bdeA20 TRP 54 HH2 0.01 0.03 -0.01 -0.04 7.19 7.18 1bdeA20 ALA 55 H 0.27 0.15 -0.10 -0.55 8.40 8.17 1bdeA20 ALA 55 HA 0.19 0.05 0.40 -0.75 4.34 4.22 1bdeA20 ALA 55 HB3 0.10 0.04 0.01 -0.04 1.41 1.52 1bdeA20 GLY 56 H 0.09 0.57 -0.19 -0.55 8.43 8.35 1bdeA20 GLY 56 HA2 0.03 0.05 0.34 -0.51 4.01 3.92 1bdeA20 GLY 56 HA3 0.02 0.03 0.24 -0.51 4.01 3.79 1bdeA20 VAL 57 H 0.02 0.60 -0.25 -0.55 8.24 8.06 1bdeA20 VAL 57 HA -0.04 0.03 0.66 -0.75 4.13 4.03 1bdeA20 VAL 57 HB -0.20 0.11 0.19 -0.04 2.12 2.18 1bdeA20 VAL 57 HG13 -0.18 -0.01 -0.03 -0.04 0.97 0.71 1bdeA20 VAL 57 HG23 -0.10 -0.01 0.04 -0.04 0.95 0.84 1bdeA20 GLU 58 H 0.13 0.63 -0.07 -0.55 8.60 8.74 1bdeA20 GLU 58 HA 0.11 0.04 0.47 -0.75 4.29 4.16 1bdeA20 GLU 58 HB2 0.35 0.18 0.18 -0.04 2.09 2.76 1bdeA20 GLU 58 HB3 0.15 0.02 0.02 -0.04 1.99 2.15 1bdeA20 GLU 58 HG2 0.17 -0.02 0.06 -0.04 2.34 2.51 1bdeA20 GLU 58 HG3 0.48 -0.01 0.05 -0.04 2.34 2.81 1bdeA20 ALA 59 H 0.06 0.38 -0.39 -0.55 8.40 7.91 1bdeA20 ALA 59 HA 0.03 0.03 0.39 -0.75 4.34 4.04 1bdeA20 ALA 59 HB3 0.03 0.09 0.11 -0.04 1.41 1.59 1bdeA20 ILE 60 H 0.00 0.30 -0.20 -0.55 8.25 7.80 1bdeA20 ILE 60 HA -0.02 0.08 0.63 -0.75 4.18 4.12 1bdeA20 ILE 60 HB -0.03 -0.03 0.04 -0.04 1.89 1.83 1bdeA20 ILE 60 HG12 -0.03 0.09 0.15 -0.04 1.49 1.67 1bdeA20 ILE 60 HG13 -0.03 0.21 0.22 -0.04 1.21 1.57 1bdeA20 ILE 60 HG23 -0.02 0.02 0.03 -0.04 0.93 0.93 1bdeA20 ILE 60 HD13 -0.05 -0.02 -0.01 -0.04 0.88 0.76 1bdeA20 ILE 61 H -0.01 0.55 -0.20 -0.55 8.25 8.05 1bdeA20 ILE 61 HA -0.04 0.01 0.43 -0.75 4.18 3.82 1bdeA20 ILE 61 HB 0.01 0.16 0.31 -0.04 1.89 2.33 1bdeA20 ILE 61 HG12 -0.04 -0.05 0.05 -0.04 1.49 1.42 1bdeA20 ILE 61 HG13 -0.06 0.01 0.05 -0.04 1.21 1.17 1bdeA20 ILE 61 HG23 0.04 -0.01 -0.07 -0.04 0.93 0.85 1bdeA20 ILE 61 HD13 -0.06 -0.02 -0.07 -0.04 0.88 0.69 1bdeA20 ARG 62 H -0.01 0.32 -0.59 -0.55 8.46 7.62 1bdeA20 ARG 62 HA -0.03 0.04 0.44 -0.75 4.34 4.04 1bdeA20 ARG 62 HB2 -0.01 0.16 0.20 -0.04 1.90 2.21 1bdeA20 ARG 62 HB3 -0.01 -0.04 0.02 -0.04 1.80 1.73 1bdeA20 ARG 62 HG2 0.03 -0.03 0.05 -0.04 1.67 1.67 1bdeA20 ARG 62 HG3 0.03 0.07 0.06 -0.04 1.67 1.79 1bdeA20 ARG 62 HD2 0.03 -0.03 0.01 -0.04 3.22 3.19 1bdeA20 ARG 62 HD3 0.04 -0.03 -0.02 -0.04 3.22 3.17 1bdeA20 ILE 63 H -0.04 0.35 -0.04 -0.55 8.25 7.97 1bdeA20 ILE 63 HA -0.08 0.05 0.47 -0.75 4.18 3.86 1bdeA20 ILE 63 HB -0.04 -0.01 0.05 -0.04 1.89 1.85 1bdeA20 ILE 63 HG12 -0.02 -0.02 0.08 -0.04 1.49 1.49 1bdeA20 ILE 63 HG13 -0.03 0.18 0.26 -0.04 1.21 1.58 1bdeA20 ILE 63 HG23 -0.02 0.00 0.05 -0.04 0.93 0.92 1bdeA20 ILE 63 HD13 -0.04 -0.02 0.08 -0.04 0.88 0.86 1bdeA20 LEU 64 H -0.08 0.50 -0.30 -0.55 8.37 7.95 1bdeA20 LEU 64 HA -0.09 0.04 0.54 -0.75 4.35 4.09 1bdeA20 LEU 64 HB2 -0.06 0.00 0.09 -0.04 1.64 1.64 1bdeA20 LEU 64 HB3 -0.07 0.11 0.15 -0.04 1.64 1.79 1bdeA20 LEU 64 HG -0.07 0.01 -0.14 -0.04 1.64 1.40 1bdeA20 LEU 64 HD13 -0.05 -0.02 0.07 -0.04 0.93 0.89 1bdeA20 LEU 64 HD23 -0.05 -0.01 -0.03 -0.04 0.89 0.76 1bdeA20 GLN 65 H -0.19 0.43 -0.31 -0.55 8.47 7.86 1bdeA20 GLN 65 HA -0.31 0.06 0.59 -0.75 4.36 3.95 1bdeA20 GLN 65 HB2 -0.22 0.23 0.26 -0.04 2.15 2.39 1bdeA20 GLN 65 HB3 -0.50 -0.05 0.02 -0.04 2.02 1.45 1bdeA20 GLN 65 HG2 0.04 -0.03 0.02 -0.04 2.40 2.39 1bdeA20 GLN 65 HG3 -0.01 -0.05 0.03 -0.04 2.39 2.32 1bdeA20 GLN 65 HE21 -0.03 -0.08 0.05 -0.04 6.97 6.88 1bdeA20 GLN 65 HE22 0.01 -0.03 0.01 -0.04 7.69 7.64 1bdeA20 GLN 66 H -0.43 0.67 0.03 -0.55 8.47 8.20 1bdeA20 GLN 66 HA -0.79 0.02 0.35 -0.75 4.36 3.19 1bdeA20 GLN 66 HB2 -0.06 -0.03 0.10 -0.04 2.15 2.11 1bdeA20 GLN 66 HB3 -0.18 0.26 0.20 -0.04 2.02 2.26 1bdeA20 GLN 66 HG2 -0.11 0.21 0.14 -0.04 2.40 2.60 1bdeA20 GLN 66 HG3 -0.05 -0.03 -0.22 -0.04 2.39 2.04 1bdeA20 GLN 66 HE21 -0.02 0.01 -0.01 -0.04 6.97 6.91 1bdeA20 GLN 66 HE22 -0.01 -0.02 -0.00 -0.04 7.69 7.62 1bdeA20 LEU 67 H -0.22 0.43 -0.45 -0.55 8.37 7.59 1bdeA20 LEU 67 HA -0.02 0.10 0.70 -0.75 4.35 4.37 1bdeA20 LEU 67 HB2 -0.07 0.08 0.14 -0.04 1.64 1.75 1bdeA20 LEU 67 HB3 -0.02 -0.05 0.06 -0.04 1.64 1.58 1bdeA20 LEU 67 HG -0.07 0.17 0.11 -0.04 1.64 1.81 1bdeA20 LEU 67 HD13 -0.03 -0.03 -0.01 -0.04 0.93 0.82 1bdeA20 LEU 67 HD23 -0.01 -0.01 -0.02 -0.04 0.89 0.81 1bdeA20 LEU 68 H -0.17 0.49 -0.13 -0.55 8.37 8.00 1bdeA20 LEU 68 HA 0.01 -0.02 0.46 -0.75 4.35 4.06 1bdeA20 LEU 68 HB2 -0.07 0.01 0.20 -0.04 1.64 1.75 1bdeA20 LEU 68 HB3 -0.13 0.09 0.30 -0.04 1.64 1.87 1bdeA20 LEU 68 HG 0.02 -0.01 -0.07 -0.04 1.64 1.54 1bdeA20 LEU 68 HD13 -0.15 -0.03 0.11 -0.04 0.93 0.82 1bdeA20 LEU 68 HD23 -0.04 -0.01 0.01 -0.04 0.89 0.80 1bdeA20 PHE 69 H -0.08 0.29 -0.87 -0.55 8.34 7.12 1bdeA20 PHE 69 HA 0.10 0.02 0.41 -0.75 4.62 4.40 1bdeA20 PHE 69 HB2 0.04 0.28 0.09 -0.04 3.15 3.52 1bdeA20 PHE 69 HB3 0.06 -0.08 0.01 -0.04 3.06 3.00 1bdeA20 PHE 69 HD2 0.00 -0.03 -0.05 -0.04 7.28 7.16 1bdeA20 PHE 69 HE2 -0.02 -0.03 -0.06 -0.04 7.38 7.23 1bdeA20 PHE 69 HZ -0.02 -0.02 -0.07 -0.04 7.32 7.17 1bdeA20 ILE 70 H 0.17 0.44 -0.40 -0.55 8.25 7.91 1bdeA20 ILE 70 HA 0.15 0.02 0.35 -0.75 4.18 3.96 1bdeA20 ILE 70 HB 0.10 0.15 0.17 -0.04 1.89 2.27 1bdeA20 ILE 70 HG12 0.08 -0.05 0.08 -0.04 1.49 1.57 1bdeA20 ILE 70 HG13 0.11 0.08 0.21 -0.04 1.21 1.57 1bdeA20 ILE 70 HG23 0.07 -0.02 -0.03 -0.04 0.93 0.91 1bdeA20 ILE 70 HD13 0.04 0.01 0.14 -0.04 0.88 1.02 1bdeA20 HIS 71 H 0.25 0.35 -0.31 -0.55 8.41 8.15 1bdeA20 HIS 71 HA 0.07 0.01 0.42 -0.75 4.63 4.37 1bdeA20 HIS 71 HB2 0.07 -0.02 0.13 -0.04 3.26 3.40 1bdeA20 HIS 71 HB3 0.10 0.24 0.18 -0.04 3.20 3.67 1bdeA20 HIS 71 HD2 0.06 -0.01 0.03 -0.04 6.97 7.00 1bdeA20 HIS 71 HE1 0.18 -0.00 -0.05 -0.04 7.75 7.84 1bdeA20 PHE 72 H 0.43 0.47 -0.46 -0.55 8.34 8.23 1bdeA20 PHE 72 HA -0.11 0.01 0.65 -0.75 4.62 4.41 1bdeA20 PHE 72 HB2 0.25 -0.02 0.11 -0.04 3.15 3.44 1bdeA20 PHE 72 HB3 0.11 0.20 0.12 -0.04 3.06 3.45 1bdeA20 PHE 72 HD2 0.04 0.02 -0.08 -0.04 7.28 7.21 1bdeA20 PHE 72 HE2 -0.02 0.00 0.00 -0.04 7.38 7.33 1bdeA20 PHE 72 HZ -0.03 0.01 0.01 -0.04 7.32 7.27 1bdeA20 ARG 73 H 0.17 0.42 -0.22 -0.55 8.46 8.27 1bdeA20 ARG 73 HA 0.03 0.11 0.71 -0.75 4.34 4.44 1bdeA20 ARG 73 HB2 0.11 0.05 0.13 -0.04 1.90 2.14 1bdeA20 ARG 73 HB3 0.08 -0.03 0.08 -0.04 1.80 1.89 1bdeA20 ARG 73 HG2 0.24 0.00 -0.19 -0.04 1.67 1.68 1bdeA20 ARG 73 HG3 0.25 0.28 -0.08 -0.04 1.67 2.09 1bdeA20 ARG 73 HD2 0.10 -0.02 -0.04 -0.04 3.22 3.23 1bdeA20 ARG 73 HD3 0.13 -0.02 -0.08 -0.04 3.22 3.20 1bdeA20 ILE 74 H 0.01 0.30 -0.16 -0.55 8.25 7.85 1bdeA20 ILE 74 HA 0.01 0.14 0.71 -0.75 4.18 4.29 1bdeA20 ILE 74 HB 0.03 0.02 0.14 -0.04 1.89 2.04 1bdeA20 ILE 74 HG12 0.03 0.01 -0.03 -0.04 1.49 1.46 1bdeA20 ILE 74 HG13 0.05 0.05 -0.09 -0.04 1.21 1.17 1bdeA20 ILE 74 HG23 0.05 -0.00 -0.11 -0.04 0.93 0.82 1bdeA20 ILE 74 HD13 0.05 -0.02 -0.07 -0.04 0.88 0.79 1bdeA20 GLY 75 H -0.15 0.66 0.14 -0.55 8.43 8.53 1bdeA20 GLY 75 HA2 -0.12 0.04 0.39 -0.51 4.01 3.80 1bdeA20 GLY 75 HA3 -0.30 0.08 0.38 -0.51 4.01 3.67 1bdeA20 CYS 76 H -0.42 0.20 -0.08 -0.55 8.50 7.65 1bdeA20 CYS 76 HA -0.33 0.27 0.30 -0.75 4.58 4.07 1bdeA20 CYS 76 HB2 -0.46 0.16 0.08 -0.04 2.97 2.71 1bdeA20 CYS 76 HB3 -0.36 -0.03 -0.02 -0.04 2.97 2.51 1bdeA20 ARG 77 H -0.17 0.10 -0.75 -0.55 8.46 7.08 1bdeA20 ARG 77 HA -0.07 -0.01 0.32 -0.75 4.34 3.83 1bdeA20 ARG 77 HB2 -0.04 0.03 0.09 -0.04 1.90 1.94 1bdeA20 ARG 77 HB3 -0.03 0.11 0.07 -0.04 1.80 1.91 1bdeA20 ARG 77 HG2 0.00 -0.03 -0.11 -0.04 1.67 1.49 1bdeA20 ARG 77 HG3 -0.01 -0.08 0.06 -0.04 1.67 1.59 1bdeA20 ARG 77 HD2 0.01 -0.00 0.07 -0.04 3.22 3.25 1bdeA20 ARG 77 HD3 0.01 0.01 0.06 -0.04 3.22 3.25 1bdeA20 HIS 78 H -0.07 0.48 -0.34 -0.55 8.41 7.93 1bdeA20 HIS 78 HA -0.04 0.03 0.62 -0.75 4.63 4.49 1bdeA20 HIS 78 HB2 -0.03 -0.11 0.11 -0.04 3.26 3.19 1bdeA20 HIS 78 HB3 -0.05 0.22 0.14 -0.04 3.20 3.47 1bdeA20 HIS 78 HD2 -0.06 -0.07 -0.05 -0.04 6.97 6.74 1bdeA20 HIS 78 HE1 -0.04 -0.07 -0.06 -0.04 7.75 7.54 1bdeA20 SER 79 H -0.27 0.37 -0.54 -0.55 8.46 7.47 1bdeA20 SER 79 HA -0.07 -0.00 0.60 -0.75 4.49 4.26 1bdeA20 SER 79 HB2 -0.15 -0.17 0.06 -0.04 3.95 3.64 1bdeA20 SER 79 HB3 -0.12 0.11 -0.08 -0.04 3.93 3.80 1bdeA20 ARG 80 H -0.07 0.16 0.06 -0.55 8.46 8.05 1bdeA20 ARG 80 HA -0.11 0.14 0.39 -0.75 4.34 4.01 1bdeA20 ARG 80 HB2 -0.04 -0.07 -0.02 -0.04 1.90 1.72 1bdeA20 ARG 80 HB3 -0.05 0.01 0.11 -0.04 1.80 1.83 1bdeA20 ARG 80 HG2 -0.03 -0.01 0.03 -0.04 1.67 1.61 1bdeA20 ARG 80 HG3 -0.05 0.16 0.05 -0.04 1.67 1.78 1bdeA20 ARG 80 HD2 -0.04 -0.12 0.07 -0.04 3.22 3.09 1bdeA20 ARG 80 HD3 -0.02 -0.02 0.01 -0.04 3.22 3.15 1bdeA20 ILE 81 H -0.10 0.07 -1.06 -0.55 8.25 6.61 1bdeA20 ILE 81 HA -0.05 -0.01 0.22 -0.75 4.18 3.58 1bdeA20 ILE 81 HB -0.05 0.11 0.01 -0.04 1.89 1.92 1bdeA20 ILE 81 HG12 -0.11 -0.03 -0.00 -0.04 1.49 1.31 1bdeA20 ILE 81 HG13 -0.14 0.25 -0.11 -0.04 1.21 1.16 1bdeA20 ILE 81 HG23 -0.03 -0.02 0.06 -0.04 0.93 0.90 1bdeA20 ILE 81 HD13 -0.09 -0.02 -0.02 -0.04 0.88 0.70 1bdeA20 GLY 82 H -0.03 0.03 -0.33 -0.55 8.43 7.55 1bdeA20 GLY 82 HA2 -0.02 0.18 0.23 -0.51 4.01 3.89 1bdeA20 GLY 82 HA3 -0.02 0.00 0.10 -0.51 4.01 3.58