============================================================================= 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 3.031 -4.269 -1.310 -99.200 -91.000 TRP 5 1.040 0.459 6.681 2.730 -99.200 -91.000 TRP6 5 1.020 2.065 8.355 2.722 -99.200 -91.000 PHE 20 1.000 16.603 12.785 -7.901 -99.200 -91.000 HIS 22 0.900 17.040 20.046 -11.999 -99.200 -91.000 PHE 23 1.000 22.895 19.418 -9.543 -99.200 -91.000 HIS 29 0.900 24.204 21.120 -23.627 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1bdeA1 TYR 50 H -0.20 0.17 0.04 -0.55 8.29 7.74 1bdeA1 TYR 50 HA 0.04 0.01 0.12 -0.75 4.56 3.97 1bdeA1 TYR 50 HB2 0.02 -0.01 -0.01 -0.04 3.06 3.02 1bdeA1 TYR 50 HB3 0.02 -0.00 -0.00 -0.04 2.98 2.96 1bdeA1 TYR 50 HD2 0.01 -0.02 0.02 -0.04 7.15 7.12 1bdeA1 TYR 50 HE2 0.01 0.02 0.00 -0.04 6.85 6.83 1bdeA1 GLY 51 H 0.17 0.21 0.08 -0.55 8.43 8.35 1bdeA1 GLY 51 HA2 0.12 0.12 0.50 -0.51 4.01 4.23 1bdeA1 GLY 51 HA3 0.17 0.03 0.39 -0.51 4.01 4.09 1bdeA1 ASP 52 H 0.07 0.25 0.25 -0.55 8.40 8.42 1bdeA1 ASP 52 HA 0.03 0.10 0.32 -0.75 4.63 4.32 1bdeA1 ASP 52 HB2 0.01 0.06 0.04 -0.04 2.71 2.78 1bdeA1 ASP 52 HB3 0.03 0.07 0.17 -0.04 2.70 2.93 1bdeA1 THR 53 H 0.01 0.05 -0.31 -0.55 8.28 7.48 1bdeA1 THR 53 HA -0.11 0.14 0.50 -0.75 4.39 4.17 1bdeA1 THR 53 HB -0.33 0.08 0.02 -0.04 4.32 4.04 1bdeA1 THR 53 HG23 -0.07 0.02 0.02 -0.04 1.22 1.14 1bdeA1 TRP 54 H 0.07 0.07 0.04 -0.55 7.97 7.60 1bdeA1 TRP 54 HA -0.01 0.10 0.45 -0.75 4.62 4.41 1bdeA1 TRP 54 HB2 0.00 -0.05 0.21 -0.04 3.23 3.36 1bdeA1 TRP 54 HB3 -0.01 0.05 -0.01 -0.04 3.23 3.22 1bdeA1 TRP 54 HD1 0.01 -0.03 0.06 -0.04 7.22 7.22 1bdeA1 TRP 54 HE1 0.00 0.04 0.01 -0.04 10.20 10.21 1bdeA1 TRP 54 HE3 -0.01 -0.04 0.05 -0.04 7.59 7.55 1bdeA1 TRP 54 HZ2 0.00 0.03 -0.00 -0.04 7.44 7.42 1bdeA1 TRP 54 HZ3 -0.00 0.02 -0.01 -0.04 7.13 7.10 1bdeA1 TRP 54 HH2 -0.00 0.03 -0.01 -0.04 7.19 7.17 1bdeA1 ALA 55 H 0.21 0.58 -0.05 -0.55 8.40 8.60 1bdeA1 ALA 55 HA 0.05 0.05 0.33 -0.75 4.34 4.02 1bdeA1 ALA 55 HB3 0.00 0.01 -0.27 -0.04 1.41 1.11 1bdeA1 GLY 56 H 0.03 0.24 -0.60 -0.55 8.43 7.55 1bdeA1 GLY 56 HA2 -0.01 0.01 0.39 -0.51 4.01 3.89 1bdeA1 GLY 56 HA3 -0.02 0.25 0.38 -0.51 4.01 4.11 1bdeA1 VAL 57 H -0.02 0.58 -0.21 -0.55 8.24 8.04 1bdeA1 VAL 57 HA -0.04 0.03 0.60 -0.75 4.13 3.96 1bdeA1 VAL 57 HB -0.13 0.11 0.21 -0.04 2.12 2.28 1bdeA1 VAL 57 HG13 -0.08 -0.02 -0.02 -0.04 0.97 0.80 1bdeA1 VAL 57 HG23 -0.15 -0.00 0.08 -0.04 0.95 0.83 1bdeA1 GLU 58 H 0.08 0.64 -0.11 -0.55 8.60 8.66 1bdeA1 GLU 58 HA 0.07 0.05 0.49 -0.75 4.29 4.15 1bdeA1 GLU 58 HB2 0.13 0.16 0.13 -0.04 2.09 2.47 1bdeA1 GLU 58 HB3 0.05 -0.03 -0.02 -0.04 1.99 1.95 1bdeA1 GLU 58 HG2 0.29 -0.01 0.02 -0.04 2.34 2.60 1bdeA1 GLU 58 HG3 0.14 -0.05 -0.02 -0.04 2.34 2.36 1bdeA1 ALA 59 H 0.01 0.27 -0.60 -0.55 8.40 7.53 1bdeA1 ALA 59 HA -0.02 0.08 0.58 -0.75 4.34 4.22 1bdeA1 ALA 59 HB3 -0.02 0.06 0.11 -0.04 1.41 1.52 1bdeA1 ILE 60 H -0.02 0.36 -0.08 -0.55 8.25 7.97 1bdeA1 ILE 60 HA -0.03 0.07 0.61 -0.75 4.18 4.08 1bdeA1 ILE 60 HB -0.03 -0.04 0.04 -0.04 1.89 1.82 1bdeA1 ILE 60 HG12 -0.03 0.24 0.24 -0.04 1.49 1.90 1bdeA1 ILE 60 HG13 -0.03 0.15 0.23 -0.04 1.21 1.52 1bdeA1 ILE 60 HG23 -0.03 0.03 0.06 -0.04 0.93 0.95 1bdeA1 ILE 60 HD13 -0.04 -0.02 0.00 -0.04 0.88 0.78 1bdeA1 ILE 61 H -0.01 0.56 -0.14 -0.55 8.25 8.10 1bdeA1 ILE 61 HA -0.03 0.01 0.35 -0.75 4.18 3.75 1bdeA1 ILE 61 HB 0.02 0.14 0.23 -0.04 1.89 2.24 1bdeA1 ILE 61 HG12 0.00 -0.05 0.05 -0.04 1.49 1.45 1bdeA1 ILE 61 HG13 -0.01 0.02 0.08 -0.04 1.21 1.26 1bdeA1 ILE 61 HG23 0.02 -0.00 -0.12 -0.04 0.93 0.79 1bdeA1 ILE 61 HD13 0.06 -0.02 -0.07 -0.04 0.88 0.80 1bdeA1 ARG 62 H -0.03 0.19 -0.92 -0.55 8.46 7.15 1bdeA1 ARG 62 HA -0.05 0.07 0.47 -0.75 4.34 4.08 1bdeA1 ARG 62 HB2 -0.03 0.21 0.17 -0.04 1.90 2.22 1bdeA1 ARG 62 HB3 -0.03 -0.04 0.01 -0.04 1.80 1.70 1bdeA1 ARG 62 HG2 -0.00 -0.06 0.04 -0.04 1.67 1.61 1bdeA1 ARG 62 HG3 -0.00 0.21 0.09 -0.04 1.67 1.93 1bdeA1 ARG 62 HD2 -0.01 -0.04 0.03 -0.04 3.22 3.16 1bdeA1 ARG 62 HD3 -0.01 0.01 0.10 -0.04 3.22 3.27 1bdeA1 ILE 63 H -0.05 0.34 -0.02 -0.55 8.25 7.96 1bdeA1 ILE 63 HA -0.09 0.06 0.52 -0.75 4.18 3.91 1bdeA1 ILE 63 HB -0.05 -0.00 0.04 -0.04 1.89 1.83 1bdeA1 ILE 63 HG12 -0.03 -0.01 0.07 -0.04 1.49 1.47 1bdeA1 ILE 63 HG13 -0.04 0.16 0.25 -0.04 1.21 1.54 1bdeA1 ILE 63 HG23 -0.03 0.01 0.04 -0.04 0.93 0.90 1bdeA1 ILE 63 HD13 -0.05 -0.02 0.08 -0.04 0.88 0.85 1bdeA1 LEU 64 H -0.09 0.59 -0.20 -0.55 8.37 8.13 1bdeA1 LEU 64 HA -0.10 0.05 0.48 -0.75 4.35 4.02 1bdeA1 LEU 64 HB2 -0.06 -0.01 0.05 -0.04 1.64 1.58 1bdeA1 LEU 64 HB3 -0.07 0.10 0.09 -0.04 1.64 1.72 1bdeA1 LEU 64 HG -0.07 0.02 -0.20 -0.04 1.64 1.35 1bdeA1 LEU 64 HD13 -0.06 -0.01 0.03 -0.04 0.93 0.85 1bdeA1 LEU 64 HD23 -0.04 -0.01 -0.05 -0.04 0.89 0.75 1bdeA1 GLN 65 H -0.20 0.36 -0.41 -0.55 8.47 7.68 1bdeA1 GLN 65 HA -0.33 0.08 0.53 -0.75 4.36 3.88 1bdeA1 GLN 65 HB2 -0.22 0.24 0.28 -0.04 2.15 2.41 1bdeA1 GLN 65 HB3 -0.54 -0.04 0.04 -0.04 2.02 1.44 1bdeA1 GLN 65 HG2 0.06 -0.03 0.03 -0.04 2.40 2.42 1bdeA1 GLN 65 HG3 0.03 -0.04 0.03 -0.04 2.39 2.37 1bdeA1 GLN 65 HE21 -0.00 -0.09 0.05 -0.04 6.97 6.89 1bdeA1 GLN 65 HE22 0.03 -0.04 0.01 -0.04 7.69 7.65 1bdeA1 GLN 66 H -0.46 0.61 0.02 -0.55 8.47 8.10 1bdeA1 GLN 66 HA -0.65 0.01 0.35 -0.75 4.36 3.33 1bdeA1 GLN 66 HB2 -0.17 0.06 0.26 -0.04 2.15 2.25 1bdeA1 GLN 66 HB3 -0.08 -0.04 0.04 -0.04 2.02 1.91 1bdeA1 GLN 66 HG2 0.00 -0.05 0.07 -0.04 2.40 2.38 1bdeA1 GLN 66 HG3 -0.17 0.10 0.16 -0.04 2.39 2.45 1bdeA1 GLN 66 HE21 0.00 -0.02 -0.02 -0.04 6.97 6.89 1bdeA1 GLN 66 HE22 0.02 -0.01 0.01 -0.04 7.69 7.67 1bdeA1 LEU 67 H -0.23 0.57 -0.44 -0.55 8.37 7.73 1bdeA1 LEU 67 HA -0.03 0.05 0.70 -0.75 4.35 4.32 1bdeA1 LEU 67 HB2 -0.08 0.09 0.10 -0.04 1.64 1.71 1bdeA1 LEU 67 HB3 -0.04 -0.07 0.09 -0.04 1.64 1.58 1bdeA1 LEU 67 HG -0.08 0.04 0.08 -0.04 1.64 1.64 1bdeA1 LEU 67 HD13 -0.04 -0.03 -0.06 -0.04 0.93 0.76 1bdeA1 LEU 67 HD23 -0.01 -0.01 -0.01 -0.04 0.89 0.81 1bdeA1 LEU 68 H -0.24 0.40 -0.36 -0.55 8.37 7.62 1bdeA1 LEU 68 HA -0.08 0.04 0.73 -0.75 4.35 4.29 1bdeA1 LEU 68 HB2 -0.09 -0.01 0.17 -0.04 1.64 1.66 1bdeA1 LEU 68 HB3 -0.13 0.08 0.31 -0.04 1.64 1.87 1bdeA1 LEU 68 HG 0.05 -0.01 -0.01 -0.04 1.64 1.63 1bdeA1 LEU 68 HD13 -0.26 -0.03 0.12 -0.04 0.93 0.72 1bdeA1 LEU 68 HD23 -0.00 -0.02 0.01 -0.04 0.89 0.84 1bdeA1 PHE 69 H -0.04 0.21 -0.64 -0.55 8.34 7.32 1bdeA1 PHE 69 HA 0.17 0.09 0.63 -0.75 4.62 4.76 1bdeA1 PHE 69 HB2 0.06 0.23 0.15 -0.04 3.15 3.55 1bdeA1 PHE 69 HB3 0.07 -0.07 -0.00 -0.04 3.06 3.01 1bdeA1 PHE 69 HD2 0.02 -0.01 -0.15 -0.04 7.28 7.09 1bdeA1 PHE 69 HE2 -0.00 -0.02 -0.06 -0.04 7.38 7.26 1bdeA1 PHE 69 HZ -0.01 -0.01 -0.06 -0.04 7.32 7.20 1bdeA1 ILE 70 H 0.19 0.32 -0.09 -0.55 8.25 8.12 1bdeA1 ILE 70 HA 0.17 0.04 0.35 -0.75 4.18 3.98 1bdeA1 ILE 70 HB 0.09 -0.02 0.04 -0.04 1.89 1.96 1bdeA1 ILE 70 HG12 0.12 0.04 0.06 -0.04 1.49 1.67 1bdeA1 ILE 70 HG13 0.10 -0.06 -0.10 -0.04 1.21 1.11 1bdeA1 ILE 70 HG23 0.08 0.07 0.14 -0.04 0.93 1.18 1bdeA1 ILE 70 HD13 0.03 -0.04 0.13 -0.04 0.88 0.97 1bdeA1 HIS 71 H 0.32 0.31 -0.46 -0.55 8.41 8.03 1bdeA1 HIS 71 HA 0.06 0.01 0.38 -0.75 4.63 4.34 1bdeA1 HIS 71 HB2 0.06 -0.02 0.10 -0.04 3.26 3.36 1bdeA1 HIS 71 HB3 0.07 0.07 0.09 -0.04 3.20 3.39 1bdeA1 HIS 71 HD2 0.07 -0.04 -0.02 -0.04 6.97 6.95 1bdeA1 HIS 71 HE1 0.18 -0.03 0.05 -0.04 7.75 7.91 1bdeA1 PHE 72 H 0.37 0.56 -0.50 -0.55 8.34 8.22 1bdeA1 PHE 72 HA -0.27 0.01 0.65 -0.75 4.62 4.26 1bdeA1 PHE 72 HB2 -0.14 0.00 0.11 -0.04 3.15 3.09 1bdeA1 PHE 72 HB3 0.01 0.14 0.08 -0.04 3.06 3.26 1bdeA1 PHE 72 HD2 -0.11 0.01 -0.06 -0.04 7.28 7.09 1bdeA1 PHE 72 HE2 -0.04 0.00 0.01 -0.04 7.38 7.31 1bdeA1 PHE 72 HZ -0.04 0.00 0.02 -0.04 7.32 7.27 1bdeA1 ARG 73 H 0.15 0.41 -0.21 -0.55 8.46 8.26 1bdeA1 ARG 73 HA 0.05 0.15 0.61 -0.75 4.34 4.39 1bdeA1 ARG 73 HB2 0.11 0.03 0.08 -0.04 1.90 2.08 1bdeA1 ARG 73 HB3 0.08 -0.01 0.06 -0.04 1.80 1.88 1bdeA1 ARG 73 HG2 0.20 0.02 -0.22 -0.04 1.67 1.64 1bdeA1 ARG 73 HG3 0.22 0.18 -0.13 -0.04 1.67 1.90 1bdeA1 ARG 73 HD2 0.14 -0.03 -0.10 -0.04 3.22 3.20 1bdeA1 ARG 73 HD3 0.10 -0.00 -0.05 -0.04 3.22 3.23 1bdeA1 ILE 74 H 0.04 0.26 -0.19 -0.55 8.25 7.81 1bdeA1 ILE 74 HA 0.04 0.14 0.71 -0.75 4.18 4.32 1bdeA1 ILE 74 HB 0.07 -0.01 0.13 -0.04 1.89 2.04 1bdeA1 ILE 74 HG12 0.06 0.00 -0.05 -0.04 1.49 1.46 1bdeA1 ILE 74 HG13 0.07 0.03 -0.13 -0.04 1.21 1.14 1bdeA1 ILE 74 HG23 0.07 -0.01 -0.09 -0.04 0.93 0.86 1bdeA1 ILE 74 HD13 0.07 -0.03 -0.16 -0.04 0.88 0.72 1bdeA1 GLY 75 H -0.06 0.65 0.11 -0.55 8.43 8.58 1bdeA1 GLY 75 HA2 -0.06 0.05 0.46 -0.51 4.01 3.95 1bdeA1 GLY 75 HA3 -0.13 0.12 0.40 -0.51 4.01 3.89 1bdeA1 CYS 76 H -0.32 0.23 -0.06 -0.55 8.50 7.80 1bdeA1 CYS 76 HA -0.19 0.02 0.22 -0.75 4.58 3.88 1bdeA1 CYS 76 HB2 -0.48 0.31 0.08 -0.04 2.97 2.84 1bdeA1 CYS 76 HB3 -0.33 -0.02 0.17 -0.04 2.97 2.74 1bdeA1 ARG 77 H -0.06 0.06 -1.52 -0.55 8.46 6.39 1bdeA1 ARG 77 HA -0.03 0.14 0.82 -0.75 4.34 4.52 1bdeA1 ARG 77 HB2 -0.02 -0.01 -0.24 -0.04 1.90 1.59 1bdeA1 ARG 77 HB3 0.00 0.08 0.01 -0.04 1.80 1.85 1bdeA1 ARG 77 HG2 -0.01 -0.03 -0.01 -0.04 1.67 1.59 1bdeA1 ARG 77 HG3 -0.01 -0.05 0.04 -0.04 1.67 1.60 1bdeA1 ARG 77 HD2 0.01 0.02 0.02 -0.04 3.22 3.23 1bdeA1 ARG 77 HD3 0.00 -0.07 0.02 -0.04 3.22 3.13 1bdeA1 HIS 78 H 0.06 0.52 0.15 -0.55 8.41 8.59 1bdeA1 HIS 78 HA -0.02 0.08 0.64 -0.75 4.63 4.58 1bdeA1 HIS 78 HB2 -0.02 -0.01 0.18 -0.04 3.26 3.38 1bdeA1 HIS 78 HB3 -0.03 0.02 0.17 -0.04 3.20 3.32 1bdeA1 HIS 78 HD2 -0.00 -0.02 0.01 -0.04 6.97 6.91 1bdeA1 HIS 78 HE1 -0.01 -0.02 0.03 -0.04 7.75 7.71 1bdeA1 SER 79 H 0.00 0.62 0.13 -0.55 8.46 8.67 1bdeA1 SER 79 HA -0.00 0.21 0.86 -0.75 4.49 4.80 1bdeA1 SER 79 HB2 -0.16 0.01 -0.08 -0.04 3.95 3.68 1bdeA1 SER 79 HB3 -0.08 0.01 0.09 -0.04 3.93 3.91 1bdeA1 ARG 80 H -0.01 0.25 -0.40 -0.55 8.46 7.75 1bdeA1 ARG 80 HA -0.05 0.10 0.36 -0.75 4.34 3.99 1bdeA1 ARG 80 HB2 -0.04 0.09 -0.14 -0.04 1.90 1.77 1bdeA1 ARG 80 HB3 -0.03 -0.03 0.13 -0.04 1.80 1.83 1bdeA1 ARG 80 HG2 -0.10 -0.09 0.00 -0.04 1.67 1.45 1bdeA1 ARG 80 HG3 -0.06 0.07 0.08 -0.04 1.67 1.72 1bdeA1 ARG 80 HD2 -0.06 0.00 -0.02 -0.04 3.22 3.10 1bdeA1 ARG 80 HD3 -0.06 0.01 0.03 -0.04 3.22 3.16 1bdeA1 ILE 81 H -0.02 0.50 -0.87 -0.55 8.25 7.31 1bdeA1 ILE 81 HA -0.01 0.09 0.45 -0.75 4.18 3.95 1bdeA1 ILE 81 HB -0.01 0.02 0.14 -0.04 1.89 2.00 1bdeA1 ILE 81 HG12 -0.00 -0.02 -0.13 -0.04 1.49 1.29 1bdeA1 ILE 81 HG13 0.00 0.00 -0.00 -0.04 1.21 1.17 1bdeA1 ILE 81 HG23 -0.01 -0.01 0.03 -0.04 0.93 0.90 1bdeA1 ILE 81 HD13 0.01 0.01 -0.20 -0.04 0.88 0.65 1bdeA1 GLY 82 H -0.02 0.61 -0.37 -0.55 8.43 8.10 1bdeA1 GLY 82 HA2 -0.01 0.15 0.43 -0.51 4.01 4.06 1bdeA1 GLY 82 HA3 -0.02 0.03 0.06 -0.51 4.01 3.57