============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 6 rings ring int. center anis. iso. TYR 1 0.840 5.033 7.070 7.957 -99.200 -91.000 TRP 5 1.040 0.203 -2.755 -0.575 -99.200 -91.000 TRP6 5 1.020 -1.529 -3.471 -1.953 -99.200 -91.000 PHE 20 1.000 -1.591 -24.531 -7.113 -99.200 -91.000 HIS 22 0.900 -12.424 -26.204 -5.619 -99.200 -91.000 PHE 23 1.000 -10.609 -22.424 -10.438 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1dsjA7 TYR 50 H -0.05 0.18 0.04 -0.55 8.29 7.91 1dsjA7 TYR 50 HA 0.02 -0.06 0.18 -0.75 4.56 3.94 1dsjA7 TYR 50 HB2 0.02 0.02 0.12 -0.04 3.06 3.17 1dsjA7 TYR 50 HB3 0.01 -0.00 0.12 -0.04 2.98 3.08 1dsjA7 TYR 50 HD2 0.01 -0.01 0.03 -0.04 7.15 7.14 1dsjA7 TYR 50 HE2 0.01 0.01 0.02 -0.04 6.85 6.84 1dsjA7 GLY 51 H 0.05 0.02 0.15 -0.55 8.43 8.11 1dsjA7 GLY 51 HA2 0.11 0.09 0.43 -0.51 4.01 4.14 1dsjA7 GLY 51 HA3 0.15 0.14 0.41 -0.51 4.01 4.20 1dsjA7 ASP 52 H 0.06 0.08 0.17 -0.55 8.40 8.15 1dsjA7 ASP 52 HA 0.16 0.18 0.60 -0.75 4.63 4.82 1dsjA7 ASP 52 HB2 0.05 0.04 0.20 -0.04 2.71 2.97 1dsjA7 ASP 52 HB3 0.03 0.05 0.13 -0.04 2.70 2.87 1dsjA7 THR 53 H 0.06 0.24 -0.92 -0.55 8.28 7.11 1dsjA7 THR 53 HA -0.06 0.12 0.41 -0.75 4.39 4.12 1dsjA7 THR 53 HB -0.43 0.07 -0.04 -0.04 4.32 3.88 1dsjA7 THR 53 HG23 -0.14 0.02 0.03 -0.04 1.22 1.09 1dsjA7 TRP 54 H 0.13 0.21 -0.35 -0.55 7.97 7.42 1dsjA7 TRP 54 HA 0.00 0.06 0.38 -0.75 4.62 4.31 1dsjA7 TRP 54 HB2 -0.00 0.05 0.04 -0.04 3.23 3.28 1dsjA7 TRP 54 HB3 -0.00 0.02 0.06 -0.04 3.23 3.27 1dsjA7 TRP 54 HD1 0.00 0.28 0.18 -0.04 7.22 7.64 1dsjA7 TRP 54 HE1 0.01 0.04 0.06 -0.04 10.20 10.27 1dsjA7 TRP 54 HE3 -0.00 -0.07 0.06 -0.04 7.59 7.54 1dsjA7 TRP 54 HZ2 0.00 0.03 0.01 -0.04 7.44 7.45 1dsjA7 TRP 54 HZ3 -0.00 0.01 0.01 -0.04 7.13 7.11 1dsjA7 TRP 54 HH2 0.00 0.03 0.01 -0.04 7.19 7.19 1dsjA7 ALA 55 H 0.12 0.45 -0.54 -0.55 8.40 7.88 1dsjA7 ALA 55 HA 0.09 0.06 0.39 -0.75 4.34 4.13 1dsjA7 ALA 55 HB3 0.04 0.03 0.08 -0.04 1.41 1.52 1dsjA7 GLY 56 H 0.00 0.40 -0.35 -0.55 8.43 7.94 1dsjA7 GLY 56 HA2 -0.00 0.10 0.47 -0.51 4.01 4.07 1dsjA7 GLY 56 HA3 -0.04 0.08 0.32 -0.51 4.01 3.87 1dsjA7 VAL 57 H -0.03 0.23 -0.06 -0.55 8.24 7.83 1dsjA7 VAL 57 HA -0.00 0.04 0.40 -0.75 4.13 3.81 1dsjA7 VAL 57 HB 0.23 0.18 0.26 -0.04 2.12 2.74 1dsjA7 VAL 57 HG13 0.24 -0.00 -0.05 -0.04 0.97 1.12 1dsjA7 VAL 57 HG23 -0.35 0.02 0.05 -0.04 0.95 0.62 1dsjA7 GLU 58 H 0.12 0.68 -0.15 -0.55 8.60 8.71 1dsjA7 GLU 58 HA 0.07 -0.04 0.40 -0.75 4.29 3.96 1dsjA7 GLU 58 HB2 0.08 0.09 0.13 -0.04 2.09 2.36 1dsjA7 GLU 58 HB3 0.05 0.03 -0.02 -0.04 1.99 2.01 1dsjA7 GLU 58 HG2 0.10 -0.03 0.03 -0.04 2.34 2.40 1dsjA7 GLU 58 HG3 0.06 0.00 0.00 -0.04 2.34 2.36 1dsjA7 ALA 59 H 0.03 0.43 -0.68 -0.55 8.40 7.64 1dsjA7 ALA 59 HA 0.02 0.05 0.49 -0.75 4.34 4.15 1dsjA7 ALA 59 HB3 0.01 0.04 0.14 -0.04 1.41 1.56 1dsjA7 ILE 60 H 0.03 0.47 -0.19 -0.55 8.25 8.01 1dsjA7 ILE 60 HA 0.02 0.11 0.64 -0.75 4.18 4.20 1dsjA7 ILE 60 HB 0.03 0.02 0.21 -0.04 1.89 2.10 1dsjA7 ILE 60 HG12 0.00 -0.02 -0.00 -0.04 1.49 1.43 1dsjA7 ILE 60 HG13 0.01 0.27 0.20 -0.04 1.21 1.64 1dsjA7 ILE 60 HG23 0.01 -0.02 0.02 -0.04 0.93 0.91 1dsjA7 ILE 60 HD13 -0.02 -0.03 -0.01 -0.04 0.88 0.79 1dsjA7 ILE 61 H 0.04 0.59 0.13 -0.55 8.25 8.46 1dsjA7 ILE 61 HA 0.04 -0.11 0.48 -0.75 4.18 3.84 1dsjA7 ILE 61 HB 0.04 -0.02 0.08 -0.04 1.89 1.94 1dsjA7 ILE 61 HG12 0.06 -0.04 0.00 -0.04 1.49 1.47 1dsjA7 ILE 61 HG13 0.04 0.15 0.16 -0.04 1.21 1.52 1dsjA7 ILE 61 HG23 0.07 0.06 0.02 -0.04 0.93 1.04 1dsjA7 ILE 61 HD13 0.02 0.00 -0.31 -0.04 0.88 0.56 1dsjA7 ARG 62 H 0.03 0.41 -0.52 -0.55 8.46 7.82 1dsjA7 ARG 62 HA 0.02 -0.01 0.31 -0.75 4.34 3.90 1dsjA7 ARG 62 HB2 0.02 0.10 0.20 -0.04 1.90 2.18 1dsjA7 ARG 62 HB3 0.02 0.02 -0.08 -0.04 1.80 1.73 1dsjA7 ARG 62 HG2 0.02 -0.04 0.03 -0.04 1.67 1.64 1dsjA7 ARG 62 HG3 0.02 -0.04 0.08 -0.04 1.67 1.69 1dsjA7 ARG 62 HD2 0.02 -0.06 0.05 -0.04 3.22 3.19 1dsjA7 ARG 62 HD3 0.02 0.00 -0.03 -0.04 3.22 3.17 1dsjA7 ILE 63 H 0.03 0.35 -0.63 -0.55 8.25 7.45 1dsjA7 ILE 63 HA 0.04 0.15 0.85 -0.75 4.18 4.47 1dsjA7 ILE 63 HB 0.03 0.03 -0.06 -0.04 1.89 1.84 1dsjA7 ILE 63 HG12 0.03 -0.02 -0.07 -0.04 1.49 1.39 1dsjA7 ILE 63 HG13 0.04 -0.04 0.13 -0.04 1.21 1.29 1dsjA7 ILE 63 HG23 0.02 0.03 0.10 -0.04 0.93 1.04 1dsjA7 ILE 63 HD13 0.02 0.00 0.01 -0.04 0.88 0.87 1dsjA7 LEU 64 H 0.04 0.59 0.20 -0.55 8.37 8.65 1dsjA7 LEU 64 HA 0.04 0.08 0.48 -0.75 4.35 4.19 1dsjA7 LEU 64 HB2 0.03 0.07 0.09 -0.04 1.64 1.78 1dsjA7 LEU 64 HB3 0.03 -0.11 0.20 -0.04 1.64 1.72 1dsjA7 LEU 64 HG 0.04 -0.01 -0.16 -0.04 1.64 1.46 1dsjA7 LEU 64 HD13 0.03 0.00 0.01 -0.04 0.93 0.93 1dsjA7 LEU 64 HD23 0.02 0.00 -0.01 -0.04 0.89 0.86 1dsjA7 GLN 65 H 0.04 0.24 0.16 -0.55 8.47 8.36 1dsjA7 GLN 65 HA 0.08 0.03 0.48 -0.75 4.36 4.20 1dsjA7 GLN 65 HB2 0.03 0.12 0.05 -0.04 2.15 2.31 1dsjA7 GLN 65 HB3 0.05 0.01 0.11 -0.04 2.02 2.15 1dsjA7 GLN 65 HG2 0.01 0.04 0.04 -0.04 2.40 2.45 1dsjA7 GLN 65 HG3 0.03 -0.01 0.03 -0.04 2.39 2.40 1dsjA7 GLN 65 HE21 0.01 0.03 0.02 -0.04 6.97 6.99 1dsjA7 GLN 65 HE22 0.03 -0.03 0.04 -0.04 7.69 7.68 1dsjA7 GLN 66 H 0.08 0.15 -1.11 -0.55 8.47 7.04 1dsjA7 GLN 66 HA 0.20 0.10 0.58 -0.75 4.36 4.48 1dsjA7 GLN 66 HB2 0.07 0.08 0.04 -0.04 2.15 2.30 1dsjA7 GLN 66 HB3 0.10 -0.03 0.04 -0.04 2.02 2.09 1dsjA7 GLN 66 HG2 0.05 0.17 0.08 -0.04 2.40 2.66 1dsjA7 GLN 66 HG3 0.07 -0.07 0.01 -0.04 2.39 2.36 1dsjA7 GLN 66 HE21 0.02 -0.04 -0.26 -0.04 6.97 6.64 1dsjA7 GLN 66 HE22 0.05 0.07 -0.52 -0.04 7.69 7.25 1dsjA7 LEU 67 H 0.09 0.49 -0.10 -0.55 8.37 8.30 1dsjA7 LEU 67 HA 0.09 0.10 0.64 -0.75 4.35 4.43 1dsjA7 LEU 67 HB2 0.06 0.11 0.25 -0.04 1.64 2.02 1dsjA7 LEU 67 HB3 0.06 -0.05 0.09 -0.04 1.64 1.69 1dsjA7 LEU 67 HG 0.06 0.15 0.16 -0.04 1.64 1.97 1dsjA7 LEU 67 HD13 0.03 -0.03 0.03 -0.04 0.93 0.93 1dsjA7 LEU 67 HD23 0.05 -0.01 0.01 -0.04 0.89 0.90 1dsjA7 LEU 68 H 0.12 0.50 0.02 -0.55 8.37 8.47 1dsjA7 LEU 68 HA 0.23 0.11 0.65 -0.75 4.35 4.59 1dsjA7 LEU 68 HB2 0.11 -0.02 0.11 -0.04 1.64 1.81 1dsjA7 LEU 68 HB3 0.15 0.01 -0.01 -0.04 1.64 1.75 1dsjA7 LEU 68 HG 0.07 0.08 0.03 -0.04 1.64 1.78 1dsjA7 LEU 68 HD13 0.04 -0.02 -0.07 -0.04 0.93 0.84 1dsjA7 LEU 68 HD23 0.12 0.01 -0.01 -0.04 0.89 0.97 1dsjA7 PHE 69 H 0.25 0.45 -0.32 -0.55 8.34 8.17 1dsjA7 PHE 69 HA 0.11 0.04 0.47 -0.75 4.62 4.50 1dsjA7 PHE 69 HB2 0.03 -0.04 0.13 -0.04 3.15 3.23 1dsjA7 PHE 69 HB3 0.05 0.17 0.23 -0.04 3.06 3.46 1dsjA7 PHE 69 HD2 0.04 0.03 0.02 -0.04 7.28 7.33 1dsjA7 PHE 69 HE2 0.03 0.00 -0.02 -0.04 7.38 7.35 1dsjA7 PHE 69 HZ 0.02 0.00 -0.03 -0.04 7.32 7.28 1dsjA7 ILE 70 H 0.07 0.27 -0.54 -0.55 8.25 7.50 1dsjA7 ILE 70 HA -0.59 0.10 0.58 -0.75 4.18 3.51 1dsjA7 ILE 70 HB -0.11 -0.04 0.07 -0.04 1.89 1.77 1dsjA7 ILE 70 HG12 0.05 -0.00 0.13 -0.04 1.49 1.63 1dsjA7 ILE 70 HG13 0.06 -0.04 0.22 -0.04 1.21 1.41 1dsjA7 ILE 70 HG23 0.01 0.02 0.04 -0.04 0.93 0.96 1dsjA7 ILE 70 HD13 0.03 -0.02 -0.12 -0.04 0.88 0.73 1dsjA7 HIS 71 H 0.12 0.41 -0.29 -0.55 8.41 8.11 1dsjA7 HIS 71 HA -0.08 0.05 0.47 -0.75 4.63 4.31 1dsjA7 HIS 71 HB2 0.00 0.12 0.18 -0.04 3.26 3.53 1dsjA7 HIS 71 HB3 0.06 0.00 0.18 -0.04 3.20 3.40 1dsjA7 HIS 71 HD2 -0.46 0.03 -0.23 -0.04 6.97 6.27 1dsjA7 HIS 71 HE1 -0.07 -0.02 0.01 -0.04 7.75 7.63 1dsjA7 PHE 72 H 0.24 0.54 -0.27 -0.55 8.34 8.30 1dsjA7 PHE 72 HA 0.02 0.06 0.51 -0.75 4.62 4.45 1dsjA7 PHE 72 HB2 0.05 0.23 0.15 -0.04 3.15 3.55 1dsjA7 PHE 72 HB3 0.04 -0.02 -0.07 -0.04 3.06 2.96 1dsjA7 PHE 72 HD2 0.06 0.05 0.02 -0.04 7.28 7.38 1dsjA7 PHE 72 HE2 0.03 -0.03 -0.01 -0.04 7.38 7.33 1dsjA7 PHE 72 HZ 0.04 -0.02 -0.02 -0.04 7.32 7.27 1dsjA7 ARG 73 H -0.11 0.56 -0.12 -0.55 8.46 8.24 1dsjA7 ARG 73 HA -0.02 0.01 0.43 -0.75 4.34 4.02 1dsjA7 ARG 73 HB2 -0.58 0.03 0.17 -0.04 1.90 1.47 1dsjA7 ARG 73 HB3 -0.55 -0.03 0.15 -0.04 1.80 1.33 1dsjA7 ARG 73 HG2 -0.17 -0.06 -0.01 -0.04 1.67 1.40 1dsjA7 ARG 73 HG3 -0.10 0.02 -0.12 -0.04 1.67 1.42 1dsjA7 ARG 73 HD2 0.04 0.03 0.09 -0.04 3.22 3.34 1dsjA7 ARG 73 HD3 0.21 -0.04 0.03 -0.04 3.22 3.38 1dsjA7 ILE 74 H -0.18 0.39 -0.31 -0.55 8.25 7.60 1dsjA7 ILE 74 HA -0.10 0.08 0.66 -0.75 4.18 4.06 1dsjA7 ILE 74 HB -0.17 0.09 0.12 -0.04 1.89 1.88 1dsjA7 ILE 74 HG12 -0.11 -0.04 -0.05 -0.04 1.49 1.25 1dsjA7 ILE 74 HG13 -0.19 0.04 0.08 -0.04 1.21 1.10 1dsjA7 ILE 74 HG23 -0.10 -0.03 -0.05 -0.04 0.93 0.71 1dsjA7 ILE 74 HD13 -0.09 -0.03 0.00 -0.04 0.88 0.72 1dsjA7 GLY 75 H -0.26 0.43 -0.16 -0.55 8.43 7.89 1dsjA7 GLY 75 HA2 -0.18 0.13 0.64 -0.51 4.01 4.09 1dsjA7 GLY 75 HA3 -0.37 -0.03 0.21 -0.51 4.01 3.31