============================================================================= 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 1.089 4.970 -0.780 -99.200 -91.000 TRP 5 1.040 0.309 -3.202 -0.938 -99.200 -91.000 TRP6 5 1.020 -1.138 -4.244 -2.427 -99.200 -91.000 PHE 20 1.000 -1.232 -25.318 -6.651 -99.200 -91.000 HIS 22 0.900 -12.523 -25.770 -4.764 -99.200 -91.000 PHE 23 1.000 -10.011 -22.266 -10.885 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1dsjA14 TYR 50 H 0.10 0.01 0.06 -0.55 8.29 7.91 1dsjA14 TYR 50 HA 0.05 -0.11 0.25 -0.75 4.56 4.00 1dsjA14 TYR 50 HB2 0.03 0.03 0.08 -0.04 3.06 3.16 1dsjA14 TYR 50 HB3 0.04 0.03 0.14 -0.04 2.98 3.15 1dsjA14 TYR 50 HD2 0.05 0.01 -0.05 -0.04 7.15 7.11 1dsjA14 TYR 50 HE2 0.06 0.02 -0.02 -0.04 6.85 6.86 1dsjA14 GLY 51 H -0.10 0.05 0.14 -0.55 8.43 7.97 1dsjA14 GLY 51 HA2 0.32 0.05 0.37 -0.51 4.01 4.23 1dsjA14 GLY 51 HA3 0.17 0.36 0.87 -0.51 4.01 4.89 1dsjA14 ASP 52 H 0.06 0.14 -0.02 -0.55 8.40 8.04 1dsjA14 ASP 52 HA 0.09 0.19 0.45 -0.75 4.63 4.60 1dsjA14 ASP 52 HB2 0.02 -0.00 0.02 -0.04 2.71 2.70 1dsjA14 ASP 52 HB3 0.03 0.08 0.10 -0.04 2.70 2.87 1dsjA14 THR 53 H -0.01 -0.05 -0.37 -0.55 8.28 7.30 1dsjA14 THR 53 HA -0.10 0.15 0.41 -0.75 4.39 4.10 1dsjA14 THR 53 HB -0.50 0.09 -0.04 -0.04 4.32 3.82 1dsjA14 THR 53 HG23 -0.20 0.04 0.06 -0.04 1.22 1.07 1dsjA14 TRP 54 H 0.13 0.24 -0.52 -0.55 7.97 7.27 1dsjA14 TRP 54 HA -0.04 0.03 0.35 -0.75 4.62 4.22 1dsjA14 TRP 54 HB2 -0.03 0.25 0.10 -0.04 3.23 3.51 1dsjA14 TRP 54 HB3 -0.03 0.00 0.07 -0.04 3.23 3.24 1dsjA14 TRP 54 HD1 -0.08 0.04 0.16 -0.04 7.22 7.29 1dsjA14 TRP 54 HE1 -0.11 0.01 0.02 -0.04 10.20 10.07 1dsjA14 TRP 54 HE3 -0.03 -0.05 0.03 -0.04 7.59 7.51 1dsjA14 TRP 54 HZ2 -0.04 0.02 -0.00 -0.04 7.44 7.38 1dsjA14 TRP 54 HZ3 -0.02 0.02 -0.00 -0.04 7.13 7.08 1dsjA14 TRP 54 HH2 -0.02 0.03 -0.00 -0.04 7.19 7.16 1dsjA14 ALA 55 H 0.09 0.46 -0.59 -0.55 8.40 7.82 1dsjA14 ALA 55 HA 0.08 0.08 0.45 -0.75 4.34 4.19 1dsjA14 ALA 55 HB3 0.04 0.02 0.09 -0.04 1.41 1.52 1dsjA14 GLY 56 H -0.02 0.32 -0.22 -0.55 8.43 7.97 1dsjA14 GLY 56 HA2 -0.01 0.11 0.51 -0.51 4.01 4.11 1dsjA14 GLY 56 HA3 -0.05 0.06 0.33 -0.51 4.01 3.84 1dsjA14 VAL 57 H -0.08 0.33 -0.03 -0.55 8.24 7.91 1dsjA14 VAL 57 HA -0.05 0.03 0.38 -0.75 4.13 3.73 1dsjA14 VAL 57 HB 0.12 0.13 0.22 -0.04 2.12 2.55 1dsjA14 VAL 57 HG13 0.10 -0.00 -0.04 -0.04 0.97 0.99 1dsjA14 VAL 57 HG23 -0.55 0.05 0.02 -0.04 0.95 0.43 1dsjA14 GLU 58 H 0.10 0.71 -0.24 -0.55 8.60 8.62 1dsjA14 GLU 58 HA 0.08 -0.05 0.39 -0.75 4.29 3.96 1dsjA14 GLU 58 HB2 0.06 0.18 0.12 -0.04 2.09 2.41 1dsjA14 GLU 58 HB3 0.04 -0.02 0.02 -0.04 1.99 1.99 1dsjA14 GLU 58 HG2 0.16 -0.00 0.08 -0.04 2.34 2.54 1dsjA14 GLU 58 HG3 0.09 -0.03 -0.01 -0.04 2.34 2.35 1dsjA14 ALA 59 H 0.02 0.43 -0.60 -0.55 8.40 7.71 1dsjA14 ALA 59 HA 0.01 0.05 0.48 -0.75 4.34 4.13 1dsjA14 ALA 59 HB3 0.00 0.04 0.14 -0.04 1.41 1.55 1dsjA14 ILE 60 H 0.01 0.42 -0.21 -0.55 8.25 7.92 1dsjA14 ILE 60 HA 0.00 0.09 0.56 -0.75 4.18 4.08 1dsjA14 ILE 60 HB 0.00 0.03 0.22 -0.04 1.89 2.11 1dsjA14 ILE 60 HG12 -0.02 -0.02 -0.02 -0.04 1.49 1.40 1dsjA14 ILE 60 HG13 -0.02 0.27 0.12 -0.04 1.21 1.54 1dsjA14 ILE 60 HG23 -0.01 -0.02 0.00 -0.04 0.93 0.86 1dsjA14 ILE 60 HD13 -0.05 -0.03 -0.03 -0.04 0.88 0.72 1dsjA14 ILE 61 H 0.03 0.64 0.12 -0.55 8.25 8.50 1dsjA14 ILE 61 HA 0.03 -0.08 0.43 -0.75 4.18 3.80 1dsjA14 ILE 61 HB 0.04 -0.02 0.05 -0.04 1.89 1.92 1dsjA14 ILE 61 HG12 0.07 -0.05 -0.00 -0.04 1.49 1.47 1dsjA14 ILE 61 HG13 0.04 0.14 0.19 -0.04 1.21 1.53 1dsjA14 ILE 61 HG23 0.08 0.06 0.01 -0.04 0.93 1.03 1dsjA14 ILE 61 HD13 0.02 0.01 -0.27 -0.04 0.88 0.59 1dsjA14 ARG 62 H 0.02 0.50 -0.37 -0.55 8.46 8.06 1dsjA14 ARG 62 HA 0.00 -0.02 0.33 -0.75 4.34 3.90 1dsjA14 ARG 62 HB2 0.01 0.15 0.10 -0.04 1.90 2.11 1dsjA14 ARG 62 HB3 0.01 -0.05 -0.00 -0.04 1.80 1.72 1dsjA14 ARG 62 HG2 0.01 -0.04 0.10 -0.04 1.67 1.70 1dsjA14 ARG 62 HG3 0.01 -0.04 -0.01 -0.04 1.67 1.60 1dsjA14 ARG 62 HD2 0.00 -0.04 0.01 -0.04 3.22 3.15 1dsjA14 ARG 62 HD3 0.00 -0.01 0.02 -0.04 3.22 3.19 1dsjA14 ILE 63 H 0.01 0.38 -0.48 -0.55 8.25 7.61 1dsjA14 ILE 63 HA 0.02 0.11 0.85 -0.75 4.18 4.42 1dsjA14 ILE 63 HB 0.01 0.11 0.14 -0.04 1.89 2.11 1dsjA14 ILE 63 HG12 0.01 -0.04 0.00 -0.04 1.49 1.43 1dsjA14 ILE 63 HG13 0.01 0.05 -0.16 -0.04 1.21 1.07 1dsjA14 ILE 63 HG23 0.02 -0.02 0.01 -0.04 0.93 0.90 1dsjA14 ILE 63 HD13 0.01 -0.03 -0.02 -0.04 0.88 0.80 1dsjA14 LEU 64 H 0.02 0.50 0.10 -0.55 8.37 8.44 1dsjA14 LEU 64 HA 0.02 0.07 0.41 -0.75 4.35 4.09 1dsjA14 LEU 64 HB2 0.01 0.11 -0.03 -0.04 1.64 1.70 1dsjA14 LEU 64 HB3 0.02 -0.08 0.28 -0.04 1.64 1.82 1dsjA14 LEU 64 HG 0.02 -0.01 -0.02 -0.04 1.64 1.59 1dsjA14 LEU 64 HD13 0.01 0.01 -0.01 -0.04 0.93 0.90 1dsjA14 LEU 64 HD23 0.02 -0.00 -0.00 -0.04 0.89 0.86 1dsjA14 GLN 65 H 0.03 0.21 0.12 -0.55 8.47 8.27 1dsjA14 GLN 65 HA 0.06 0.08 0.49 -0.75 4.36 4.23 1dsjA14 GLN 65 HB2 0.04 0.00 0.12 -0.04 2.15 2.28 1dsjA14 GLN 65 HB3 0.01 0.02 0.10 -0.04 2.02 2.11 1dsjA14 GLN 65 HG2 0.02 0.08 -0.17 -0.04 2.40 2.30 1dsjA14 GLN 65 HG3 0.01 0.02 -0.02 -0.04 2.39 2.36 1dsjA14 GLN 65 HE21 0.01 0.03 -0.03 -0.04 6.97 6.95 1dsjA14 GLN 65 HE22 0.02 -0.06 0.04 -0.04 7.69 7.65 1dsjA14 GLN 66 H 0.05 0.15 -1.29 -0.55 8.47 6.82 1dsjA14 GLN 66 HA 0.07 0.07 0.43 -0.75 4.36 4.17 1dsjA14 GLN 66 HB2 0.03 0.04 -0.12 -0.04 2.15 2.06 1dsjA14 GLN 66 HB3 0.05 -0.01 -0.00 -0.04 2.02 2.01 1dsjA14 GLN 66 HG2 0.00 0.10 0.14 -0.04 2.40 2.60 1dsjA14 GLN 66 HG3 -0.01 -0.11 0.08 -0.04 2.39 2.31 1dsjA14 GLN 66 HE21 0.02 -0.15 -0.22 -0.04 6.97 6.57 1dsjA14 GLN 66 HE22 -0.01 -0.08 -0.13 -0.04 7.69 7.44 1dsjA14 LEU 67 H 0.07 0.55 -0.10 -0.55 8.37 8.35 1dsjA14 LEU 67 HA 0.12 0.09 0.54 -0.75 4.35 4.35 1dsjA14 LEU 67 HB2 0.06 0.09 0.13 -0.04 1.64 1.88 1dsjA14 LEU 67 HB3 0.08 -0.04 0.11 -0.04 1.64 1.75 1dsjA14 LEU 67 HG 0.05 0.26 0.22 -0.04 1.64 2.14 1dsjA14 LEU 67 HD13 0.03 -0.02 0.08 -0.04 0.93 0.98 1dsjA14 LEU 67 HD23 0.06 -0.02 -0.00 -0.04 0.89 0.89 1dsjA14 LEU 68 H 0.12 0.18 -0.43 -0.55 8.37 7.69 1dsjA14 LEU 68 HA 0.21 0.08 0.54 -0.75 4.35 4.43 1dsjA14 LEU 68 HB2 0.11 0.02 0.14 -0.04 1.64 1.87 1dsjA14 LEU 68 HB3 0.20 0.01 -0.00 -0.04 1.64 1.80 1dsjA14 LEU 68 HG 0.05 0.08 -0.01 -0.04 1.64 1.72 1dsjA14 LEU 68 HD13 0.03 -0.02 -0.08 -0.04 0.93 0.82 1dsjA14 LEU 68 HD23 0.07 0.01 -0.04 -0.04 0.89 0.88 1dsjA14 PHE 69 H 0.26 0.43 -0.41 -0.55 8.34 8.07 1dsjA14 PHE 69 HA 0.09 0.02 0.42 -0.75 4.62 4.40 1dsjA14 PHE 69 HB2 0.04 0.03 0.17 -0.04 3.15 3.34 1dsjA14 PHE 69 HB3 0.05 0.27 0.20 -0.04 3.06 3.54 1dsjA14 PHE 69 HD2 0.03 0.02 -0.01 -0.04 7.28 7.28 1dsjA14 PHE 69 HE2 0.02 -0.00 -0.01 -0.04 7.38 7.35 1dsjA14 PHE 69 HZ 0.02 -0.00 -0.01 -0.04 7.32 7.29 1dsjA14 ILE 70 H 0.19 0.27 -0.43 -0.55 8.25 7.73 1dsjA14 ILE 70 HA -0.27 0.15 0.73 -0.75 4.18 4.05 1dsjA14 ILE 70 HB 0.00 0.00 0.02 -0.04 1.89 1.87 1dsjA14 ILE 70 HG12 0.12 0.25 0.11 -0.04 1.49 1.93 1dsjA14 ILE 70 HG13 0.08 -0.03 0.03 -0.04 1.21 1.26 1dsjA14 ILE 70 HG23 0.11 0.00 -0.01 -0.04 0.93 0.99 1dsjA14 ILE 70 HD13 0.21 -0.03 0.11 -0.04 0.88 1.14 1dsjA14 HIS 71 H 0.17 0.25 -0.28 -0.55 8.41 8.01 1dsjA14 HIS 71 HA -0.04 0.10 0.55 -0.75 4.63 4.49 1dsjA14 HIS 71 HB2 0.04 0.18 0.16 -0.04 3.26 3.60 1dsjA14 HIS 71 HB3 0.08 -0.06 0.13 -0.04 3.20 3.30 1dsjA14 HIS 71 HD2 -0.14 0.00 0.00 -0.04 6.97 6.79 1dsjA14 HIS 71 HE1 -0.01 -0.02 0.00 -0.04 7.75 7.68 1dsjA14 PHE 72 H 0.16 0.36 -0.43 -0.55 8.34 7.88 1dsjA14 PHE 72 HA 0.03 0.09 0.83 -0.75 4.62 4.81 1dsjA14 PHE 72 HB2 0.03 0.20 0.04 -0.04 3.15 3.39 1dsjA14 PHE 72 HB3 -0.01 -0.01 -0.06 -0.04 3.06 2.93 1dsjA14 PHE 72 HD2 0.02 -0.00 -0.04 -0.04 7.28 7.21 1dsjA14 PHE 72 HE2 0.01 -0.01 -0.01 -0.04 7.38 7.33 1dsjA14 PHE 72 HZ 0.02 -0.02 -0.01 -0.04 7.32 7.26 1dsjA14 ARG 73 H -0.09 0.56 0.06 -0.55 8.46 8.43 1dsjA14 ARG 73 HA -0.08 0.02 0.40 -0.75 4.34 3.93 1dsjA14 ARG 73 HB2 -0.43 0.06 0.26 -0.04 1.90 1.75 1dsjA14 ARG 73 HB3 -0.25 -0.04 0.01 -0.04 1.80 1.47 1dsjA14 ARG 73 HG2 -0.70 0.03 0.17 -0.04 1.67 1.13 1dsjA14 ARG 73 HG3 -1.34 -0.07 0.05 -0.04 1.67 0.26 1dsjA14 ARG 73 HD2 -0.13 -0.02 0.05 -0.04 3.22 3.09 1dsjA14 ARG 73 HD3 -0.09 0.00 0.07 -0.04 3.22 3.17 1dsjA14 ILE 74 H -0.11 0.20 -0.59 -0.55 8.25 7.20 1dsjA14 ILE 74 HA -0.08 0.06 0.45 -0.75 4.18 3.87 1dsjA14 ILE 74 HB -0.14 0.06 -0.07 -0.04 1.89 1.71 1dsjA14 ILE 74 HG12 -0.08 -0.05 -0.02 -0.04 1.49 1.30 1dsjA14 ILE 74 HG13 -0.11 0.09 0.06 -0.04 1.21 1.21 1dsjA14 ILE 74 HG23 -0.09 -0.02 0.02 -0.04 0.93 0.80 1dsjA14 ILE 74 HD13 -0.09 -0.03 0.02 -0.04 0.88 0.75 1dsjA14 GLY 75 H -0.09 0.40 -0.67 -0.55 8.43 7.52 1dsjA14 GLY 75 HA2 -0.06 0.02 0.12 -0.51 4.01 3.58 1dsjA14 GLY 75 HA3 -0.11 0.04 0.28 -0.51 4.01 3.71