============================================================================= 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 7.927 -6.064 -1.596 -99.200 -91.000 TRP 5 1.040 0.483 -2.621 -0.166 -99.200 -91.000 TRP6 5 1.020 -1.218 -3.200 -1.631 -99.200 -91.000 PHE 20 1.000 -1.638 -24.177 -7.368 -99.200 -91.000 HIS 22 0.900 -12.334 -26.484 -5.467 -99.200 -91.000 PHE 23 1.000 -10.778 -22.726 -10.171 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1dsjA4 TYR 50 H -0.51 0.21 0.02 -0.55 8.29 7.46 1dsjA4 TYR 50 HA 0.05 -0.12 0.12 -0.75 4.56 3.85 1dsjA4 TYR 50 HB2 -0.02 0.04 0.08 -0.04 3.06 3.12 1dsjA4 TYR 50 HB3 0.01 0.02 0.07 -0.04 2.98 3.04 1dsjA4 TYR 50 HD2 -0.02 -0.01 0.00 -0.04 7.15 7.07 1dsjA4 TYR 50 HE2 -0.03 0.02 -0.01 -0.04 6.85 6.78 1dsjA4 GLY 51 H 0.20 0.04 0.12 -0.55 8.43 8.25 1dsjA4 GLY 51 HA2 0.12 0.24 0.66 -0.51 4.01 4.52 1dsjA4 GLY 51 HA3 0.23 -0.01 0.35 -0.51 4.01 4.08 1dsjA4 ASP 52 H 0.27 -0.16 0.04 -0.55 8.40 8.01 1dsjA4 ASP 52 HA 0.11 0.10 0.27 -0.75 4.63 4.36 1dsjA4 ASP 52 HB2 0.05 -0.00 0.06 -0.04 2.71 2.77 1dsjA4 ASP 52 HB3 0.07 0.22 0.40 -0.04 2.70 3.35 1dsjA4 THR 53 H 0.08 0.17 0.09 -0.55 8.28 8.07 1dsjA4 THR 53 HA -0.04 0.28 0.79 -0.75 4.39 4.67 1dsjA4 THR 53 HB -0.09 0.10 0.05 -0.04 4.32 4.34 1dsjA4 THR 53 HG23 -0.41 0.01 -0.01 -0.04 1.22 0.76 1dsjA4 TRP 54 H 0.20 -0.03 -0.01 -0.55 7.97 7.59 1dsjA4 TRP 54 HA -0.02 0.12 0.48 -0.75 4.62 4.46 1dsjA4 TRP 54 HB2 -0.03 -0.05 0.09 -0.04 3.23 3.20 1dsjA4 TRP 54 HB3 -0.06 0.09 0.07 -0.04 3.23 3.30 1dsjA4 TRP 54 HD1 -0.03 -0.26 0.16 -0.04 7.22 7.05 1dsjA4 TRP 54 HE1 -0.03 0.08 0.04 -0.04 10.20 10.25 1dsjA4 TRP 54 HE3 -0.04 -0.06 0.07 -0.04 7.59 7.52 1dsjA4 TRP 54 HZ2 -0.03 0.05 0.01 -0.04 7.44 7.43 1dsjA4 TRP 54 HZ3 -0.04 0.03 0.02 -0.04 7.13 7.10 1dsjA4 TRP 54 HH2 -0.03 0.05 0.01 -0.04 7.19 7.18 1dsjA4 ALA 55 H 0.16 0.13 -0.56 -0.55 8.40 7.58 1dsjA4 ALA 55 HA 0.13 0.07 0.31 -0.75 4.34 4.09 1dsjA4 ALA 55 HB3 0.08 0.05 0.02 -0.04 1.41 1.52 1dsjA4 GLY 56 H 0.02 0.33 -0.59 -0.55 8.43 7.64 1dsjA4 GLY 56 HA2 0.01 0.11 0.46 -0.51 4.01 4.08 1dsjA4 GLY 56 HA3 -0.03 0.10 0.31 -0.51 4.01 3.88 1dsjA4 VAL 57 H -0.02 0.17 0.01 -0.55 8.24 7.84 1dsjA4 VAL 57 HA 0.01 0.05 0.41 -0.75 4.13 3.85 1dsjA4 VAL 57 HB 0.24 0.13 0.27 -0.04 2.12 2.73 1dsjA4 VAL 57 HG13 0.23 -0.00 -0.03 -0.04 0.97 1.13 1dsjA4 VAL 57 HG23 -0.29 0.01 0.09 -0.04 0.95 0.72 1dsjA4 GLU 58 H 0.12 0.67 -0.23 -0.55 8.60 8.62 1dsjA4 GLU 58 HA 0.07 -0.04 0.43 -0.75 4.29 4.00 1dsjA4 GLU 58 HB2 0.10 0.09 0.09 -0.04 2.09 2.33 1dsjA4 GLU 58 HB3 0.07 0.03 -0.03 -0.04 1.99 2.02 1dsjA4 GLU 58 HG2 0.09 -0.05 0.01 -0.04 2.34 2.35 1dsjA4 GLU 58 HG3 0.12 -0.04 -0.06 -0.04 2.34 2.32 1dsjA4 ALA 59 H 0.04 0.46 -0.53 -0.55 8.40 7.82 1dsjA4 ALA 59 HA 0.03 0.05 0.45 -0.75 4.34 4.12 1dsjA4 ALA 59 HB3 0.02 0.04 0.14 -0.04 1.41 1.57 1dsjA4 ILE 60 H 0.03 0.41 -0.51 -0.55 8.25 7.63 1dsjA4 ILE 60 HA 0.02 0.13 0.75 -0.75 4.18 4.33 1dsjA4 ILE 60 HB 0.03 0.05 0.25 -0.04 1.89 2.18 1dsjA4 ILE 60 HG12 0.01 -0.00 -0.04 -0.04 1.49 1.41 1dsjA4 ILE 60 HG13 0.01 0.23 0.13 -0.04 1.21 1.54 1dsjA4 ILE 60 HG23 0.02 -0.02 0.03 -0.04 0.93 0.91 1dsjA4 ILE 60 HD13 -0.01 -0.03 0.01 -0.04 0.88 0.81 1dsjA4 ILE 61 H 0.04 0.55 0.19 -0.55 8.25 8.49 1dsjA4 ILE 61 HA 0.03 -0.13 0.46 -0.75 4.18 3.79 1dsjA4 ILE 61 HB 0.03 0.00 0.07 -0.04 1.89 1.95 1dsjA4 ILE 61 HG12 0.05 -0.05 0.02 -0.04 1.49 1.47 1dsjA4 ILE 61 HG13 0.04 0.14 0.22 -0.04 1.21 1.57 1dsjA4 ILE 61 HG23 0.05 0.05 0.04 -0.04 0.93 1.04 1dsjA4 ILE 61 HD13 0.02 0.01 -0.28 -0.04 0.88 0.59 1dsjA4 ARG 62 H 0.04 0.49 -0.43 -0.55 8.46 8.00 1dsjA4 ARG 62 HA 0.03 -0.00 0.31 -0.75 4.34 3.93 1dsjA4 ARG 62 HB2 0.03 0.05 0.02 -0.04 1.90 1.96 1dsjA4 ARG 62 HB3 0.03 -0.02 -0.04 -0.04 1.80 1.73 1dsjA4 ARG 62 HG2 0.03 -0.07 0.06 -0.04 1.67 1.65 1dsjA4 ARG 62 HG3 0.04 -0.05 -0.06 -0.04 1.67 1.54 1dsjA4 ARG 62 HD2 0.03 -0.01 0.06 -0.04 3.22 3.26 1dsjA4 ARG 62 HD3 0.03 -0.04 -0.00 -0.04 3.22 3.17 1dsjA4 ILE 63 H 0.03 0.37 -0.60 -0.55 8.25 7.51 1dsjA4 ILE 63 HA 0.05 0.16 0.83 -0.75 4.18 4.46 1dsjA4 ILE 63 HB 0.03 0.04 -0.10 -0.04 1.89 1.83 1dsjA4 ILE 63 HG12 0.03 -0.02 -0.12 -0.04 1.49 1.35 1dsjA4 ILE 63 HG13 0.04 -0.04 0.09 -0.04 1.21 1.26 1dsjA4 ILE 63 HG23 0.03 0.04 0.12 -0.04 0.93 1.08 1dsjA4 ILE 63 HD13 0.03 0.00 0.00 -0.04 0.88 0.87 1dsjA4 LEU 64 H 0.04 0.78 0.24 -0.55 8.37 8.88 1dsjA4 LEU 64 HA 0.04 0.07 0.41 -0.75 4.35 4.12 1dsjA4 LEU 64 HB2 0.03 0.06 0.05 -0.04 1.64 1.74 1dsjA4 LEU 64 HB3 0.03 -0.11 0.10 -0.04 1.64 1.62 1dsjA4 LEU 64 HG 0.03 0.01 -0.12 -0.04 1.64 1.51 1dsjA4 LEU 64 HD13 0.02 0.01 0.01 -0.04 0.93 0.93 1dsjA4 LEU 64 HD23 0.02 -0.00 -0.02 -0.04 0.89 0.84 1dsjA4 GLN 65 H 0.04 0.23 0.11 -0.55 8.47 8.30 1dsjA4 GLN 65 HA 0.07 0.08 0.60 -0.75 4.36 4.36 1dsjA4 GLN 65 HB2 0.04 0.02 0.14 -0.04 2.15 2.31 1dsjA4 GLN 65 HB3 0.02 0.01 0.11 -0.04 2.02 2.12 1dsjA4 GLN 65 HG2 0.02 -0.01 0.10 -0.04 2.40 2.48 1dsjA4 GLN 65 HG3 0.02 0.09 -0.25 -0.04 2.39 2.21 1dsjA4 GLN 65 HE21 -0.02 0.05 -0.06 -0.04 6.97 6.90 1dsjA4 GLN 65 HE22 -0.03 -0.00 -0.02 -0.04 7.69 7.59 1dsjA4 GLN 66 H 0.07 0.06 -1.29 -0.55 8.47 6.77 1dsjA4 GLN 66 HA 0.17 0.08 0.47 -0.75 4.36 4.32 1dsjA4 GLN 66 HB2 0.06 0.07 -0.34 -0.04 2.15 1.90 1dsjA4 GLN 66 HB3 0.08 0.08 0.07 -0.04 2.02 2.21 1dsjA4 GLN 66 HG2 0.07 0.08 0.09 -0.04 2.40 2.60 1dsjA4 GLN 66 HG3 0.13 -0.08 0.06 -0.04 2.39 2.45 1dsjA4 GLN 66 HE21 0.04 0.50 0.13 -0.04 6.97 7.59 1dsjA4 GLN 66 HE22 0.01 -0.11 -0.01 -0.04 7.69 7.55 1dsjA4 LEU 67 H 0.10 0.64 -0.00 -0.55 8.37 8.56 1dsjA4 LEU 67 HA 0.10 0.12 0.65 -0.75 4.35 4.46 1dsjA4 LEU 67 HB2 0.08 -0.04 0.11 -0.04 1.64 1.75 1dsjA4 LEU 67 HB3 0.07 0.03 0.12 -0.04 1.64 1.82 1dsjA4 LEU 67 HG 0.07 0.36 0.33 -0.04 1.64 2.36 1dsjA4 LEU 67 HD13 0.07 -0.03 -0.16 -0.04 0.93 0.76 1dsjA4 LEU 67 HD23 0.04 -0.03 0.01 -0.04 0.89 0.87 1dsjA4 LEU 68 H 0.13 0.28 -0.14 -0.55 8.37 8.09 1dsjA4 LEU 68 HA 0.25 0.11 0.66 -0.75 4.35 4.62 1dsjA4 LEU 68 HB2 0.11 -0.02 0.15 -0.04 1.64 1.84 1dsjA4 LEU 68 HB3 0.16 0.01 0.03 -0.04 1.64 1.79 1dsjA4 LEU 68 HG 0.08 0.22 0.10 -0.04 1.64 2.00 1dsjA4 LEU 68 HD13 0.04 -0.03 -0.07 -0.04 0.93 0.82 1dsjA4 LEU 68 HD23 0.10 0.00 -0.01 -0.04 0.89 0.94 1dsjA4 PHE 69 H 0.26 0.52 -0.26 -0.55 8.34 8.31 1dsjA4 PHE 69 HA 0.11 0.04 0.45 -0.75 4.62 4.46 1dsjA4 PHE 69 HB2 0.03 -0.04 0.14 -0.04 3.15 3.23 1dsjA4 PHE 69 HB3 0.05 0.16 0.22 -0.04 3.06 3.44 1dsjA4 PHE 69 HD2 0.04 0.03 0.02 -0.04 7.28 7.33 1dsjA4 PHE 69 HE2 0.03 0.00 -0.02 -0.04 7.38 7.35 1dsjA4 PHE 69 HZ 0.02 0.00 -0.02 -0.04 7.32 7.28 1dsjA4 ILE 70 H 0.08 0.23 -0.54 -0.55 8.25 7.46 1dsjA4 ILE 70 HA -0.52 0.12 0.63 -0.75 4.18 3.65 1dsjA4 ILE 70 HB -0.11 -0.02 0.05 -0.04 1.89 1.77 1dsjA4 ILE 70 HG12 0.05 0.02 0.11 -0.04 1.49 1.63 1dsjA4 ILE 70 HG13 0.06 -0.06 0.13 -0.04 1.21 1.31 1dsjA4 ILE 70 HG23 -0.02 0.03 0.02 -0.04 0.93 0.91 1dsjA4 ILE 70 HD13 0.01 -0.01 -0.14 -0.04 0.88 0.69 1dsjA4 HIS 71 H 0.13 0.32 -0.32 -0.55 8.41 8.00 1dsjA4 HIS 71 HA -0.06 0.05 0.48 -0.75 4.63 4.33 1dsjA4 HIS 71 HB2 0.02 0.17 0.21 -0.04 3.26 3.62 1dsjA4 HIS 71 HB3 0.08 -0.00 0.18 -0.04 3.20 3.41 1dsjA4 HIS 71 HD2 -0.02 -0.01 0.03 -0.04 6.97 6.92 1dsjA4 HIS 71 HE1 -0.16 0.01 0.00 -0.04 7.75 7.56 1dsjA4 PHE 72 H 0.29 0.55 -0.24 -0.55 8.34 8.39 1dsjA4 PHE 72 HA 0.07 0.05 0.45 -0.75 4.62 4.44 1dsjA4 PHE 72 HB2 0.05 0.21 0.16 -0.04 3.15 3.54 1dsjA4 PHE 72 HB3 0.04 -0.02 -0.07 -0.04 3.06 2.97 1dsjA4 PHE 72 HD2 0.05 0.07 0.03 -0.04 7.28 7.39 1dsjA4 PHE 72 HE2 -0.00 -0.03 -0.01 -0.04 7.38 7.30 1dsjA4 PHE 72 HZ 0.00 -0.02 -0.02 -0.04 7.32 7.24 1dsjA4 ARG 73 H -0.07 0.54 -0.11 -0.55 8.46 8.27 1dsjA4 ARG 73 HA -0.02 -0.01 0.37 -0.75 4.34 3.93 1dsjA4 ARG 73 HB2 -0.65 0.06 0.18 -0.04 1.90 1.45 1dsjA4 ARG 73 HB3 -0.48 -0.05 0.15 -0.04 1.80 1.37 1dsjA4 ARG 73 HG2 -0.21 -0.06 -0.02 -0.04 1.67 1.34 1dsjA4 ARG 73 HG3 -0.11 0.02 -0.11 -0.04 1.67 1.43 1dsjA4 ARG 73 HD2 0.03 0.02 0.08 -0.04 3.22 3.31 1dsjA4 ARG 73 HD3 0.16 -0.04 0.03 -0.04 3.22 3.33 1dsjA4 ILE 74 H -0.14 0.36 -0.42 -0.55 8.25 7.51 1dsjA4 ILE 74 HA -0.09 0.07 0.68 -0.75 4.18 4.09 1dsjA4 ILE 74 HB -0.17 0.08 0.14 -0.04 1.89 1.90 1dsjA4 ILE 74 HG12 -0.11 -0.04 -0.06 -0.04 1.49 1.24 1dsjA4 ILE 74 HG13 -0.17 0.06 0.07 -0.04 1.21 1.13 1dsjA4 ILE 74 HG23 -0.10 -0.04 -0.06 -0.04 0.93 0.70 1dsjA4 ILE 74 HD13 -0.09 -0.03 -0.00 -0.04 0.88 0.71 1dsjA4 GLY 75 H -0.19 0.46 -0.06 -0.55 8.43 8.10 1dsjA4 GLY 75 HA2 -0.21 0.08 0.26 -0.51 4.01 3.63 1dsjA4 GLY 75 HA3 -0.11 0.08 0.27 -0.51 4.01 3.74