============================================================================= 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 0.643 6.422 1.206 -99.200 -91.000 TRP 5 1.040 0.540 -2.283 0.152 -99.200 -91.000 TRP6 5 1.020 -1.273 -2.608 -1.259 -99.200 -91.000 PHE 20 1.000 -1.437 -25.045 -6.792 -99.200 -91.000 HIS 22 0.900 -12.549 -26.334 -4.883 -99.200 -91.000 PHE 23 1.000 -11.374 -23.300 -10.762 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1dsjA11 TYR 50 H -0.16 0.16 0.09 -0.55 8.29 7.83 1dsjA11 TYR 50 HA 0.17 -0.01 0.23 -0.75 4.56 4.19 1dsjA11 TYR 50 HB2 0.09 0.01 0.00 -0.04 3.06 3.12 1dsjA11 TYR 50 HB3 0.15 0.02 0.02 -0.04 2.98 3.13 1dsjA11 TYR 50 HD2 0.08 -0.01 0.04 -0.04 7.15 7.23 1dsjA11 TYR 50 HE2 0.04 0.02 0.02 -0.04 6.85 6.88 1dsjA11 GLY 51 H 0.23 0.28 0.05 -0.55 8.43 8.45 1dsjA11 GLY 51 HA2 0.43 0.17 0.74 -0.51 4.01 4.83 1dsjA11 GLY 51 HA3 0.18 0.11 0.37 -0.51 4.01 4.16 1dsjA11 ASP 52 H 0.23 -0.07 0.01 -0.55 8.40 8.02 1dsjA11 ASP 52 HA 0.11 0.27 0.77 -0.75 4.63 5.03 1dsjA11 ASP 52 HB2 0.02 -0.03 0.04 -0.04 2.71 2.70 1dsjA11 ASP 52 HB3 0.04 0.08 0.07 -0.04 2.70 2.84 1dsjA11 THR 53 H -0.03 -0.01 0.15 -0.55 8.28 7.84 1dsjA11 THR 53 HA -0.12 0.18 0.48 -0.75 4.39 4.18 1dsjA11 THR 53 HB -0.23 0.06 0.12 -0.04 4.32 4.23 1dsjA11 THR 53 HG23 -0.84 0.01 -0.04 -0.04 1.22 0.30 1dsjA11 TRP 54 H -0.02 -0.01 -0.37 -0.55 7.97 7.03 1dsjA11 TRP 54 HA -0.00 0.08 0.32 -0.75 4.62 4.27 1dsjA11 TRP 54 HB2 0.01 0.06 -0.13 -0.04 3.23 3.12 1dsjA11 TRP 54 HB3 0.00 0.06 0.02 -0.04 3.23 3.27 1dsjA11 TRP 54 HD1 0.02 -0.27 -0.06 -0.04 7.22 6.88 1dsjA11 TRP 54 HE1 0.05 0.52 0.16 -0.04 10.20 10.88 1dsjA11 TRP 54 HE3 0.00 -0.05 0.02 -0.04 7.59 7.53 1dsjA11 TRP 54 HZ2 0.04 0.04 0.03 -0.04 7.44 7.51 1dsjA11 TRP 54 HZ3 0.00 0.02 -0.00 -0.04 7.13 7.11 1dsjA11 TRP 54 HH2 0.01 0.03 0.01 -0.04 7.19 7.20 1dsjA11 ALA 55 H 0.12 0.42 -0.68 -0.55 8.40 7.71 1dsjA11 ALA 55 HA 0.09 0.07 0.38 -0.75 4.34 4.12 1dsjA11 ALA 55 HB3 0.05 0.03 0.08 -0.04 1.41 1.52 1dsjA11 GLY 56 H -0.00 0.35 -0.33 -0.55 8.43 7.90 1dsjA11 GLY 56 HA2 -0.00 0.10 0.47 -0.51 4.01 4.06 1dsjA11 GLY 56 HA3 -0.04 0.07 0.33 -0.51 4.01 3.85 1dsjA11 VAL 57 H -0.02 0.30 -0.04 -0.55 8.24 7.92 1dsjA11 VAL 57 HA 0.01 0.03 0.36 -0.75 4.13 3.79 1dsjA11 VAL 57 HB 0.25 0.17 0.24 -0.04 2.12 2.73 1dsjA11 VAL 57 HG13 0.25 -0.00 -0.06 -0.04 0.97 1.11 1dsjA11 VAL 57 HG23 -0.22 0.03 0.01 -0.04 0.95 0.73 1dsjA11 GLU 58 H 0.11 0.68 -0.25 -0.55 8.60 8.60 1dsjA11 GLU 58 HA 0.06 -0.04 0.39 -0.75 4.29 3.95 1dsjA11 GLU 58 HB2 0.08 0.11 0.13 -0.04 2.09 2.37 1dsjA11 GLU 58 HB3 0.05 0.04 -0.04 -0.04 1.99 1.99 1dsjA11 GLU 58 HG2 0.06 -0.06 0.03 -0.04 2.34 2.33 1dsjA11 GLU 58 HG3 0.07 -0.00 -0.01 -0.04 2.34 2.35 1dsjA11 ALA 59 H 0.03 0.46 -0.54 -0.55 8.40 7.81 1dsjA11 ALA 59 HA 0.02 0.05 0.47 -0.75 4.34 4.12 1dsjA11 ALA 59 HB3 0.01 0.03 0.13 -0.04 1.41 1.54 1dsjA11 ILE 60 H 0.02 0.39 -0.27 -0.55 8.25 7.83 1dsjA11 ILE 60 HA 0.02 0.11 0.60 -0.75 4.18 4.15 1dsjA11 ILE 60 HB 0.02 0.03 0.18 -0.04 1.89 2.08 1dsjA11 ILE 60 HG12 -0.00 -0.02 -0.04 -0.04 1.49 1.39 1dsjA11 ILE 60 HG13 0.01 0.28 0.10 -0.04 1.21 1.56 1dsjA11 ILE 60 HG23 0.01 -0.01 -0.03 -0.04 0.93 0.85 1dsjA11 ILE 60 HD13 -0.01 -0.04 -0.04 -0.04 0.88 0.74 1dsjA11 ILE 61 H 0.04 0.66 0.14 -0.55 8.25 8.54 1dsjA11 ILE 61 HA 0.03 -0.05 0.45 -0.75 4.18 3.86 1dsjA11 ILE 61 HB 0.03 -0.05 0.08 -0.04 1.89 1.91 1dsjA11 ILE 61 HG12 0.05 -0.05 -0.01 -0.04 1.49 1.44 1dsjA11 ILE 61 HG13 0.04 0.14 0.16 -0.04 1.21 1.51 1dsjA11 ILE 61 HG23 0.06 0.06 0.02 -0.04 0.93 1.03 1dsjA11 ILE 61 HD13 0.02 -0.01 -0.31 -0.04 0.88 0.54 1dsjA11 ARG 62 H 0.03 0.42 -0.52 -0.55 8.46 7.84 1dsjA11 ARG 62 HA 0.02 -0.03 0.34 -0.75 4.34 3.91 1dsjA11 ARG 62 HB2 0.02 0.12 0.10 -0.04 1.90 2.09 1dsjA11 ARG 62 HB3 0.02 -0.05 -0.01 -0.04 1.80 1.73 1dsjA11 ARG 62 HG2 0.02 -0.00 0.10 -0.04 1.67 1.75 1dsjA11 ARG 62 HG3 0.02 -0.06 -0.00 -0.04 1.67 1.58 1dsjA11 ARG 62 HD2 0.01 -0.01 0.03 -0.04 3.22 3.21 1dsjA11 ARG 62 HD3 0.01 -0.03 0.11 -0.04 3.22 3.28 1dsjA11 ILE 63 H 0.03 0.53 -0.61 -0.55 8.25 7.64 1dsjA11 ILE 63 HA 0.04 0.08 0.78 -0.75 4.18 4.32 1dsjA11 ILE 63 HB 0.02 0.02 -0.10 -0.04 1.89 1.79 1dsjA11 ILE 63 HG12 0.02 -0.02 0.18 -0.04 1.49 1.64 1dsjA11 ILE 63 HG13 0.03 -0.05 0.17 -0.04 1.21 1.32 1dsjA11 ILE 63 HG23 0.02 0.03 0.05 -0.04 0.93 0.99 1dsjA11 ILE 63 HD13 0.02 -0.00 0.04 -0.04 0.88 0.89 1dsjA11 LEU 64 H 0.03 0.57 -0.17 -0.55 8.37 8.25 1dsjA11 LEU 64 HA 0.03 0.23 0.88 -0.75 4.35 4.73 1dsjA11 LEU 64 HB2 0.03 0.17 0.03 -0.04 1.64 1.83 1dsjA11 LEU 64 HB3 0.03 0.02 0.37 -0.04 1.64 2.01 1dsjA11 LEU 64 HG 0.02 -0.03 0.03 -0.04 1.64 1.62 1dsjA11 LEU 64 HD13 0.02 0.01 0.01 -0.04 0.93 0.93 1dsjA11 LEU 64 HD23 0.02 0.00 0.02 -0.04 0.89 0.89 1dsjA11 GLN 65 H 0.03 0.25 0.19 -0.55 8.47 8.39 1dsjA11 GLN 65 HA 0.05 0.04 0.39 -0.75 4.36 4.08 1dsjA11 GLN 65 HB2 0.03 0.03 0.14 -0.04 2.15 2.30 1dsjA11 GLN 65 HB3 0.01 0.03 0.14 -0.04 2.02 2.16 1dsjA11 GLN 65 HG2 -0.00 0.03 0.04 -0.04 2.40 2.42 1dsjA11 GLN 65 HG3 0.02 0.03 0.09 -0.04 2.39 2.48 1dsjA11 GLN 65 HE21 -0.08 0.03 -0.07 -0.04 6.97 6.81 1dsjA11 GLN 65 HE22 -0.01 -0.00 -0.02 -0.04 7.69 7.62 1dsjA11 GLN 66 H 0.07 0.10 -1.06 -0.55 8.47 7.03 1dsjA11 GLN 66 HA 0.18 0.11 0.50 -0.75 4.36 4.39 1dsjA11 GLN 66 HB2 0.07 -0.02 -0.03 -0.04 2.15 2.13 1dsjA11 GLN 66 HB3 0.10 0.03 0.01 -0.04 2.02 2.11 1dsjA11 GLN 66 HG2 0.04 0.20 0.10 -0.04 2.40 2.70 1dsjA11 GLN 66 HG3 0.03 -0.06 -0.00 -0.04 2.39 2.32 1dsjA11 GLN 66 HE21 0.00 -0.01 -0.01 -0.04 6.97 6.91 1dsjA11 GLN 66 HE22 0.01 0.06 -0.17 -0.04 7.69 7.55 1dsjA11 LEU 67 H 0.09 0.46 -0.14 -0.55 8.37 8.24 1dsjA11 LEU 67 HA 0.08 0.11 0.47 -0.75 4.35 4.26 1dsjA11 LEU 67 HB2 0.08 0.09 0.11 -0.04 1.64 1.87 1dsjA11 LEU 67 HB3 0.07 -0.01 0.05 -0.04 1.64 1.70 1dsjA11 LEU 67 HG 0.06 0.05 -0.00 -0.04 1.64 1.70 1dsjA11 LEU 67 HD13 0.03 -0.01 0.10 -0.04 0.93 1.02 1dsjA11 LEU 67 HD23 0.04 -0.01 -0.03 -0.04 0.89 0.85 1dsjA11 LEU 68 H 0.11 0.24 -0.22 -0.55 8.37 7.97 1dsjA11 LEU 68 HA 0.22 0.11 0.55 -0.75 4.35 4.47 1dsjA11 LEU 68 HB2 0.06 -0.03 0.10 -0.04 1.64 1.72 1dsjA11 LEU 68 HB3 -0.03 0.03 -0.01 -0.04 1.64 1.59 1dsjA11 LEU 68 HG 0.08 0.02 -0.05 -0.04 1.64 1.65 1dsjA11 LEU 68 HD13 -0.03 -0.01 -0.07 -0.04 0.93 0.79 1dsjA11 LEU 68 HD23 0.09 0.01 -0.04 -0.04 0.89 0.91 1dsjA11 PHE 69 H 0.24 0.42 -0.41 -0.55 8.34 8.03 1dsjA11 PHE 69 HA 0.07 0.02 0.47 -0.75 4.62 4.44 1dsjA11 PHE 69 HB2 0.03 -0.01 0.16 -0.04 3.15 3.29 1dsjA11 PHE 69 HB3 0.04 0.08 0.28 -0.04 3.06 3.42 1dsjA11 PHE 69 HD2 0.03 0.03 0.05 -0.04 7.28 7.35 1dsjA11 PHE 69 HE2 0.03 0.00 -0.01 -0.04 7.38 7.35 1dsjA11 PHE 69 HZ 0.02 0.00 -0.03 -0.04 7.32 7.28 1dsjA11 ILE 70 H 0.07 0.36 -0.43 -0.55 8.25 7.70 1dsjA11 ILE 70 HA -0.47 0.11 0.61 -0.75 4.18 3.68 1dsjA11 ILE 70 HB -0.09 -0.02 0.07 -0.04 1.89 1.81 1dsjA11 ILE 70 HG12 0.04 -0.03 0.06 -0.04 1.49 1.51 1dsjA11 ILE 70 HG13 0.06 0.02 0.22 -0.04 1.21 1.48 1dsjA11 ILE 70 HG23 -0.08 0.02 0.01 -0.04 0.93 0.84 1dsjA11 ILE 70 HD13 0.01 -0.01 -0.15 -0.04 0.88 0.69 1dsjA11 HIS 71 H 0.14 0.34 -0.29 -0.55 8.41 8.05 1dsjA11 HIS 71 HA -0.02 0.11 0.60 -0.75 4.63 4.56 1dsjA11 HIS 71 HB2 0.04 0.09 0.13 -0.04 3.26 3.47 1dsjA11 HIS 71 HB3 0.13 -0.05 0.15 -0.04 3.20 3.38 1dsjA11 HIS 71 HD2 0.09 -0.03 -0.06 -0.04 6.97 6.92 1dsjA11 HIS 71 HE1 -0.02 -0.01 0.02 -0.04 7.75 7.70 1dsjA11 PHE 72 H 0.18 0.46 -0.20 -0.55 8.34 8.22 1dsjA11 PHE 72 HA -0.10 0.10 0.77 -0.75 4.62 4.63 1dsjA11 PHE 72 HB2 -0.02 0.15 0.12 -0.04 3.15 3.37 1dsjA11 PHE 72 HB3 -0.00 -0.01 -0.06 -0.04 3.06 2.94 1dsjA11 PHE 72 HD2 -0.10 -0.01 -0.08 -0.04 7.28 7.05 1dsjA11 PHE 72 HE2 -0.08 -0.01 -0.02 -0.04 7.38 7.23 1dsjA11 PHE 72 HZ -0.05 -0.02 -0.01 -0.04 7.32 7.20 1dsjA11 ARG 73 H 0.03 0.37 0.04 -0.55 8.46 8.35 1dsjA11 ARG 73 HA 0.05 0.07 0.49 -0.75 4.34 4.19 1dsjA11 ARG 73 HB2 -0.07 0.05 0.29 -0.04 1.90 2.13 1dsjA11 ARG 73 HB3 -0.35 -0.02 0.12 -0.04 1.80 1.51 1dsjA11 ARG 73 HG2 0.14 -0.04 0.06 -0.04 1.67 1.79 1dsjA11 ARG 73 HG3 0.21 -0.05 0.03 -0.04 1.67 1.82 1dsjA11 ARG 73 HD2 -0.03 0.00 -0.14 -0.04 3.22 3.01 1dsjA11 ARG 73 HD3 0.02 0.04 0.07 -0.04 3.22 3.32 1dsjA11 ILE 74 H -0.12 0.17 -0.17 -0.55 8.25 7.58 1dsjA11 ILE 74 HA -0.06 0.08 0.54 -0.75 4.18 3.99 1dsjA11 ILE 74 HB -0.06 0.24 0.09 -0.04 1.89 2.12 1dsjA11 ILE 74 HG12 -0.12 -0.03 -0.00 -0.04 1.49 1.30 1dsjA11 ILE 74 HG13 -0.24 -0.04 0.12 -0.04 1.21 1.00 1dsjA11 ILE 74 HG23 -0.04 -0.03 -0.01 -0.04 0.93 0.81 1dsjA11 ILE 74 HD13 -0.11 -0.01 0.05 -0.04 0.88 0.78 1dsjA11 GLY 75 H -0.06 -0.05 -0.75 -0.55 8.43 7.03 1dsjA11 GLY 75 HA2 -0.07 0.16 0.59 -0.51 4.01 4.18 1dsjA11 GLY 75 HA3 -0.06 0.05 0.10 -0.51 4.01 3.59