============================================================================= 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 -3.131 3.925 3.084 -99.200 -91.000 TRP 5 1.040 0.402 -2.386 0.157 -99.200 -91.000 TRP6 5 1.020 -1.359 -2.939 -1.250 -99.200 -91.000 PHE 20 1.000 -1.642 -23.962 -7.613 -99.200 -91.000 HIS 22 0.900 -12.411 -26.985 -5.478 -99.200 -91.000 PHE 23 1.000 -10.208 -22.647 -10.242 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1dsjA5 TYR 50 H -0.05 0.19 0.09 -0.55 8.29 7.97 1dsjA5 TYR 50 HA -0.09 0.01 0.29 -0.75 4.56 4.02 1dsjA5 TYR 50 HB2 0.07 0.00 0.12 -0.04 3.06 3.21 1dsjA5 TYR 50 HB3 0.15 0.06 -0.04 -0.04 2.98 3.11 1dsjA5 TYR 50 HD2 0.01 -0.01 0.03 -0.04 7.15 7.14 1dsjA5 TYR 50 HE2 -0.02 0.03 0.02 -0.04 6.85 6.83 1dsjA5 GLY 51 H 0.29 0.27 0.11 -0.55 8.43 8.56 1dsjA5 GLY 51 HA2 0.39 0.09 0.35 -0.51 4.01 4.34 1dsjA5 GLY 51 HA3 0.19 0.10 0.34 -0.51 4.01 4.13 1dsjA5 ASP 52 H 0.15 -0.04 -0.78 -0.55 8.40 7.19 1dsjA5 ASP 52 HA 0.15 0.23 0.84 -0.75 4.63 5.10 1dsjA5 ASP 52 HB2 0.05 0.04 0.07 -0.04 2.71 2.84 1dsjA5 ASP 52 HB3 0.07 0.04 -0.06 -0.04 2.70 2.71 1dsjA5 THR 53 H -0.02 0.33 0.01 -0.55 8.28 8.06 1dsjA5 THR 53 HA -0.13 0.09 0.46 -0.75 4.39 4.07 1dsjA5 THR 53 HB -0.59 0.12 0.13 -0.04 4.32 3.93 1dsjA5 THR 53 HG23 -0.34 0.01 0.09 -0.04 1.22 0.94 1dsjA5 TRP 54 H 0.06 0.22 -0.62 -0.55 7.97 7.08 1dsjA5 TRP 54 HA -0.01 0.03 0.36 -0.75 4.62 4.25 1dsjA5 TRP 54 HB2 0.00 0.12 -0.07 -0.04 3.23 3.23 1dsjA5 TRP 54 HB3 -0.00 0.01 0.02 -0.04 3.23 3.22 1dsjA5 TRP 54 HD1 0.03 0.01 -0.15 -0.04 7.22 7.07 1dsjA5 TRP 54 HE1 0.09 -0.07 -0.22 -0.04 10.20 9.95 1dsjA5 TRP 54 HE3 0.00 -0.06 0.03 -0.04 7.59 7.53 1dsjA5 TRP 54 HZ2 0.07 0.01 -0.04 -0.04 7.44 7.43 1dsjA5 TRP 54 HZ3 0.01 0.01 -0.01 -0.04 7.13 7.10 1dsjA5 TRP 54 HH2 0.03 0.03 -0.02 -0.04 7.19 7.19 1dsjA5 ALA 55 H 0.10 0.59 -0.46 -0.55 8.40 8.09 1dsjA5 ALA 55 HA 0.08 0.05 0.39 -0.75 4.34 4.11 1dsjA5 ALA 55 HB3 0.04 0.02 0.09 -0.04 1.41 1.51 1dsjA5 GLY 56 H -0.03 0.41 -0.36 -0.55 8.43 7.91 1dsjA5 GLY 56 HA2 -0.02 0.10 0.50 -0.51 4.01 4.08 1dsjA5 GLY 56 HA3 -0.06 0.07 0.33 -0.51 4.01 3.83 1dsjA5 VAL 57 H -0.05 0.26 -0.02 -0.55 8.24 7.87 1dsjA5 VAL 57 HA -0.01 0.03 0.39 -0.75 4.13 3.79 1dsjA5 VAL 57 HB 0.23 0.17 0.24 -0.04 2.12 2.73 1dsjA5 VAL 57 HG13 0.24 -0.01 -0.04 -0.04 0.97 1.12 1dsjA5 VAL 57 HG23 -0.32 0.02 0.04 -0.04 0.95 0.65 1dsjA5 GLU 58 H 0.10 0.69 -0.23 -0.55 8.60 8.62 1dsjA5 GLU 58 HA 0.06 -0.04 0.41 -0.75 4.29 3.96 1dsjA5 GLU 58 HB2 0.06 0.15 0.11 -0.04 2.09 2.37 1dsjA5 GLU 58 HB3 0.04 -0.00 -0.00 -0.04 1.99 1.98 1dsjA5 GLU 58 HG2 0.12 0.00 0.03 -0.04 2.34 2.45 1dsjA5 GLU 58 HG3 0.07 -0.01 -0.02 -0.04 2.34 2.34 1dsjA5 ALA 59 H 0.02 0.46 -0.57 -0.55 8.40 7.77 1dsjA5 ALA 59 HA 0.01 0.05 0.49 -0.75 4.34 4.14 1dsjA5 ALA 59 HB3 0.00 0.04 0.14 -0.04 1.41 1.55 1dsjA5 ILE 60 H 0.02 0.45 -0.33 -0.55 8.25 7.84 1dsjA5 ILE 60 HA 0.01 0.12 0.72 -0.75 4.18 4.28 1dsjA5 ILE 60 HB 0.02 0.04 0.22 -0.04 1.89 2.12 1dsjA5 ILE 60 HG12 -0.01 -0.01 -0.05 -0.04 1.49 1.38 1dsjA5 ILE 60 HG13 -0.00 0.26 0.12 -0.04 1.21 1.54 1dsjA5 ILE 60 HG23 0.00 -0.02 0.02 -0.04 0.93 0.89 1dsjA5 ILE 60 HD13 -0.03 -0.03 -0.03 -0.04 0.88 0.76 1dsjA5 ILE 61 H 0.03 0.60 0.17 -0.55 8.25 8.50 1dsjA5 ILE 61 HA 0.02 -0.08 0.42 -0.75 4.18 3.79 1dsjA5 ILE 61 HB 0.02 -0.01 0.05 -0.04 1.89 1.91 1dsjA5 ILE 61 HG12 0.04 -0.04 0.00 -0.04 1.49 1.46 1dsjA5 ILE 61 HG13 0.03 0.11 0.20 -0.04 1.21 1.51 1dsjA5 ILE 61 HG23 0.06 0.06 0.03 -0.04 0.93 1.03 1dsjA5 ILE 61 HD13 0.00 0.01 -0.28 -0.04 0.88 0.57 1dsjA5 ARG 62 H 0.02 0.48 -0.35 -0.55 8.46 8.05 1dsjA5 ARG 62 HA 0.00 -0.01 0.31 -0.75 4.34 3.89 1dsjA5 ARG 62 HB2 0.01 0.08 0.05 -0.04 1.90 2.00 1dsjA5 ARG 62 HB3 0.01 -0.03 -0.03 -0.04 1.80 1.71 1dsjA5 ARG 62 HG2 0.01 -0.04 0.09 -0.04 1.67 1.68 1dsjA5 ARG 62 HG3 0.01 -0.03 -0.00 -0.04 1.67 1.61 1dsjA5 ARG 62 HD2 0.00 -0.03 0.01 -0.04 3.22 3.16 1dsjA5 ARG 62 HD3 0.01 -0.01 0.02 -0.04 3.22 3.20 1dsjA5 ILE 63 H 0.01 0.36 -0.58 -0.55 8.25 7.49 1dsjA5 ILE 63 HA 0.03 0.16 0.89 -0.75 4.18 4.50 1dsjA5 ILE 63 HB 0.01 0.09 0.13 -0.04 1.89 2.08 1dsjA5 ILE 63 HG12 0.01 -0.02 -0.02 -0.04 1.49 1.42 1dsjA5 ILE 63 HG13 0.02 0.07 -0.23 -0.04 1.21 1.03 1dsjA5 ILE 63 HG23 0.02 -0.01 -0.03 -0.04 0.93 0.86 1dsjA5 ILE 63 HD13 0.01 -0.03 -0.05 -0.04 0.88 0.77 1dsjA5 LEU 64 H 0.02 0.67 0.20 -0.55 8.37 8.71 1dsjA5 LEU 64 HA 0.02 0.05 0.38 -0.75 4.35 4.04 1dsjA5 LEU 64 HB2 0.01 0.11 -0.02 -0.04 1.64 1.70 1dsjA5 LEU 64 HB3 0.01 -0.07 0.26 -0.04 1.64 1.80 1dsjA5 LEU 64 HG 0.00 0.01 -0.07 -0.04 1.64 1.54 1dsjA5 LEU 64 HD13 0.01 0.01 -0.00 -0.04 0.93 0.91 1dsjA5 LEU 64 HD23 0.01 -0.00 -0.00 -0.04 0.89 0.86 1dsjA5 GLN 65 H 0.00 0.24 0.10 -0.55 8.47 8.26 1dsjA5 GLN 65 HA -0.00 0.09 0.66 -0.75 4.36 4.35 1dsjA5 GLN 65 HB2 -0.04 -0.00 0.16 -0.04 2.15 2.23 1dsjA5 GLN 65 HB3 -0.04 0.02 0.11 -0.04 2.02 2.07 1dsjA5 GLN 65 HG2 -0.03 0.08 -0.21 -0.04 2.40 2.20 1dsjA5 GLN 65 HG3 -0.05 0.02 -0.01 -0.04 2.39 2.31 1dsjA5 GLN 65 HE21 -0.00 -0.02 0.05 -0.04 6.97 6.95 1dsjA5 GLN 65 HE22 -0.02 0.02 0.03 -0.04 7.69 7.68 1dsjA5 GLN 66 H 0.03 0.15 -1.34 -0.55 8.47 6.76 1dsjA5 GLN 66 HA 0.11 0.06 0.47 -0.75 4.36 4.26 1dsjA5 GLN 66 HB2 0.03 0.08 -0.27 -0.04 2.15 1.95 1dsjA5 GLN 66 HB3 0.05 0.05 0.13 -0.04 2.02 2.21 1dsjA5 GLN 66 HG2 0.05 0.08 0.12 -0.04 2.40 2.61 1dsjA5 GLN 66 HG3 0.10 -0.10 0.07 -0.04 2.39 2.42 1dsjA5 GLN 66 HE21 -0.09 -0.03 -0.02 -0.04 6.97 6.79 1dsjA5 GLN 66 HE22 0.08 -0.05 0.05 -0.04 7.69 7.72 1dsjA5 LEU 67 H 0.06 0.68 0.05 -0.55 8.37 8.61 1dsjA5 LEU 67 HA 0.07 0.11 0.58 -0.75 4.35 4.37 1dsjA5 LEU 67 HB2 0.04 -0.03 0.11 -0.04 1.64 1.71 1dsjA5 LEU 67 HB3 0.04 0.04 0.13 -0.04 1.64 1.81 1dsjA5 LEU 67 HG 0.05 0.34 0.26 -0.04 1.64 2.25 1dsjA5 LEU 67 HD13 0.07 -0.02 -0.23 -0.04 0.93 0.71 1dsjA5 LEU 67 HD23 0.03 -0.02 0.01 -0.04 0.89 0.86 1dsjA5 LEU 68 H 0.07 0.20 -0.28 -0.55 8.37 7.82 1dsjA5 LEU 68 HA 0.22 0.11 0.66 -0.75 4.35 4.59 1dsjA5 LEU 68 HB2 -0.05 -0.01 0.17 -0.04 1.64 1.71 1dsjA5 LEU 68 HB3 -0.21 0.01 0.04 -0.04 1.64 1.45 1dsjA5 LEU 68 HG 0.05 0.16 0.12 -0.04 1.64 1.92 1dsjA5 LEU 68 HD13 -0.01 -0.03 -0.06 -0.04 0.93 0.79 1dsjA5 LEU 68 HD23 0.14 0.00 -0.01 -0.04 0.89 0.98 1dsjA5 PHE 69 H 0.16 0.59 -0.18 -0.55 8.34 8.35 1dsjA5 PHE 69 HA -0.04 0.03 0.47 -0.75 4.62 4.32 1dsjA5 PHE 69 HB2 -0.05 -0.04 0.15 -0.04 3.15 3.17 1dsjA5 PHE 69 HB3 -0.01 0.17 0.23 -0.04 3.06 3.41 1dsjA5 PHE 69 HD2 0.01 0.04 0.02 -0.04 7.28 7.30 1dsjA5 PHE 69 HE2 0.02 0.00 -0.02 -0.04 7.38 7.34 1dsjA5 PHE 69 HZ 0.02 0.00 -0.02 -0.04 7.32 7.28 1dsjA5 ILE 70 H 0.10 0.24 -0.55 -0.55 8.25 7.50 1dsjA5 ILE 70 HA -0.40 0.12 0.60 -0.75 4.18 3.74 1dsjA5 ILE 70 HB -0.04 -0.02 0.05 -0.04 1.89 1.84 1dsjA5 ILE 70 HG12 0.06 0.01 0.10 -0.04 1.49 1.61 1dsjA5 ILE 70 HG13 0.08 -0.09 0.13 -0.04 1.21 1.29 1dsjA5 ILE 70 HG23 0.08 0.03 0.02 -0.04 0.93 1.02 1dsjA5 ILE 70 HD13 0.03 -0.01 -0.14 -0.04 0.88 0.73 1dsjA5 HIS 71 H 0.17 0.32 -0.34 -0.55 8.41 8.01 1dsjA5 HIS 71 HA 0.01 0.07 0.46 -0.75 4.63 4.41 1dsjA5 HIS 71 HB2 0.08 0.13 0.18 -0.04 3.26 3.62 1dsjA5 HIS 71 HB3 0.23 -0.01 0.15 -0.04 3.20 3.54 1dsjA5 HIS 71 HD2 -0.01 -0.01 0.10 -0.04 6.97 7.00 1dsjA5 HIS 71 HE1 -0.00 -0.01 -0.02 -0.04 7.75 7.67 1dsjA5 PHE 72 H 0.35 0.56 -0.24 -0.55 8.34 8.46 1dsjA5 PHE 72 HA -0.14 0.01 0.43 -0.75 4.62 4.17 1dsjA5 PHE 72 HB2 -0.02 0.11 0.20 -0.04 3.15 3.40 1dsjA5 PHE 72 HB3 -0.03 -0.02 -0.02 -0.04 3.06 2.95 1dsjA5 PHE 72 HD2 -0.01 0.03 0.04 -0.04 7.28 7.29 1dsjA5 PHE 72 HE2 -0.00 -0.03 -0.01 -0.04 7.38 7.30 1dsjA5 PHE 72 HZ -0.01 -0.02 -0.01 -0.04 7.32 7.24 1dsjA5 ARG 73 H -0.08 0.61 -0.09 -0.55 8.46 8.34 1dsjA5 ARG 73 HA -0.07 -0.02 0.35 -0.75 4.34 3.84 1dsjA5 ARG 73 HB2 -0.46 0.03 0.25 -0.04 1.90 1.68 1dsjA5 ARG 73 HB3 -0.22 -0.04 -0.03 -0.04 1.80 1.47 1dsjA5 ARG 73 HG2 -0.51 0.02 0.11 -0.04 1.67 1.26 1dsjA5 ARG 73 HG3 -0.91 -0.07 0.02 -0.04 1.67 0.67 1dsjA5 ARG 73 HD2 -0.07 -0.01 0.03 -0.04 3.22 3.13 1dsjA5 ARG 73 HD3 -0.04 0.00 0.05 -0.04 3.22 3.20 1dsjA5 ILE 74 H -0.04 0.53 -0.39 -0.55 8.25 7.80 1dsjA5 ILE 74 HA -0.03 0.03 0.56 -0.75 4.18 3.99 1dsjA5 ILE 74 HB 0.06 0.07 0.10 -0.04 1.89 2.07 1dsjA5 ILE 74 HG12 -0.03 -0.05 -0.01 -0.04 1.49 1.36 1dsjA5 ILE 74 HG13 -0.05 0.12 0.08 -0.04 1.21 1.32 1dsjA5 ILE 74 HG23 0.01 -0.03 0.01 -0.04 0.93 0.88 1dsjA5 ILE 74 HD13 -0.00 -0.04 -0.02 -0.04 0.88 0.78 1dsjA5 GLY 75 H -0.05 0.29 -0.48 -0.55 8.43 7.63 1dsjA5 GLY 75 HA2 -0.18 0.02 0.23 -0.51 4.01 3.57 1dsjA5 GLY 75 HA3 -0.08 0.05 0.35 -0.51 4.01 3.82