============================================================================= 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 2.395 3.155 -0.960 -99.200 -91.000 TRP 5 1.040 -0.140 -1.956 1.022 -99.200 -91.000 TRP6 5 1.020 -1.958 -2.407 -0.356 -99.200 -91.000 PHE 20 1.000 -1.619 -25.425 -7.044 -99.200 -91.000 HIS 22 0.900 -12.639 -25.740 -4.805 -99.200 -91.000 PHE 23 1.000 -10.762 -22.944 -10.636 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1dsjA15 TYR 50 H -0.18 0.16 0.04 -0.55 8.29 7.77 1dsjA15 TYR 50 HA 0.47 -0.03 0.23 -0.75 4.56 4.47 1dsjA15 TYR 50 HB2 0.09 -0.03 0.05 -0.04 3.06 3.13 1dsjA15 TYR 50 HB3 0.16 -0.01 -0.09 -0.04 2.98 2.99 1dsjA15 TYR 50 HD2 0.01 -0.03 0.03 -0.04 7.15 7.11 1dsjA15 TYR 50 HE2 -0.03 0.02 0.01 -0.04 6.85 6.82 1dsjA15 GLY 51 H 0.29 0.25 0.06 -0.55 8.43 8.48 1dsjA15 GLY 51 HA2 0.12 0.09 0.41 -0.51 4.01 4.12 1dsjA15 GLY 51 HA3 0.11 0.04 0.40 -0.51 4.01 4.05 1dsjA15 ASP 52 H 0.14 0.22 0.63 -0.55 8.40 8.85 1dsjA15 ASP 52 HA 0.18 0.07 0.37 -0.75 4.63 4.49 1dsjA15 ASP 52 HB2 0.08 0.23 -0.03 -0.04 2.71 2.94 1dsjA15 ASP 52 HB3 0.06 0.01 -0.07 -0.04 2.70 2.65 1dsjA15 THR 53 H 0.11 0.53 0.38 -0.55 8.28 8.75 1dsjA15 THR 53 HA -0.04 0.14 0.54 -0.75 4.39 4.28 1dsjA15 THR 53 HB -0.10 0.04 0.17 -0.04 4.32 4.40 1dsjA15 THR 53 HG23 -0.48 0.06 0.03 -0.04 1.22 0.79 1dsjA15 TRP 54 H 0.22 0.13 -0.36 -0.55 7.97 7.41 1dsjA15 TRP 54 HA 0.03 0.10 0.41 -0.75 4.62 4.41 1dsjA15 TRP 54 HB2 0.04 0.05 -0.04 -0.04 3.23 3.24 1dsjA15 TRP 54 HB3 0.03 0.04 0.04 -0.04 3.23 3.30 1dsjA15 TRP 54 HD1 0.14 0.00 -0.01 -0.04 7.22 7.31 1dsjA15 TRP 54 HE1 0.17 -0.00 0.03 -0.04 10.20 10.36 1dsjA15 TRP 54 HE3 0.03 -0.06 0.05 -0.04 7.59 7.57 1dsjA15 TRP 54 HZ2 0.07 0.02 0.00 -0.04 7.44 7.50 1dsjA15 TRP 54 HZ3 0.03 0.02 0.00 -0.04 7.13 7.14 1dsjA15 TRP 54 HH2 0.04 0.04 -0.00 -0.04 7.19 7.23 1dsjA15 ALA 55 H 0.14 0.46 -0.53 -0.55 8.40 7.92 1dsjA15 ALA 55 HA 0.10 0.05 0.42 -0.75 4.34 4.15 1dsjA15 ALA 55 HB3 0.06 0.04 0.09 -0.04 1.41 1.56 1dsjA15 GLY 56 H 0.01 0.38 -0.33 -0.55 8.43 7.94 1dsjA15 GLY 56 HA2 0.00 0.10 0.47 -0.51 4.01 4.08 1dsjA15 GLY 56 HA3 -0.03 0.08 0.31 -0.51 4.01 3.86 1dsjA15 VAL 57 H 0.01 0.15 -0.35 -0.55 8.24 7.50 1dsjA15 VAL 57 HA 0.00 0.11 0.56 -0.75 4.13 4.04 1dsjA15 VAL 57 HB 0.23 0.14 0.29 -0.04 2.12 2.75 1dsjA15 VAL 57 HG13 0.24 -0.00 -0.03 -0.04 0.97 1.13 1dsjA15 VAL 57 HG23 -0.42 0.04 0.01 -0.04 0.95 0.54 1dsjA15 GLU 58 H 0.14 0.75 0.10 -0.55 8.60 9.04 1dsjA15 GLU 58 HA 0.09 -0.05 0.43 -0.75 4.29 4.01 1dsjA15 GLU 58 HB2 0.09 0.09 0.14 -0.04 2.09 2.38 1dsjA15 GLU 58 HB3 0.06 0.03 -0.04 -0.04 1.99 2.00 1dsjA15 GLU 58 HG2 0.07 -0.05 0.08 -0.04 2.34 2.39 1dsjA15 GLU 58 HG3 0.11 0.01 0.04 -0.04 2.34 2.46 1dsjA15 ALA 59 H 0.05 0.23 -0.90 -0.55 8.40 7.23 1dsjA15 ALA 59 HA 0.03 0.03 0.35 -0.75 4.34 4.00 1dsjA15 ALA 59 HB3 0.02 0.09 0.07 -0.04 1.41 1.54 1dsjA15 ILE 60 H 0.04 0.52 -0.37 -0.55 8.25 7.89 1dsjA15 ILE 60 HA 0.03 0.08 0.52 -0.75 4.18 4.06 1dsjA15 ILE 60 HB 0.04 0.00 0.21 -0.04 1.89 2.11 1dsjA15 ILE 60 HG12 0.01 -0.03 0.07 -0.04 1.49 1.50 1dsjA15 ILE 60 HG13 0.02 0.17 0.25 -0.04 1.21 1.60 1dsjA15 ILE 60 HG23 0.03 -0.02 0.01 -0.04 0.93 0.91 1dsjA15 ILE 60 HD13 0.00 -0.03 0.11 -0.04 0.88 0.92 1dsjA15 ILE 61 H 0.05 0.33 0.01 -0.55 8.25 8.10 1dsjA15 ILE 61 HA 0.05 -0.02 0.42 -0.75 4.18 3.87 1dsjA15 ILE 61 HB 0.05 0.11 0.25 -0.04 1.89 2.26 1dsjA15 ILE 61 HG12 0.07 0.01 0.02 -0.04 1.49 1.54 1dsjA15 ILE 61 HG13 0.05 -0.00 0.05 -0.04 1.21 1.27 1dsjA15 ILE 61 HG23 0.03 0.01 -0.09 -0.04 0.93 0.84 1dsjA15 ILE 61 HD13 0.08 0.00 -0.06 -0.04 0.88 0.87 1dsjA15 ARG 62 H 0.04 0.73 -0.23 -0.55 8.46 8.45 1dsjA15 ARG 62 HA 0.03 -0.02 0.30 -0.75 4.34 3.90 1dsjA15 ARG 62 HB2 0.03 0.12 0.08 -0.04 1.90 2.09 1dsjA15 ARG 62 HB3 0.03 0.20 0.04 -0.04 1.80 2.04 1dsjA15 ARG 62 HG2 0.03 0.01 -0.03 -0.04 1.67 1.63 1dsjA15 ARG 62 HG3 0.02 -0.05 0.07 -0.04 1.67 1.68 1dsjA15 ARG 62 HD2 0.03 -0.03 -0.05 -0.04 3.22 3.13 1dsjA15 ARG 62 HD3 0.02 0.01 -0.01 -0.04 3.22 3.21 1dsjA15 ILE 63 H 0.04 0.42 -0.61 -0.55 8.25 7.55 1dsjA15 ILE 63 HA 0.05 0.14 0.84 -0.75 4.18 4.45 1dsjA15 ILE 63 HB 0.03 0.16 0.18 -0.04 1.89 2.22 1dsjA15 ILE 63 HG12 0.02 -0.03 0.01 -0.04 1.49 1.46 1dsjA15 ILE 63 HG13 0.03 -0.01 0.03 -0.04 1.21 1.21 1dsjA15 ILE 63 HG23 0.03 -0.02 -0.07 -0.04 0.93 0.83 1dsjA15 ILE 63 HD13 0.03 0.04 -0.22 -0.04 0.88 0.68 1dsjA15 LEU 64 H 0.05 0.60 0.17 -0.55 8.37 8.64 1dsjA15 LEU 64 HA 0.06 0.04 0.43 -0.75 4.35 4.12 1dsjA15 LEU 64 HB2 0.05 0.09 -0.01 -0.04 1.64 1.72 1dsjA15 LEU 64 HB3 0.05 0.03 0.37 -0.04 1.64 2.05 1dsjA15 LEU 64 HG 0.05 0.00 -0.01 -0.04 1.64 1.64 1dsjA15 LEU 64 HD13 0.04 -0.01 -0.02 -0.04 0.93 0.90 1dsjA15 LEU 64 HD23 0.05 -0.01 -0.18 -0.04 0.89 0.71 1dsjA15 GLN 65 H 0.06 0.57 0.12 -0.55 8.47 8.67 1dsjA15 GLN 65 HA 0.10 0.09 0.73 -0.75 4.36 4.53 1dsjA15 GLN 65 HB2 0.06 0.00 0.12 -0.04 2.15 2.28 1dsjA15 GLN 65 HB3 0.04 -0.00 0.09 -0.04 2.02 2.11 1dsjA15 GLN 65 HG2 0.03 0.04 0.06 -0.04 2.40 2.50 1dsjA15 GLN 65 HG3 0.04 0.07 -0.13 -0.04 2.39 2.34 1dsjA15 GLN 65 HE21 -0.01 0.02 -0.15 -0.04 6.97 6.79 1dsjA15 GLN 65 HE22 -0.04 -0.00 -0.05 -0.04 7.69 7.55 1dsjA15 GLN 66 H 0.08 0.14 -0.95 -0.55 8.47 7.19 1dsjA15 GLN 66 HA 0.18 0.10 0.59 -0.75 4.36 4.48 1dsjA15 GLN 66 HB2 0.07 0.01 0.10 -0.04 2.15 2.29 1dsjA15 GLN 66 HB3 0.08 -0.02 0.05 -0.04 2.02 2.09 1dsjA15 GLN 66 HG2 0.05 0.12 0.14 -0.04 2.40 2.67 1dsjA15 GLN 66 HG3 0.09 -0.07 0.06 -0.04 2.39 2.43 1dsjA15 GLN 66 HE21 0.03 0.26 0.17 -0.04 6.97 7.39 1dsjA15 GLN 66 HE22 0.02 -0.11 -0.07 -0.04 7.69 7.48 1dsjA15 LEU 67 H 0.10 0.54 -0.08 -0.55 8.37 8.38 1dsjA15 LEU 67 HA 0.06 0.14 0.74 -0.75 4.35 4.54 1dsjA15 LEU 67 HB2 0.03 -0.03 0.08 -0.04 1.64 1.68 1dsjA15 LEU 67 HB3 0.05 0.04 0.10 -0.04 1.64 1.79 1dsjA15 LEU 67 HG 0.09 0.21 0.29 -0.04 1.64 2.18 1dsjA15 LEU 67 HD13 0.10 -0.03 -0.19 -0.04 0.93 0.77 1dsjA15 LEU 67 HD23 0.05 -0.02 -0.06 -0.04 0.89 0.81 1dsjA15 LEU 68 H 0.13 0.35 -0.04 -0.55 8.37 8.27 1dsjA15 LEU 68 HA 0.24 0.10 0.62 -0.75 4.35 4.56 1dsjA15 LEU 68 HB2 0.14 0.00 0.22 -0.04 1.64 1.97 1dsjA15 LEU 68 HB3 0.22 -0.02 0.00 -0.04 1.64 1.80 1dsjA15 LEU 68 HG 0.14 0.09 0.12 -0.04 1.64 1.95 1dsjA15 LEU 68 HD13 0.10 -0.02 -0.04 -0.04 0.93 0.93 1dsjA15 LEU 68 HD23 0.25 -0.00 -0.00 -0.04 0.89 1.10 1dsjA15 PHE 69 H 0.25 0.48 -0.30 -0.55 8.34 8.22 1dsjA15 PHE 69 HA 0.09 0.01 0.44 -0.75 4.62 4.41 1dsjA15 PHE 69 HB2 0.03 -0.03 0.16 -0.04 3.15 3.27 1dsjA15 PHE 69 HB3 0.05 0.14 0.21 -0.04 3.06 3.42 1dsjA15 PHE 69 HD2 0.04 0.02 0.04 -0.04 7.28 7.33 1dsjA15 PHE 69 HE2 0.03 0.00 -0.01 -0.04 7.38 7.36 1dsjA15 PHE 69 HZ 0.02 0.00 -0.02 -0.04 7.32 7.28 1dsjA15 ILE 70 H 0.06 0.22 -0.64 -0.55 8.25 7.34 1dsjA15 ILE 70 HA -0.54 0.10 0.54 -0.75 4.18 3.52 1dsjA15 ILE 70 HB -0.11 -0.03 0.06 -0.04 1.89 1.78 1dsjA15 ILE 70 HG12 0.02 0.02 0.13 -0.04 1.49 1.62 1dsjA15 ILE 70 HG13 0.04 -0.05 0.12 -0.04 1.21 1.28 1dsjA15 ILE 70 HG23 -0.07 0.01 0.01 -0.04 0.93 0.84 1dsjA15 ILE 70 HD13 -0.01 -0.01 -0.15 -0.04 0.88 0.66 1dsjA15 HIS 71 H 0.11 0.31 -0.33 -0.55 8.41 7.95 1dsjA15 HIS 71 HA -0.08 0.09 0.55 -0.75 4.63 4.43 1dsjA15 HIS 71 HB2 -0.01 0.09 0.13 -0.04 3.26 3.43 1dsjA15 HIS 71 HB3 0.02 -0.05 0.14 -0.04 3.20 3.27 1dsjA15 HIS 71 HD2 -0.02 -0.04 -0.03 -0.04 6.97 6.83 1dsjA15 HIS 71 HE1 -0.10 0.01 0.02 -0.04 7.75 7.63 1dsjA15 PHE 72 H 0.13 0.44 -0.30 -0.55 8.34 8.06 1dsjA15 PHE 72 HA -0.12 0.09 0.72 -0.75 4.62 4.56 1dsjA15 PHE 72 HB2 -0.00 0.28 0.13 -0.04 3.15 3.52 1dsjA15 PHE 72 HB3 0.00 -0.02 -0.03 -0.04 3.06 2.97 1dsjA15 PHE 72 HD2 -0.04 -0.00 -0.01 -0.04 7.28 7.19 1dsjA15 PHE 72 HE2 -0.04 -0.02 -0.01 -0.04 7.38 7.26 1dsjA15 PHE 72 HZ -0.04 -0.02 -0.01 -0.04 7.32 7.21 1dsjA15 ARG 73 H -0.00 0.56 0.08 -0.55 8.46 8.54 1dsjA15 ARG 73 HA 0.05 -0.01 0.35 -0.75 4.34 3.97 1dsjA15 ARG 73 HB2 -0.32 0.01 0.21 -0.04 1.90 1.76 1dsjA15 ARG 73 HB3 -0.50 0.00 0.18 -0.04 1.80 1.45 1dsjA15 ARG 73 HG2 -0.18 -0.04 -0.02 -0.04 1.67 1.39 1dsjA15 ARG 73 HG3 -0.08 0.02 -0.23 -0.04 1.67 1.34 1dsjA15 ARG 73 HD2 0.07 0.01 0.10 -0.04 3.22 3.36 1dsjA15 ARG 73 HD3 0.26 -0.03 0.04 -0.04 3.22 3.45 1dsjA15 ILE 74 H -0.09 0.26 -0.41 -0.55 8.25 7.46 1dsjA15 ILE 74 HA -0.04 0.07 0.53 -0.75 4.18 3.99 1dsjA15 ILE 74 HB -0.04 0.12 0.01 -0.04 1.89 1.94 1dsjA15 ILE 74 HG12 -0.07 -0.03 -0.04 -0.04 1.49 1.30 1dsjA15 ILE 74 HG13 -0.14 0.01 0.05 -0.04 1.21 1.08 1dsjA15 ILE 74 HG23 -0.03 -0.02 0.04 -0.04 0.93 0.88 1dsjA15 ILE 74 HD13 -0.06 -0.01 0.02 -0.04 0.88 0.79 1dsjA15 GLY 75 H -0.05 0.28 -0.64 -0.55 8.43 7.47 1dsjA15 GLY 75 HA2 -0.04 0.02 0.11 -0.51 4.01 3.59 1dsjA15 GLY 75 HA3 -0.05 0.12 0.58 -0.51 4.01 4.14