============================================================================= 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 4.464 -1.122 -4.898 -99.200 -91.000 TRP 5 1.040 0.852 -2.843 -0.232 -99.200 -91.000 TRP6 5 1.020 -0.901 -3.285 -1.687 -99.200 -91.000 PHE 20 1.000 -1.508 -23.734 -7.329 -99.200 -91.000 HIS 22 0.900 -11.776 -27.435 -4.703 -99.200 -91.000 PHE 23 1.000 -10.868 -22.815 -9.905 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1dsjA19 TYR 50 H -0.32 0.20 0.08 -0.55 8.29 7.70 1dsjA19 TYR 50 HA -0.30 -0.08 0.11 -0.75 4.56 3.55 1dsjA19 TYR 50 HB2 -0.06 0.04 -0.04 -0.04 3.06 2.96 1dsjA19 TYR 50 HB3 -0.20 -0.01 0.07 -0.04 2.98 2.80 1dsjA19 TYR 50 HD2 -0.47 -0.02 0.01 -0.04 7.15 6.63 1dsjA19 TYR 50 HE2 -0.24 0.01 0.00 -0.04 6.85 6.58 1dsjA19 GLY 51 H 0.23 0.21 0.08 -0.55 8.43 8.40 1dsjA19 GLY 51 HA2 0.13 0.09 0.36 -0.51 4.01 4.08 1dsjA19 GLY 51 HA3 0.15 -0.03 0.39 -0.51 4.01 4.01 1dsjA19 ASP 52 H 0.20 -0.18 0.09 -0.55 8.40 7.96 1dsjA19 ASP 52 HA 0.18 0.20 0.51 -0.75 4.63 4.76 1dsjA19 ASP 52 HB2 0.06 -0.05 -0.15 -0.04 2.71 2.53 1dsjA19 ASP 52 HB3 0.05 -0.02 0.06 -0.04 2.70 2.75 1dsjA19 THR 53 H -0.02 0.01 0.18 -0.55 8.28 7.90 1dsjA19 THR 53 HA -0.11 0.16 0.49 -0.75 4.39 4.17 1dsjA19 THR 53 HB -0.44 0.08 0.05 -0.04 4.32 3.97 1dsjA19 THR 53 HG23 -0.12 0.03 0.08 -0.04 1.22 1.17 1dsjA19 TRP 54 H -0.11 0.03 -0.43 -0.55 7.97 6.91 1dsjA19 TRP 54 HA 0.02 0.05 0.32 -0.75 4.62 4.26 1dsjA19 TRP 54 HB2 0.03 0.13 -0.10 -0.04 3.23 3.25 1dsjA19 TRP 54 HB3 0.01 0.05 0.01 -0.04 3.23 3.27 1dsjA19 TRP 54 HD1 0.09 0.05 -0.37 -0.04 7.22 6.95 1dsjA19 TRP 54 HE1 0.10 0.02 -0.03 -0.04 10.20 10.24 1dsjA19 TRP 54 HE3 0.02 -0.03 0.02 -0.04 7.59 7.57 1dsjA19 TRP 54 HZ2 0.07 0.03 -0.00 -0.04 7.44 7.50 1dsjA19 TRP 54 HZ3 0.03 0.03 -0.01 -0.04 7.13 7.14 1dsjA19 TRP 54 HH2 0.05 0.04 -0.01 -0.04 7.19 7.24 1dsjA19 ALA 55 H 0.12 0.58 -0.54 -0.55 8.40 8.01 1dsjA19 ALA 55 HA 0.09 0.07 0.43 -0.75 4.34 4.18 1dsjA19 ALA 55 HB3 0.05 0.03 0.09 -0.04 1.41 1.54 1dsjA19 GLY 56 H -0.00 0.35 -0.24 -0.55 8.43 7.99 1dsjA19 GLY 56 HA2 -0.00 0.10 0.50 -0.51 4.01 4.09 1dsjA19 GLY 56 HA3 -0.04 0.06 0.34 -0.51 4.01 3.86 1dsjA19 VAL 57 H -0.04 0.36 -0.02 -0.55 8.24 8.00 1dsjA19 VAL 57 HA 0.01 0.02 0.37 -0.75 4.13 3.77 1dsjA19 VAL 57 HB 0.23 0.17 0.23 -0.04 2.12 2.71 1dsjA19 VAL 57 HG13 0.25 -0.00 -0.06 -0.04 0.97 1.11 1dsjA19 VAL 57 HG23 -0.33 0.04 -0.02 -0.04 0.95 0.60 1dsjA19 GLU 58 H 0.11 0.70 -0.20 -0.55 8.60 8.66 1dsjA19 GLU 58 HA 0.06 -0.05 0.41 -0.75 4.29 3.96 1dsjA19 GLU 58 HB2 0.08 0.13 0.15 -0.04 2.09 2.41 1dsjA19 GLU 58 HB3 0.04 0.04 -0.04 -0.04 1.99 1.99 1dsjA19 GLU 58 HG2 0.05 -0.07 0.05 -0.04 2.34 2.33 1dsjA19 GLU 58 HG3 0.06 0.01 0.01 -0.04 2.34 2.38 1dsjA19 ALA 59 H 0.03 0.48 -0.54 -0.55 8.40 7.83 1dsjA19 ALA 59 HA 0.02 0.05 0.46 -0.75 4.34 4.12 1dsjA19 ALA 59 HB3 0.01 0.04 0.14 -0.04 1.41 1.56 1dsjA19 ILE 60 H 0.03 0.46 -0.26 -0.55 8.25 7.93 1dsjA19 ILE 60 HA 0.02 0.11 0.65 -0.75 4.18 4.20 1dsjA19 ILE 60 HB 0.03 0.03 0.19 -0.04 1.89 2.11 1dsjA19 ILE 60 HG12 0.00 -0.02 -0.02 -0.04 1.49 1.41 1dsjA19 ILE 60 HG13 0.01 0.27 0.14 -0.04 1.21 1.59 1dsjA19 ILE 60 HG23 0.02 -0.02 0.02 -0.04 0.93 0.91 1dsjA19 ILE 60 HD13 -0.01 -0.03 -0.02 -0.04 0.88 0.77 1dsjA19 ILE 61 H 0.04 0.55 0.12 -0.55 8.25 8.42 1dsjA19 ILE 61 HA 0.04 -0.13 0.50 -0.75 4.18 3.84 1dsjA19 ILE 61 HB 0.03 -0.01 0.06 -0.04 1.89 1.93 1dsjA19 ILE 61 HG12 0.05 -0.04 0.00 -0.04 1.49 1.46 1dsjA19 ILE 61 HG13 0.04 0.14 0.20 -0.04 1.21 1.54 1dsjA19 ILE 61 HG23 0.06 0.06 0.02 -0.04 0.93 1.03 1dsjA19 ILE 61 HD13 0.01 0.01 -0.29 -0.04 0.88 0.56 1dsjA19 ARG 62 H 0.03 0.53 -0.33 -0.55 8.46 8.14 1dsjA19 ARG 62 HA 0.03 0.00 0.32 -0.75 4.34 3.93 1dsjA19 ARG 62 HB2 0.03 0.14 0.14 -0.04 1.90 2.16 1dsjA19 ARG 62 HB3 0.03 -0.02 -0.04 -0.04 1.80 1.73 1dsjA19 ARG 62 HG2 0.02 -0.04 0.06 -0.04 1.67 1.67 1dsjA19 ARG 62 HG3 0.02 0.01 0.06 -0.04 1.67 1.72 1dsjA19 ARG 62 HD2 0.02 0.00 -0.05 -0.04 3.22 3.15 1dsjA19 ARG 62 HD3 0.02 -0.01 0.00 -0.04 3.22 3.19 1dsjA19 ILE 63 H 0.04 0.27 -0.70 -0.55 8.25 7.31 1dsjA19 ILE 63 HA 0.05 0.18 0.89 -0.75 4.18 4.55 1dsjA19 ILE 63 HB 0.03 0.04 -0.04 -0.04 1.89 1.87 1dsjA19 ILE 63 HG12 0.03 -0.02 -0.10 -0.04 1.49 1.36 1dsjA19 ILE 63 HG13 0.03 -0.03 0.09 -0.04 1.21 1.26 1dsjA19 ILE 63 HG23 0.03 0.04 0.15 -0.04 0.93 1.10 1dsjA19 ILE 63 HD13 0.02 0.00 0.01 -0.04 0.88 0.87 1dsjA19 LEU 64 H 0.04 0.73 0.24 -0.55 8.37 8.84 1dsjA19 LEU 64 HA 0.05 0.08 0.45 -0.75 4.35 4.18 1dsjA19 LEU 64 HB2 0.04 0.05 0.14 -0.04 1.64 1.83 1dsjA19 LEU 64 HB3 0.04 -0.06 0.17 -0.04 1.64 1.76 1dsjA19 LEU 64 HG 0.05 0.00 -0.12 -0.04 1.64 1.54 1dsjA19 LEU 64 HD13 0.05 0.01 0.01 -0.04 0.93 0.95 1dsjA19 LEU 64 HD23 0.04 -0.00 -0.01 -0.04 0.89 0.87 1dsjA19 GLN 65 H 0.05 0.20 0.16 -0.55 8.47 8.34 1dsjA19 GLN 65 HA 0.10 0.08 0.57 -0.75 4.36 4.35 1dsjA19 GLN 65 HB2 0.04 0.09 0.07 -0.04 2.15 2.31 1dsjA19 GLN 65 HB3 0.05 0.01 0.14 -0.04 2.02 2.18 1dsjA19 GLN 65 HG2 0.04 0.03 0.03 -0.04 2.40 2.45 1dsjA19 GLN 65 HG3 0.04 -0.06 0.09 -0.04 2.39 2.42 1dsjA19 GLN 65 HE21 0.02 -0.01 0.04 -0.04 6.97 6.98 1dsjA19 GLN 65 HE22 0.01 0.01 0.01 -0.04 7.69 7.67 1dsjA19 GLN 66 H 0.08 0.11 -1.14 -0.55 8.47 6.97 1dsjA19 GLN 66 HA 0.19 0.10 0.63 -0.75 4.36 4.53 1dsjA19 GLN 66 HB2 0.06 0.02 -0.16 -0.04 2.15 2.04 1dsjA19 GLN 66 HB3 0.08 0.13 -0.08 -0.04 2.02 2.11 1dsjA19 GLN 66 HG2 0.12 -0.05 0.03 -0.04 2.40 2.46 1dsjA19 GLN 66 HG3 0.14 -0.08 0.08 -0.04 2.39 2.48 1dsjA19 GLN 66 HE21 0.02 -0.06 -0.01 -0.04 6.97 6.87 1dsjA19 GLN 66 HE22 0.02 -0.07 0.05 -0.04 7.69 7.65 1dsjA19 LEU 67 H 0.10 0.56 -0.08 -0.55 8.37 8.41 1dsjA19 LEU 67 HA 0.07 0.11 0.65 -0.75 4.35 4.43 1dsjA19 LEU 67 HB2 0.05 -0.06 0.13 -0.04 1.64 1.71 1dsjA19 LEU 67 HB3 0.05 0.06 0.19 -0.04 1.64 1.90 1dsjA19 LEU 67 HG 0.08 0.33 0.39 -0.04 1.64 2.40 1dsjA19 LEU 67 HD13 0.10 -0.04 -0.22 -0.04 0.93 0.74 1dsjA19 LEU 67 HD23 0.05 -0.04 -0.00 -0.04 0.89 0.85 1dsjA19 LEU 68 H 0.15 0.33 -0.15 -0.55 8.37 8.16 1dsjA19 LEU 68 HA 0.24 0.10 0.64 -0.75 4.35 4.58 1dsjA19 LEU 68 HB2 0.18 0.00 0.13 -0.04 1.64 1.91 1dsjA19 LEU 68 HB3 0.32 -0.00 -0.00 -0.04 1.64 1.91 1dsjA19 LEU 68 HG 0.13 0.16 0.08 -0.04 1.64 1.97 1dsjA19 LEU 68 HD13 0.11 -0.03 -0.08 -0.04 0.93 0.89 1dsjA19 LEU 68 HD23 0.20 0.00 -0.02 -0.04 0.89 1.03 1dsjA19 PHE 69 H 0.28 0.36 -0.37 -0.55 8.34 8.06 1dsjA19 PHE 69 HA 0.13 0.03 0.45 -0.75 4.62 4.48 1dsjA19 PHE 69 HB2 0.04 0.02 0.16 -0.04 3.15 3.33 1dsjA19 PHE 69 HB3 0.05 0.08 0.23 -0.04 3.06 3.38 1dsjA19 PHE 69 HD2 0.04 0.03 0.02 -0.04 7.28 7.33 1dsjA19 PHE 69 HE2 0.03 0.00 -0.01 -0.04 7.38 7.35 1dsjA19 PHE 69 HZ 0.02 0.00 -0.02 -0.04 7.32 7.28 1dsjA19 ILE 70 H 0.09 0.29 -0.53 -0.55 8.25 7.55 1dsjA19 ILE 70 HA -0.49 0.11 0.55 -0.75 4.18 3.60 1dsjA19 ILE 70 HB -0.09 -0.03 0.06 -0.04 1.89 1.80 1dsjA19 ILE 70 HG12 0.03 -0.01 0.11 -0.04 1.49 1.58 1dsjA19 ILE 70 HG13 0.05 -0.02 0.16 -0.04 1.21 1.36 1dsjA19 ILE 70 HG23 0.03 0.02 0.03 -0.04 0.93 0.97 1dsjA19 ILE 70 HD13 -0.04 -0.01 -0.12 -0.04 0.88 0.66 1dsjA19 HIS 71 H 0.10 0.35 -0.33 -0.55 8.41 7.98 1dsjA19 HIS 71 HA -0.10 0.08 0.52 -0.75 4.63 4.38 1dsjA19 HIS 71 HB2 -0.04 0.17 0.18 -0.04 3.26 3.52 1dsjA19 HIS 71 HB3 -0.10 -0.01 0.09 -0.04 3.20 3.14 1dsjA19 HIS 71 HD2 -0.07 -0.02 -0.00 -0.04 6.97 6.83 1dsjA19 HIS 71 HE1 -0.10 0.00 0.02 -0.04 7.75 7.63 1dsjA19 PHE 72 H 0.14 0.52 -0.30 -0.55 8.34 8.14 1dsjA19 PHE 72 HA -0.05 0.08 0.62 -0.75 4.62 4.51 1dsjA19 PHE 72 HB2 0.02 0.22 0.12 -0.04 3.15 3.46 1dsjA19 PHE 72 HB3 0.01 -0.03 -0.08 -0.04 3.06 2.93 1dsjA19 PHE 72 HD2 -0.01 0.02 0.00 -0.04 7.28 7.26 1dsjA19 PHE 72 HE2 -0.03 -0.02 -0.02 -0.04 7.38 7.28 1dsjA19 PHE 72 HZ -0.04 -0.02 -0.02 -0.04 7.32 7.20 1dsjA19 ARG 73 H -0.07 0.57 -0.04 -0.55 8.46 8.36 1dsjA19 ARG 73 HA -0.01 -0.00 0.39 -0.75 4.34 3.96 1dsjA19 ARG 73 HB2 -0.66 0.04 0.19 -0.04 1.90 1.43 1dsjA19 ARG 73 HB3 -0.44 -0.02 0.17 -0.04 1.80 1.47 1dsjA19 ARG 73 HG2 -0.20 -0.04 -0.03 -0.04 1.67 1.35 1dsjA19 ARG 73 HG3 -0.08 0.02 -0.05 -0.04 1.67 1.51 1dsjA19 ARG 73 HD2 0.13 -0.02 0.02 -0.04 3.22 3.31 1dsjA19 ARG 73 HD3 0.07 -0.04 0.01 -0.04 3.22 3.22 1dsjA19 ILE 74 H -0.08 0.26 -0.47 -0.55 8.25 7.42 1dsjA19 ILE 74 HA -0.03 0.08 0.64 -0.75 4.18 4.11 1dsjA19 ILE 74 HB -0.02 0.10 0.09 -0.04 1.89 2.01 1dsjA19 ILE 74 HG12 -0.07 -0.04 -0.07 -0.04 1.49 1.27 1dsjA19 ILE 74 HG13 -0.13 0.03 0.06 -0.04 1.21 1.13 1dsjA19 ILE 74 HG23 -0.03 -0.03 -0.04 -0.04 0.93 0.80 1dsjA19 ILE 74 HD13 -0.07 -0.03 0.01 -0.04 0.88 0.75 1dsjA19 GLY 75 H -0.02 0.27 -0.39 -0.55 8.43 7.74 1dsjA19 GLY 75 HA2 -0.04 0.09 0.59 -0.51 4.01 4.14 1dsjA19 GLY 75 HA3 -0.11 0.04 0.26 -0.51 4.01 3.69