============================================================================= 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 0.009 4.977 3.599 -99.200 -91.000 TRP 5 1.040 1.193 -3.348 -0.796 -99.200 -91.000 TRP6 5 1.020 -0.344 -4.071 -2.383 -99.200 -91.000 PHE 20 1.000 -1.404 -23.670 -6.949 -99.200 -91.000 HIS 22 0.900 -11.941 -27.044 -4.424 -99.200 -91.000 PHE 23 1.000 -11.685 -23.441 -9.882 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1dsjA18 TYR 50 H 0.17 0.18 0.02 -0.55 8.29 8.10 1dsjA18 TYR 50 HA 0.02 -0.09 0.18 -0.75 4.56 3.91 1dsjA18 TYR 50 HB2 0.01 0.02 0.07 -0.04 3.06 3.13 1dsjA18 TYR 50 HB3 0.03 0.02 0.14 -0.04 2.98 3.13 1dsjA18 TYR 50 HD2 0.02 0.02 0.06 -0.04 7.15 7.21 1dsjA18 TYR 50 HE2 0.00 0.02 0.00 -0.04 6.85 6.83 1dsjA18 GLY 51 H -0.02 0.15 0.07 -0.55 8.43 8.07 1dsjA18 GLY 51 HA2 0.07 0.07 0.49 -0.51 4.01 4.13 1dsjA18 GLY 51 HA3 0.08 0.12 0.40 -0.51 4.01 4.10 1dsjA18 ASP 52 H -0.10 0.14 0.11 -0.55 8.40 8.00 1dsjA18 ASP 52 HA 0.05 0.24 0.83 -0.75 4.63 5.00 1dsjA18 ASP 52 HB2 -0.00 0.06 0.19 -0.04 2.71 2.91 1dsjA18 ASP 52 HB3 0.00 0.05 -0.03 -0.04 2.70 2.69 1dsjA18 THR 53 H -0.07 0.15 -0.04 -0.55 8.28 7.78 1dsjA18 THR 53 HA -0.16 0.25 0.84 -0.75 4.39 4.57 1dsjA18 THR 53 HB -0.32 0.06 0.05 -0.04 4.32 4.06 1dsjA18 THR 53 HG23 -0.71 0.03 -0.01 -0.04 1.22 0.49 1dsjA18 TRP 54 H 0.00 0.09 -0.02 -0.55 7.97 7.49 1dsjA18 TRP 54 HA -0.03 0.07 0.34 -0.75 4.62 4.25 1dsjA18 TRP 54 HB2 -0.03 0.07 0.01 -0.04 3.23 3.24 1dsjA18 TRP 54 HB3 -0.02 0.06 0.05 -0.04 3.23 3.28 1dsjA18 TRP 54 HD1 -0.04 -0.03 -0.01 -0.04 7.22 7.09 1dsjA18 TRP 54 HE1 -0.02 0.06 0.01 -0.04 10.20 10.21 1dsjA18 TRP 54 HE3 -0.02 -0.05 0.04 -0.04 7.59 7.52 1dsjA18 TRP 54 HZ2 -0.00 0.04 0.00 -0.04 7.44 7.44 1dsjA18 TRP 54 HZ3 -0.01 0.02 -0.00 -0.04 7.13 7.09 1dsjA18 TRP 54 HH2 -0.01 0.04 -0.00 -0.04 7.19 7.18 1dsjA18 ALA 55 H 0.09 0.10 -0.78 -0.55 8.40 7.26 1dsjA18 ALA 55 HA 0.07 0.10 0.39 -0.75 4.34 4.14 1dsjA18 ALA 55 HB3 0.03 0.05 0.01 -0.04 1.41 1.46 1dsjA18 GLY 56 H -0.03 0.37 -0.27 -0.55 8.43 7.95 1dsjA18 GLY 56 HA2 -0.02 0.10 0.48 -0.51 4.01 4.06 1dsjA18 GLY 56 HA3 -0.06 0.07 0.32 -0.51 4.01 3.84 1dsjA18 VAL 57 H -0.07 0.30 -0.08 -0.55 8.24 7.84 1dsjA18 VAL 57 HA -0.04 0.04 0.36 -0.75 4.13 3.74 1dsjA18 VAL 57 HB 0.18 0.16 0.23 -0.04 2.12 2.65 1dsjA18 VAL 57 HG13 0.20 -0.00 -0.05 -0.04 0.97 1.07 1dsjA18 VAL 57 HG23 -0.48 0.03 -0.02 -0.04 0.95 0.45 1dsjA18 GLU 58 H 0.09 0.64 -0.22 -0.55 8.60 8.57 1dsjA18 GLU 58 HA 0.06 -0.04 0.43 -0.75 4.29 3.98 1dsjA18 GLU 58 HB2 0.06 0.11 0.12 -0.04 2.09 2.34 1dsjA18 GLU 58 HB3 0.03 0.03 -0.04 -0.04 1.99 1.96 1dsjA18 GLU 58 HG2 0.04 -0.06 0.06 -0.04 2.34 2.35 1dsjA18 GLU 58 HG3 0.08 0.01 0.03 -0.04 2.34 2.41 1dsjA18 ALA 59 H 0.02 0.46 -0.57 -0.55 8.40 7.76 1dsjA18 ALA 59 HA 0.01 0.05 0.46 -0.75 4.34 4.11 1dsjA18 ALA 59 HB3 -0.00 0.04 0.13 -0.04 1.41 1.54 1dsjA18 ILE 60 H 0.01 0.41 -0.43 -0.55 8.25 7.69 1dsjA18 ILE 60 HA 0.00 0.14 0.66 -0.75 4.18 4.23 1dsjA18 ILE 60 HB 0.01 0.04 0.24 -0.04 1.89 2.13 1dsjA18 ILE 60 HG12 -0.02 -0.01 -0.05 -0.04 1.49 1.37 1dsjA18 ILE 60 HG13 -0.01 0.24 0.11 -0.04 1.21 1.51 1dsjA18 ILE 60 HG23 -0.01 -0.02 -0.01 -0.04 0.93 0.85 1dsjA18 ILE 60 HD13 -0.04 -0.03 -0.02 -0.04 0.88 0.74 1dsjA18 ILE 61 H 0.03 0.52 0.16 -0.55 8.25 8.41 1dsjA18 ILE 61 HA 0.02 -0.13 0.43 -0.75 4.18 3.75 1dsjA18 ILE 61 HB 0.02 -0.00 0.06 -0.04 1.89 1.93 1dsjA18 ILE 61 HG12 0.04 -0.03 0.02 -0.04 1.49 1.49 1dsjA18 ILE 61 HG13 0.03 0.10 0.22 -0.04 1.21 1.52 1dsjA18 ILE 61 HG23 0.05 0.06 0.05 -0.04 0.93 1.04 1dsjA18 ILE 61 HD13 0.01 0.01 -0.27 -0.04 0.88 0.58 1dsjA18 ARG 62 H 0.02 0.58 -0.32 -0.55 8.46 8.19 1dsjA18 ARG 62 HA 0.02 -0.00 0.32 -0.75 4.34 3.93 1dsjA18 ARG 62 HB2 0.02 0.10 0.07 -0.04 1.90 2.04 1dsjA18 ARG 62 HB3 0.02 -0.03 0.00 -0.04 1.80 1.75 1dsjA18 ARG 62 HG2 0.01 -0.05 0.04 -0.04 1.67 1.63 1dsjA18 ARG 62 HG3 0.02 0.02 0.09 -0.04 1.67 1.76 1dsjA18 ARG 62 HD2 0.02 0.02 -0.11 -0.04 3.22 3.11 1dsjA18 ARG 62 HD3 0.01 -0.02 -0.01 -0.04 3.22 3.16 1dsjA18 ILE 63 H 0.02 0.41 -0.55 -0.55 8.25 7.58 1dsjA18 ILE 63 HA 0.03 0.14 0.87 -0.75 4.18 4.47 1dsjA18 ILE 63 HB 0.02 0.01 -0.12 -0.04 1.89 1.75 1dsjA18 ILE 63 HG12 0.01 -0.02 0.09 -0.04 1.49 1.52 1dsjA18 ILE 63 HG13 0.02 -0.02 0.19 -0.04 1.21 1.36 1dsjA18 ILE 63 HG23 0.01 0.04 0.04 -0.04 0.93 0.97 1dsjA18 ILE 63 HD13 0.01 -0.00 0.03 -0.04 0.88 0.87 1dsjA18 LEU 64 H 0.02 0.38 0.04 -0.55 8.37 8.27 1dsjA18 LEU 64 HA 0.01 0.17 0.70 -0.75 4.35 4.48 1dsjA18 LEU 64 HB2 0.00 0.07 0.01 -0.04 1.64 1.68 1dsjA18 LEU 64 HB3 0.01 -0.09 0.07 -0.04 1.64 1.58 1dsjA18 LEU 64 HG -0.00 0.00 -0.01 -0.04 1.64 1.59 1dsjA18 LEU 64 HD13 -0.01 0.02 0.01 -0.04 0.93 0.90 1dsjA18 LEU 64 HD23 0.00 -0.00 -0.01 -0.04 0.89 0.84 1dsjA18 GLN 65 H 0.02 0.18 0.16 -0.55 8.47 8.28 1dsjA18 GLN 65 HA 0.03 0.06 0.45 -0.75 4.36 4.14 1dsjA18 GLN 65 HB2 0.03 0.02 0.16 -0.04 2.15 2.32 1dsjA18 GLN 65 HB3 0.01 0.01 0.13 -0.04 2.02 2.13 1dsjA18 GLN 65 HG2 0.01 -0.02 0.05 -0.04 2.40 2.40 1dsjA18 GLN 65 HG3 0.02 0.15 -0.05 -0.04 2.39 2.47 1dsjA18 GLN 65 HE21 0.04 -0.01 -0.42 -0.04 6.97 6.53 1dsjA18 GLN 65 HE22 -0.10 0.03 -0.04 -0.04 7.69 7.53 1dsjA18 GLN 66 H 0.05 0.12 -1.05 -0.55 8.47 7.06 1dsjA18 GLN 66 HA 0.18 0.11 0.61 -0.75 4.36 4.50 1dsjA18 GLN 66 HB2 0.05 0.07 -0.06 -0.04 2.15 2.17 1dsjA18 GLN 66 HB3 0.07 0.08 -0.11 -0.04 2.02 2.02 1dsjA18 GLN 66 HG2 0.15 -0.06 -0.05 -0.04 2.40 2.40 1dsjA18 GLN 66 HG3 0.13 -0.07 0.06 -0.04 2.39 2.47 1dsjA18 GLN 66 HE21 0.02 -0.10 0.05 -0.04 6.97 6.90 1dsjA18 GLN 66 HE22 0.03 -0.07 0.08 -0.04 7.69 7.70 1dsjA18 LEU 67 H 0.07 0.35 -0.25 -0.55 8.37 8.00 1dsjA18 LEU 67 HA 0.09 0.11 0.49 -0.75 4.35 4.29 1dsjA18 LEU 67 HB2 0.03 0.14 0.16 -0.04 1.64 1.93 1dsjA18 LEU 67 HB3 0.03 -0.03 0.05 -0.04 1.64 1.65 1dsjA18 LEU 67 HG 0.04 -0.01 0.10 -0.04 1.64 1.72 1dsjA18 LEU 67 HD13 0.01 -0.00 0.12 -0.04 0.93 1.03 1dsjA18 LEU 67 HD23 0.04 -0.01 0.01 -0.04 0.89 0.89 1dsjA18 LEU 68 H 0.08 0.30 -0.17 -0.55 8.37 8.03 1dsjA18 LEU 68 HA 0.18 0.12 0.53 -0.75 4.35 4.43 1dsjA18 LEU 68 HB2 0.03 -0.04 0.09 -0.04 1.64 1.67 1dsjA18 LEU 68 HB3 -0.06 0.02 -0.03 -0.04 1.64 1.52 1dsjA18 LEU 68 HG -0.00 0.06 -0.02 -0.04 1.64 1.64 1dsjA18 LEU 68 HD13 -0.07 -0.01 -0.08 -0.04 0.93 0.72 1dsjA18 LEU 68 HD23 -0.05 0.01 -0.04 -0.04 0.89 0.77 1dsjA18 PHE 69 H 0.23 0.39 -0.49 -0.55 8.34 7.91 1dsjA18 PHE 69 HA 0.09 -0.02 0.43 -0.75 4.62 4.36 1dsjA18 PHE 69 HB2 0.03 0.00 0.18 -0.04 3.15 3.32 1dsjA18 PHE 69 HB3 0.04 0.08 0.27 -0.04 3.06 3.40 1dsjA18 PHE 69 HD2 0.04 0.03 0.04 -0.04 7.28 7.35 1dsjA18 PHE 69 HE2 0.02 0.00 -0.02 -0.04 7.38 7.35 1dsjA18 PHE 69 HZ 0.02 0.00 -0.03 -0.04 7.32 7.27 1dsjA18 ILE 70 H 0.09 0.39 -0.52 -0.55 8.25 7.66 1dsjA18 ILE 70 HA -0.47 0.11 0.56 -0.75 4.18 3.62 1dsjA18 ILE 70 HB -0.08 -0.03 0.07 -0.04 1.89 1.81 1dsjA18 ILE 70 HG12 0.06 -0.04 0.05 -0.04 1.49 1.53 1dsjA18 ILE 70 HG13 0.08 0.05 0.21 -0.04 1.21 1.50 1dsjA18 ILE 70 HG23 -0.01 0.01 0.00 -0.04 0.93 0.89 1dsjA18 ILE 70 HD13 0.06 -0.02 -0.18 -0.04 0.88 0.71 1dsjA18 HIS 71 H 0.14 0.32 -0.33 -0.55 8.41 7.99 1dsjA18 HIS 71 HA -0.00 0.11 0.64 -0.75 4.63 4.62 1dsjA18 HIS 71 HB2 0.05 0.07 0.09 -0.04 3.26 3.44 1dsjA18 HIS 71 HB3 0.14 -0.07 0.07 -0.04 3.20 3.31 1dsjA18 HIS 71 HD2 0.02 -0.00 0.02 -0.04 6.97 6.96 1dsjA18 HIS 71 HE1 0.03 -0.01 0.01 -0.04 7.75 7.74 1dsjA18 PHE 72 H 0.17 0.38 -0.30 -0.55 8.34 8.05 1dsjA18 PHE 72 HA -0.02 0.18 0.89 -0.75 4.62 4.92 1dsjA18 PHE 72 HB2 0.07 0.15 0.07 -0.04 3.15 3.39 1dsjA18 PHE 72 HB3 0.04 -0.04 -0.04 -0.04 3.06 2.99 1dsjA18 PHE 72 HD2 0.10 -0.02 -0.13 -0.04 7.28 7.19 1dsjA18 PHE 72 HE2 0.06 -0.02 -0.02 -0.04 7.38 7.36 1dsjA18 PHE 72 HZ 0.04 -0.02 -0.01 -0.04 7.32 7.28 1dsjA18 ARG 73 H 0.03 0.50 0.20 -0.55 8.46 8.64 1dsjA18 ARG 73 HA 0.03 0.04 0.41 -0.75 4.34 4.07 1dsjA18 ARG 73 HB2 -0.22 0.18 0.30 -0.04 1.90 2.12 1dsjA18 ARG 73 HB3 -0.34 -0.02 0.00 -0.04 1.80 1.40 1dsjA18 ARG 73 HG2 0.19 -0.04 0.08 -0.04 1.67 1.85 1dsjA18 ARG 73 HG3 0.42 -0.04 0.06 -0.04 1.67 2.07 1dsjA18 ARG 73 HD2 0.04 0.04 0.15 -0.04 3.22 3.41 1dsjA18 ARG 73 HD3 0.12 -0.04 0.04 -0.04 3.22 3.30 1dsjA18 ILE 74 H -0.15 0.12 -0.58 -0.55 8.25 7.09 1dsjA18 ILE 74 HA -0.11 0.11 0.60 -0.75 4.18 4.03 1dsjA18 ILE 74 HB -0.15 0.17 -0.02 -0.04 1.89 1.85 1dsjA18 ILE 74 HG12 -0.17 -0.03 -0.07 -0.04 1.49 1.17 1dsjA18 ILE 74 HG13 -0.27 -0.04 0.05 -0.04 1.21 0.91 1dsjA18 ILE 74 HG23 -0.09 -0.03 0.05 -0.04 0.93 0.82 1dsjA18 ILE 74 HD13 -0.12 0.01 0.06 -0.04 0.88 0.78 1dsjA18 GLY 75 H -0.14 0.29 -0.70 -0.55 8.43 7.33 1dsjA18 GLY 75 HA2 -0.15 0.01 0.08 -0.51 4.01 3.44 1dsjA18 GLY 75 HA3 -0.15 0.13 0.53 -0.51 4.01 4.01