============================================================================= 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 6.609 7.550 7.235 -99.200 -91.000 TRP 5 1.040 0.896 -2.550 -0.191 -99.200 -91.000 TRP6 5 1.020 -0.610 -3.258 -1.817 -99.200 -91.000 PHE 20 1.000 -1.298 -25.490 -7.177 -99.200 -91.000 HIS 22 0.900 -12.421 -26.125 -4.421 -99.200 -91.000 PHE 23 1.000 -10.492 -22.382 -10.736 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1dsjA16 TYR 50 H -0.13 0.18 0.03 -0.55 8.29 7.81 1dsjA16 TYR 50 HA 0.02 -0.04 0.17 -0.75 4.56 3.95 1dsjA16 TYR 50 HB2 0.03 0.01 0.11 -0.04 3.06 3.16 1dsjA16 TYR 50 HB3 0.02 0.01 0.13 -0.04 2.98 3.09 1dsjA16 TYR 50 HD2 0.01 -0.00 0.03 -0.04 7.15 7.15 1dsjA16 TYR 50 HE2 0.01 0.01 0.02 -0.04 6.85 6.84 1dsjA16 GLY 51 H 0.05 0.03 0.14 -0.55 8.43 8.10 1dsjA16 GLY 51 HA2 0.09 0.04 0.32 -0.51 4.01 3.95 1dsjA16 GLY 51 HA3 0.16 0.23 0.67 -0.51 4.01 4.56 1dsjA16 ASP 52 H 0.05 0.10 0.17 -0.55 8.40 8.17 1dsjA16 ASP 52 HA 0.18 0.19 0.59 -0.75 4.63 4.83 1dsjA16 ASP 52 HB2 0.04 0.06 0.12 -0.04 2.71 2.89 1dsjA16 ASP 52 HB3 0.03 0.04 0.14 -0.04 2.70 2.86 1dsjA16 THR 53 H 0.04 0.24 -0.98 -0.55 8.28 7.04 1dsjA16 THR 53 HA -0.06 0.11 0.38 -0.75 4.39 4.07 1dsjA16 THR 53 HB -0.44 0.08 -0.03 -0.04 4.32 3.89 1dsjA16 THR 53 HG23 -0.15 0.02 0.04 -0.04 1.22 1.09 1dsjA16 TRP 54 H 0.13 0.20 -0.45 -0.55 7.97 7.30 1dsjA16 TRP 54 HA -0.00 0.06 0.36 -0.75 4.62 4.28 1dsjA16 TRP 54 HB2 -0.00 0.05 0.02 -0.04 3.23 3.25 1dsjA16 TRP 54 HB3 -0.00 0.02 0.05 -0.04 3.23 3.26 1dsjA16 TRP 54 HD1 0.00 0.27 0.18 -0.04 7.22 7.63 1dsjA16 TRP 54 HE1 0.01 0.04 0.06 -0.04 10.20 10.27 1dsjA16 TRP 54 HE3 -0.00 -0.06 0.05 -0.04 7.59 7.53 1dsjA16 TRP 54 HZ2 0.00 0.03 0.01 -0.04 7.44 7.45 1dsjA16 TRP 54 HZ3 -0.00 0.01 0.00 -0.04 7.13 7.10 1dsjA16 TRP 54 HH2 -0.00 0.03 0.00 -0.04 7.19 7.18 1dsjA16 ALA 55 H 0.12 0.56 -0.45 -0.55 8.40 8.08 1dsjA16 ALA 55 HA 0.09 0.05 0.39 -0.75 4.34 4.12 1dsjA16 ALA 55 HB3 0.04 0.02 0.09 -0.04 1.41 1.52 1dsjA16 GLY 56 H 0.00 0.37 -0.34 -0.55 8.43 7.92 1dsjA16 GLY 56 HA2 -0.00 0.10 0.48 -0.51 4.01 4.07 1dsjA16 GLY 56 HA3 -0.04 0.07 0.32 -0.51 4.01 3.86 1dsjA16 VAL 57 H -0.04 0.26 -0.03 -0.55 8.24 7.88 1dsjA16 VAL 57 HA -0.01 0.03 0.38 -0.75 4.13 3.78 1dsjA16 VAL 57 HB 0.22 0.15 0.25 -0.04 2.12 2.70 1dsjA16 VAL 57 HG13 0.22 -0.00 -0.04 -0.04 0.97 1.11 1dsjA16 VAL 57 HG23 -0.39 0.03 0.03 -0.04 0.95 0.58 1dsjA16 GLU 58 H 0.11 0.70 -0.18 -0.55 8.60 8.70 1dsjA16 GLU 58 HA 0.07 -0.04 0.42 -0.75 4.29 3.98 1dsjA16 GLU 58 HB2 0.08 0.09 0.11 -0.04 2.09 2.33 1dsjA16 GLU 58 HB3 0.04 0.02 -0.04 -0.04 1.99 1.98 1dsjA16 GLU 58 HG2 0.05 -0.05 0.06 -0.04 2.34 2.36 1dsjA16 GLU 58 HG3 0.09 -0.00 0.02 -0.04 2.34 2.41 1dsjA16 ALA 59 H 0.03 0.48 -0.57 -0.55 8.40 7.79 1dsjA16 ALA 59 HA 0.02 0.05 0.52 -0.75 4.34 4.17 1dsjA16 ALA 59 HB3 0.01 0.04 0.13 -0.04 1.41 1.55 1dsjA16 ILE 60 H 0.02 0.39 -0.28 -0.55 8.25 7.83 1dsjA16 ILE 60 HA 0.01 0.12 0.59 -0.75 4.18 4.15 1dsjA16 ILE 60 HB 0.02 0.01 0.20 -0.04 1.89 2.08 1dsjA16 ILE 60 HG12 -0.01 -0.02 -0.04 -0.04 1.49 1.39 1dsjA16 ILE 60 HG13 0.00 0.26 0.12 -0.04 1.21 1.56 1dsjA16 ILE 60 HG23 0.00 -0.01 -0.03 -0.04 0.93 0.84 1dsjA16 ILE 60 HD13 -0.02 -0.03 -0.03 -0.04 0.88 0.75 1dsjA16 ILE 61 H 0.03 0.57 0.14 -0.55 8.25 8.44 1dsjA16 ILE 61 HA 0.02 -0.04 0.41 -0.75 4.18 3.81 1dsjA16 ILE 61 HB 0.03 -0.03 0.07 -0.04 1.89 1.92 1dsjA16 ILE 61 HG12 0.06 -0.04 0.00 -0.04 1.49 1.47 1dsjA16 ILE 61 HG13 0.04 0.09 0.19 -0.04 1.21 1.49 1dsjA16 ILE 61 HG23 0.06 0.05 0.04 -0.04 0.93 1.04 1dsjA16 ILE 61 HD13 0.02 -0.00 -0.26 -0.04 0.88 0.60 1dsjA16 ARG 62 H 0.02 0.52 -0.36 -0.55 8.46 8.10 1dsjA16 ARG 62 HA 0.01 -0.02 0.35 -0.75 4.34 3.93 1dsjA16 ARG 62 HB2 0.01 0.17 0.17 -0.04 1.90 2.21 1dsjA16 ARG 62 HB3 0.01 0.09 0.03 -0.04 1.80 1.89 1dsjA16 ARG 62 HG2 0.00 -0.05 0.10 -0.04 1.67 1.68 1dsjA16 ARG 62 HG3 0.01 -0.02 0.03 -0.04 1.67 1.64 1dsjA16 ARG 62 HD2 0.01 0.01 -0.04 -0.04 3.22 3.15 1dsjA16 ARG 62 HD3 0.01 0.02 -0.24 -0.04 3.22 2.97 1dsjA16 ILE 63 H 0.01 0.47 -0.56 -0.55 8.25 7.62 1dsjA16 ILE 63 HA 0.02 0.09 0.83 -0.75 4.18 4.36 1dsjA16 ILE 63 HB 0.01 -0.01 -0.03 -0.04 1.89 1.82 1dsjA16 ILE 63 HG12 0.01 -0.02 0.18 -0.04 1.49 1.62 1dsjA16 ILE 63 HG13 0.02 -0.04 0.18 -0.04 1.21 1.32 1dsjA16 ILE 63 HG23 0.01 0.04 0.08 -0.04 0.93 1.02 1dsjA16 ILE 63 HD13 0.01 -0.01 0.04 -0.04 0.88 0.89 1dsjA16 LEU 64 H 0.02 0.49 -0.37 -0.55 8.37 7.96 1dsjA16 LEU 64 HA 0.01 0.19 0.81 -0.75 4.35 4.61 1dsjA16 LEU 64 HB2 0.01 0.15 -0.02 -0.04 1.64 1.73 1dsjA16 LEU 64 HB3 0.01 0.03 0.36 -0.04 1.64 2.00 1dsjA16 LEU 64 HG -0.00 -0.02 0.01 -0.04 1.64 1.59 1dsjA16 LEU 64 HD13 0.00 0.01 -0.01 -0.04 0.93 0.89 1dsjA16 LEU 64 HD23 0.01 -0.01 0.02 -0.04 0.89 0.87 1dsjA16 GLN 65 H 0.01 0.24 0.16 -0.55 8.47 8.34 1dsjA16 GLN 65 HA 0.03 0.05 0.41 -0.75 4.36 4.09 1dsjA16 GLN 65 HB2 0.04 0.01 0.12 -0.04 2.15 2.28 1dsjA16 GLN 65 HB3 -0.01 0.03 0.12 -0.04 2.02 2.12 1dsjA16 GLN 65 HG2 0.01 0.02 0.07 -0.04 2.40 2.46 1dsjA16 GLN 65 HG3 0.01 0.05 -0.25 -0.04 2.39 2.17 1dsjA16 GLN 65 HE21 -0.02 0.02 -0.04 -0.04 6.97 6.90 1dsjA16 GLN 65 HE22 -0.02 0.01 -0.02 -0.04 7.69 7.63 1dsjA16 GLN 66 H 0.03 0.13 -0.98 -0.55 8.47 7.11 1dsjA16 GLN 66 HA 0.06 0.08 0.46 -0.75 4.36 4.22 1dsjA16 GLN 66 HB2 0.03 0.09 0.08 -0.04 2.15 2.30 1dsjA16 GLN 66 HB3 0.04 -0.02 0.01 -0.04 2.02 2.01 1dsjA16 GLN 66 HG2 0.00 0.12 0.15 -0.04 2.40 2.62 1dsjA16 GLN 66 HG3 -0.02 -0.07 0.07 -0.04 2.39 2.33 1dsjA16 GLN 66 HE21 -0.02 -0.04 -0.06 -0.04 6.97 6.80 1dsjA16 GLN 66 HE22 -0.05 -0.00 -0.02 -0.04 7.69 7.57 1dsjA16 LEU 67 H 0.06 0.41 -0.19 -0.55 8.37 8.11 1dsjA16 LEU 67 HA 0.11 0.15 0.63 -0.75 4.35 4.48 1dsjA16 LEU 67 HB2 0.06 -0.01 0.07 -0.04 1.64 1.73 1dsjA16 LEU 67 HB3 0.05 0.03 0.06 -0.04 1.64 1.74 1dsjA16 LEU 67 HG 0.03 0.28 0.12 -0.04 1.64 2.03 1dsjA16 LEU 67 HD13 -0.01 -0.02 -0.21 -0.04 0.93 0.65 1dsjA16 LEU 67 HD23 0.01 0.00 0.08 -0.04 0.89 0.94 1dsjA16 LEU 68 H 0.10 0.19 -0.30 -0.55 8.37 7.81 1dsjA16 LEU 68 HA 0.20 0.10 0.50 -0.75 4.35 4.40 1dsjA16 LEU 68 HB2 0.06 -0.02 0.08 -0.04 1.64 1.72 1dsjA16 LEU 68 HB3 0.07 0.01 -0.03 -0.04 1.64 1.65 1dsjA16 LEU 68 HG 0.03 0.07 -0.05 -0.04 1.64 1.64 1dsjA16 LEU 68 HD13 -0.03 -0.01 -0.10 -0.04 0.93 0.75 1dsjA16 LEU 68 HD23 0.11 0.01 -0.06 -0.04 0.89 0.91 1dsjA16 PHE 69 H 0.24 0.41 -0.41 -0.55 8.34 8.03 1dsjA16 PHE 69 HA 0.08 0.01 0.44 -0.75 4.62 4.40 1dsjA16 PHE 69 HB2 0.03 0.05 0.16 -0.04 3.15 3.35 1dsjA16 PHE 69 HB3 0.04 0.19 0.17 -0.04 3.06 3.41 1dsjA16 PHE 69 HD2 0.03 0.01 -0.01 -0.04 7.28 7.28 1dsjA16 PHE 69 HE2 0.02 -0.00 -0.01 -0.04 7.38 7.35 1dsjA16 PHE 69 HZ 0.02 0.00 -0.01 -0.04 7.32 7.29 1dsjA16 ILE 70 H 0.18 0.24 -0.45 -0.55 8.25 7.66 1dsjA16 ILE 70 HA -0.29 0.16 0.70 -0.75 4.18 4.00 1dsjA16 ILE 70 HB 0.00 0.01 0.02 -0.04 1.89 1.88 1dsjA16 ILE 70 HG12 0.12 0.23 0.09 -0.04 1.49 1.89 1dsjA16 ILE 70 HG13 0.09 -0.02 0.02 -0.04 1.21 1.26 1dsjA16 ILE 70 HG23 0.10 -0.00 -0.02 -0.04 0.93 0.97 1dsjA16 ILE 70 HD13 0.21 -0.04 0.13 -0.04 0.88 1.13 1dsjA16 HIS 71 H 0.17 0.23 -0.29 -0.55 8.41 7.98 1dsjA16 HIS 71 HA -0.01 0.12 0.60 -0.75 4.63 4.58 1dsjA16 HIS 71 HB2 0.05 0.12 0.12 -0.04 3.26 3.51 1dsjA16 HIS 71 HB3 0.10 -0.08 0.08 -0.04 3.20 3.26 1dsjA16 HIS 71 HD2 0.02 -0.00 0.01 -0.04 6.97 6.95 1dsjA16 HIS 71 HE1 -0.01 -0.01 0.02 -0.04 7.75 7.70 1dsjA16 PHE 72 H 0.16 0.31 -0.44 -0.55 8.34 7.82 1dsjA16 PHE 72 HA 0.02 0.13 0.87 -0.75 4.62 4.88 1dsjA16 PHE 72 HB2 0.04 0.13 0.05 -0.04 3.15 3.33 1dsjA16 PHE 72 HB3 -0.00 -0.02 -0.02 -0.04 3.06 2.98 1dsjA16 PHE 72 HD2 0.04 -0.00 -0.08 -0.04 7.28 7.19 1dsjA16 PHE 72 HE2 0.02 -0.01 -0.02 -0.04 7.38 7.34 1dsjA16 PHE 72 HZ 0.02 -0.01 -0.01 -0.04 7.32 7.28 1dsjA16 ARG 73 H -0.05 0.47 0.09 -0.55 8.46 8.42 1dsjA16 ARG 73 HA -0.06 -0.01 0.36 -0.75 4.34 3.88 1dsjA16 ARG 73 HB2 -0.44 0.07 0.26 -0.04 1.90 1.75 1dsjA16 ARG 73 HB3 -0.28 -0.05 0.01 -0.04 1.80 1.44 1dsjA16 ARG 73 HG2 -0.35 -0.06 0.20 -0.04 1.67 1.41 1dsjA16 ARG 73 HG3 -1.75 -0.06 0.08 -0.04 1.67 -0.10 1dsjA16 ARG 73 HD2 -0.07 -0.00 0.08 -0.04 3.22 3.18 1dsjA16 ARG 73 HD3 0.03 -0.05 0.04 -0.04 3.22 3.21 1dsjA16 ILE 74 H -0.12 0.16 -0.57 -0.55 8.25 7.18 1dsjA16 ILE 74 HA -0.09 0.09 0.55 -0.75 4.18 3.98 1dsjA16 ILE 74 HB -0.13 0.06 -0.05 -0.04 1.89 1.72 1dsjA16 ILE 74 HG12 -0.09 -0.04 -0.05 -0.04 1.49 1.28 1dsjA16 ILE 74 HG13 -0.13 0.04 0.04 -0.04 1.21 1.12 1dsjA16 ILE 74 HG23 -0.08 -0.02 0.01 -0.04 0.93 0.80 1dsjA16 ILE 74 HD13 -0.07 -0.01 0.02 -0.04 0.88 0.77 1dsjA16 GLY 75 H -0.14 0.32 -0.44 -0.55 8.43 7.61 1dsjA16 GLY 75 HA2 -0.13 0.12 0.51 -0.51 4.01 4.00 1dsjA16 GLY 75 HA3 -0.23 0.02 0.16 -0.51 4.01 3.45