============================================================================= 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 9.547 -5.568 1.231 -99.200 -91.000 TRP 5 1.040 0.677 -2.299 0.148 -99.200 -91.000 TRP6 5 1.020 -0.838 -2.967 -1.484 -99.200 -91.000 PHE 20 1.000 -1.355 -25.712 -6.750 -99.200 -91.000 HIS 22 0.900 -12.620 -25.872 -4.721 -99.200 -91.000 PHE 23 1.000 -10.594 -22.569 -10.743 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1dsjA10 TYR 50 H -0.89 0.20 -0.00 -0.55 8.29 7.04 1dsjA10 TYR 50 HA 0.11 -0.13 0.05 -0.75 4.56 3.83 1dsjA10 TYR 50 HB2 0.04 0.00 0.08 -0.04 3.06 3.14 1dsjA10 TYR 50 HB3 0.03 0.03 0.01 -0.04 2.98 3.01 1dsjA10 TYR 50 HD2 0.00 -0.00 0.01 -0.04 7.15 7.12 1dsjA10 TYR 50 HE2 -0.01 0.02 -0.02 -0.04 6.85 6.80 1dsjA10 GLY 51 H 0.04 0.15 0.06 -0.55 8.43 8.14 1dsjA10 GLY 51 HA2 0.06 0.17 0.41 -0.51 4.01 4.14 1dsjA10 GLY 51 HA3 0.25 -0.01 0.34 -0.51 4.01 4.09 1dsjA10 ASP 52 H 0.29 -0.09 -0.42 -0.55 8.40 7.63 1dsjA10 ASP 52 HA 0.12 0.13 0.27 -0.75 4.63 4.40 1dsjA10 ASP 52 HB2 0.09 0.22 0.42 -0.04 2.71 3.39 1dsjA10 ASP 52 HB3 0.09 -0.13 0.06 -0.04 2.70 2.68 1dsjA10 THR 53 H 0.08 0.30 -0.03 -0.55 8.28 8.08 1dsjA10 THR 53 HA -0.06 0.19 0.51 -0.75 4.39 4.27 1dsjA10 THR 53 HB -0.51 0.02 0.02 -0.04 4.32 3.81 1dsjA10 THR 53 HG23 -0.17 0.03 0.05 -0.04 1.22 1.09 1dsjA10 TRP 54 H 0.13 0.03 -0.19 -0.55 7.97 7.39 1dsjA10 TRP 54 HA 0.01 0.13 0.37 -0.75 4.62 4.37 1dsjA10 TRP 54 HB2 0.02 -0.23 0.05 -0.04 3.23 3.02 1dsjA10 TRP 54 HB3 0.01 0.13 0.07 -0.04 3.23 3.40 1dsjA10 TRP 54 HD1 -0.01 -0.11 0.07 -0.04 7.22 7.13 1dsjA10 TRP 54 HE1 -0.02 0.09 0.02 -0.04 10.20 10.25 1dsjA10 TRP 54 HE3 -0.00 -0.05 0.05 -0.04 7.59 7.56 1dsjA10 TRP 54 HZ2 -0.01 0.05 0.01 -0.04 7.44 7.44 1dsjA10 TRP 54 HZ3 -0.01 0.03 0.01 -0.04 7.13 7.12 1dsjA10 TRP 54 HH2 -0.01 0.05 0.00 -0.04 7.19 7.20 1dsjA10 ALA 55 H 0.15 0.33 -0.80 -0.55 8.40 7.54 1dsjA10 ALA 55 HA 0.13 0.06 0.39 -0.75 4.34 4.17 1dsjA10 ALA 55 HB3 0.08 0.05 0.06 -0.04 1.41 1.55 1dsjA10 GLY 56 H 0.02 0.38 -0.30 -0.55 8.43 7.97 1dsjA10 GLY 56 HA2 0.01 0.11 0.48 -0.51 4.01 4.09 1dsjA10 GLY 56 HA3 -0.03 0.08 0.33 -0.51 4.01 3.88 1dsjA10 VAL 57 H -0.04 0.29 -0.03 -0.55 8.24 7.91 1dsjA10 VAL 57 HA -0.01 0.05 0.37 -0.75 4.13 3.78 1dsjA10 VAL 57 HB 0.21 0.13 0.24 -0.04 2.12 2.66 1dsjA10 VAL 57 HG13 0.20 0.00 -0.03 -0.04 0.97 1.10 1dsjA10 VAL 57 HG23 -0.44 0.05 0.02 -0.04 0.95 0.54 1dsjA10 GLU 58 H 0.13 0.67 -0.20 -0.55 8.60 8.65 1dsjA10 GLU 58 HA 0.09 -0.04 0.41 -0.75 4.29 4.00 1dsjA10 GLU 58 HB2 0.10 0.16 0.09 -0.04 2.09 2.39 1dsjA10 GLU 58 HB3 0.07 -0.00 0.02 -0.04 1.99 2.05 1dsjA10 GLU 58 HG2 0.20 0.08 0.08 -0.04 2.34 2.65 1dsjA10 GLU 58 HG3 0.14 -0.04 -0.01 -0.04 2.34 2.38 1dsjA10 ALA 59 H 0.04 0.42 -0.60 -0.55 8.40 7.71 1dsjA10 ALA 59 HA 0.03 0.06 0.53 -0.75 4.34 4.20 1dsjA10 ALA 59 HB3 0.02 0.04 0.13 -0.04 1.41 1.55 1dsjA10 ILE 60 H 0.03 0.40 -0.22 -0.55 8.25 7.91 1dsjA10 ILE 60 HA 0.02 0.10 0.54 -0.75 4.18 4.08 1dsjA10 ILE 60 HB 0.02 0.01 0.23 -0.04 1.89 2.12 1dsjA10 ILE 60 HG12 -0.00 -0.01 -0.02 -0.04 1.49 1.42 1dsjA10 ILE 60 HG13 0.01 0.27 0.12 -0.04 1.21 1.57 1dsjA10 ILE 60 HG23 0.01 -0.01 -0.03 -0.04 0.93 0.85 1dsjA10 ILE 60 HD13 -0.02 -0.04 -0.02 -0.04 0.88 0.76 1dsjA10 ILE 61 H 0.04 0.55 0.13 -0.55 8.25 8.42 1dsjA10 ILE 61 HA 0.03 -0.05 0.43 -0.75 4.18 3.84 1dsjA10 ILE 61 HB 0.04 -0.02 0.06 -0.04 1.89 1.93 1dsjA10 ILE 61 HG12 0.07 -0.06 0.01 -0.04 1.49 1.48 1dsjA10 ILE 61 HG13 0.05 0.08 0.17 -0.04 1.21 1.46 1dsjA10 ILE 61 HG23 0.07 0.05 0.04 -0.04 0.93 1.05 1dsjA10 ILE 61 HD13 0.03 0.01 -0.24 -0.04 0.88 0.64 1dsjA10 ARG 62 H 0.03 0.44 -0.42 -0.55 8.46 7.95 1dsjA10 ARG 62 HA 0.02 -0.03 0.32 -0.75 4.34 3.90 1dsjA10 ARG 62 HB2 0.03 0.09 0.17 -0.04 1.90 2.15 1dsjA10 ARG 62 HB3 0.02 0.14 0.07 -0.04 1.80 1.99 1dsjA10 ARG 62 HG2 0.02 0.01 -0.14 -0.04 1.67 1.52 1dsjA10 ARG 62 HG3 0.01 -0.06 0.11 -0.04 1.67 1.70 1dsjA10 ARG 62 HD2 0.01 -0.03 0.01 -0.04 3.22 3.17 1dsjA10 ARG 62 HD3 0.02 -0.03 0.02 -0.04 3.22 3.19 1dsjA10 ILE 63 H 0.03 0.52 -0.46 -0.55 8.25 7.78 1dsjA10 ILE 63 HA 0.03 0.09 0.84 -0.75 4.18 4.39 1dsjA10 ILE 63 HB 0.02 0.13 0.13 -0.04 1.89 2.13 1dsjA10 ILE 63 HG12 0.02 -0.04 0.01 -0.04 1.49 1.44 1dsjA10 ILE 63 HG13 0.02 0.04 -0.16 -0.04 1.21 1.08 1dsjA10 ILE 63 HG23 0.03 -0.02 0.09 -0.04 0.93 0.98 1dsjA10 ILE 63 HD13 0.02 -0.03 -0.03 -0.04 0.88 0.80 1dsjA10 LEU 64 H 0.03 0.40 -0.13 -0.55 8.37 8.12 1dsjA10 LEU 64 HA 0.03 0.11 0.50 -0.75 4.35 4.24 1dsjA10 LEU 64 HB2 0.03 0.08 0.02 -0.04 1.64 1.73 1dsjA10 LEU 64 HB3 0.03 0.05 0.35 -0.04 1.64 2.02 1dsjA10 LEU 64 HG 0.02 -0.02 0.05 -0.04 1.64 1.64 1dsjA10 LEU 64 HD13 0.02 0.01 -0.01 -0.04 0.93 0.91 1dsjA10 LEU 64 HD23 0.02 -0.00 0.03 -0.04 0.89 0.90 1dsjA10 GLN 65 H 0.02 0.21 0.13 -0.55 8.47 8.29 1dsjA10 GLN 65 HA 0.05 0.05 0.41 -0.75 4.36 4.11 1dsjA10 GLN 65 HB2 0.02 0.01 0.11 -0.04 2.15 2.25 1dsjA10 GLN 65 HB3 -0.00 0.02 0.12 -0.04 2.02 2.12 1dsjA10 GLN 65 HG2 0.02 0.04 -0.27 -0.04 2.40 2.15 1dsjA10 GLN 65 HG3 0.00 0.03 -0.02 -0.04 2.39 2.36 1dsjA10 GLN 65 HE21 0.01 0.01 -0.14 -0.04 6.97 6.80 1dsjA10 GLN 65 HE22 0.02 0.35 0.01 -0.04 7.69 8.03 1dsjA10 GLN 66 H 0.05 0.14 -1.22 -0.55 8.47 6.89 1dsjA10 GLN 66 HA 0.09 0.06 0.41 -0.75 4.36 4.18 1dsjA10 GLN 66 HB2 0.04 0.05 -0.05 -0.04 2.15 2.15 1dsjA10 GLN 66 HB3 0.06 -0.01 -0.03 -0.04 2.02 2.00 1dsjA10 GLN 66 HG2 0.02 0.10 0.14 -0.04 2.40 2.62 1dsjA10 GLN 66 HG3 0.02 -0.09 0.08 -0.04 2.39 2.36 1dsjA10 GLN 66 HE21 0.01 0.08 0.15 -0.04 6.97 7.16 1dsjA10 GLN 66 HE22 -0.00 -0.11 -0.02 -0.04 7.69 7.52 1dsjA10 LEU 67 H 0.09 0.52 -0.17 -0.55 8.37 8.26 1dsjA10 LEU 67 HA 0.10 0.11 0.56 -0.75 4.35 4.37 1dsjA10 LEU 67 HB2 0.09 0.07 0.09 -0.04 1.64 1.85 1dsjA10 LEU 67 HB3 0.06 -0.03 0.10 -0.04 1.64 1.73 1dsjA10 LEU 67 HG 0.06 0.21 0.17 -0.04 1.64 2.04 1dsjA10 LEU 67 HD13 0.03 -0.02 0.10 -0.04 0.93 1.00 1dsjA10 LEU 67 HD23 0.05 -0.01 -0.03 -0.04 0.89 0.85 1dsjA10 LEU 68 H 0.13 0.19 -0.32 -0.55 8.37 7.82 1dsjA10 LEU 68 HA 0.24 0.09 0.48 -0.75 4.35 4.41 1dsjA10 LEU 68 HB2 0.08 0.02 0.12 -0.04 1.64 1.82 1dsjA10 LEU 68 HB3 0.07 0.01 -0.01 -0.04 1.64 1.68 1dsjA10 LEU 68 HG 0.10 0.09 -0.03 -0.04 1.64 1.76 1dsjA10 LEU 68 HD13 -0.01 -0.02 -0.07 -0.04 0.93 0.79 1dsjA10 LEU 68 HD23 0.22 0.01 -0.07 -0.04 0.89 1.02 1dsjA10 PHE 69 H 0.24 0.45 -0.40 -0.55 8.34 8.08 1dsjA10 PHE 69 HA 0.07 0.01 0.45 -0.75 4.62 4.40 1dsjA10 PHE 69 HB2 0.03 0.01 0.14 -0.04 3.15 3.29 1dsjA10 PHE 69 HB3 0.04 0.24 0.18 -0.04 3.06 3.49 1dsjA10 PHE 69 HD2 0.03 0.02 0.02 -0.04 7.28 7.32 1dsjA10 PHE 69 HE2 0.03 -0.00 -0.01 -0.04 7.38 7.36 1dsjA10 PHE 69 HZ 0.02 0.00 -0.01 -0.04 7.32 7.29 1dsjA10 ILE 70 H 0.11 0.25 -0.46 -0.55 8.25 7.60 1dsjA10 ILE 70 HA -0.40 0.16 0.75 -0.75 4.18 3.93 1dsjA10 ILE 70 HB -0.03 0.00 0.04 -0.04 1.89 1.85 1dsjA10 ILE 70 HG12 0.07 0.25 0.12 -0.04 1.49 1.89 1dsjA10 ILE 70 HG13 0.04 -0.03 0.03 -0.04 1.21 1.22 1dsjA10 ILE 70 HG23 -0.04 -0.00 -0.02 -0.04 0.93 0.83 1dsjA10 ILE 70 HD13 0.17 -0.03 0.12 -0.04 0.88 1.10 1dsjA10 HIS 71 H 0.14 0.27 -0.23 -0.55 8.41 8.05 1dsjA10 HIS 71 HA -0.03 0.12 0.60 -0.75 4.63 4.57 1dsjA10 HIS 71 HB2 0.03 0.05 0.10 -0.04 3.26 3.40 1dsjA10 HIS 71 HB3 0.09 -0.06 0.10 -0.04 3.20 3.28 1dsjA10 HIS 71 HD2 -0.04 0.01 0.10 -0.04 6.97 7.01 1dsjA10 HIS 71 HE1 0.02 -0.02 -0.00 -0.04 7.75 7.70 1dsjA10 PHE 72 H 0.10 0.30 -0.40 -0.55 8.34 7.79 1dsjA10 PHE 72 HA -0.13 0.16 0.86 -0.75 4.62 4.75 1dsjA10 PHE 72 HB2 -0.02 0.08 0.04 -0.04 3.15 3.20 1dsjA10 PHE 72 HB3 -0.02 -0.02 -0.04 -0.04 3.06 2.93 1dsjA10 PHE 72 HD2 -0.07 -0.02 -0.08 -0.04 7.28 7.07 1dsjA10 PHE 72 HE2 -0.05 -0.02 -0.01 -0.04 7.38 7.25 1dsjA10 PHE 72 HZ -0.03 -0.03 -0.00 -0.04 7.32 7.21 1dsjA10 ARG 73 H -0.02 0.40 0.07 -0.55 8.46 8.36 1dsjA10 ARG 73 HA -0.00 0.02 0.39 -0.75 4.34 3.99 1dsjA10 ARG 73 HB2 -0.41 0.01 0.25 -0.04 1.90 1.71 1dsjA10 ARG 73 HB3 -0.45 0.01 0.25 -0.04 1.80 1.57 1dsjA10 ARG 73 HG2 -0.30 -0.04 0.00 -0.04 1.67 1.29 1dsjA10 ARG 73 HG3 -0.14 0.01 -0.23 -0.04 1.67 1.27 1dsjA10 ARG 73 HD2 -0.00 0.01 0.12 -0.04 3.22 3.31 1dsjA10 ARG 73 HD3 0.07 -0.03 0.05 -0.04 3.22 3.27 1dsjA10 ILE 74 H -0.11 0.21 -0.38 -0.55 8.25 7.43 1dsjA10 ILE 74 HA -0.06 0.08 0.47 -0.75 4.18 3.91 1dsjA10 ILE 74 HB -0.04 0.09 -0.01 -0.04 1.89 1.89 1dsjA10 ILE 74 HG12 -0.08 -0.03 -0.01 -0.04 1.49 1.33 1dsjA10 ILE 74 HG13 -0.13 -0.00 0.09 -0.04 1.21 1.12 1dsjA10 ILE 74 HG23 -0.03 -0.02 0.03 -0.04 0.93 0.87 1dsjA10 ILE 74 HD13 -0.04 -0.01 0.04 -0.04 0.88 0.83 1dsjA10 GLY 75 H -0.11 0.26 -0.93 -0.55 8.43 7.10 1dsjA10 GLY 75 HA2 -0.14 0.02 0.08 -0.51 4.01 3.47 1dsjA10 GLY 75 HA3 -0.12 0.11 0.51 -0.51 4.01 4.00