============================================================================= 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 8.592 4.930 0.853 -99.200 -91.000 TRP 5 1.040 0.675 -3.436 -1.198 -99.200 -91.000 TRP6 5 1.020 -1.112 -4.136 -2.511 -99.200 -91.000 PHE 20 1.000 -1.637 -22.908 -7.382 -99.200 -91.000 HIS 22 0.900 -11.595 -27.471 -5.240 -99.200 -91.000 PHE 23 1.000 -11.021 -23.026 -9.829 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1dsjA13 TYR 50 H 0.18 0.19 0.04 -0.55 8.29 8.14 1dsjA13 TYR 50 HA 0.03 -0.01 0.18 -0.75 4.56 4.01 1dsjA13 TYR 50 HB2 0.02 0.02 0.07 -0.04 3.06 3.13 1dsjA13 TYR 50 HB3 0.03 0.00 0.14 -0.04 2.98 3.11 1dsjA13 TYR 50 HD2 0.02 -0.00 -0.00 -0.04 7.15 7.13 1dsjA13 TYR 50 HE2 0.02 0.01 -0.01 -0.04 6.85 6.83 1dsjA13 GLY 51 H -0.02 0.20 0.10 -0.55 8.43 8.16 1dsjA13 GLY 51 HA2 0.04 0.03 0.35 -0.51 4.01 3.91 1dsjA13 GLY 51 HA3 0.12 0.15 0.45 -0.51 4.01 4.22 1dsjA13 ASP 52 H 0.09 0.13 -0.31 -0.55 8.40 7.76 1dsjA13 ASP 52 HA 0.18 0.15 0.45 -0.75 4.63 4.66 1dsjA13 ASP 52 HB2 0.11 0.07 -0.01 -0.04 2.71 2.83 1dsjA13 ASP 52 HB3 0.07 0.01 0.06 -0.04 2.70 2.80 1dsjA13 THR 53 H 0.09 0.49 -1.04 -0.55 8.28 7.27 1dsjA13 THR 53 HA -0.03 0.21 0.70 -0.75 4.39 4.52 1dsjA13 THR 53 HB -0.09 -0.00 -0.02 -0.04 4.32 4.17 1dsjA13 THR 53 HG23 -0.43 0.05 -0.05 -0.04 1.22 0.75 1dsjA13 TRP 54 H 0.19 0.26 -0.03 -0.55 7.97 7.85 1dsjA13 TRP 54 HA 0.00 0.05 0.39 -0.75 4.62 4.30 1dsjA13 TRP 54 HB2 0.01 0.06 0.06 -0.04 3.23 3.32 1dsjA13 TRP 54 HB3 0.00 0.02 0.07 -0.04 3.23 3.28 1dsjA13 TRP 54 HD1 0.01 0.27 0.23 -0.04 7.22 7.69 1dsjA13 TRP 54 HE1 0.01 0.03 0.08 -0.04 10.20 10.28 1dsjA13 TRP 54 HE3 -0.00 -0.07 0.06 -0.04 7.59 7.54 1dsjA13 TRP 54 HZ2 0.00 0.03 0.02 -0.04 7.44 7.45 1dsjA13 TRP 54 HZ3 -0.00 0.01 0.01 -0.04 7.13 7.10 1dsjA13 TRP 54 HH2 -0.00 0.03 0.01 -0.04 7.19 7.19 1dsjA13 ALA 55 H 0.14 0.19 -0.73 -0.55 8.40 7.45 1dsjA13 ALA 55 HA 0.10 0.07 0.35 -0.75 4.34 4.10 1dsjA13 ALA 55 HB3 0.06 0.04 0.03 -0.04 1.41 1.49 1dsjA13 GLY 56 H 0.02 0.47 -0.34 -0.55 8.43 8.03 1dsjA13 GLY 56 HA2 0.00 0.10 0.47 -0.51 4.01 4.07 1dsjA13 GLY 56 HA3 -0.03 0.08 0.31 -0.51 4.01 3.86 1dsjA13 VAL 57 H -0.02 0.19 -0.07 -0.55 8.24 7.79 1dsjA13 VAL 57 HA -0.00 0.04 0.39 -0.75 4.13 3.81 1dsjA13 VAL 57 HB 0.23 0.17 0.25 -0.04 2.12 2.73 1dsjA13 VAL 57 HG13 0.24 -0.00 -0.04 -0.04 0.97 1.12 1dsjA13 VAL 57 HG23 -0.37 0.02 0.04 -0.04 0.95 0.60 1dsjA13 GLU 58 H 0.12 0.68 -0.18 -0.55 8.60 8.67 1dsjA13 GLU 58 HA 0.07 -0.05 0.41 -0.75 4.29 3.97 1dsjA13 GLU 58 HB2 0.09 0.09 0.12 -0.04 2.09 2.35 1dsjA13 GLU 58 HB3 0.05 0.04 -0.05 -0.04 1.99 1.99 1dsjA13 GLU 58 HG2 0.07 -0.06 0.04 -0.04 2.34 2.35 1dsjA13 GLU 58 HG3 0.08 0.00 -0.01 -0.04 2.34 2.37 1dsjA13 ALA 59 H 0.04 0.44 -0.62 -0.55 8.40 7.71 1dsjA13 ALA 59 HA 0.03 0.05 0.44 -0.75 4.34 4.11 1dsjA13 ALA 59 HB3 0.02 0.05 0.14 -0.04 1.41 1.57 1dsjA13 ILE 60 H 0.03 0.47 -0.38 -0.55 8.25 7.82 1dsjA13 ILE 60 HA 0.02 0.13 0.75 -0.75 4.18 4.33 1dsjA13 ILE 60 HB 0.03 0.03 0.22 -0.04 1.89 2.13 1dsjA13 ILE 60 HG12 0.00 -0.01 -0.04 -0.04 1.49 1.41 1dsjA13 ILE 60 HG13 0.01 0.23 0.14 -0.04 1.21 1.55 1dsjA13 ILE 60 HG23 0.01 -0.02 0.02 -0.04 0.93 0.90 1dsjA13 ILE 60 HD13 -0.01 -0.03 -0.00 -0.04 0.88 0.79 1dsjA13 ILE 61 H 0.04 0.55 0.16 -0.55 8.25 8.46 1dsjA13 ILE 61 HA 0.04 -0.13 0.48 -0.75 4.18 3.81 1dsjA13 ILE 61 HB 0.03 -0.01 0.05 -0.04 1.89 1.92 1dsjA13 ILE 61 HG12 0.05 -0.04 0.00 -0.04 1.49 1.47 1dsjA13 ILE 61 HG13 0.04 0.14 0.21 -0.04 1.21 1.56 1dsjA13 ILE 61 HG23 0.07 0.06 0.02 -0.04 0.93 1.04 1dsjA13 ILE 61 HD13 0.02 0.01 -0.31 -0.04 0.88 0.55 1dsjA13 ARG 62 H 0.04 0.54 -0.34 -0.55 8.46 8.14 1dsjA13 ARG 62 HA 0.03 -0.00 0.28 -0.75 4.34 3.90 1dsjA13 ARG 62 HB2 0.03 0.10 0.06 -0.04 1.90 2.05 1dsjA13 ARG 62 HB3 0.03 -0.02 -0.01 -0.04 1.80 1.75 1dsjA13 ARG 62 HG2 0.03 -0.05 0.05 -0.04 1.67 1.66 1dsjA13 ARG 62 HG3 0.03 0.08 0.06 -0.04 1.67 1.79 1dsjA13 ARG 62 HD2 0.03 -0.01 -0.05 -0.04 3.22 3.15 1dsjA13 ARG 62 HD3 0.03 -0.01 0.01 -0.04 3.22 3.20 1dsjA13 ILE 63 H 0.04 0.34 -0.80 -0.55 8.25 7.28 1dsjA13 ILE 63 HA 0.05 0.18 0.93 -0.75 4.18 4.58 1dsjA13 ILE 63 HB 0.03 0.07 0.15 -0.04 1.89 2.10 1dsjA13 ILE 63 HG12 0.03 -0.03 -0.02 -0.04 1.49 1.43 1dsjA13 ILE 63 HG13 0.03 0.11 -0.19 -0.04 1.21 1.13 1dsjA13 ILE 63 HG23 0.03 -0.01 -0.06 -0.04 0.93 0.85 1dsjA13 ILE 63 HD13 0.03 -0.04 -0.11 -0.04 0.88 0.72 1dsjA13 LEU 64 H 0.04 0.71 0.26 -0.55 8.37 8.83 1dsjA13 LEU 64 HA 0.04 0.07 0.40 -0.75 4.35 4.10 1dsjA13 LEU 64 HB2 0.03 0.06 0.11 -0.04 1.64 1.80 1dsjA13 LEU 64 HB3 0.03 -0.09 0.14 -0.04 1.64 1.68 1dsjA13 LEU 64 HG 0.03 0.01 -0.08 -0.04 1.64 1.55 1dsjA13 LEU 64 HD13 0.02 0.01 0.01 -0.04 0.93 0.93 1dsjA13 LEU 64 HD23 0.02 -0.00 -0.01 -0.04 0.89 0.86 1dsjA13 GLN 65 H 0.04 0.19 0.13 -0.55 8.47 8.28 1dsjA13 GLN 65 HA 0.07 0.10 0.69 -0.75 4.36 4.48 1dsjA13 GLN 65 HB2 0.05 0.01 0.16 -0.04 2.15 2.33 1dsjA13 GLN 65 HB3 0.02 0.02 0.11 -0.04 2.02 2.13 1dsjA13 GLN 65 HG2 0.02 -0.06 0.09 -0.04 2.40 2.42 1dsjA13 GLN 65 HG3 0.03 0.14 -0.14 -0.04 2.39 2.38 1dsjA13 GLN 65 HE21 -0.04 0.03 -0.08 -0.04 6.97 6.84 1dsjA13 GLN 65 HE22 -0.06 0.01 -0.03 -0.04 7.69 7.57 1dsjA13 GLN 66 H 0.08 0.13 -1.15 -0.55 8.47 6.98 1dsjA13 GLN 66 HA 0.18 0.07 0.49 -0.75 4.36 4.35 1dsjA13 GLN 66 HB2 0.07 0.00 -0.61 -0.04 2.15 1.57 1dsjA13 GLN 66 HB3 0.09 0.05 -0.10 -0.04 2.02 2.02 1dsjA13 GLN 66 HG2 0.07 0.16 0.07 -0.04 2.40 2.65 1dsjA13 GLN 66 HG3 0.13 -0.08 0.04 -0.04 2.39 2.44 1dsjA13 GLN 66 HE21 -0.02 -0.05 -0.08 -0.04 6.97 6.78 1dsjA13 GLN 66 HE22 0.04 0.00 -0.02 -0.04 7.69 7.67 1dsjA13 LEU 67 H 0.10 0.63 -0.06 -0.55 8.37 8.49 1dsjA13 LEU 67 HA 0.09 0.12 0.62 -0.75 4.35 4.43 1dsjA13 LEU 67 HB2 0.08 -0.04 0.10 -0.04 1.64 1.75 1dsjA13 LEU 67 HB3 0.07 0.04 0.14 -0.04 1.64 1.84 1dsjA13 LEU 67 HG 0.08 0.34 0.31 -0.04 1.64 2.33 1dsjA13 LEU 67 HD13 0.08 -0.03 -0.19 -0.04 0.93 0.75 1dsjA13 LEU 67 HD23 0.05 -0.03 0.02 -0.04 0.89 0.89 1dsjA13 LEU 68 H 0.13 0.24 -0.19 -0.55 8.37 8.00 1dsjA13 LEU 68 HA 0.25 0.12 0.63 -0.75 4.35 4.60 1dsjA13 LEU 68 HB2 0.11 -0.03 0.17 -0.04 1.64 1.84 1dsjA13 LEU 68 HB3 0.14 0.00 0.04 -0.04 1.64 1.78 1dsjA13 LEU 68 HG 0.09 0.18 0.14 -0.04 1.64 2.01 1dsjA13 LEU 68 HD13 0.04 -0.04 -0.08 -0.04 0.93 0.81 1dsjA13 LEU 68 HD23 0.11 0.00 -0.01 -0.04 0.89 0.95 1dsjA13 PHE 69 H 0.26 0.53 -0.25 -0.55 8.34 8.33 1dsjA13 PHE 69 HA 0.10 0.03 0.47 -0.75 4.62 4.47 1dsjA13 PHE 69 HB2 0.03 -0.05 0.14 -0.04 3.15 3.22 1dsjA13 PHE 69 HB3 0.05 0.20 0.23 -0.04 3.06 3.49 1dsjA13 PHE 69 HD2 0.04 0.03 0.03 -0.04 7.28 7.34 1dsjA13 PHE 69 HE2 0.03 0.00 -0.02 -0.04 7.38 7.35 1dsjA13 PHE 69 HZ 0.02 -0.00 -0.03 -0.04 7.32 7.27 1dsjA13 ILE 70 H 0.06 0.25 -0.56 -0.55 8.25 7.45 1dsjA13 ILE 70 HA -0.55 0.11 0.63 -0.75 4.18 3.62 1dsjA13 ILE 70 HB -0.13 -0.03 0.05 -0.04 1.89 1.74 1dsjA13 ILE 70 HG12 0.03 0.00 0.09 -0.04 1.49 1.58 1dsjA13 ILE 70 HG13 0.05 -0.03 0.13 -0.04 1.21 1.32 1dsjA13 ILE 70 HG23 -0.07 0.03 0.01 -0.04 0.93 0.87 1dsjA13 ILE 70 HD13 -0.02 -0.01 -0.17 -0.04 0.88 0.64 1dsjA13 HIS 71 H 0.13 0.32 -0.31 -0.55 8.41 8.01 1dsjA13 HIS 71 HA -0.06 0.05 0.42 -0.75 4.63 4.28 1dsjA13 HIS 71 HB2 0.02 0.17 0.19 -0.04 3.26 3.61 1dsjA13 HIS 71 HB3 0.07 -0.01 0.16 -0.04 3.20 3.38 1dsjA13 HIS 71 HD2 -0.01 -0.02 0.01 -0.04 6.97 6.89 1dsjA13 HIS 71 HE1 -0.13 0.04 -0.02 -0.04 7.75 7.60 1dsjA13 PHE 72 H 0.30 0.57 -0.22 -0.55 8.34 8.43 1dsjA13 PHE 72 HA 0.07 0.08 0.47 -0.75 4.62 4.49 1dsjA13 PHE 72 HB2 0.05 0.20 0.18 -0.04 3.15 3.54 1dsjA13 PHE 72 HB3 0.05 -0.03 -0.03 -0.04 3.06 3.00 1dsjA13 PHE 72 HD2 0.03 0.07 0.04 -0.04 7.28 7.38 1dsjA13 PHE 72 HE2 -0.02 -0.03 -0.01 -0.04 7.38 7.28 1dsjA13 PHE 72 HZ -0.02 -0.02 -0.01 -0.04 7.32 7.23 1dsjA13 ARG 73 H -0.03 0.57 -0.11 -0.55 8.46 8.35 1dsjA13 ARG 73 HA 0.01 -0.01 0.37 -0.75 4.34 3.95 1dsjA13 ARG 73 HB2 -0.50 0.04 0.18 -0.04 1.90 1.58 1dsjA13 ARG 73 HB3 -0.44 -0.03 0.17 -0.04 1.80 1.45 1dsjA13 ARG 73 HG2 -0.11 0.01 -0.18 -0.04 1.67 1.35 1dsjA13 ARG 73 HG3 -0.03 -0.04 0.07 -0.04 1.67 1.64 1dsjA13 ARG 73 HD2 0.02 -0.04 -0.01 -0.04 3.22 3.15 1dsjA13 ARG 73 HD3 -0.02 -0.02 0.00 -0.04 3.22 3.14 1dsjA13 ILE 74 H -0.12 0.47 -0.44 -0.55 8.25 7.61 1dsjA13 ILE 74 HA -0.07 0.07 0.64 -0.75 4.18 4.06 1dsjA13 ILE 74 HB -0.15 0.13 0.06 -0.04 1.89 1.89 1dsjA13 ILE 74 HG12 -0.10 -0.04 -0.06 -0.04 1.49 1.24 1dsjA13 ILE 74 HG13 -0.16 0.05 0.05 -0.04 1.21 1.10 1dsjA13 ILE 74 HG23 -0.09 -0.04 0.05 -0.04 0.93 0.81 1dsjA13 ILE 74 HD13 -0.10 -0.03 -0.01 -0.04 0.88 0.69 1dsjA13 GLY 75 H -0.07 0.14 -0.63 -0.55 8.43 7.32 1dsjA13 GLY 75 HA2 -0.11 -0.00 0.24 -0.51 4.01 3.63 1dsjA13 GLY 75 HA3 -0.07 0.02 0.33 -0.51 4.01 3.79