============================================================================= 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 1.494 6.972 3.215 -99.200 -91.000 TRP 5 1.040 0.400 -2.120 0.647 -99.200 -91.000 TRP6 5 1.020 -1.021 -2.795 -1.062 -99.200 -91.000 PHE 20 1.000 -1.914 -25.511 -7.510 -99.200 -91.000 HIS 22 0.900 -12.899 -25.597 -4.894 -99.200 -91.000 PHE 23 1.000 -10.847 -22.961 -10.410 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1dsjA3 TYR 50 H -0.65 0.20 0.05 -0.55 8.29 7.33 1dsjA3 TYR 50 HA 0.03 -0.05 0.16 -0.75 4.56 3.95 1dsjA3 TYR 50 HB2 0.03 -0.03 0.17 -0.04 3.06 3.20 1dsjA3 TYR 50 HB3 0.02 0.03 0.08 -0.04 2.98 3.08 1dsjA3 TYR 50 HD2 0.06 -0.02 -0.02 -0.04 7.15 7.13 1dsjA3 TYR 50 HE2 0.04 0.01 -0.02 -0.04 6.85 6.85 1dsjA3 GLY 51 H -0.06 0.29 0.02 -0.55 8.43 8.13 1dsjA3 GLY 51 HA2 0.29 0.17 0.84 -0.51 4.01 4.79 1dsjA3 GLY 51 HA3 0.03 0.09 0.39 -0.51 4.01 4.01 1dsjA3 ASP 52 H 0.14 0.09 -0.29 -0.55 8.40 7.79 1dsjA3 ASP 52 HA 0.13 0.25 0.79 -0.75 4.63 5.05 1dsjA3 ASP 52 HB2 0.04 0.01 -0.03 -0.04 2.71 2.70 1dsjA3 ASP 52 HB3 0.04 0.04 0.08 -0.04 2.70 2.83 1dsjA3 THR 53 H 0.03 0.13 0.08 -0.55 8.28 7.97 1dsjA3 THR 53 HA -0.08 0.14 0.45 -0.75 4.39 4.14 1dsjA3 THR 53 HB -0.38 0.06 0.04 -0.04 4.32 4.00 1dsjA3 THR 53 HG23 -0.07 0.02 0.06 -0.04 1.22 1.18 1dsjA3 TRP 54 H -0.02 0.06 -0.40 -0.55 7.97 7.07 1dsjA3 TRP 54 HA 0.01 0.06 0.32 -0.75 4.62 4.25 1dsjA3 TRP 54 HB2 0.00 0.08 -0.12 -0.04 3.23 3.15 1dsjA3 TRP 54 HB3 0.01 0.06 0.01 -0.04 3.23 3.26 1dsjA3 TRP 54 HD1 0.02 -0.08 -0.12 -0.04 7.22 7.00 1dsjA3 TRP 54 HE1 0.05 0.08 0.04 -0.04 10.20 10.33 1dsjA3 TRP 54 HE3 0.01 -0.05 0.03 -0.04 7.59 7.54 1dsjA3 TRP 54 HZ2 0.03 0.04 0.01 -0.04 7.44 7.47 1dsjA3 TRP 54 HZ3 0.01 0.02 -0.01 -0.04 7.13 7.11 1dsjA3 TRP 54 HH2 0.01 0.04 -0.00 -0.04 7.19 7.19 1dsjA3 ALA 55 H 0.12 0.54 -0.59 -0.55 8.40 7.93 1dsjA3 ALA 55 HA 0.09 0.06 0.42 -0.75 4.34 4.16 1dsjA3 ALA 55 HB3 0.05 0.02 0.09 -0.04 1.41 1.53 1dsjA3 GLY 56 H 0.01 0.39 -0.21 -0.55 8.43 8.07 1dsjA3 GLY 56 HA2 0.00 0.10 0.49 -0.51 4.01 4.09 1dsjA3 GLY 56 HA3 -0.03 0.06 0.34 -0.51 4.01 3.87 1dsjA3 VAL 57 H -0.03 0.32 -0.04 -0.55 8.24 7.94 1dsjA3 VAL 57 HA 0.00 0.03 0.37 -0.75 4.13 3.78 1dsjA3 VAL 57 HB 0.22 0.12 0.22 -0.04 2.12 2.63 1dsjA3 VAL 57 HG13 0.24 -0.00 -0.05 -0.04 0.97 1.12 1dsjA3 VAL 57 HG23 -0.38 0.03 -0.02 -0.04 0.95 0.54 1dsjA3 GLU 58 H 0.12 0.72 -0.18 -0.55 8.60 8.71 1dsjA3 GLU 58 HA 0.08 -0.04 0.45 -0.75 4.29 4.02 1dsjA3 GLU 58 HB2 0.08 0.11 0.12 -0.04 2.09 2.37 1dsjA3 GLU 58 HB3 0.05 0.02 -0.04 -0.04 1.99 1.97 1dsjA3 GLU 58 HG2 0.06 -0.05 0.05 -0.04 2.34 2.36 1dsjA3 GLU 58 HG3 0.10 0.01 0.02 -0.04 2.34 2.42 1dsjA3 ALA 59 H 0.04 0.44 -0.58 -0.55 8.40 7.74 1dsjA3 ALA 59 HA 0.03 0.03 0.44 -0.75 4.34 4.08 1dsjA3 ALA 59 HB3 0.02 0.04 0.14 -0.04 1.41 1.57 1dsjA3 ILE 60 H 0.03 0.44 -0.41 -0.55 8.25 7.75 1dsjA3 ILE 60 HA 0.02 0.13 0.69 -0.75 4.18 4.26 1dsjA3 ILE 60 HB 0.03 0.03 0.21 -0.04 1.89 2.12 1dsjA3 ILE 60 HG12 0.01 -0.02 -0.04 -0.04 1.49 1.40 1dsjA3 ILE 60 HG13 0.01 0.23 0.13 -0.04 1.21 1.54 1dsjA3 ILE 60 HG23 0.02 -0.02 0.01 -0.04 0.93 0.90 1dsjA3 ILE 60 HD13 -0.01 -0.03 -0.01 -0.04 0.88 0.79 1dsjA3 ILE 61 H 0.04 0.50 0.15 -0.55 8.25 8.40 1dsjA3 ILE 61 HA 0.03 -0.06 0.46 -0.75 4.18 3.86 1dsjA3 ILE 61 HB 0.03 -0.02 0.10 -0.04 1.89 1.96 1dsjA3 ILE 61 HG12 0.06 -0.04 0.01 -0.04 1.49 1.48 1dsjA3 ILE 61 HG13 0.05 0.20 0.19 -0.04 1.21 1.60 1dsjA3 ILE 61 HG23 0.07 0.05 0.04 -0.04 0.93 1.05 1dsjA3 ILE 61 HD13 0.02 0.00 -0.28 -0.04 0.88 0.58 1dsjA3 ARG 62 H 0.03 0.43 -0.53 -0.55 8.46 7.84 1dsjA3 ARG 62 HA 0.02 -0.01 0.35 -0.75 4.34 3.95 1dsjA3 ARG 62 HB2 0.03 0.21 0.17 -0.04 1.90 2.27 1dsjA3 ARG 62 HB3 0.02 0.08 -0.04 -0.04 1.80 1.83 1dsjA3 ARG 62 HG2 0.02 -0.04 0.06 -0.04 1.67 1.67 1dsjA3 ARG 62 HG3 0.02 -0.03 0.01 -0.04 1.67 1.63 1dsjA3 ARG 62 HD2 0.02 0.01 -0.06 -0.04 3.22 3.15 1dsjA3 ARG 62 HD3 0.02 -0.01 -0.01 -0.04 3.22 3.18 1dsjA3 ILE 63 H 0.03 0.42 -0.43 -0.55 8.25 7.72 1dsjA3 ILE 63 HA 0.04 0.15 0.83 -0.75 4.18 4.45 1dsjA3 ILE 63 HB 0.03 0.04 -0.12 -0.04 1.89 1.79 1dsjA3 ILE 63 HG12 0.04 -0.02 0.04 -0.04 1.49 1.50 1dsjA3 ILE 63 HG13 0.04 -0.06 0.15 -0.04 1.21 1.29 1dsjA3 ILE 63 HG23 0.03 0.04 0.02 -0.04 0.93 0.97 1dsjA3 ILE 63 HD13 0.02 0.01 0.01 -0.04 0.88 0.88 1dsjA3 LEU 64 H 0.03 0.36 0.03 -0.55 8.37 8.25 1dsjA3 LEU 64 HA 0.04 0.07 0.39 -0.75 4.35 4.09 1dsjA3 LEU 64 HB2 0.03 0.12 -0.07 -0.04 1.64 1.68 1dsjA3 LEU 64 HB3 0.03 -0.05 0.28 -0.04 1.64 1.86 1dsjA3 LEU 64 HG 0.02 0.00 -0.16 -0.04 1.64 1.46 1dsjA3 LEU 64 HD13 0.03 0.00 -0.02 -0.04 0.93 0.90 1dsjA3 LEU 64 HD23 0.02 -0.00 -0.00 -0.04 0.89 0.87 1dsjA3 GLN 65 H 0.03 0.27 0.08 -0.55 8.47 8.30 1dsjA3 GLN 65 HA 0.05 0.11 0.68 -0.75 4.36 4.45 1dsjA3 GLN 65 HB2 0.02 0.02 0.15 -0.04 2.15 2.29 1dsjA3 GLN 65 HB3 0.00 0.02 0.09 -0.04 2.02 2.10 1dsjA3 GLN 65 HG2 0.01 0.06 -0.17 -0.04 2.40 2.25 1dsjA3 GLN 65 HG3 -0.02 0.03 -0.00 -0.04 2.39 2.36 1dsjA3 GLN 65 HE21 0.02 0.02 -0.00 -0.04 6.97 6.97 1dsjA3 GLN 65 HE22 0.02 0.07 0.19 -0.04 7.69 7.94 1dsjA3 GLN 66 H 0.06 0.11 -1.05 -0.55 8.47 7.05 1dsjA3 GLN 66 HA 0.17 0.11 0.53 -0.75 4.36 4.41 1dsjA3 GLN 66 HB2 0.07 0.07 0.09 -0.04 2.15 2.33 1dsjA3 GLN 66 HB3 0.09 0.00 0.04 -0.04 2.02 2.11 1dsjA3 GLN 66 HG2 0.04 0.17 0.11 -0.04 2.40 2.68 1dsjA3 GLN 66 HG3 0.04 -0.06 -0.02 -0.04 2.39 2.32 1dsjA3 GLN 66 HE21 0.01 -0.06 0.02 -0.04 6.97 6.90 1dsjA3 GLN 66 HE22 0.02 0.30 0.04 -0.04 7.69 8.01 1dsjA3 LEU 67 H 0.09 0.58 -0.04 -0.55 8.37 8.45 1dsjA3 LEU 67 HA 0.08 0.12 0.63 -0.75 4.35 4.43 1dsjA3 LEU 67 HB2 0.05 -0.03 0.11 -0.04 1.64 1.73 1dsjA3 LEU 67 HB3 0.05 0.04 0.14 -0.04 1.64 1.84 1dsjA3 LEU 67 HG 0.07 0.29 0.29 -0.04 1.64 2.26 1dsjA3 LEU 67 HD13 0.11 -0.03 -0.22 -0.04 0.93 0.75 1dsjA3 LEU 67 HD23 0.04 -0.02 0.01 -0.04 0.89 0.88 1dsjA3 LEU 68 H 0.12 0.22 -0.20 -0.55 8.37 7.97 1dsjA3 LEU 68 HA 0.26 0.13 0.68 -0.75 4.35 4.67 1dsjA3 LEU 68 HB2 0.06 -0.04 0.16 -0.04 1.64 1.79 1dsjA3 LEU 68 HB3 -0.01 0.01 0.03 -0.04 1.64 1.63 1dsjA3 LEU 68 HG 0.09 0.19 0.13 -0.04 1.64 2.00 1dsjA3 LEU 68 HD13 0.01 -0.03 -0.06 -0.04 0.93 0.81 1dsjA3 LEU 68 HD23 0.15 0.00 -0.01 -0.04 0.89 0.99 1dsjA3 PHE 69 H 0.24 0.48 -0.25 -0.55 8.34 8.26 1dsjA3 PHE 69 HA 0.07 0.04 0.49 -0.75 4.62 4.47 1dsjA3 PHE 69 HB2 0.01 -0.04 0.15 -0.04 3.15 3.23 1dsjA3 PHE 69 HB3 0.03 0.17 0.24 -0.04 3.06 3.47 1dsjA3 PHE 69 HD2 0.03 0.03 0.02 -0.04 7.28 7.33 1dsjA3 PHE 69 HE2 0.03 0.00 -0.02 -0.04 7.38 7.35 1dsjA3 PHE 69 HZ 0.02 0.00 -0.02 -0.04 7.32 7.28 1dsjA3 ILE 70 H 0.09 0.24 -0.51 -0.55 8.25 7.52 1dsjA3 ILE 70 HA -0.49 0.11 0.59 -0.75 4.18 3.64 1dsjA3 ILE 70 HB -0.08 -0.02 0.05 -0.04 1.89 1.79 1dsjA3 ILE 70 HG12 0.04 0.00 0.11 -0.04 1.49 1.60 1dsjA3 ILE 70 HG13 0.07 -0.08 0.12 -0.04 1.21 1.27 1dsjA3 ILE 70 HG23 0.01 0.02 0.02 -0.04 0.93 0.94 1dsjA3 ILE 70 HD13 -0.01 -0.01 -0.15 -0.04 0.88 0.68 1dsjA3 HIS 71 H 0.16 0.27 -0.37 -0.55 8.41 7.91 1dsjA3 HIS 71 HA -0.03 0.06 0.46 -0.75 4.63 4.36 1dsjA3 HIS 71 HB2 0.06 0.17 0.20 -0.04 3.26 3.65 1dsjA3 HIS 71 HB3 0.19 -0.00 0.16 -0.04 3.20 3.50 1dsjA3 HIS 71 HD2 -0.09 0.01 0.11 -0.04 6.97 6.96 1dsjA3 HIS 71 HE1 -0.01 -0.03 -0.01 -0.04 7.75 7.65 1dsjA3 PHE 72 H 0.30 0.48 -0.26 -0.55 8.34 8.31 1dsjA3 PHE 72 HA -0.07 0.10 0.50 -0.75 4.62 4.39 1dsjA3 PHE 72 HB2 0.01 0.21 0.19 -0.04 3.15 3.52 1dsjA3 PHE 72 HB3 -0.00 -0.04 -0.04 -0.04 3.06 2.94 1dsjA3 PHE 72 HD2 -0.04 0.04 0.03 -0.04 7.28 7.27 1dsjA3 PHE 72 HE2 -0.07 -0.03 -0.01 -0.04 7.38 7.23 1dsjA3 PHE 72 HZ -0.06 -0.03 -0.01 -0.04 7.32 7.18 1dsjA3 ARG 73 H -0.06 0.59 -0.09 -0.55 8.46 8.34 1dsjA3 ARG 73 HA -0.02 -0.02 0.36 -0.75 4.34 3.91 1dsjA3 ARG 73 HB2 -0.62 0.03 0.18 -0.04 1.90 1.45 1dsjA3 ARG 73 HB3 -0.44 -0.00 0.16 -0.04 1.80 1.48 1dsjA3 ARG 73 HG2 -0.13 0.00 -0.17 -0.04 1.67 1.33 1dsjA3 ARG 73 HG3 -0.06 -0.03 0.08 -0.04 1.67 1.61 1dsjA3 ARG 73 HD2 -0.00 -0.04 -0.01 -0.04 3.22 3.13 1dsjA3 ARG 73 HD3 -0.01 -0.03 0.01 -0.04 3.22 3.15 1dsjA3 ILE 74 H -0.06 0.33 -0.58 -0.55 8.25 7.39 1dsjA3 ILE 74 HA -0.04 0.05 0.52 -0.75 4.18 3.95 1dsjA3 ILE 74 HB -0.01 0.15 0.03 -0.04 1.89 2.02 1dsjA3 ILE 74 HG12 -0.06 -0.06 -0.03 -0.04 1.49 1.30 1dsjA3 ILE 74 HG13 -0.08 0.19 0.06 -0.04 1.21 1.34 1dsjA3 ILE 74 HG23 -0.02 -0.04 0.05 -0.04 0.93 0.87 1dsjA3 ILE 74 HD13 -0.04 -0.03 0.00 -0.04 0.88 0.77 1dsjA3 GLY 75 H -0.06 0.42 -0.59 -0.55 8.43 7.65 1dsjA3 GLY 75 HA2 -0.12 0.06 0.20 -0.51 4.01 3.63 1dsjA3 GLY 75 HA3 -0.06 0.05 0.29 -0.51 4.01 3.78