============================================================================= 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 0.556 5.946 0.875 -99.200 -91.000 TRP 5 1.040 0.534 -2.353 0.161 -99.200 -91.000 TRP6 5 1.020 -1.181 -2.909 -1.301 -99.200 -91.000 PHE 20 1.000 -1.814 -24.962 -7.582 -99.200 -91.000 HIS 22 0.900 -12.596 -26.636 -5.466 -99.200 -91.000 PHE 23 1.000 -11.151 -23.250 -10.268 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1dsjA1 TYR 50 H 0.18 0.20 0.02 -0.55 8.29 8.14 1dsjA1 TYR 50 HA 0.06 -0.10 0.21 -0.75 4.56 3.97 1dsjA1 TYR 50 HB2 0.03 0.02 0.08 -0.04 3.06 3.15 1dsjA1 TYR 50 HB3 0.05 0.03 0.15 -0.04 2.98 3.17 1dsjA1 TYR 50 HD2 0.05 0.01 0.06 -0.04 7.15 7.22 1dsjA1 TYR 50 HE2 0.05 0.01 -0.00 -0.04 6.85 6.87 1dsjA1 GLY 51 H 0.01 -0.13 0.19 -0.55 8.43 7.96 1dsjA1 GLY 51 HA2 0.33 0.02 0.30 -0.51 4.01 4.15 1dsjA1 GLY 51 HA3 0.13 0.23 0.62 -0.51 4.01 4.47 1dsjA1 ASP 52 H 0.05 -0.06 0.26 -0.55 8.40 8.10 1dsjA1 ASP 52 HA 0.12 0.29 0.89 -0.75 4.63 5.18 1dsjA1 ASP 52 HB2 0.05 0.09 0.03 -0.04 2.71 2.83 1dsjA1 ASP 52 HB3 0.03 -0.00 0.11 -0.04 2.70 2.79 1dsjA1 THR 53 H -0.06 0.06 0.12 -0.55 8.28 7.86 1dsjA1 THR 53 HA -0.08 0.19 0.54 -0.75 4.39 4.28 1dsjA1 THR 53 HB -0.17 0.05 0.13 -0.04 4.32 4.30 1dsjA1 THR 53 HG23 -0.55 0.01 -0.07 -0.04 1.22 0.56 1dsjA1 TRP 54 H 0.10 0.06 -0.80 -0.55 7.97 6.79 1dsjA1 TRP 54 HA -0.04 0.07 0.37 -0.75 4.62 4.26 1dsjA1 TRP 54 HB2 -0.04 0.14 -0.07 -0.04 3.23 3.23 1dsjA1 TRP 54 HB3 -0.03 0.03 0.02 -0.04 3.23 3.21 1dsjA1 TRP 54 HD1 -0.08 -0.05 -0.27 -0.04 7.22 6.78 1dsjA1 TRP 54 HE1 -0.14 0.04 -0.03 -0.04 10.20 10.02 1dsjA1 TRP 54 HE3 -0.03 -0.05 0.03 -0.04 7.59 7.50 1dsjA1 TRP 54 HZ2 -0.06 0.03 -0.02 -0.04 7.44 7.35 1dsjA1 TRP 54 HZ3 -0.03 0.02 -0.00 -0.04 7.13 7.08 1dsjA1 TRP 54 HH2 -0.03 0.04 -0.01 -0.04 7.19 7.15 1dsjA1 ALA 55 H 0.09 0.41 -0.55 -0.55 8.40 7.80 1dsjA1 ALA 55 HA 0.08 0.07 0.37 -0.75 4.34 4.10 1dsjA1 ALA 55 HB3 0.03 0.03 0.08 -0.04 1.41 1.51 1dsjA1 GLY 56 H -0.02 0.40 -0.41 -0.55 8.43 7.84 1dsjA1 GLY 56 HA2 -0.01 0.11 0.48 -0.51 4.01 4.07 1dsjA1 GLY 56 HA3 -0.05 0.07 0.32 -0.51 4.01 3.83 1dsjA1 VAL 57 H -0.05 0.20 -0.04 -0.55 8.24 7.80 1dsjA1 VAL 57 HA -0.01 0.04 0.39 -0.75 4.13 3.80 1dsjA1 VAL 57 HB 0.22 0.16 0.24 -0.04 2.12 2.69 1dsjA1 VAL 57 HG13 0.24 -0.00 -0.04 -0.04 0.97 1.13 1dsjA1 VAL 57 HG23 -0.34 0.02 0.05 -0.04 0.95 0.64 1dsjA1 GLU 58 H 0.10 0.71 -0.23 -0.55 8.60 8.64 1dsjA1 GLU 58 HA 0.06 -0.04 0.40 -0.75 4.29 3.95 1dsjA1 GLU 58 HB2 0.06 0.15 0.10 -0.04 2.09 2.35 1dsjA1 GLU 58 HB3 0.04 -0.00 -0.00 -0.04 1.99 1.98 1dsjA1 GLU 58 HG2 0.13 -0.00 0.01 -0.04 2.34 2.44 1dsjA1 GLU 58 HG3 0.08 -0.02 -0.06 -0.04 2.34 2.30 1dsjA1 ALA 59 H 0.02 0.42 -0.61 -0.55 8.40 7.70 1dsjA1 ALA 59 HA 0.02 0.05 0.49 -0.75 4.34 4.15 1dsjA1 ALA 59 HB3 0.01 0.04 0.13 -0.04 1.41 1.55 1dsjA1 ILE 60 H 0.02 0.38 -0.23 -0.55 8.25 7.87 1dsjA1 ILE 60 HA 0.01 0.11 0.56 -0.75 4.18 4.10 1dsjA1 ILE 60 HB 0.01 0.02 0.19 -0.04 1.89 2.07 1dsjA1 ILE 60 HG12 -0.01 -0.01 -0.02 -0.04 1.49 1.41 1dsjA1 ILE 60 HG13 -0.00 0.24 0.15 -0.04 1.21 1.56 1dsjA1 ILE 60 HG23 0.00 -0.01 -0.01 -0.04 0.93 0.86 1dsjA1 ILE 60 HD13 -0.02 -0.03 -0.02 -0.04 0.88 0.76 1dsjA1 ILE 61 H 0.03 0.62 0.12 -0.55 8.25 8.48 1dsjA1 ILE 61 HA 0.02 -0.06 0.44 -0.75 4.18 3.83 1dsjA1 ILE 61 HB 0.02 -0.03 0.06 -0.04 1.89 1.90 1dsjA1 ILE 61 HG12 0.04 -0.05 -0.00 -0.04 1.49 1.44 1dsjA1 ILE 61 HG13 0.03 0.12 0.18 -0.04 1.21 1.50 1dsjA1 ILE 61 HG23 0.05 0.05 0.02 -0.04 0.93 1.02 1dsjA1 ILE 61 HD13 0.01 0.00 -0.27 -0.04 0.88 0.58 1dsjA1 ARG 62 H 0.02 0.47 -0.41 -0.55 8.46 7.99 1dsjA1 ARG 62 HA 0.01 -0.03 0.32 -0.75 4.34 3.89 1dsjA1 ARG 62 HB2 0.02 0.15 0.09 -0.04 1.90 2.11 1dsjA1 ARG 62 HB3 0.01 -0.05 -0.00 -0.04 1.80 1.72 1dsjA1 ARG 62 HG2 0.01 -0.08 0.10 -0.04 1.67 1.66 1dsjA1 ARG 62 HG3 0.02 -0.02 0.00 -0.04 1.67 1.63 1dsjA1 ARG 62 HD2 0.01 -0.04 0.01 -0.04 3.22 3.16 1dsjA1 ARG 62 HD3 0.01 -0.01 0.02 -0.04 3.22 3.20 1dsjA1 ILE 63 H 0.02 0.46 -0.59 -0.55 8.25 7.58 1dsjA1 ILE 63 HA 0.03 0.07 0.79 -0.75 4.18 4.32 1dsjA1 ILE 63 HB 0.02 0.00 -0.09 -0.04 1.89 1.78 1dsjA1 ILE 63 HG12 0.02 -0.02 0.14 -0.04 1.49 1.58 1dsjA1 ILE 63 HG13 0.03 -0.04 0.20 -0.04 1.21 1.35 1dsjA1 ILE 63 HG23 0.01 0.04 0.04 -0.04 0.93 0.98 1dsjA1 ILE 63 HD13 0.02 -0.00 0.03 -0.04 0.88 0.89 1dsjA1 LEU 64 H 0.02 0.46 -0.09 -0.55 8.37 8.21 1dsjA1 LEU 64 HA 0.01 0.13 0.60 -0.75 4.35 4.34 1dsjA1 LEU 64 HB2 0.01 0.14 0.00 -0.04 1.64 1.75 1dsjA1 LEU 64 HB3 0.01 0.02 0.34 -0.04 1.64 1.97 1dsjA1 LEU 64 HG -0.01 -0.04 0.07 -0.04 1.64 1.62 1dsjA1 LEU 64 HD13 -0.00 0.01 -0.00 -0.04 0.93 0.89 1dsjA1 LEU 64 HD23 0.00 0.00 0.02 -0.04 0.89 0.88 1dsjA1 GLN 65 H 0.00 0.20 0.15 -0.55 8.47 8.28 1dsjA1 GLN 65 HA -0.00 0.02 0.38 -0.75 4.36 4.01 1dsjA1 GLN 65 HB2 0.01 0.00 0.16 -0.04 2.15 2.28 1dsjA1 GLN 65 HB3 -0.03 0.04 0.13 -0.04 2.02 2.12 1dsjA1 GLN 65 HG2 -0.00 0.06 -0.10 -0.04 2.40 2.32 1dsjA1 GLN 65 HG3 -0.02 0.04 -0.01 -0.04 2.39 2.36 1dsjA1 GLN 65 HE21 -0.01 0.00 0.05 -0.04 6.97 6.98 1dsjA1 GLN 65 HE22 -0.02 0.02 0.05 -0.04 7.69 7.70 1dsjA1 GLN 66 H 0.04 0.18 -1.20 -0.55 8.47 6.95 1dsjA1 GLN 66 HA 0.16 0.09 0.49 -0.75 4.36 4.34 1dsjA1 GLN 66 HB2 0.05 0.03 -0.01 -0.04 2.15 2.18 1dsjA1 GLN 66 HB3 0.08 0.01 -0.02 -0.04 2.02 2.05 1dsjA1 GLN 66 HG2 0.04 0.14 0.08 -0.04 2.40 2.62 1dsjA1 GLN 66 HG3 0.05 -0.06 0.03 -0.04 2.39 2.37 1dsjA1 GLN 66 HE21 -0.01 -0.04 -0.09 -0.04 6.97 6.78 1dsjA1 GLN 66 HE22 -0.02 -0.02 -0.05 -0.04 7.69 7.56 1dsjA1 LEU 67 H 0.06 0.51 -0.07 -0.55 8.37 8.33 1dsjA1 LEU 67 HA 0.08 0.11 0.52 -0.75 4.35 4.30 1dsjA1 LEU 67 HB2 0.04 0.08 0.13 -0.04 1.64 1.86 1dsjA1 LEU 67 HB3 0.06 -0.02 0.09 -0.04 1.64 1.72 1dsjA1 LEU 67 HG 0.04 0.15 0.16 -0.04 1.64 1.95 1dsjA1 LEU 67 HD13 0.03 -0.01 0.10 -0.04 0.93 1.01 1dsjA1 LEU 67 HD23 0.05 -0.01 -0.02 -0.04 0.89 0.86 1dsjA1 LEU 68 H 0.06 0.18 -0.27 -0.55 8.37 7.80 1dsjA1 LEU 68 HA 0.11 0.13 0.63 -0.75 4.35 4.47 1dsjA1 LEU 68 HB2 -0.03 -0.03 0.13 -0.04 1.64 1.67 1dsjA1 LEU 68 HB3 -0.23 0.04 0.01 -0.04 1.64 1.42 1dsjA1 LEU 68 HG -0.01 0.05 -0.04 -0.04 1.64 1.60 1dsjA1 LEU 68 HD13 -0.08 -0.01 -0.08 -0.04 0.93 0.72 1dsjA1 LEU 68 HD23 -0.07 0.02 -0.03 -0.04 0.89 0.76 1dsjA1 PHE 69 H 0.19 0.58 -0.20 -0.55 8.34 8.36 1dsjA1 PHE 69 HA 0.06 0.04 0.47 -0.75 4.62 4.43 1dsjA1 PHE 69 HB2 0.00 -0.04 0.13 -0.04 3.15 3.20 1dsjA1 PHE 69 HB3 0.02 0.16 0.24 -0.04 3.06 3.43 1dsjA1 PHE 69 HD2 0.03 0.03 0.03 -0.04 7.28 7.33 1dsjA1 PHE 69 HE2 0.02 0.01 -0.02 -0.04 7.38 7.35 1dsjA1 PHE 69 HZ 0.02 0.00 -0.03 -0.04 7.32 7.28 1dsjA1 ILE 70 H 0.06 0.29 -0.48 -0.55 8.25 7.56 1dsjA1 ILE 70 HA -0.52 0.10 0.57 -0.75 4.18 3.58 1dsjA1 ILE 70 HB -0.10 -0.03 0.06 -0.04 1.89 1.78 1dsjA1 ILE 70 HG12 0.04 -0.02 0.08 -0.04 1.49 1.55 1dsjA1 ILE 70 HG13 0.06 -0.06 0.18 -0.04 1.21 1.34 1dsjA1 ILE 70 HG23 -0.03 0.03 0.03 -0.04 0.93 0.91 1dsjA1 ILE 70 HD13 0.04 -0.01 -0.11 -0.04 0.88 0.75 1dsjA1 HIS 71 H 0.14 0.31 -0.36 -0.55 8.41 7.96 1dsjA1 HIS 71 HA 0.01 0.05 0.52 -0.75 4.63 4.45 1dsjA1 HIS 71 HB2 0.08 0.13 0.18 -0.04 3.26 3.61 1dsjA1 HIS 71 HB3 0.24 0.00 0.18 -0.04 3.20 3.58 1dsjA1 HIS 71 HD2 0.04 -0.01 0.03 -0.04 6.97 6.97 1dsjA1 HIS 71 HE1 -0.04 0.00 -0.00 -0.04 7.75 7.67 1dsjA1 PHE 72 H 0.35 0.52 -0.21 -0.55 8.34 8.45 1dsjA1 PHE 72 HA 0.07 0.20 0.50 -0.75 4.62 4.64 1dsjA1 PHE 72 HB2 0.06 0.20 0.15 -0.04 3.15 3.52 1dsjA1 PHE 72 HB3 0.05 -0.03 -0.08 -0.04 3.06 2.95 1dsjA1 PHE 72 HD2 0.08 -0.03 -0.05 -0.04 7.28 7.24 1dsjA1 PHE 72 HE2 -0.02 -0.03 -0.03 -0.04 7.38 7.26 1dsjA1 PHE 72 HZ 0.00 -0.03 -0.02 -0.04 7.32 7.23 1dsjA1 ARG 73 H -0.03 0.58 -0.03 -0.55 8.46 8.43 1dsjA1 ARG 73 HA -0.00 -0.01 0.37 -0.75 4.34 3.95 1dsjA1 ARG 73 HB2 -0.56 0.03 0.19 -0.04 1.90 1.51 1dsjA1 ARG 73 HB3 -0.53 -0.04 0.14 -0.04 1.80 1.33 1dsjA1 ARG 73 HG2 -0.24 -0.06 -0.02 -0.04 1.67 1.32 1dsjA1 ARG 73 HG3 -0.11 0.01 -0.11 -0.04 1.67 1.42 1dsjA1 ARG 73 HD2 0.05 0.03 0.08 -0.04 3.22 3.34 1dsjA1 ARG 73 HD3 0.23 -0.03 0.04 -0.04 3.22 3.42 1dsjA1 ILE 74 H -0.13 0.24 -0.46 -0.55 8.25 7.35 1dsjA1 ILE 74 HA -0.09 0.08 0.65 -0.75 4.18 4.07 1dsjA1 ILE 74 HB -0.14 0.09 0.15 -0.04 1.89 1.94 1dsjA1 ILE 74 HG12 -0.11 -0.05 -0.04 -0.04 1.49 1.25 1dsjA1 ILE 74 HG13 -0.18 0.02 0.08 -0.04 1.21 1.10 1dsjA1 ILE 74 HG23 -0.09 -0.03 -0.05 -0.04 0.93 0.72 1dsjA1 ILE 74 HD13 -0.09 -0.03 0.02 -0.04 0.88 0.74 1dsjA1 GLY 75 H -0.15 0.35 -0.18 -0.55 8.43 7.91 1dsjA1 GLY 75 HA2 -0.14 0.02 0.35 -0.51 4.01 3.73 1dsjA1 GLY 75 HA3 -0.21 0.05 0.28 -0.51 4.01 3.61