============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 7 rings ring int. center anis. iso. TYR 1 0.840 -5.970 -4.868 -2.921 -99.200 -91.000 TRP 5 1.040 1.944 5.205 2.646 -99.200 -91.000 TRP6 5 1.020 3.924 6.384 2.908 -99.200 -91.000 PHE 20 1.000 16.527 13.461 -7.167 -99.200 -91.000 HIS 22 0.900 16.708 20.884 -14.524 -99.200 -91.000 PHE 23 1.000 22.340 20.365 -10.042 -99.200 -91.000 HIS 29 0.900 22.523 20.905 -22.016 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1bdeA6 TYR 50 H -0.42 0.20 0.11 -0.55 8.29 7.63 1bdeA6 TYR 50 HA 0.02 0.05 0.16 -0.75 4.56 4.04 1bdeA6 TYR 50 HB2 0.02 -0.05 0.07 -0.04 3.06 3.06 1bdeA6 TYR 50 HB3 0.02 0.03 0.15 -0.04 2.98 3.14 1bdeA6 TYR 50 HD2 0.01 -0.01 0.04 -0.04 7.15 7.15 1bdeA6 TYR 50 HE2 0.01 0.02 0.02 -0.04 6.85 6.86 1bdeA6 GLY 51 H 0.06 0.22 0.12 -0.55 8.43 8.28 1bdeA6 GLY 51 HA2 0.15 0.04 0.37 -0.51 4.01 4.06 1bdeA6 GLY 51 HA3 0.13 0.14 0.42 -0.51 4.01 4.19 1bdeA6 ASP 52 H 0.13 0.13 -0.59 -0.55 8.40 7.51 1bdeA6 ASP 52 HA 0.08 0.09 0.32 -0.75 4.63 4.37 1bdeA6 ASP 52 HB2 0.10 0.08 0.05 -0.04 2.71 2.90 1bdeA6 ASP 52 HB3 0.07 -0.05 0.06 -0.04 2.70 2.73 1bdeA6 THR 53 H 0.07 0.07 -0.27 -0.55 8.28 7.61 1bdeA6 THR 53 HA -0.05 0.11 0.39 -0.75 4.39 4.09 1bdeA6 THR 53 HB -0.03 0.01 -0.01 -0.04 4.32 4.25 1bdeA6 THR 53 HG23 -0.13 0.03 0.02 -0.04 1.22 1.09 1bdeA6 TRP 54 H 0.23 0.25 -0.21 -0.55 7.97 7.69 1bdeA6 TRP 54 HA 0.00 0.14 0.68 -0.75 4.62 4.69 1bdeA6 TRP 54 HB2 0.01 -0.00 0.22 -0.04 3.23 3.41 1bdeA6 TRP 54 HB3 0.01 0.04 0.00 -0.04 3.23 3.24 1bdeA6 TRP 54 HD1 0.00 -0.07 0.01 -0.04 7.22 7.12 1bdeA6 TRP 54 HE1 0.00 0.02 -0.01 -0.04 10.20 10.17 1bdeA6 TRP 54 HE3 0.00 -0.03 0.03 -0.04 7.59 7.55 1bdeA6 TRP 54 HZ2 0.00 0.02 -0.01 -0.04 7.44 7.41 1bdeA6 TRP 54 HZ3 0.00 0.01 0.01 -0.04 7.13 7.11 1bdeA6 TRP 54 HH2 0.00 0.02 -0.00 -0.04 7.19 7.17 1bdeA6 ALA 55 H 0.23 0.59 0.14 -0.55 8.40 8.82 1bdeA6 ALA 55 HA 0.13 0.06 0.42 -0.75 4.34 4.20 1bdeA6 ALA 55 HB3 0.09 0.01 0.05 -0.04 1.41 1.52 1bdeA6 GLY 56 H 0.07 0.41 -0.04 -0.55 8.43 8.32 1bdeA6 GLY 56 HA2 0.02 0.01 0.37 -0.51 4.01 3.89 1bdeA6 GLY 56 HA3 0.01 0.14 0.33 -0.51 4.01 3.98 1bdeA6 VAL 57 H -0.02 0.28 -0.54 -0.55 8.24 7.41 1bdeA6 VAL 57 HA -0.05 0.07 0.74 -0.75 4.13 4.13 1bdeA6 VAL 57 HB -0.21 0.19 0.25 -0.04 2.12 2.30 1bdeA6 VAL 57 HG13 -0.15 -0.02 -0.02 -0.04 0.97 0.73 1bdeA6 VAL 57 HG23 -0.12 -0.04 0.06 -0.04 0.95 0.81 1bdeA6 GLU 58 H 0.04 0.72 0.02 -0.55 8.60 8.83 1bdeA6 GLU 58 HA 0.04 0.02 0.48 -0.75 4.29 4.08 1bdeA6 GLU 58 HB2 0.14 0.13 0.24 -0.04 2.09 2.56 1bdeA6 GLU 58 HB3 0.11 -0.05 0.06 -0.04 1.99 2.07 1bdeA6 GLU 58 HG2 0.25 0.00 0.12 -0.04 2.34 2.67 1bdeA6 GLU 58 HG3 0.45 -0.07 -0.00 -0.04 2.34 2.68 1bdeA6 ALA 59 H 0.03 0.47 -0.41 -0.55 8.40 7.94 1bdeA6 ALA 59 HA 0.01 0.01 0.43 -0.75 4.34 4.04 1bdeA6 ALA 59 HB3 0.01 0.04 0.07 -0.04 1.41 1.49 1bdeA6 ILE 60 H -0.01 0.30 -0.24 -0.55 8.25 7.74 1bdeA6 ILE 60 HA -0.02 0.09 0.62 -0.75 4.18 4.11 1bdeA6 ILE 60 HB -0.03 -0.04 0.06 -0.04 1.89 1.84 1bdeA6 ILE 60 HG12 -0.03 0.14 0.23 -0.04 1.49 1.79 1bdeA6 ILE 60 HG13 -0.04 0.18 0.24 -0.04 1.21 1.55 1bdeA6 ILE 60 HG23 -0.02 0.03 0.06 -0.04 0.93 0.96 1bdeA6 ILE 60 HD13 -0.04 -0.02 -0.00 -0.04 0.88 0.77 1bdeA6 ILE 61 H -0.03 0.64 -0.11 -0.55 8.25 8.21 1bdeA6 ILE 61 HA -0.05 0.06 0.51 -0.75 4.18 3.95 1bdeA6 ILE 61 HB -0.03 0.30 0.20 -0.04 1.89 2.32 1bdeA6 ILE 61 HG12 -0.04 -0.03 0.05 -0.04 1.49 1.43 1bdeA6 ILE 61 HG13 -0.05 -0.00 0.02 -0.04 1.21 1.14 1bdeA6 ILE 61 HG23 -0.00 -0.00 -0.10 -0.04 0.93 0.79 1bdeA6 ILE 61 HD13 -0.04 -0.01 -0.02 -0.04 0.88 0.77 1bdeA6 ARG 62 H -0.02 0.45 -0.32 -0.55 8.46 8.01 1bdeA6 ARG 62 HA -0.04 0.01 0.41 -0.75 4.34 3.97 1bdeA6 ARG 62 HB2 -0.01 0.13 0.24 -0.04 1.90 2.22 1bdeA6 ARG 62 HB3 -0.02 -0.04 0.01 -0.04 1.80 1.71 1bdeA6 ARG 62 HG2 0.02 0.10 0.13 -0.04 1.67 1.87 1bdeA6 ARG 62 HG3 0.02 -0.06 -0.00 -0.04 1.67 1.58 1bdeA6 ARG 62 HD2 0.00 -0.02 0.02 -0.04 3.22 3.18 1bdeA6 ARG 62 HD3 0.00 -0.04 0.07 -0.04 3.22 3.21 1bdeA6 ILE 63 H -0.05 0.36 -0.12 -0.55 8.25 7.90 1bdeA6 ILE 63 HA -0.08 0.04 0.55 -0.75 4.18 3.93 1bdeA6 ILE 63 HB -0.04 -0.00 0.02 -0.04 1.89 1.83 1bdeA6 ILE 63 HG12 -0.02 -0.02 0.07 -0.04 1.49 1.47 1bdeA6 ILE 63 HG13 -0.03 0.23 0.20 -0.04 1.21 1.57 1bdeA6 ILE 63 HG23 -0.03 0.00 0.02 -0.04 0.93 0.88 1bdeA6 ILE 63 HD13 -0.03 -0.02 0.07 -0.04 0.88 0.85 1bdeA6 LEU 64 H -0.07 0.40 -0.29 -0.55 8.37 7.86 1bdeA6 LEU 64 HA -0.07 0.05 0.51 -0.75 4.35 4.08 1bdeA6 LEU 64 HB2 -0.05 0.02 0.15 -0.04 1.64 1.72 1bdeA6 LEU 64 HB3 -0.06 0.10 0.22 -0.04 1.64 1.85 1bdeA6 LEU 64 HG -0.06 0.00 -0.15 -0.04 1.64 1.39 1bdeA6 LEU 64 HD13 -0.04 -0.02 0.09 -0.04 0.93 0.93 1bdeA6 LEU 64 HD23 -0.04 -0.01 -0.02 -0.04 0.89 0.78 1bdeA6 GLN 65 H -0.18 0.41 -0.37 -0.55 8.47 7.79 1bdeA6 GLN 65 HA -0.28 0.12 0.73 -0.75 4.36 4.18 1bdeA6 GLN 65 HB2 -0.21 0.26 0.23 -0.04 2.15 2.40 1bdeA6 GLN 65 HB3 -0.42 -0.04 0.03 -0.04 2.02 1.55 1bdeA6 GLN 65 HG2 -0.02 -0.02 0.02 -0.04 2.40 2.34 1bdeA6 GLN 65 HG3 0.02 -0.03 0.02 -0.04 2.39 2.36 1bdeA6 GLN 65 HE21 -0.06 0.21 0.22 -0.04 6.97 7.30 1bdeA6 GLN 65 HE22 -0.05 -0.05 0.00 -0.04 7.69 7.55 1bdeA6 GLN 66 H -0.38 0.66 0.17 -0.55 8.47 8.37 1bdeA6 GLN 66 HA -0.80 0.02 0.39 -0.75 4.36 3.21 1bdeA6 GLN 66 HB2 -0.15 0.07 0.23 -0.04 2.15 2.26 1bdeA6 GLN 66 HB3 -0.09 -0.05 0.06 -0.04 2.02 1.90 1bdeA6 GLN 66 HG2 -0.04 -0.05 0.08 -0.04 2.40 2.34 1bdeA6 GLN 66 HG3 -0.18 0.06 0.21 -0.04 2.39 2.43 1bdeA6 GLN 66 HE21 0.01 -0.02 0.00 -0.04 6.97 6.92 1bdeA6 GLN 66 HE22 0.04 -0.01 0.02 -0.04 7.69 7.69 1bdeA6 LEU 67 H -0.20 0.50 -0.34 -0.55 8.37 7.79 1bdeA6 LEU 67 HA -0.02 0.07 0.71 -0.75 4.35 4.36 1bdeA6 LEU 67 HB2 -0.05 0.18 0.13 -0.04 1.64 1.85 1bdeA6 LEU 67 HB3 -0.01 -0.07 0.07 -0.04 1.64 1.58 1bdeA6 LEU 67 HG -0.07 -0.04 0.15 -0.04 1.64 1.64 1bdeA6 LEU 67 HD13 -0.03 -0.02 -0.01 -0.04 0.93 0.84 1bdeA6 LEU 67 HD23 -0.01 -0.01 -0.03 -0.04 0.89 0.80 1bdeA6 LEU 68 H -0.15 0.29 -0.39 -0.55 8.37 7.57 1bdeA6 LEU 68 HA 0.04 -0.00 0.45 -0.75 4.35 4.08 1bdeA6 LEU 68 HB2 -0.04 0.06 0.24 -0.04 1.64 1.86 1bdeA6 LEU 68 HB3 -0.07 0.13 0.30 -0.04 1.64 1.96 1bdeA6 LEU 68 HG 0.13 -0.02 -0.12 -0.04 1.64 1.59 1bdeA6 LEU 68 HD13 -0.07 -0.03 0.10 -0.04 0.93 0.89 1bdeA6 LEU 68 HD23 0.02 -0.02 0.04 -0.04 0.89 0.89 1bdeA6 PHE 69 H -0.03 0.30 -0.67 -0.55 8.34 7.38 1bdeA6 PHE 69 HA 0.08 0.05 0.47 -0.75 4.62 4.47 1bdeA6 PHE 69 HB2 0.04 0.25 0.16 -0.04 3.15 3.57 1bdeA6 PHE 69 HB3 0.06 -0.06 0.01 -0.04 3.06 3.02 1bdeA6 PHE 69 HD2 0.01 -0.04 -0.05 -0.04 7.28 7.16 1bdeA6 PHE 69 HE2 -0.00 -0.03 -0.04 -0.04 7.38 7.26 1bdeA6 PHE 69 HZ -0.00 -0.03 -0.06 -0.04 7.32 7.19 1bdeA6 ILE 70 H 0.18 0.30 -0.18 -0.55 8.25 8.00 1bdeA6 ILE 70 HA 0.13 -0.00 0.37 -0.75 4.18 3.92 1bdeA6 ILE 70 HB 0.07 0.15 0.15 -0.04 1.89 2.22 1bdeA6 ILE 70 HG12 0.07 0.15 0.39 -0.04 1.49 2.05 1bdeA6 ILE 70 HG13 0.04 -0.05 0.11 -0.04 1.21 1.27 1bdeA6 ILE 70 HG23 0.03 -0.02 0.02 -0.04 0.93 0.92 1bdeA6 ILE 70 HD13 0.11 -0.04 0.06 -0.04 0.88 0.96 1bdeA6 HIS 71 H 0.22 0.40 -0.37 -0.55 8.41 8.11 1bdeA6 HIS 71 HA 0.03 -0.00 0.40 -0.75 4.63 4.31 1bdeA6 HIS 71 HB2 0.05 -0.02 0.12 -0.04 3.26 3.37 1bdeA6 HIS 71 HB3 0.10 0.26 0.14 -0.04 3.20 3.66 1bdeA6 HIS 71 HD2 0.05 -0.01 0.02 -0.04 6.97 6.99 1bdeA6 HIS 71 HE1 0.13 -0.01 -0.05 -0.04 7.75 7.78 1bdeA6 PHE 72 H 0.41 0.50 -0.31 -0.55 8.34 8.38 1bdeA6 PHE 72 HA 0.01 -0.00 0.46 -0.75 4.62 4.34 1bdeA6 PHE 72 HB2 0.18 0.01 0.16 -0.04 3.15 3.46 1bdeA6 PHE 72 HB3 0.09 0.19 0.15 -0.04 3.06 3.44 1bdeA6 PHE 72 HD2 0.05 0.01 -0.04 -0.04 7.28 7.26 1bdeA6 PHE 72 HE2 0.01 -0.00 0.00 -0.04 7.38 7.35 1bdeA6 PHE 72 HZ 0.00 0.00 0.02 -0.04 7.32 7.30 1bdeA6 ARG 73 H 0.11 0.39 -0.33 -0.55 8.46 8.09 1bdeA6 ARG 73 HA -0.10 0.06 0.51 -0.75 4.34 4.06 1bdeA6 ARG 73 HB2 0.03 0.13 0.20 -0.04 1.90 2.22 1bdeA6 ARG 73 HB3 0.01 -0.03 0.05 -0.04 1.80 1.79 1bdeA6 ARG 73 HG2 0.20 -0.05 -0.10 -0.04 1.67 1.68 1bdeA6 ARG 73 HG3 0.18 0.21 -0.00 -0.04 1.67 2.02 1bdeA6 ARG 73 HD2 0.08 -0.01 -0.03 -0.04 3.22 3.22 1bdeA6 ARG 73 HD3 0.14 -0.02 -0.13 -0.04 3.22 3.18 1bdeA6 ILE 74 H -0.08 0.70 0.04 -0.55 8.25 8.36 1bdeA6 ILE 74 HA -0.22 0.03 0.38 -0.75 4.18 3.62 1bdeA6 ILE 74 HB -0.14 0.08 0.26 -0.04 1.89 2.05 1bdeA6 ILE 74 HG12 -0.13 -0.02 0.02 -0.04 1.49 1.32 1bdeA6 ILE 74 HG13 -0.06 0.04 0.01 -0.04 1.21 1.15 1bdeA6 ILE 74 HG23 -0.25 -0.01 -0.06 -0.04 0.93 0.57 1bdeA6 ILE 74 HD13 -0.02 -0.02 -0.09 -0.04 0.88 0.70 1bdeA6 GLY 75 H -0.28 0.71 -0.07 -0.55 8.43 8.24 1bdeA6 GLY 75 HA2 -0.02 0.00 0.42 -0.51 4.01 3.90 1bdeA6 GLY 75 HA3 -0.22 0.04 0.32 -0.51 4.01 3.64 1bdeA6 CYS 76 H -0.40 0.50 -0.11 -0.55 8.50 7.94 1bdeA6 CYS 76 HA -0.20 -0.02 0.41 -0.75 4.58 4.01 1bdeA6 CYS 76 HB2 -0.76 -0.01 0.19 -0.04 2.97 2.35 1bdeA6 CYS 76 HB3 -0.38 0.07 0.21 -0.04 2.97 2.82 1bdeA6 ARG 77 H -0.16 0.57 -0.30 -0.55 8.46 8.02 1bdeA6 ARG 77 HA -0.06 0.03 0.57 -0.75 4.34 4.13 1bdeA6 ARG 77 HB2 -0.08 -0.02 0.11 -0.04 1.90 1.87 1bdeA6 ARG 77 HB3 -0.11 0.04 0.05 -0.04 1.80 1.74 1bdeA6 ARG 77 HG2 -0.04 0.00 -0.07 -0.04 1.67 1.52 1bdeA6 ARG 77 HG3 -0.04 -0.04 0.04 -0.04 1.67 1.60 1bdeA6 ARG 77 HD2 -0.04 -0.03 -0.03 -0.04 3.22 3.08 1bdeA6 ARG 77 HD3 -0.05 -0.02 -0.07 -0.04 3.22 3.04 1bdeA6 HIS 78 H -0.07 0.51 -0.12 -0.55 8.41 8.18 1bdeA6 HIS 78 HA -0.04 -0.04 0.36 -0.75 4.63 4.14 1bdeA6 HIS 78 HB2 -0.08 0.29 0.29 -0.04 3.26 3.72 1bdeA6 HIS 78 HB3 -0.05 -0.22 0.00 -0.04 3.20 2.89 1bdeA6 HIS 78 HD2 -0.03 -0.01 0.09 -0.04 6.97 6.98 1bdeA6 HIS 78 HE1 -0.03 -0.04 -0.02 -0.04 7.75 7.61 1bdeA6 SER 79 H 0.03 0.20 -0.43 -0.55 8.46 7.72 1bdeA6 SER 79 HA -0.00 -0.02 0.27 -0.75 4.49 3.98 1bdeA6 SER 79 HB2 0.02 0.15 -0.11 -0.04 3.95 3.96 1bdeA6 SER 79 HB3 -0.00 -0.09 0.17 -0.04 3.93 3.97 1bdeA6 ARG 80 H -0.02 0.02 -0.25 -0.55 8.46 7.66 1bdeA6 ARG 80 HA -0.09 -0.02 0.24 -0.75 4.34 3.71 1bdeA6 ARG 80 HB2 -0.02 0.16 0.02 -0.04 1.90 2.01 1bdeA6 ARG 80 HB3 -0.04 -0.04 0.09 -0.04 1.80 1.77 1bdeA6 ARG 80 HG2 -0.02 -0.02 -0.04 -0.04 1.67 1.55 1bdeA6 ARG 80 HG3 -0.04 -0.01 -0.01 -0.04 1.67 1.57 1bdeA6 ARG 80 HD2 -0.02 -0.08 -0.16 -0.04 3.22 2.92 1bdeA6 ARG 80 HD3 -0.02 0.11 -0.33 -0.04 3.22 2.94 1bdeA6 ILE 81 H -0.13 0.05 -0.06 -0.55 8.25 7.57 1bdeA6 ILE 81 HA -0.02 0.15 0.69 -0.75 4.18 4.24 1bdeA6 ILE 81 HB -0.02 -0.08 0.08 -0.04 1.89 1.83 1bdeA6 ILE 81 HG12 0.03 0.03 -0.04 -0.04 1.49 1.47 1bdeA6 ILE 81 HG13 0.08 0.24 0.02 -0.04 1.21 1.51 1bdeA6 ILE 81 HG23 0.01 -0.02 -0.04 -0.04 0.93 0.84 1bdeA6 ILE 81 HD13 0.11 -0.03 0.02 -0.04 0.88 0.93 1bdeA6 GLY 82 H -0.02 0.38 0.09 -0.55 8.43 8.33 1bdeA6 GLY 82 HA2 -0.03 0.07 0.22 -0.51 4.01 3.76 1bdeA6 GLY 82 HA3 -0.04 0.09 0.15 -0.51 4.01 3.70