============================================================================= 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 -0.831 -5.307 4.432 -99.200 -91.000 TRP 5 1.040 2.888 5.735 3.330 -99.200 -91.000 TRP6 5 1.020 4.242 7.569 2.875 -99.200 -91.000 PHE 20 1.000 16.311 12.588 -7.812 -99.200 -91.000 HIS 22 0.900 16.905 20.820 -14.123 -99.200 -91.000 PHE 23 1.000 22.241 19.554 -9.497 -99.200 -91.000 HIS 29 0.900 24.257 23.500 -21.967 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1bdeA9 TYR 50 H 0.05 0.15 0.10 -0.55 8.29 8.04 1bdeA9 TYR 50 HA 0.02 -0.02 0.12 -0.75 4.56 3.93 1bdeA9 TYR 50 HB2 0.01 0.01 0.05 -0.04 3.06 3.09 1bdeA9 TYR 50 HB3 0.01 -0.02 0.03 -0.04 2.98 2.96 1bdeA9 TYR 50 HD2 0.02 -0.02 0.08 -0.04 7.15 7.19 1bdeA9 TYR 50 HE2 0.02 0.00 0.02 -0.04 6.85 6.84 1bdeA9 GLY 51 H 0.09 0.26 0.13 -0.55 8.43 8.37 1bdeA9 GLY 51 HA2 0.16 0.10 0.88 -0.51 4.01 4.64 1bdeA9 GLY 51 HA3 0.10 0.03 0.30 -0.51 4.01 3.93 1bdeA9 ASP 52 H 0.14 -0.00 0.04 -0.55 8.40 8.03 1bdeA9 ASP 52 HA 0.04 0.30 0.81 -0.75 4.63 5.03 1bdeA9 ASP 52 HB2 0.03 0.11 -0.14 -0.04 2.71 2.66 1bdeA9 ASP 52 HB3 0.05 -0.13 0.19 -0.04 2.70 2.77 1bdeA9 THR 53 H 0.03 0.22 0.16 -0.55 8.28 8.15 1bdeA9 THR 53 HA 0.01 0.16 0.42 -0.75 4.39 4.23 1bdeA9 THR 53 HB -0.11 0.09 0.01 -0.04 4.32 4.27 1bdeA9 THR 53 HG23 -0.04 0.04 0.07 -0.04 1.22 1.25 1bdeA9 TRP 54 H 0.14 0.08 -0.03 -0.55 7.97 7.61 1bdeA9 TRP 54 HA 0.01 0.14 0.38 -0.75 4.62 4.39 1bdeA9 TRP 54 HB2 0.02 -0.06 0.16 -0.04 3.23 3.31 1bdeA9 TRP 54 HB3 0.02 0.08 0.02 -0.04 3.23 3.31 1bdeA9 TRP 54 HD1 0.02 0.01 0.05 -0.04 7.22 7.26 1bdeA9 TRP 54 HE1 0.01 0.05 0.02 -0.04 10.20 10.24 1bdeA9 TRP 54 HE3 0.01 -0.09 0.10 -0.04 7.59 7.57 1bdeA9 TRP 54 HZ2 0.01 0.04 0.01 -0.04 7.44 7.45 1bdeA9 TRP 54 HZ3 0.01 0.01 0.01 -0.04 7.13 7.11 1bdeA9 TRP 54 HH2 0.01 0.04 0.00 -0.04 7.19 7.19 1bdeA9 ALA 55 H 0.27 -0.01 -0.17 -0.55 8.40 7.94 1bdeA9 ALA 55 HA 0.11 0.08 0.42 -0.75 4.34 4.20 1bdeA9 ALA 55 HB3 0.08 0.05 -0.02 -0.04 1.41 1.48 1bdeA9 GLY 56 H 0.11 0.37 -0.35 -0.55 8.43 8.01 1bdeA9 GLY 56 HA2 0.04 0.02 0.34 -0.51 4.01 3.90 1bdeA9 GLY 56 HA3 0.05 0.07 0.33 -0.51 4.01 3.95 1bdeA9 VAL 57 H 0.11 0.57 -0.33 -0.55 8.24 8.05 1bdeA9 VAL 57 HA 0.04 0.10 0.81 -0.75 4.13 4.33 1bdeA9 VAL 57 HB 0.11 0.07 0.15 -0.04 2.12 2.41 1bdeA9 VAL 57 HG13 0.04 -0.01 -0.05 -0.04 0.97 0.91 1bdeA9 VAL 57 HG23 -0.01 0.03 -0.01 -0.04 0.95 0.92 1bdeA9 GLU 58 H 0.19 0.71 0.17 -0.55 8.60 9.12 1bdeA9 GLU 58 HA 0.10 0.02 0.45 -0.75 4.29 4.12 1bdeA9 GLU 58 HB2 0.11 0.01 0.20 -0.04 2.09 2.37 1bdeA9 GLU 58 HB3 0.03 -0.01 0.06 -0.04 1.99 2.02 1bdeA9 GLU 58 HG2 0.12 -0.01 0.06 -0.04 2.34 2.46 1bdeA9 GLU 58 HG3 0.43 0.08 0.11 -0.04 2.34 2.92 1bdeA9 ALA 59 H 0.07 0.52 -0.46 -0.55 8.40 7.98 1bdeA9 ALA 59 HA 0.02 0.03 0.52 -0.75 4.34 4.16 1bdeA9 ALA 59 HB3 0.03 0.02 0.04 -0.04 1.41 1.46 1bdeA9 ILE 60 H 0.03 0.25 -0.24 -0.55 8.25 7.74 1bdeA9 ILE 60 HA 0.00 0.12 0.71 -0.75 4.18 4.26 1bdeA9 ILE 60 HB 0.00 -0.04 0.09 -0.04 1.89 1.90 1bdeA9 ILE 60 HG12 0.02 0.21 0.27 -0.04 1.49 1.95 1bdeA9 ILE 60 HG13 0.02 0.11 0.23 -0.04 1.21 1.53 1bdeA9 ILE 60 HG23 0.01 0.03 0.06 -0.04 0.93 0.99 1bdeA9 ILE 60 HD13 0.00 -0.02 -0.02 -0.04 0.88 0.80 1bdeA9 ILE 61 H 0.02 0.69 -0.00 -0.55 8.25 8.42 1bdeA9 ILE 61 HA -0.01 0.13 0.70 -0.75 4.18 4.24 1bdeA9 ILE 61 HB 0.04 0.25 0.11 -0.04 1.89 2.25 1bdeA9 ILE 61 HG12 0.00 -0.02 0.05 -0.04 1.49 1.49 1bdeA9 ILE 61 HG13 0.01 -0.00 -0.02 -0.04 1.21 1.16 1bdeA9 ILE 61 HG23 0.04 -0.01 -0.11 -0.04 0.93 0.82 1bdeA9 ILE 61 HD13 0.04 -0.01 -0.02 -0.04 0.88 0.84 1bdeA9 ARG 62 H 0.00 0.39 -0.25 -0.55 8.46 8.05 1bdeA9 ARG 62 HA -0.03 0.02 0.43 -0.75 4.34 4.00 1bdeA9 ARG 62 HB2 0.00 0.07 0.21 -0.04 1.90 2.14 1bdeA9 ARG 62 HB3 -0.01 0.04 0.26 -0.04 1.80 2.05 1bdeA9 ARG 62 HG2 -0.02 -0.01 -0.18 -0.04 1.67 1.42 1bdeA9 ARG 62 HG3 -0.02 -0.06 -0.07 -0.04 1.67 1.49 1bdeA9 ARG 62 HD2 0.00 0.02 0.02 -0.04 3.22 3.22 1bdeA9 ARG 62 HD3 0.00 -0.01 -0.02 -0.04 3.22 3.16 1bdeA9 ILE 63 H -0.03 0.33 -0.14 -0.55 8.25 7.86 1bdeA9 ILE 63 HA -0.08 0.03 0.38 -0.75 4.18 3.76 1bdeA9 ILE 63 HB -0.04 0.00 0.03 -0.04 1.89 1.85 1bdeA9 ILE 63 HG12 -0.02 -0.01 0.07 -0.04 1.49 1.50 1bdeA9 ILE 63 HG13 -0.02 0.23 0.13 -0.04 1.21 1.51 1bdeA9 ILE 63 HG23 -0.02 0.00 0.06 -0.04 0.93 0.94 1bdeA9 ILE 63 HD13 -0.03 -0.07 -0.00 -0.04 0.88 0.74 1bdeA9 LEU 64 H -0.07 0.23 -0.63 -0.55 8.37 7.35 1bdeA9 LEU 64 HA -0.08 0.04 0.49 -0.75 4.35 4.04 1bdeA9 LEU 64 HB2 -0.04 0.11 0.14 -0.04 1.64 1.80 1bdeA9 LEU 64 HB3 -0.05 0.09 0.18 -0.04 1.64 1.82 1bdeA9 LEU 64 HG -0.06 -0.00 -0.13 -0.04 1.64 1.41 1bdeA9 LEU 64 HD13 -0.04 -0.02 0.06 -0.04 0.93 0.90 1bdeA9 LEU 64 HD23 -0.02 -0.01 0.01 -0.04 0.89 0.83 1bdeA9 GLN 65 H -0.18 0.52 -0.20 -0.55 8.47 8.06 1bdeA9 GLN 65 HA -0.29 0.08 0.63 -0.75 4.36 4.02 1bdeA9 GLN 65 HB2 -0.21 0.18 0.27 -0.04 2.15 2.36 1bdeA9 GLN 65 HB3 -0.46 -0.05 0.04 -0.04 2.02 1.52 1bdeA9 GLN 65 HG2 0.03 -0.04 0.01 -0.04 2.40 2.36 1bdeA9 GLN 65 HG3 0.02 -0.03 0.04 -0.04 2.39 2.38 1bdeA9 GLN 65 HE21 -0.00 -0.05 0.02 -0.04 6.97 6.89 1bdeA9 GLN 65 HE22 0.02 -0.04 -0.02 -0.04 7.69 7.60 1bdeA9 GLN 66 H -0.44 0.77 0.07 -0.55 8.47 8.32 1bdeA9 GLN 66 HA -0.74 0.01 0.35 -0.75 4.36 3.23 1bdeA9 GLN 66 HB2 -0.16 0.07 0.22 -0.04 2.15 2.24 1bdeA9 GLN 66 HB3 -0.07 -0.02 0.01 -0.04 2.02 1.89 1bdeA9 GLN 66 HG2 0.00 -0.03 0.03 -0.04 2.40 2.36 1bdeA9 GLN 66 HG3 -0.14 0.17 0.02 -0.04 2.39 2.40 1bdeA9 GLN 66 HE21 -0.05 0.05 0.03 -0.04 6.97 6.96 1bdeA9 GLN 66 HE22 -0.02 -0.01 -0.01 -0.04 7.69 7.61 1bdeA9 LEU 67 H -0.19 0.66 -0.19 -0.55 8.37 8.10 1bdeA9 LEU 67 HA -0.01 0.04 0.63 -0.75 4.35 4.25 1bdeA9 LEU 67 HB2 -0.01 -0.05 0.09 -0.04 1.64 1.63 1bdeA9 LEU 67 HB3 -0.04 0.04 0.14 -0.04 1.64 1.73 1bdeA9 LEU 67 HG -0.09 0.04 0.19 -0.04 1.64 1.74 1bdeA9 LEU 67 HD13 -0.02 -0.01 -0.21 -0.04 0.93 0.65 1bdeA9 LEU 67 HD23 -0.04 -0.02 -0.09 -0.04 0.89 0.71 1bdeA9 LEU 68 H -0.18 0.37 -0.41 -0.55 8.37 7.61 1bdeA9 LEU 68 HA 0.03 0.00 0.50 -0.75 4.35 4.13 1bdeA9 LEU 68 HB2 -0.06 0.04 0.21 -0.04 1.64 1.79 1bdeA9 LEU 68 HB3 -0.11 0.11 0.31 -0.04 1.64 1.90 1bdeA9 LEU 68 HG 0.09 -0.01 -0.08 -0.04 1.64 1.59 1bdeA9 LEU 68 HD13 -0.09 -0.02 0.10 -0.04 0.93 0.87 1bdeA9 LEU 68 HD23 -0.00 -0.02 0.02 -0.04 0.89 0.85 1bdeA9 PHE 69 H -0.10 0.36 -0.58 -0.55 8.34 7.46 1bdeA9 PHE 69 HA 0.09 0.02 0.47 -0.75 4.62 4.44 1bdeA9 PHE 69 HB2 0.05 0.27 0.23 -0.04 3.15 3.66 1bdeA9 PHE 69 HB3 0.06 -0.09 0.02 -0.04 3.06 3.01 1bdeA9 PHE 69 HD2 0.01 -0.04 -0.03 -0.04 7.28 7.18 1bdeA9 PHE 69 HE2 -0.01 -0.03 -0.05 -0.04 7.38 7.25 1bdeA9 PHE 69 HZ -0.01 -0.03 -0.06 -0.04 7.32 7.18 1bdeA9 ILE 70 H 0.18 0.41 -0.07 -0.55 8.25 8.22 1bdeA9 ILE 70 HA 0.14 -0.02 0.35 -0.75 4.18 3.90 1bdeA9 ILE 70 HB 0.08 0.21 0.26 -0.04 1.89 2.40 1bdeA9 ILE 70 HG12 0.05 -0.01 0.06 -0.04 1.49 1.55 1bdeA9 ILE 70 HG13 0.07 -0.04 0.07 -0.04 1.21 1.27 1bdeA9 ILE 70 HG23 0.06 -0.02 -0.09 -0.04 0.93 0.84 1bdeA9 ILE 70 HD13 0.10 0.02 0.05 -0.04 0.88 1.02 1bdeA9 HIS 71 H 0.22 0.39 -0.43 -0.55 8.41 8.04 1bdeA9 HIS 71 HA 0.05 -0.00 0.39 -0.75 4.63 4.31 1bdeA9 HIS 71 HB2 0.05 -0.02 0.12 -0.04 3.26 3.37 1bdeA9 HIS 71 HB3 0.10 0.28 0.16 -0.04 3.20 3.70 1bdeA9 HIS 71 HD2 0.03 -0.01 0.01 -0.04 6.97 6.95 1bdeA9 HIS 71 HE1 0.12 -0.01 -0.05 -0.04 7.75 7.77 1bdeA9 PHE 72 H 0.44 0.50 -0.16 -0.55 8.34 8.57 1bdeA9 PHE 72 HA -0.02 -0.01 0.44 -0.75 4.62 4.28 1bdeA9 PHE 72 HB2 0.21 0.01 0.17 -0.04 3.15 3.50 1bdeA9 PHE 72 HB3 0.11 0.18 0.16 -0.04 3.06 3.48 1bdeA9 PHE 72 HD2 0.06 0.01 -0.06 -0.04 7.28 7.26 1bdeA9 PHE 72 HE2 0.01 -0.00 0.00 -0.04 7.38 7.35 1bdeA9 PHE 72 HZ 0.01 -0.00 0.01 -0.04 7.32 7.29 1bdeA9 ARG 73 H 0.16 0.40 -0.37 -0.55 8.46 8.10 1bdeA9 ARG 73 HA -0.04 0.03 0.50 -0.75 4.34 4.08 1bdeA9 ARG 73 HB2 0.08 0.17 0.20 -0.04 1.90 2.32 1bdeA9 ARG 73 HB3 0.06 -0.04 0.05 -0.04 1.80 1.83 1bdeA9 ARG 73 HG2 0.26 -0.05 -0.11 -0.04 1.67 1.73 1bdeA9 ARG 73 HG3 0.25 0.30 -0.05 -0.04 1.67 2.12 1bdeA9 ARG 73 HD2 0.15 -0.03 -0.14 -0.04 3.22 3.16 1bdeA9 ARG 73 HD3 0.10 -0.01 -0.03 -0.04 3.22 3.24 1bdeA9 ILE 74 H -0.01 0.68 0.02 -0.55 8.25 8.39 1bdeA9 ILE 74 HA -0.02 0.01 0.34 -0.75 4.18 3.75 1bdeA9 ILE 74 HB -0.07 0.10 0.27 -0.04 1.89 2.15 1bdeA9 ILE 74 HG12 0.00 -0.02 0.01 -0.04 1.49 1.44 1bdeA9 ILE 74 HG13 0.02 0.04 0.01 -0.04 1.21 1.23 1bdeA9 ILE 74 HG23 -0.09 -0.01 -0.09 -0.04 0.93 0.70 1bdeA9 ILE 74 HD13 0.02 -0.02 -0.08 -0.04 0.88 0.75 1bdeA9 GLY 75 H -0.26 0.73 -0.06 -0.55 8.43 8.30 1bdeA9 GLY 75 HA2 -0.12 0.03 0.35 -0.51 4.01 3.76 1bdeA9 GLY 75 HA3 -0.24 0.04 0.30 -0.51 4.01 3.60 1bdeA9 CYS 76 H -0.33 0.45 -0.09 -0.55 8.50 7.99 1bdeA9 CYS 76 HA -0.15 -0.04 0.43 -0.75 4.58 4.07 1bdeA9 CYS 76 HB2 -0.47 0.02 0.19 -0.04 2.97 2.66 1bdeA9 CYS 76 HB3 -0.25 0.08 0.22 -0.04 2.97 2.97 1bdeA9 ARG 77 H -0.10 0.62 -0.12 -0.55 8.46 8.30 1bdeA9 ARG 77 HA -0.04 -0.03 0.38 -0.75 4.34 3.89 1bdeA9 ARG 77 HB2 -0.03 0.02 0.14 -0.04 1.90 1.98 1bdeA9 ARG 77 HB3 -0.02 0.07 0.08 -0.04 1.80 1.89 1bdeA9 ARG 77 HG2 -0.01 0.00 -0.03 -0.04 1.67 1.59 1bdeA9 ARG 77 HG3 -0.02 -0.06 0.06 -0.04 1.67 1.62 1bdeA9 ARG 77 HD2 -0.00 -0.02 -0.05 -0.04 3.22 3.12 1bdeA9 ARG 77 HD3 0.00 -0.02 -0.07 -0.04 3.22 3.10 1bdeA9 HIS 78 H 0.02 0.36 -0.52 -0.55 8.41 7.73 1bdeA9 HIS 78 HA -0.04 -0.03 0.48 -0.75 4.63 4.28 1bdeA9 HIS 78 HB2 -0.06 0.02 0.08 -0.04 3.26 3.26 1bdeA9 HIS 78 HB3 -0.07 0.11 0.10 -0.04 3.20 3.29 1bdeA9 HIS 78 HD2 -0.03 -0.03 0.04 -0.04 6.97 6.90 1bdeA9 HIS 78 HE1 -0.02 -0.04 -0.03 -0.04 7.75 7.62 1bdeA9 SER 79 H -0.03 0.37 -0.36 -0.55 8.46 7.90 1bdeA9 SER 79 HA -0.05 0.01 0.34 -0.75 4.49 4.02 1bdeA9 SER 79 HB2 -0.11 0.04 -0.20 -0.04 3.95 3.63 1bdeA9 SER 79 HB3 -0.16 0.08 0.51 -0.04 3.93 4.32 1bdeA9 ARG 80 H -0.02 0.18 0.04 -0.55 8.46 8.11 1bdeA9 ARG 80 HA 0.04 0.21 0.85 -0.75 4.34 4.69 1bdeA9 ARG 80 HB2 -0.01 -0.03 0.12 -0.04 1.90 1.93 1bdeA9 ARG 80 HB3 0.02 -0.04 0.09 -0.04 1.80 1.83 1bdeA9 ARG 80 HG2 0.19 0.05 -0.13 -0.04 1.67 1.73 1bdeA9 ARG 80 HG3 0.19 0.07 -0.31 -0.04 1.67 1.58 1bdeA9 ARG 80 HD2 -0.05 -0.08 0.00 -0.04 3.22 3.06 1bdeA9 ARG 80 HD3 -0.01 -0.04 -0.02 -0.04 3.22 3.11 1bdeA9 ILE 81 H -0.01 0.37 -0.07 -0.55 8.25 7.99 1bdeA9 ILE 81 HA -0.00 0.15 0.71 -0.75 4.18 4.29 1bdeA9 ILE 81 HB -0.01 -0.09 0.05 -0.04 1.89 1.80 1bdeA9 ILE 81 HG12 -0.02 -0.01 -0.17 -0.04 1.49 1.25 1bdeA9 ILE 81 HG13 -0.02 0.02 -0.21 -0.04 1.21 0.96 1bdeA9 ILE 81 HG23 -0.02 -0.00 -0.21 -0.04 0.93 0.66 1bdeA9 ILE 81 HD13 -0.02 0.00 -0.07 -0.04 0.88 0.76 1bdeA9 GLY 82 H -0.00 0.13 0.04 -0.55 8.43 8.05 1bdeA9 GLY 82 HA2 -0.00 0.13 0.27 -0.51 4.01 3.89 1bdeA9 GLY 82 HA3 0.00 0.10 0.18 -0.51 4.01 3.78