============================================================================= 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 -6.617 0.046 4.497 -99.200 -91.000 TRP 5 1.040 1.367 8.116 2.949 -99.200 -91.000 TRP6 5 1.020 2.746 9.863 2.315 -99.200 -91.000 PHE 20 1.000 16.800 11.771 -8.797 -99.200 -91.000 HIS 22 0.900 17.051 19.727 -12.094 -99.200 -91.000 PHE 23 1.000 22.180 18.987 -9.424 -99.200 -91.000 HIS 29 0.900 25.413 24.916 -20.525 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1bdeA5 TYR 50 H 0.10 0.17 0.09 -0.55 8.29 8.09 1bdeA5 TYR 50 HA 0.04 0.00 0.14 -0.75 4.56 3.99 1bdeA5 TYR 50 HB2 0.03 0.04 0.07 -0.04 3.06 3.16 1bdeA5 TYR 50 HB3 0.04 -0.00 0.05 -0.04 2.98 3.03 1bdeA5 TYR 50 HD2 0.02 -0.03 0.11 -0.04 7.15 7.22 1bdeA5 TYR 50 HE2 0.01 0.01 0.04 -0.04 6.85 6.88 1bdeA5 GLY 51 H 0.12 0.22 0.05 -0.55 8.43 8.28 1bdeA5 GLY 51 HA2 0.28 0.13 0.46 -0.51 4.01 4.37 1bdeA5 GLY 51 HA3 0.33 0.05 0.42 -0.51 4.01 4.29 1bdeA5 ASP 52 H 0.06 0.74 -0.25 -0.55 8.40 8.40 1bdeA5 ASP 52 HA -0.02 0.06 0.30 -0.75 4.63 4.21 1bdeA5 ASP 52 HB2 0.03 -0.03 0.17 -0.04 2.71 2.84 1bdeA5 ASP 52 HB3 -0.02 0.05 0.01 -0.04 2.70 2.70 1bdeA5 THR 53 H -0.00 0.18 -0.07 -0.55 8.28 7.83 1bdeA5 THR 53 HA -0.06 0.08 0.38 -0.75 4.39 4.03 1bdeA5 THR 53 HB -0.24 0.02 0.01 -0.04 4.32 4.07 1bdeA5 THR 53 HG23 -0.17 0.02 0.02 -0.04 1.22 1.05 1bdeA5 TRP 54 H 0.09 0.19 -0.48 -0.55 7.97 7.22 1bdeA5 TRP 54 HA 0.00 0.06 0.45 -0.75 4.62 4.37 1bdeA5 TRP 54 HB2 0.00 0.14 0.24 -0.04 3.23 3.56 1bdeA5 TRP 54 HB3 0.00 0.01 -0.01 -0.04 3.23 3.19 1bdeA5 TRP 54 HD1 0.02 -0.07 0.07 -0.04 7.22 7.20 1bdeA5 TRP 54 HE1 0.01 0.03 0.00 -0.04 10.20 10.20 1bdeA5 TRP 54 HE3 0.00 -0.05 0.06 -0.04 7.59 7.56 1bdeA5 TRP 54 HZ2 0.01 0.02 -0.01 -0.04 7.44 7.42 1bdeA5 TRP 54 HZ3 0.00 0.02 -0.02 -0.04 7.13 7.09 1bdeA5 TRP 54 HH2 0.00 0.03 -0.01 -0.04 7.19 7.17 1bdeA5 ALA 55 H 0.21 0.53 0.01 -0.55 8.40 8.61 1bdeA5 ALA 55 HA 0.11 0.02 0.38 -0.75 4.34 4.10 1bdeA5 ALA 55 HB3 0.05 0.05 0.10 -0.04 1.41 1.57 1bdeA5 GLY 56 H 0.04 0.47 -0.26 -0.55 8.43 8.13 1bdeA5 GLY 56 HA2 0.01 0.04 0.44 -0.51 4.01 3.99 1bdeA5 GLY 56 HA3 -0.01 0.03 0.30 -0.51 4.01 3.83 1bdeA5 VAL 57 H 0.01 0.59 -0.15 -0.55 8.24 8.14 1bdeA5 VAL 57 HA -0.01 0.03 0.66 -0.75 4.13 4.05 1bdeA5 VAL 57 HB -0.06 0.08 0.21 -0.04 2.12 2.30 1bdeA5 VAL 57 HG13 -0.03 -0.01 -0.04 -0.04 0.97 0.84 1bdeA5 VAL 57 HG23 -0.14 0.02 0.04 -0.04 0.95 0.82 1bdeA5 GLU 58 H 0.13 0.78 0.03 -0.55 8.60 9.00 1bdeA5 GLU 58 HA 0.11 0.05 0.47 -0.75 4.29 4.17 1bdeA5 GLU 58 HB2 0.18 0.19 0.12 -0.04 2.09 2.53 1bdeA5 GLU 58 HB3 0.08 0.02 -0.00 -0.04 1.99 2.04 1bdeA5 GLU 58 HG2 0.06 -0.01 -0.00 -0.04 2.34 2.35 1bdeA5 GLU 58 HG3 0.07 -0.01 0.05 -0.04 2.34 2.42 1bdeA5 ALA 59 H 0.05 0.27 -0.48 -0.55 8.40 7.70 1bdeA5 ALA 59 HA 0.01 0.06 0.49 -0.75 4.34 4.15 1bdeA5 ALA 59 HB3 0.01 0.08 0.12 -0.04 1.41 1.59 1bdeA5 ILE 60 H 0.01 0.33 -0.09 -0.55 8.25 7.94 1bdeA5 ILE 60 HA -0.02 0.08 0.59 -0.75 4.18 4.08 1bdeA5 ILE 60 HB -0.02 -0.03 0.05 -0.04 1.89 1.85 1bdeA5 ILE 60 HG12 -0.02 0.14 0.19 -0.04 1.49 1.76 1bdeA5 ILE 60 HG13 -0.01 0.18 0.22 -0.04 1.21 1.56 1bdeA5 ILE 60 HG23 -0.02 0.02 0.06 -0.04 0.93 0.95 1bdeA5 ILE 60 HD13 -0.03 -0.02 -0.01 -0.04 0.88 0.78 1bdeA5 ILE 61 H 0.01 0.53 -0.22 -0.55 8.25 8.02 1bdeA5 ILE 61 HA -0.02 0.03 0.42 -0.75 4.18 3.86 1bdeA5 ILE 61 HB 0.05 0.12 0.26 -0.04 1.89 2.27 1bdeA5 ILE 61 HG12 0.02 0.03 0.06 -0.04 1.49 1.56 1bdeA5 ILE 61 HG13 0.07 -0.06 -0.03 -0.04 1.21 1.16 1bdeA5 ILE 61 HG23 0.04 -0.01 -0.08 -0.04 0.93 0.85 1bdeA5 ILE 61 HD13 0.02 -0.02 0.02 -0.04 0.88 0.86 1bdeA5 ARG 62 H -0.01 0.24 -0.68 -0.55 8.46 7.46 1bdeA5 ARG 62 HA -0.04 0.03 0.42 -0.75 4.34 4.00 1bdeA5 ARG 62 HB2 -0.01 0.22 0.26 -0.04 1.90 2.32 1bdeA5 ARG 62 HB3 -0.02 -0.03 0.03 -0.04 1.80 1.73 1bdeA5 ARG 62 HG2 0.01 0.12 0.10 -0.04 1.67 1.87 1bdeA5 ARG 62 HG3 0.01 -0.03 0.06 -0.04 1.67 1.67 1bdeA5 ARG 62 HD2 0.01 -0.01 0.02 -0.04 3.22 3.20 1bdeA5 ARG 62 HD3 0.00 -0.05 0.08 -0.04 3.22 3.21 1bdeA5 ILE 63 H -0.05 0.38 -0.04 -0.55 8.25 8.00 1bdeA5 ILE 63 HA -0.09 0.04 0.43 -0.75 4.18 3.80 1bdeA5 ILE 63 HB -0.05 -0.00 0.03 -0.04 1.89 1.83 1bdeA5 ILE 63 HG12 -0.03 -0.02 0.08 -0.04 1.49 1.48 1bdeA5 ILE 63 HG13 -0.03 0.19 0.24 -0.04 1.21 1.57 1bdeA5 ILE 63 HG23 -0.03 0.00 0.05 -0.04 0.93 0.91 1bdeA5 ILE 63 HD13 -0.04 -0.04 0.09 -0.04 0.88 0.86 1bdeA5 LEU 64 H -0.08 0.45 -0.36 -0.55 8.37 7.83 1bdeA5 LEU 64 HA -0.09 0.03 0.49 -0.75 4.35 4.02 1bdeA5 LEU 64 HB2 -0.05 0.01 0.09 -0.04 1.64 1.65 1bdeA5 LEU 64 HB3 -0.06 0.12 0.16 -0.04 1.64 1.82 1bdeA5 LEU 64 HG -0.06 0.01 -0.18 -0.04 1.64 1.38 1bdeA5 LEU 64 HD13 -0.05 -0.02 0.06 -0.04 0.93 0.88 1bdeA5 LEU 64 HD23 -0.03 -0.01 -0.03 -0.04 0.89 0.78 1bdeA5 GLN 65 H -0.17 0.49 -0.24 -0.55 8.47 8.00 1bdeA5 GLN 65 HA -0.22 0.07 0.61 -0.75 4.36 4.06 1bdeA5 GLN 65 HB2 -0.17 0.23 0.27 -0.04 2.15 2.43 1bdeA5 GLN 65 HB3 -0.35 -0.04 0.03 -0.04 2.02 1.62 1bdeA5 GLN 65 HG2 0.07 -0.03 0.02 -0.04 2.40 2.42 1bdeA5 GLN 65 HG3 0.04 -0.04 0.04 -0.04 2.39 2.39 1bdeA5 GLN 65 HE21 0.02 -0.05 0.02 -0.04 6.97 6.91 1bdeA5 GLN 65 HE22 0.04 -0.03 -0.00 -0.04 7.69 7.66 1bdeA5 GLN 66 H -0.47 0.74 0.06 -0.55 8.47 8.26 1bdeA5 GLN 66 HA -1.10 0.00 0.35 -0.75 4.36 2.86 1bdeA5 GLN 66 HB2 -0.20 0.06 0.22 -0.04 2.15 2.19 1bdeA5 GLN 66 HB3 -0.12 -0.03 0.00 -0.04 2.02 1.83 1bdeA5 GLN 66 HG2 -0.04 -0.05 0.04 -0.04 2.40 2.31 1bdeA5 GLN 66 HG3 -0.20 0.11 0.12 -0.04 2.39 2.38 1bdeA5 GLN 66 HE21 -0.02 -0.02 -0.10 -0.04 6.97 6.78 1bdeA5 GLN 66 HE22 -0.02 -0.00 -0.07 -0.04 7.69 7.55 1bdeA5 LEU 67 H -0.23 0.53 -0.36 -0.55 8.37 7.76 1bdeA5 LEU 67 HA -0.03 0.08 0.71 -0.75 4.35 4.35 1bdeA5 LEU 67 HB2 -0.03 -0.06 0.09 -0.04 1.64 1.60 1bdeA5 LEU 67 HB3 -0.07 0.04 0.12 -0.04 1.64 1.69 1bdeA5 LEU 67 HG -0.11 0.07 0.21 -0.04 1.64 1.76 1bdeA5 LEU 67 HD13 -0.04 -0.02 -0.20 -0.04 0.93 0.62 1bdeA5 LEU 67 HD23 -0.05 -0.03 -0.10 -0.04 0.89 0.68 1bdeA5 LEU 68 H -0.19 0.41 -0.28 -0.55 8.37 7.76 1bdeA5 LEU 68 HA -0.04 -0.01 0.54 -0.75 4.35 4.10 1bdeA5 LEU 68 HB2 -0.09 0.02 0.21 -0.04 1.64 1.74 1bdeA5 LEU 68 HB3 -0.11 0.10 0.34 -0.04 1.64 1.93 1bdeA5 LEU 68 HG -0.06 -0.01 -0.12 -0.04 1.64 1.41 1bdeA5 LEU 68 HD13 -0.37 -0.03 0.11 -0.04 0.93 0.60 1bdeA5 LEU 68 HD23 -0.05 -0.02 0.01 -0.04 0.89 0.80 1bdeA5 PHE 69 H -0.09 0.41 -0.57 -0.55 8.34 7.54 1bdeA5 PHE 69 HA 0.15 0.00 0.36 -0.75 4.62 4.37 1bdeA5 PHE 69 HB2 0.05 0.32 0.12 -0.04 3.15 3.60 1bdeA5 PHE 69 HB3 0.06 -0.08 0.02 -0.04 3.06 3.02 1bdeA5 PHE 69 HD2 0.01 -0.03 -0.04 -0.04 7.28 7.18 1bdeA5 PHE 69 HE2 -0.01 -0.03 -0.05 -0.04 7.38 7.25 1bdeA5 PHE 69 HZ -0.01 -0.02 -0.07 -0.04 7.32 7.18 1bdeA5 ILE 70 H 0.18 0.36 -0.53 -0.55 8.25 7.70 1bdeA5 ILE 70 HA 0.16 0.02 0.38 -0.75 4.18 3.99 1bdeA5 ILE 70 HB 0.10 0.13 0.13 -0.04 1.89 2.21 1bdeA5 ILE 70 HG12 0.06 0.13 0.27 -0.04 1.49 1.91 1bdeA5 ILE 70 HG13 0.05 -0.05 0.10 -0.04 1.21 1.28 1bdeA5 ILE 70 HG23 0.07 -0.02 -0.02 -0.04 0.93 0.93 1bdeA5 ILE 70 HD13 0.11 -0.03 -0.00 -0.04 0.88 0.92 1bdeA5 HIS 71 H 0.29 0.43 -0.25 -0.55 8.41 8.34 1bdeA5 HIS 71 HA 0.05 0.01 0.44 -0.75 4.63 4.39 1bdeA5 HIS 71 HB2 0.05 -0.03 0.15 -0.04 3.26 3.39 1bdeA5 HIS 71 HB3 0.08 0.07 0.18 -0.04 3.20 3.49 1bdeA5 HIS 71 HD2 0.06 -0.02 0.01 -0.04 6.97 6.98 1bdeA5 HIS 71 HE1 0.35 -0.03 -0.03 -0.04 7.75 8.00 1bdeA5 PHE 72 H 0.44 0.49 -0.60 -0.55 8.34 8.11 1bdeA5 PHE 72 HA -0.22 -0.03 0.74 -0.75 4.62 4.35 1bdeA5 PHE 72 HB2 0.18 0.01 0.11 -0.04 3.15 3.41 1bdeA5 PHE 72 HB3 0.05 0.10 0.05 -0.04 3.06 3.21 1bdeA5 PHE 72 HD2 -0.03 0.02 -0.00 -0.04 7.28 7.22 1bdeA5 PHE 72 HE2 -0.02 0.01 0.01 -0.04 7.38 7.34 1bdeA5 PHE 72 HZ -0.02 0.01 0.02 -0.04 7.32 7.28 1bdeA5 ARG 73 H 0.17 0.40 -0.14 -0.55 8.46 8.34 1bdeA5 ARG 73 HA 0.08 0.13 0.70 -0.75 4.34 4.50 1bdeA5 ARG 73 HB2 0.11 0.04 0.13 -0.04 1.90 2.14 1bdeA5 ARG 73 HB3 0.08 -0.02 0.09 -0.04 1.80 1.90 1bdeA5 ARG 73 HG2 0.15 0.02 -0.19 -0.04 1.67 1.61 1bdeA5 ARG 73 HG3 0.20 0.24 -0.09 -0.04 1.67 1.98 1bdeA5 ARG 73 HD2 0.14 -0.02 -0.12 -0.04 3.22 3.18 1bdeA5 ARG 73 HD3 0.09 -0.01 -0.03 -0.04 3.22 3.23 1bdeA5 ILE 74 H 0.04 0.20 -0.23 -0.55 8.25 7.71 1bdeA5 ILE 74 HA 0.03 0.18 0.76 -0.75 4.18 4.38 1bdeA5 ILE 74 HB 0.05 0.03 0.15 -0.04 1.89 2.07 1bdeA5 ILE 74 HG12 0.04 0.02 -0.03 -0.04 1.49 1.48 1bdeA5 ILE 74 HG13 0.06 0.02 -0.12 -0.04 1.21 1.13 1bdeA5 ILE 74 HG23 0.03 -0.00 -0.10 -0.04 0.93 0.82 1bdeA5 ILE 74 HD13 0.05 -0.02 -0.06 -0.04 0.88 0.80 1bdeA5 GLY 75 H -0.08 0.53 0.14 -0.55 8.43 8.47 1bdeA5 GLY 75 HA2 -0.08 0.06 0.43 -0.51 4.01 3.91 1bdeA5 GLY 75 HA3 -0.19 0.09 0.42 -0.51 4.01 3.82 1bdeA5 CYS 76 H -0.43 0.18 0.06 -0.55 8.50 7.77 1bdeA5 CYS 76 HA -0.24 0.04 0.31 -0.75 4.58 3.93 1bdeA5 CYS 76 HB2 -1.11 -0.07 0.17 -0.04 2.97 1.92 1bdeA5 CYS 76 HB3 -0.41 0.33 0.11 -0.04 2.97 2.95 1bdeA5 ARG 77 H -0.09 0.02 -0.92 -0.55 8.46 6.91 1bdeA5 ARG 77 HA -0.03 0.02 0.41 -0.75 4.34 3.99 1bdeA5 ARG 77 HB2 -0.00 -0.06 -0.07 -0.04 1.90 1.72 1bdeA5 ARG 77 HB3 -0.00 0.16 -0.13 -0.04 1.80 1.79 1bdeA5 ARG 77 HG2 -0.01 -0.01 -0.08 -0.04 1.67 1.52 1bdeA5 ARG 77 HG3 -0.01 -0.08 0.04 -0.04 1.67 1.58 1bdeA5 ARG 77 HD2 0.01 0.12 0.07 -0.04 3.22 3.38 1bdeA5 ARG 77 HD3 0.01 -0.09 0.01 -0.04 3.22 3.11 1bdeA5 HIS 78 H 0.04 0.40 -0.30 -0.55 8.41 8.01 1bdeA5 HIS 78 HA -0.03 -0.07 0.37 -0.75 4.63 4.14 1bdeA5 HIS 78 HB2 -0.05 0.00 0.19 -0.04 3.26 3.37 1bdeA5 HIS 78 HB3 -0.06 0.14 0.14 -0.04 3.20 3.37 1bdeA5 HIS 78 HD2 -0.02 -0.04 0.04 -0.04 6.97 6.90 1bdeA5 HIS 78 HE1 -0.02 -0.06 -0.03 -0.04 7.75 7.60 1bdeA5 SER 79 H 0.05 0.18 -0.60 -0.55 8.46 7.55 1bdeA5 SER 79 HA -0.03 -0.04 0.27 -0.75 4.49 3.93 1bdeA5 SER 79 HB2 -0.14 0.19 0.48 -0.04 3.95 4.43 1bdeA5 SER 79 HB3 -0.11 -0.06 0.07 -0.04 3.93 3.79 1bdeA5 ARG 80 H -0.01 0.13 -0.02 -0.55 8.46 8.00 1bdeA5 ARG 80 HA 0.01 0.05 0.36 -0.75 4.34 4.00 1bdeA5 ARG 80 HB2 0.00 0.20 -0.03 -0.04 1.90 2.04 1bdeA5 ARG 80 HB3 -0.04 -0.00 0.07 -0.04 1.80 1.79 1bdeA5 ARG 80 HG2 -0.02 -0.05 -0.02 -0.04 1.67 1.54 1bdeA5 ARG 80 HG3 -0.01 0.01 0.05 -0.04 1.67 1.68 1bdeA5 ARG 80 HD2 -0.03 -0.03 -0.01 -0.04 3.22 3.11 1bdeA5 ARG 80 HD3 -0.05 0.03 -0.01 -0.04 3.22 3.15 1bdeA5 ILE 81 H -0.01 0.21 0.15 -0.55 8.25 8.05 1bdeA5 ILE 81 HA -0.01 0.20 0.89 -0.75 4.18 4.51 1bdeA5 ILE 81 HB -0.01 0.00 0.04 -0.04 1.89 1.88 1bdeA5 ILE 81 HG12 -0.01 -0.08 0.10 -0.04 1.49 1.46 1bdeA5 ILE 81 HG13 -0.01 0.01 -0.03 -0.04 1.21 1.14 1bdeA5 ILE 81 HG23 -0.01 -0.00 -0.09 -0.04 0.93 0.79 1bdeA5 ILE 81 HD13 -0.01 0.02 -0.01 -0.04 0.88 0.84 1bdeA5 GLY 82 H -0.00 0.17 0.06 -0.55 8.43 8.11 1bdeA5 GLY 82 HA2 -0.00 0.04 0.20 -0.51 4.01 3.74 1bdeA5 GLY 82 HA3 -0.00 0.13 0.30 -0.51 4.01 3.93