============================================================================= 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 4.874 -6.077 -3.260 -99.200 -91.000 TRP 5 1.040 3.945 3.758 1.039 -99.200 -91.000 TRP6 5 1.020 5.344 5.606 0.891 -99.200 -91.000 PHE 20 1.000 16.360 13.016 -7.750 -99.200 -91.000 HIS 22 0.900 17.349 21.137 -13.312 -99.200 -91.000 PHE 23 1.000 22.854 19.235 -9.555 -99.200 -91.000 HIS 29 0.900 23.345 19.382 -23.128 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1bdeA3 TYR 50 H -0.28 0.14 0.03 -0.55 8.29 7.63 1bdeA3 TYR 50 HA 0.01 -0.03 0.20 -0.75 4.56 3.99 1bdeA3 TYR 50 HB2 0.04 -0.02 0.14 -0.04 3.06 3.19 1bdeA3 TYR 50 HB3 0.03 -0.00 0.08 -0.04 2.98 3.04 1bdeA3 TYR 50 HD2 0.02 -0.01 0.03 -0.04 7.15 7.16 1bdeA3 TYR 50 HE2 0.01 0.01 0.01 -0.04 6.85 6.84 1bdeA3 GLY 51 H 0.04 0.29 0.20 -0.55 8.43 8.42 1bdeA3 GLY 51 HA2 0.11 0.14 0.53 -0.51 4.01 4.28 1bdeA3 GLY 51 HA3 0.16 -0.05 0.33 -0.51 4.01 3.95 1bdeA3 ASP 52 H 0.09 0.12 0.10 -0.55 8.40 8.16 1bdeA3 ASP 52 HA 0.02 0.26 0.68 -0.75 4.63 4.84 1bdeA3 ASP 52 HB2 0.03 0.08 0.20 -0.04 2.71 2.97 1bdeA3 ASP 52 HB3 0.04 0.10 0.11 -0.04 2.70 2.91 1bdeA3 THR 53 H 0.04 0.20 0.14 -0.55 8.28 8.11 1bdeA3 THR 53 HA 0.02 0.10 0.32 -0.75 4.39 4.06 1bdeA3 THR 53 HB 0.09 -0.00 0.06 -0.04 4.32 4.42 1bdeA3 THR 53 HG23 0.05 0.03 0.01 -0.04 1.22 1.27 1bdeA3 TRP 54 H 0.22 0.01 -0.38 -0.55 7.97 7.28 1bdeA3 TRP 54 HA -0.01 0.13 0.45 -0.75 4.62 4.44 1bdeA3 TRP 54 HB2 -0.00 0.08 0.07 -0.04 3.23 3.33 1bdeA3 TRP 54 HB3 -0.00 -0.08 0.10 -0.04 3.23 3.20 1bdeA3 TRP 54 HD1 -0.00 -0.02 -0.04 -0.04 7.22 7.12 1bdeA3 TRP 54 HE1 -0.02 0.04 -0.06 -0.04 10.20 10.13 1bdeA3 TRP 54 HE3 -0.01 0.00 0.03 -0.04 7.59 7.57 1bdeA3 TRP 54 HZ2 -0.01 0.04 -0.04 -0.04 7.44 7.39 1bdeA3 TRP 54 HZ3 -0.01 0.03 -0.02 -0.04 7.13 7.09 1bdeA3 TRP 54 HH2 -0.01 0.04 -0.02 -0.04 7.19 7.17 1bdeA3 ALA 55 H -0.09 0.07 -0.08 -0.55 8.40 7.75 1bdeA3 ALA 55 HA -1.09 0.04 0.35 -0.75 4.34 2.89 1bdeA3 ALA 55 HB3 -0.19 0.10 0.06 -0.04 1.41 1.34 1bdeA3 GLY 56 H -0.16 0.66 -0.32 -0.55 8.43 8.06 1bdeA3 GLY 56 HA2 -0.13 0.03 0.29 -0.51 4.01 3.69 1bdeA3 GLY 56 HA3 -0.09 0.02 0.11 -0.51 4.01 3.54 1bdeA3 VAL 57 H -0.19 0.48 -0.42 -0.55 8.24 7.56 1bdeA3 VAL 57 HA -0.11 0.03 0.70 -0.75 4.13 4.00 1bdeA3 VAL 57 HB -0.04 0.15 0.27 -0.04 2.12 2.46 1bdeA3 VAL 57 HG13 0.00 -0.02 -0.06 -0.04 0.97 0.85 1bdeA3 VAL 57 HG23 -0.00 -0.01 0.05 -0.04 0.95 0.95 1bdeA3 GLU 58 H -0.66 0.71 0.09 -0.55 8.60 8.20 1bdeA3 GLU 58 HA -0.29 0.02 0.45 -0.75 4.29 3.71 1bdeA3 GLU 58 HB2 -1.68 -0.01 0.09 -0.04 2.09 0.45 1bdeA3 GLU 58 HB3 -0.89 0.07 0.15 -0.04 1.99 1.29 1bdeA3 GLU 58 HG2 -0.19 -0.04 0.09 -0.04 2.34 2.16 1bdeA3 GLU 58 HG3 -0.19 -0.00 0.01 -0.04 2.34 2.12 1bdeA3 ALA 59 H -0.32 0.56 -0.44 -0.55 8.40 7.66 1bdeA3 ALA 59 HA -0.16 0.02 0.46 -0.75 4.34 3.91 1bdeA3 ALA 59 HB3 -0.16 0.05 0.06 -0.04 1.41 1.32 1bdeA3 ILE 60 H -0.14 0.31 -0.17 -0.55 8.25 7.69 1bdeA3 ILE 60 HA -0.08 0.11 0.69 -0.75 4.18 4.14 1bdeA3 ILE 60 HB -0.06 -0.04 0.08 -0.04 1.89 1.83 1bdeA3 ILE 60 HG12 -0.08 0.10 0.17 -0.04 1.49 1.64 1bdeA3 ILE 60 HG13 -0.08 0.16 0.23 -0.04 1.21 1.48 1bdeA3 ILE 60 HG23 -0.06 0.03 0.04 -0.04 0.93 0.90 1bdeA3 ILE 60 HD13 -0.04 -0.02 -0.02 -0.04 0.88 0.76 1bdeA3 ILE 61 H -0.11 0.67 -0.05 -0.55 8.25 8.21 1bdeA3 ILE 61 HA -0.07 0.10 0.67 -0.75 4.18 4.13 1bdeA3 ILE 61 HB -0.07 0.29 0.14 -0.04 1.89 2.21 1bdeA3 ILE 61 HG12 -0.03 -0.02 0.05 -0.04 1.49 1.45 1bdeA3 ILE 61 HG13 -0.03 -0.01 -0.01 -0.04 1.21 1.12 1bdeA3 ILE 61 HG23 -0.03 -0.00 -0.09 -0.04 0.93 0.77 1bdeA3 ILE 61 HD13 0.02 -0.01 -0.02 -0.04 0.88 0.83 1bdeA3 ARG 62 H -0.12 0.50 -0.18 -0.55 8.46 8.11 1bdeA3 ARG 62 HA -0.09 0.01 0.42 -0.75 4.34 3.93 1bdeA3 ARG 62 HB2 -0.10 0.09 0.19 -0.04 1.90 2.03 1bdeA3 ARG 62 HB3 -0.11 0.03 0.23 -0.04 1.80 1.91 1bdeA3 ARG 62 HG2 -0.07 -0.00 -0.12 -0.04 1.67 1.43 1bdeA3 ARG 62 HG3 -0.06 -0.06 -0.00 -0.04 1.67 1.50 1bdeA3 ARG 62 HD2 -0.04 -0.01 -0.01 -0.04 3.22 3.12 1bdeA3 ARG 62 HD3 -0.05 -0.01 0.01 -0.04 3.22 3.13 1bdeA3 ILE 63 H -0.10 0.34 -0.18 -0.55 8.25 7.75 1bdeA3 ILE 63 HA -0.12 0.04 0.49 -0.75 4.18 3.84 1bdeA3 ILE 63 HB -0.07 -0.00 0.03 -0.04 1.89 1.80 1bdeA3 ILE 63 HG12 -0.07 -0.02 0.07 -0.04 1.49 1.44 1bdeA3 ILE 63 HG13 -0.08 0.27 0.17 -0.04 1.21 1.52 1bdeA3 ILE 63 HG23 -0.07 0.00 0.03 -0.04 0.93 0.86 1bdeA3 ILE 63 HD13 -0.07 -0.06 0.02 -0.04 0.88 0.73 1bdeA3 LEU 64 H -0.11 0.28 -0.46 -0.55 8.37 7.54 1bdeA3 LEU 64 HA -0.10 0.04 0.48 -0.75 4.35 4.03 1bdeA3 LEU 64 HB2 -0.07 0.10 0.17 -0.04 1.64 1.79 1bdeA3 LEU 64 HB3 -0.08 0.07 0.22 -0.04 1.64 1.81 1bdeA3 LEU 64 HG -0.07 -0.01 -0.11 -0.04 1.64 1.42 1bdeA3 LEU 64 HD13 -0.05 -0.02 0.08 -0.04 0.93 0.90 1bdeA3 LEU 64 HD23 -0.04 -0.01 0.01 -0.04 0.89 0.81 1bdeA3 GLN 65 H -0.21 0.43 -0.36 -0.55 8.47 7.78 1bdeA3 GLN 65 HA -0.30 0.09 0.66 -0.75 4.36 4.06 1bdeA3 GLN 65 HB2 -0.23 0.19 0.23 -0.04 2.15 2.30 1bdeA3 GLN 65 HB3 -0.48 -0.03 0.03 -0.04 2.02 1.49 1bdeA3 GLN 65 HG2 0.04 -0.03 0.00 -0.04 2.40 2.37 1bdeA3 GLN 65 HG3 0.03 -0.03 0.02 -0.04 2.39 2.37 1bdeA3 GLN 65 HE21 -0.10 0.00 -0.80 -0.04 6.97 6.03 1bdeA3 GLN 65 HE22 -0.06 -0.02 -0.08 -0.04 7.69 7.49 1bdeA3 GLN 66 H -0.47 0.70 0.13 -0.55 8.47 8.28 1bdeA3 GLN 66 HA -0.79 0.01 0.35 -0.75 4.36 3.17 1bdeA3 GLN 66 HB2 -0.19 0.02 0.23 -0.04 2.15 2.17 1bdeA3 GLN 66 HB3 -0.10 -0.03 0.03 -0.04 2.02 1.89 1bdeA3 GLN 66 HG2 -0.02 -0.04 0.06 -0.04 2.40 2.36 1bdeA3 GLN 66 HG3 -0.19 0.12 0.16 -0.04 2.39 2.44 1bdeA3 GLN 66 HE21 -0.01 -0.02 -0.02 -0.04 6.97 6.88 1bdeA3 GLN 66 HE22 0.02 -0.01 0.00 -0.04 7.69 7.67 1bdeA3 LEU 67 H -0.23 0.55 -0.42 -0.55 8.37 7.72 1bdeA3 LEU 67 HA -0.03 0.07 0.68 -0.75 4.35 4.32 1bdeA3 LEU 67 HB2 -0.08 0.10 0.12 -0.04 1.64 1.74 1bdeA3 LEU 67 HB3 -0.03 -0.06 0.06 -0.04 1.64 1.56 1bdeA3 LEU 67 HG -0.09 -0.01 0.09 -0.04 1.64 1.59 1bdeA3 LEU 67 HD13 -0.05 -0.03 -0.05 -0.04 0.93 0.77 1bdeA3 LEU 67 HD23 -0.02 -0.01 -0.01 -0.04 0.89 0.80 1bdeA3 LEU 68 H -0.18 0.36 -0.30 -0.55 8.37 7.70 1bdeA3 LEU 68 HA 0.02 -0.00 0.50 -0.75 4.35 4.11 1bdeA3 LEU 68 HB2 -0.05 0.03 0.23 -0.04 1.64 1.81 1bdeA3 LEU 68 HB3 -0.09 0.13 0.34 -0.04 1.64 1.98 1bdeA3 LEU 68 HG 0.10 -0.01 -0.11 -0.04 1.64 1.58 1bdeA3 LEU 68 HD13 -0.08 -0.03 0.11 -0.04 0.93 0.89 1bdeA3 LEU 68 HD23 0.01 -0.02 0.03 -0.04 0.89 0.86 1bdeA3 PHE 69 H -0.07 0.34 -0.66 -0.55 8.34 7.40 1bdeA3 PHE 69 HA 0.10 0.04 0.45 -0.75 4.62 4.45 1bdeA3 PHE 69 HB2 0.05 0.26 0.11 -0.04 3.15 3.53 1bdeA3 PHE 69 HB3 0.06 -0.07 -0.01 -0.04 3.06 3.00 1bdeA3 PHE 69 HD2 0.01 -0.03 -0.08 -0.04 7.28 7.14 1bdeA3 PHE 69 HE2 -0.01 -0.02 -0.06 -0.04 7.38 7.25 1bdeA3 PHE 69 HZ -0.01 -0.02 -0.07 -0.04 7.32 7.18 1bdeA3 ILE 70 H 0.17 0.32 -0.28 -0.55 8.25 7.91 1bdeA3 ILE 70 HA 0.15 0.01 0.35 -0.75 4.18 3.94 1bdeA3 ILE 70 HB 0.09 0.11 0.11 -0.04 1.89 2.16 1bdeA3 ILE 70 HG12 0.06 0.09 0.35 -0.04 1.49 1.95 1bdeA3 ILE 70 HG13 0.04 -0.05 0.12 -0.04 1.21 1.28 1bdeA3 ILE 70 HG23 0.06 -0.02 -0.02 -0.04 0.93 0.91 1bdeA3 ILE 70 HD13 0.09 -0.03 0.05 -0.04 0.88 0.94 1bdeA3 HIS 71 H 0.23 0.35 -0.44 -0.55 8.41 8.01 1bdeA3 HIS 71 HA 0.04 0.00 0.40 -0.75 4.63 4.33 1bdeA3 HIS 71 HB2 0.05 -0.02 0.12 -0.04 3.26 3.37 1bdeA3 HIS 71 HB3 0.10 0.30 0.14 -0.04 3.20 3.70 1bdeA3 HIS 71 HD2 0.03 -0.01 0.03 -0.04 6.97 6.98 1bdeA3 HIS 71 HE1 0.16 -0.01 -0.05 -0.04 7.75 7.81 1bdeA3 PHE 72 H 0.42 0.54 -0.37 -0.55 8.34 8.38 1bdeA3 PHE 72 HA -0.09 -0.02 0.55 -0.75 4.62 4.30 1bdeA3 PHE 72 HB2 0.21 -0.02 0.13 -0.04 3.15 3.43 1bdeA3 PHE 72 HB3 0.10 0.18 0.11 -0.04 3.06 3.40 1bdeA3 PHE 72 HD2 0.05 0.02 -0.08 -0.04 7.28 7.23 1bdeA3 PHE 72 HE2 0.00 -0.00 0.00 -0.04 7.38 7.34 1bdeA3 PHE 72 HZ -0.01 0.00 0.01 -0.04 7.32 7.29 1bdeA3 ARG 73 H 0.14 0.42 -0.29 -0.55 8.46 8.18 1bdeA3 ARG 73 HA 0.00 0.11 0.60 -0.75 4.34 4.29 1bdeA3 ARG 73 HB2 0.09 0.07 0.11 -0.04 1.90 2.13 1bdeA3 ARG 73 HB3 0.07 -0.03 0.05 -0.04 1.80 1.85 1bdeA3 ARG 73 HG2 0.24 -0.00 -0.21 -0.04 1.67 1.65 1bdeA3 ARG 73 HG3 0.23 0.21 -0.12 -0.04 1.67 1.95 1bdeA3 ARG 73 HD2 0.13 -0.02 -0.08 -0.04 3.22 3.21 1bdeA3 ARG 73 HD3 0.11 -0.01 -0.05 -0.04 3.22 3.23 1bdeA3 ILE 74 H -0.02 0.33 -0.22 -0.55 8.25 7.80 1bdeA3 ILE 74 HA 0.03 0.12 0.69 -0.75 4.18 4.27 1bdeA3 ILE 74 HB -0.04 0.03 0.20 -0.04 1.89 2.05 1bdeA3 ILE 74 HG12 0.06 -0.01 -0.02 -0.04 1.49 1.48 1bdeA3 ILE 74 HG13 0.04 0.06 -0.09 -0.04 1.21 1.18 1bdeA3 ILE 74 HG23 -0.09 -0.01 -0.08 -0.04 0.93 0.71 1bdeA3 ILE 74 HD13 0.03 -0.03 -0.11 -0.04 0.88 0.73 1bdeA3 GLY 75 H -0.23 0.77 0.17 -0.55 8.43 8.59 1bdeA3 GLY 75 HA2 -0.14 0.01 0.35 -0.51 4.01 3.72 1bdeA3 GLY 75 HA3 -0.26 0.06 0.38 -0.51 4.01 3.69 1bdeA3 CYS 76 H -0.35 0.25 -0.07 -0.55 8.50 7.77 1bdeA3 CYS 76 HA -0.13 -0.00 0.25 -0.75 4.58 3.95 1bdeA3 CYS 76 HB2 -0.18 0.01 0.14 -0.04 2.97 2.90 1bdeA3 CYS 76 HB3 -0.31 -0.06 0.10 -0.04 2.97 2.66 1bdeA3 ARG 77 H -0.09 0.14 -1.08 -0.55 8.46 6.88 1bdeA3 ARG 77 HA -0.05 0.17 0.86 -0.75 4.34 4.57 1bdeA3 ARG 77 HB2 -0.06 -0.02 -0.09 -0.04 1.90 1.70 1bdeA3 ARG 77 HB3 -0.02 0.09 0.09 -0.04 1.80 1.93 1bdeA3 ARG 77 HG2 -0.03 -0.04 -0.04 -0.04 1.67 1.52 1bdeA3 ARG 77 HG3 -0.03 -0.01 0.09 -0.04 1.67 1.67 1bdeA3 ARG 77 HD2 -0.01 -0.07 0.01 -0.04 3.22 3.11 1bdeA3 ARG 77 HD3 -0.01 -0.00 0.01 -0.04 3.22 3.17 1bdeA3 HIS 78 H 0.04 0.55 0.19 -0.55 8.41 8.64 1bdeA3 HIS 78 HA -0.03 0.04 0.58 -0.75 4.63 4.46 1bdeA3 HIS 78 HB2 -0.05 -0.01 0.22 -0.04 3.26 3.39 1bdeA3 HIS 78 HB3 -0.05 -0.03 0.03 -0.04 3.20 3.10 1bdeA3 HIS 78 HD2 -0.03 0.01 0.04 -0.04 6.97 6.95 1bdeA3 HIS 78 HE1 -0.01 -0.03 0.02 -0.04 7.75 7.68 1bdeA3 SER 79 H 0.01 0.34 -0.13 -0.55 8.46 8.13 1bdeA3 SER 79 HA 0.03 0.16 0.77 -0.75 4.49 4.70 1bdeA3 SER 79 HB2 0.00 0.00 -0.03 -0.04 3.95 3.89 1bdeA3 SER 79 HB3 -0.03 0.16 0.13 -0.04 3.93 4.14 1bdeA3 ARG 80 H -0.02 0.10 0.07 -0.55 8.46 8.05 1bdeA3 ARG 80 HA -0.02 -0.01 0.24 -0.75 4.34 3.79 1bdeA3 ARG 80 HB2 -0.06 -0.07 -0.20 -0.04 1.90 1.53 1bdeA3 ARG 80 HB3 -0.04 0.20 0.10 -0.04 1.80 2.03 1bdeA3 ARG 80 HG2 -0.03 -0.05 0.05 -0.04 1.67 1.60 1bdeA3 ARG 80 HG3 -0.05 -0.01 0.05 -0.04 1.67 1.62 1bdeA3 ARG 80 HD2 -0.02 -0.06 0.16 -0.04 3.22 3.25 1bdeA3 ARG 80 HD3 -0.02 -0.04 0.05 -0.04 3.22 3.17 1bdeA3 ILE 81 H -0.01 -0.00 -0.30 -0.55 8.25 7.39 1bdeA3 ILE 81 HA -0.01 0.15 0.35 -0.75 4.18 3.91 1bdeA3 ILE 81 HB -0.00 -0.03 0.15 -0.04 1.89 1.97 1bdeA3 ILE 81 HG12 -0.00 0.15 -0.10 -0.04 1.49 1.50 1bdeA3 ILE 81 HG13 -0.00 -0.17 -0.11 -0.04 1.21 0.89 1bdeA3 ILE 81 HG23 -0.01 0.00 -0.02 -0.04 0.93 0.87 1bdeA3 ILE 81 HD13 0.01 0.01 0.03 -0.04 0.88 0.88 1bdeA3 GLY 82 H -0.01 0.65 0.24 -0.55 8.43 8.76 1bdeA3 GLY 82 HA2 -0.01 0.03 0.11 -0.51 4.01 3.64 1bdeA3 GLY 82 HA3 -0.01 0.05 0.17 -0.51 4.01 3.71