============================================================================= 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 2.234 -2.881 4.512 -99.200 -91.000 TRP 5 1.040 0.524 7.536 2.590 -99.200 -91.000 TRP6 5 1.020 2.298 9.017 2.425 -99.200 -91.000 PHE 20 1.000 17.036 12.231 -7.719 -99.200 -91.000 HIS 22 0.900 17.025 20.855 -13.540 -99.200 -91.000 PHE 23 1.000 22.309 20.005 -9.341 -99.200 -91.000 HIS 29 0.900 22.895 19.072 -21.446 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1bdeA11 TYR 50 H -0.26 0.16 0.00 -0.55 8.29 7.65 1bdeA11 TYR 50 HA 0.02 0.02 0.21 -0.75 4.56 4.06 1bdeA11 TYR 50 HB2 -0.00 -0.11 0.09 -0.04 3.06 2.99 1bdeA11 TYR 50 HB3 -0.00 0.03 -0.03 -0.04 2.98 2.94 1bdeA11 TYR 50 HD2 -0.00 -0.01 0.01 -0.04 7.15 7.10 1bdeA11 TYR 50 HE2 -0.01 0.02 0.00 -0.04 6.85 6.82 1bdeA11 GLY 51 H 0.23 0.20 0.01 -0.55 8.43 8.33 1bdeA11 GLY 51 HA2 0.16 0.20 0.75 -0.51 4.01 4.61 1bdeA11 GLY 51 HA3 0.27 0.03 0.39 -0.51 4.01 4.19 1bdeA11 ASP 52 H 0.09 0.40 0.01 -0.55 8.40 8.35 1bdeA11 ASP 52 HA 0.06 0.08 0.28 -0.75 4.63 4.30 1bdeA11 ASP 52 HB2 0.03 0.06 0.00 -0.04 2.71 2.76 1bdeA11 ASP 52 HB3 0.03 0.09 0.11 -0.04 2.70 2.90 1bdeA11 THR 53 H 0.06 0.12 -0.15 -0.55 8.28 7.76 1bdeA11 THR 53 HA -0.03 0.10 0.44 -0.75 4.39 4.15 1bdeA11 THR 53 HB -0.04 0.04 0.10 -0.04 4.32 4.38 1bdeA11 THR 53 HG23 -0.12 0.01 -0.01 -0.04 1.22 1.07 1bdeA11 TRP 54 H 0.19 0.20 -0.10 -0.55 7.97 7.71 1bdeA11 TRP 54 HA 0.01 0.05 0.44 -0.75 4.62 4.36 1bdeA11 TRP 54 HB2 0.03 0.07 0.24 -0.04 3.23 3.54 1bdeA11 TRP 54 HB3 0.03 0.02 -0.03 -0.04 3.23 3.21 1bdeA11 TRP 54 HD1 0.02 -0.05 0.06 -0.04 7.22 7.21 1bdeA11 TRP 54 HE1 0.01 0.03 0.01 -0.04 10.20 10.21 1bdeA11 TRP 54 HE3 0.01 -0.04 0.04 -0.04 7.59 7.56 1bdeA11 TRP 54 HZ2 0.00 0.03 0.00 -0.04 7.44 7.43 1bdeA11 TRP 54 HZ3 0.01 0.02 -0.01 -0.04 7.13 7.10 1bdeA11 TRP 54 HH2 0.00 0.03 -0.00 -0.04 7.19 7.18 1bdeA11 ALA 55 H 0.25 0.61 -0.14 -0.55 8.40 8.57 1bdeA11 ALA 55 HA 0.15 0.04 0.35 -0.75 4.34 4.13 1bdeA11 ALA 55 HB3 0.10 0.03 -0.02 -0.04 1.41 1.48 1bdeA11 GLY 56 H 0.07 0.47 -0.36 -0.55 8.43 8.06 1bdeA11 GLY 56 HA2 0.02 0.03 0.41 -0.51 4.01 3.97 1bdeA11 GLY 56 HA3 0.00 0.06 0.34 -0.51 4.01 3.90 1bdeA11 VAL 57 H 0.00 0.61 -0.07 -0.55 8.24 8.24 1bdeA11 VAL 57 HA -0.03 0.01 0.59 -0.75 4.13 3.94 1bdeA11 VAL 57 HB -0.10 0.09 0.21 -0.04 2.12 2.27 1bdeA11 VAL 57 HG13 -0.10 -0.01 -0.01 -0.04 0.97 0.81 1bdeA11 VAL 57 HG23 -0.21 0.05 0.05 -0.04 0.95 0.81 1bdeA11 GLU 58 H 0.12 0.72 -0.12 -0.55 8.60 8.77 1bdeA11 GLU 58 HA 0.11 0.02 0.45 -0.75 4.29 4.12 1bdeA11 GLU 58 HB2 0.21 0.12 0.10 -0.04 2.09 2.48 1bdeA11 GLU 58 HB3 0.11 0.06 0.02 -0.04 1.99 2.13 1bdeA11 GLU 58 HG2 0.15 -0.02 0.04 -0.04 2.34 2.47 1bdeA11 GLU 58 HG3 0.10 -0.02 0.01 -0.04 2.34 2.38 1bdeA11 ALA 59 H 0.04 0.22 -0.88 -0.55 8.40 7.24 1bdeA11 ALA 59 HA 0.02 0.09 0.69 -0.75 4.34 4.39 1bdeA11 ALA 59 HB3 0.02 0.08 0.12 -0.04 1.41 1.59 1bdeA11 ILE 60 H 0.01 0.30 -0.00 -0.55 8.25 8.00 1bdeA11 ILE 60 HA -0.01 0.12 0.74 -0.75 4.18 4.26 1bdeA11 ILE 60 HB -0.02 -0.03 0.06 -0.04 1.89 1.85 1bdeA11 ILE 60 HG12 -0.03 0.06 0.15 -0.04 1.49 1.63 1bdeA11 ILE 60 HG13 -0.02 0.15 0.31 -0.04 1.21 1.62 1bdeA11 ILE 60 HG23 -0.02 0.03 0.03 -0.04 0.93 0.93 1bdeA11 ILE 60 HD13 -0.04 -0.01 0.01 -0.04 0.88 0.79 1bdeA11 ILE 61 H 0.01 0.71 0.08 -0.55 8.25 8.50 1bdeA11 ILE 61 HA -0.02 0.03 0.38 -0.75 4.18 3.82 1bdeA11 ILE 61 HB 0.04 0.27 0.19 -0.04 1.89 2.34 1bdeA11 ILE 61 HG12 0.05 -0.01 -0.01 -0.04 1.49 1.48 1bdeA11 ILE 61 HG13 0.02 -0.02 0.04 -0.04 1.21 1.21 1bdeA11 ILE 61 HG23 0.05 0.00 -0.11 -0.04 0.93 0.84 1bdeA11 ILE 61 HD13 -0.01 0.01 0.00 -0.04 0.88 0.84 1bdeA11 ARG 62 H -0.00 0.18 -0.79 -0.55 8.46 7.30 1bdeA11 ARG 62 HA -0.03 0.07 0.45 -0.75 4.34 4.09 1bdeA11 ARG 62 HB2 0.00 -0.03 0.07 -0.04 1.90 1.91 1bdeA11 ARG 62 HB3 0.01 0.21 0.14 -0.04 1.80 2.12 1bdeA11 ARG 62 HG2 -0.01 0.07 0.13 -0.04 1.67 1.81 1bdeA11 ARG 62 HG3 -0.01 -0.05 -0.11 -0.04 1.67 1.46 1bdeA11 ARG 62 HD2 0.01 0.02 0.17 -0.04 3.22 3.39 1bdeA11 ARG 62 HD3 0.00 -0.01 0.09 -0.04 3.22 3.26 1bdeA11 ILE 63 H -0.04 0.31 -0.11 -0.55 8.25 7.87 1bdeA11 ILE 63 HA -0.08 0.09 0.61 -0.75 4.18 4.05 1bdeA11 ILE 63 HB -0.04 -0.00 0.04 -0.04 1.89 1.85 1bdeA11 ILE 63 HG12 -0.02 -0.00 0.09 -0.04 1.49 1.51 1bdeA11 ILE 63 HG13 -0.02 0.15 0.22 -0.04 1.21 1.51 1bdeA11 ILE 63 HG23 -0.02 0.01 0.03 -0.04 0.93 0.90 1bdeA11 ILE 63 HD13 -0.03 -0.03 0.10 -0.04 0.88 0.88 1bdeA11 LEU 64 H -0.07 0.47 -0.14 -0.55 8.37 8.09 1bdeA11 LEU 64 HA -0.08 0.06 0.48 -0.75 4.35 4.06 1bdeA11 LEU 64 HB2 -0.04 0.01 0.09 -0.04 1.64 1.66 1bdeA11 LEU 64 HB3 -0.05 0.09 0.11 -0.04 1.64 1.74 1bdeA11 LEU 64 HG -0.05 0.01 -0.15 -0.04 1.64 1.41 1bdeA11 LEU 64 HD13 -0.04 -0.01 0.07 -0.04 0.93 0.90 1bdeA11 LEU 64 HD23 -0.03 -0.01 -0.04 -0.04 0.89 0.77 1bdeA11 GLN 65 H -0.17 0.26 -0.51 -0.55 8.47 7.51 1bdeA11 GLN 65 HA -0.28 0.11 0.67 -0.75 4.36 4.10 1bdeA11 GLN 65 HB2 -0.19 0.23 0.24 -0.04 2.15 2.38 1bdeA11 GLN 65 HB3 -0.45 -0.03 0.01 -0.04 2.02 1.52 1bdeA11 GLN 65 HG2 0.05 -0.02 0.03 -0.04 2.40 2.41 1bdeA11 GLN 65 HG3 0.05 -0.04 0.03 -0.04 2.39 2.39 1bdeA11 GLN 65 HE21 0.00 -0.10 0.05 -0.04 6.97 6.89 1bdeA11 GLN 65 HE22 0.03 -0.03 0.02 -0.04 7.69 7.67 1bdeA11 GLN 66 H -0.40 0.52 0.01 -0.55 8.47 8.06 1bdeA11 GLN 66 HA -0.78 0.03 0.36 -0.75 4.36 3.21 1bdeA11 GLN 66 HB2 -0.15 0.09 0.28 -0.04 2.15 2.33 1bdeA11 GLN 66 HB3 -0.08 -0.03 0.06 -0.04 2.02 1.94 1bdeA11 GLN 66 HG2 0.02 -0.04 0.08 -0.04 2.40 2.42 1bdeA11 GLN 66 HG3 -0.16 0.04 0.16 -0.04 2.39 2.39 1bdeA11 GLN 66 HE21 -0.05 0.36 -0.13 -0.04 6.97 7.11 1bdeA11 GLN 66 HE22 -0.01 -0.06 -0.05 -0.04 7.69 7.54 1bdeA11 LEU 67 H -0.21 0.51 -0.42 -0.55 8.37 7.70 1bdeA11 LEU 67 HA -0.02 0.06 0.66 -0.75 4.35 4.30 1bdeA11 LEU 67 HB2 -0.06 0.10 0.11 -0.04 1.64 1.74 1bdeA11 LEU 67 HB3 -0.02 -0.05 0.05 -0.04 1.64 1.58 1bdeA11 LEU 67 HG -0.07 0.02 0.10 -0.04 1.64 1.65 1bdeA11 LEU 67 HD13 -0.03 -0.02 -0.04 -0.04 0.93 0.80 1bdeA11 LEU 67 HD23 -0.01 -0.01 -0.01 -0.04 0.89 0.82 1bdeA11 LEU 68 H -0.17 0.34 -0.33 -0.55 8.37 7.66 1bdeA11 LEU 68 HA 0.02 -0.00 0.45 -0.75 4.35 4.06 1bdeA11 LEU 68 HB2 -0.05 0.04 0.23 -0.04 1.64 1.81 1bdeA11 LEU 68 HB3 -0.08 0.12 0.32 -0.04 1.64 1.95 1bdeA11 LEU 68 HG 0.15 -0.00 -0.14 -0.04 1.64 1.61 1bdeA11 LEU 68 HD13 -0.12 -0.03 0.10 -0.04 0.93 0.85 1bdeA11 LEU 68 HD23 0.03 -0.02 0.02 -0.04 0.89 0.88 1bdeA11 PHE 69 H -0.05 0.31 -0.68 -0.55 8.34 7.36 1bdeA11 PHE 69 HA 0.15 0.06 0.49 -0.75 4.62 4.56 1bdeA11 PHE 69 HB2 0.05 0.24 0.16 -0.04 3.15 3.56 1bdeA11 PHE 69 HB3 0.06 -0.06 -0.00 -0.04 3.06 3.02 1bdeA11 PHE 69 HD2 0.05 -0.03 -0.08 -0.04 7.28 7.18 1bdeA11 PHE 69 HE2 0.03 -0.02 -0.05 -0.04 7.38 7.29 1bdeA11 PHE 69 HZ 0.03 -0.02 -0.07 -0.04 7.32 7.22 1bdeA11 ILE 70 H 0.18 0.35 -0.11 -0.55 8.25 8.11 1bdeA11 ILE 70 HA 0.13 0.01 0.34 -0.75 4.18 3.91 1bdeA11 ILE 70 HB 0.08 0.10 0.12 -0.04 1.89 2.15 1bdeA11 ILE 70 HG12 0.06 0.17 0.37 -0.04 1.49 2.05 1bdeA11 ILE 70 HG13 0.05 -0.05 0.08 -0.04 1.21 1.25 1bdeA11 ILE 70 HG23 0.06 -0.01 -0.01 -0.04 0.93 0.93 1bdeA11 ILE 70 HD13 0.11 -0.04 0.05 -0.04 0.88 0.95 1bdeA11 HIS 71 H 0.21 0.45 -0.37 -0.55 8.41 8.15 1bdeA11 HIS 71 HA 0.02 -0.01 0.42 -0.75 4.63 4.31 1bdeA11 HIS 71 HB2 0.02 -0.01 0.12 -0.04 3.26 3.35 1bdeA11 HIS 71 HB3 0.07 0.26 0.12 -0.04 3.20 3.60 1bdeA11 HIS 71 HD2 -0.02 -0.01 0.04 -0.04 6.97 6.94 1bdeA11 HIS 71 HE1 -0.16 -0.01 -0.04 -0.04 7.75 7.49 1bdeA11 PHE 72 H 0.40 0.56 -0.38 -0.55 8.34 8.36 1bdeA11 PHE 72 HA -0.01 -0.00 0.59 -0.75 4.62 4.44 1bdeA11 PHE 72 HB2 0.22 0.04 0.15 -0.04 3.15 3.52 1bdeA11 PHE 72 HB3 0.10 0.12 0.08 -0.04 3.06 3.32 1bdeA11 PHE 72 HD2 0.04 -0.03 0.11 -0.04 7.28 7.36 1bdeA11 PHE 72 HE2 0.02 -0.02 0.02 -0.04 7.38 7.35 1bdeA11 PHE 72 HZ 0.02 -0.01 0.00 -0.04 7.32 7.29 1bdeA11 ARG 73 H 0.18 0.39 -0.25 -0.55 8.46 8.23 1bdeA11 ARG 73 HA 0.03 0.06 0.51 -0.75 4.34 4.19 1bdeA11 ARG 73 HB2 0.08 0.06 0.10 -0.04 1.90 2.10 1bdeA11 ARG 73 HB3 0.04 -0.03 0.07 -0.04 1.80 1.84 1bdeA11 ARG 73 HG2 0.02 -0.04 -0.18 -0.04 1.67 1.43 1bdeA11 ARG 73 HG3 0.14 0.17 -0.10 -0.04 1.67 1.84 1bdeA11 ARG 73 HD2 0.07 -0.03 -0.14 -0.04 3.22 3.08 1bdeA11 ARG 73 HD3 0.07 -0.02 -0.06 -0.04 3.22 3.18 1bdeA11 ILE 74 H 0.05 0.36 -0.26 -0.55 8.25 7.86 1bdeA11 ILE 74 HA 0.14 0.11 0.61 -0.75 4.18 4.29 1bdeA11 ILE 74 HB -0.10 0.04 0.23 -0.04 1.89 2.02 1bdeA11 ILE 74 HG12 0.00 -0.01 -0.03 -0.04 1.49 1.41 1bdeA11 ILE 74 HG13 0.04 0.04 -0.10 -0.04 1.21 1.14 1bdeA11 ILE 74 HG23 -0.52 -0.01 -0.04 -0.04 0.93 0.32 1bdeA11 ILE 74 HD13 -0.01 -0.03 -0.14 -0.04 0.88 0.66 1bdeA11 GLY 75 H -0.19 0.70 0.20 -0.55 8.43 8.59 1bdeA11 GLY 75 HA2 -0.10 0.03 0.36 -0.51 4.01 3.79 1bdeA11 GLY 75 HA3 -0.13 0.05 0.40 -0.51 4.01 3.82 1bdeA11 CYS 76 H 0.12 0.22 -0.07 -0.55 8.50 8.22 1bdeA11 CYS 76 HA 0.07 -0.06 0.26 -0.75 4.58 4.10 1bdeA11 CYS 76 HB2 0.12 0.15 0.03 -0.04 2.97 3.23 1bdeA11 CYS 76 HB3 0.09 -0.02 0.02 -0.04 2.97 3.02 1bdeA11 ARG 77 H 0.11 0.18 -0.67 -0.55 8.46 7.53 1bdeA11 ARG 77 HA 0.03 0.02 0.55 -0.75 4.34 4.19 1bdeA11 ARG 77 HB2 0.06 -0.02 0.10 -0.04 1.90 2.00 1bdeA11 ARG 77 HB3 0.17 0.14 0.14 -0.04 1.80 2.21 1bdeA11 ARG 77 HG2 -0.03 -0.03 0.02 -0.04 1.67 1.59 1bdeA11 ARG 77 HG3 0.00 -0.08 0.09 -0.04 1.67 1.65 1bdeA11 ARG 77 HD2 0.03 -0.02 0.06 -0.04 3.22 3.25 1bdeA11 ARG 77 HD3 0.05 0.01 0.04 -0.04 3.22 3.27 1bdeA11 HIS 78 H 0.22 0.46 -0.20 -0.55 8.41 8.35 1bdeA11 HIS 78 HA 0.00 0.02 0.64 -0.75 4.63 4.54 1bdeA11 HIS 78 HB2 -0.01 0.08 0.11 -0.04 3.26 3.40 1bdeA11 HIS 78 HB3 -0.01 -0.08 -0.01 -0.04 3.20 3.06 1bdeA11 HIS 78 HD2 -0.00 -0.03 -0.02 -0.04 6.97 6.87 1bdeA11 HIS 78 HE1 0.01 -0.03 -0.01 -0.04 7.75 7.67 1bdeA11 SER 79 H 0.11 0.59 0.13 -0.55 8.46 8.74 1bdeA11 SER 79 HA 0.04 0.05 0.50 -0.75 4.49 4.32 1bdeA11 SER 79 HB2 0.05 -0.06 -0.01 -0.04 3.95 3.89 1bdeA11 SER 79 HB3 0.03 -0.04 -0.03 -0.04 3.93 3.85 1bdeA11 ARG 80 H 0.03 0.17 -0.01 -0.55 8.46 8.10 1bdeA11 ARG 80 HA 0.02 0.09 0.55 -0.75 4.34 4.24 1bdeA11 ARG 80 HB2 0.03 0.10 -0.57 -0.04 1.90 1.42 1bdeA11 ARG 80 HB3 0.05 -0.06 0.05 -0.04 1.80 1.79 1bdeA11 ARG 80 HG2 0.03 -0.05 -0.06 -0.04 1.67 1.55 1bdeA11 ARG 80 HG3 0.02 -0.01 -0.12 -0.04 1.67 1.52 1bdeA11 ARG 80 HD2 0.00 0.05 0.12 -0.04 3.22 3.35 1bdeA11 ARG 80 HD3 -0.01 -0.03 0.00 -0.04 3.22 3.14 1bdeA11 ILE 81 H 0.03 0.26 0.20 -0.55 8.25 8.20 1bdeA11 ILE 81 HA 0.02 0.16 0.70 -0.75 4.18 4.30 1bdeA11 ILE 81 HB 0.03 -0.00 -0.03 -0.04 1.89 1.85 1bdeA11 ILE 81 HG12 0.02 0.18 -0.18 -0.04 1.49 1.46 1bdeA11 ILE 81 HG13 0.03 -0.13 -0.46 -0.04 1.21 0.60 1bdeA11 ILE 81 HG23 0.02 0.00 0.06 -0.04 0.93 0.98 1bdeA11 ILE 81 HD13 0.03 -0.00 -0.05 -0.04 0.88 0.82 1bdeA11 GLY 82 H 0.01 0.35 0.06 -0.55 8.43 8.30 1bdeA11 GLY 82 HA2 0.01 0.16 0.34 -0.51 4.01 4.01 1bdeA11 GLY 82 HA3 0.01 0.09 0.16 -0.51 4.01 3.77