============================================================================= 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 -3.576 -5.013 1.942 -99.200 -91.000 TRP 5 1.040 2.783 4.062 1.508 -99.200 -91.000 TRP6 5 1.020 4.486 5.640 1.569 -99.200 -91.000 PHE 20 1.000 16.967 12.346 -7.623 -99.200 -91.000 HIS 22 0.900 16.838 21.002 -13.607 -99.200 -91.000 PHE 23 1.000 22.588 19.894 -9.738 -99.200 -91.000 HIS 29 0.900 21.847 21.307 -21.575 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1bdeA8 TYR 50 H 0.10 0.15 0.03 -0.55 8.29 8.02 1bdeA8 TYR 50 HA 0.03 0.01 0.22 -0.75 4.56 4.06 1bdeA8 TYR 50 HB2 0.02 0.01 0.04 -0.04 3.06 3.10 1bdeA8 TYR 50 HB3 0.03 -0.03 -0.00 -0.04 2.98 2.93 1bdeA8 TYR 50 HD2 0.02 0.00 -0.09 -0.04 7.15 7.04 1bdeA8 TYR 50 HE2 0.02 0.01 -0.01 -0.04 6.85 6.83 1bdeA8 GLY 51 H 0.17 0.18 -0.05 -0.55 8.43 8.18 1bdeA8 GLY 51 HA2 0.12 -0.02 0.44 -0.51 4.01 4.04 1bdeA8 GLY 51 HA3 0.12 0.12 0.42 -0.51 4.01 4.16 1bdeA8 ASP 52 H 0.12 0.08 0.04 -0.55 8.40 8.09 1bdeA8 ASP 52 HA 0.05 0.32 0.91 -0.75 4.63 5.15 1bdeA8 ASP 52 HB2 0.07 -0.03 0.22 -0.04 2.71 2.92 1bdeA8 ASP 52 HB3 0.05 0.09 0.19 -0.04 2.70 2.98 1bdeA8 THR 53 H 0.06 0.24 0.16 -0.55 8.28 8.19 1bdeA8 THR 53 HA 0.04 0.08 0.34 -0.75 4.39 4.10 1bdeA8 THR 53 HB 0.10 0.03 0.05 -0.04 4.32 4.45 1bdeA8 THR 53 HG23 0.05 0.03 0.03 -0.04 1.22 1.30 1bdeA8 TRP 54 H 0.25 -0.01 -0.45 -0.55 7.97 7.21 1bdeA8 TRP 54 HA -0.01 0.13 0.45 -0.75 4.62 4.43 1bdeA8 TRP 54 HB2 -0.01 0.05 0.07 -0.04 3.23 3.30 1bdeA8 TRP 54 HB3 -0.01 -0.11 0.10 -0.04 3.23 3.16 1bdeA8 TRP 54 HD1 -0.03 -0.01 -0.02 -0.04 7.22 7.12 1bdeA8 TRP 54 HE1 -0.02 0.04 -0.03 -0.04 10.20 10.14 1bdeA8 TRP 54 HE3 -0.01 -0.03 0.08 -0.04 7.59 7.60 1bdeA8 TRP 54 HZ2 -0.01 0.03 -0.02 -0.04 7.44 7.40 1bdeA8 TRP 54 HZ3 -0.01 0.02 0.00 -0.04 7.13 7.11 1bdeA8 TRP 54 HH2 -0.01 0.04 -0.00 -0.04 7.19 7.18 1bdeA8 ALA 55 H 0.02 0.13 -0.02 -0.55 8.40 7.98 1bdeA8 ALA 55 HA -0.66 0.10 0.40 -0.75 4.34 3.43 1bdeA8 ALA 55 HB3 -0.12 0.04 0.03 -0.04 1.41 1.32 1bdeA8 GLY 56 H -0.06 0.64 -0.15 -0.55 8.43 8.32 1bdeA8 GLY 56 HA2 -0.06 0.06 0.30 -0.51 4.01 3.79 1bdeA8 GLY 56 HA3 -0.03 0.01 0.17 -0.51 4.01 3.66 1bdeA8 VAL 57 H -0.05 0.53 -0.36 -0.55 8.24 7.82 1bdeA8 VAL 57 HA -0.04 0.04 0.65 -0.75 4.13 4.03 1bdeA8 VAL 57 HB 0.06 0.16 0.20 -0.04 2.12 2.51 1bdeA8 VAL 57 HG13 0.04 -0.01 -0.02 -0.04 0.97 0.93 1bdeA8 VAL 57 HG23 0.03 -0.03 0.05 -0.04 0.95 0.96 1bdeA8 GLU 58 H -0.30 0.55 -0.09 -0.55 8.60 8.21 1bdeA8 GLU 58 HA -0.22 0.03 0.52 -0.75 4.29 3.86 1bdeA8 GLU 58 HB2 -1.44 0.05 0.15 -0.04 2.09 0.81 1bdeA8 GLU 58 HB3 -0.80 0.01 0.15 -0.04 1.99 1.31 1bdeA8 GLU 58 HG2 -0.34 -0.01 -0.01 -0.04 2.34 1.94 1bdeA8 GLU 58 HG3 -0.33 -0.02 0.10 -0.04 2.34 2.05 1bdeA8 ALA 59 H -0.20 0.41 -0.48 -0.55 8.40 7.58 1bdeA8 ALA 59 HA -0.13 0.08 0.56 -0.75 4.34 4.10 1bdeA8 ALA 59 HB3 -0.10 0.03 0.06 -0.04 1.41 1.35 1bdeA8 ILE 60 H -0.09 0.32 -0.12 -0.55 8.25 7.81 1bdeA8 ILE 60 HA -0.06 0.08 0.65 -0.75 4.18 4.09 1bdeA8 ILE 60 HB -0.04 -0.04 0.05 -0.04 1.89 1.82 1bdeA8 ILE 60 HG12 -0.04 0.16 0.23 -0.04 1.49 1.80 1bdeA8 ILE 60 HG13 -0.05 0.16 0.24 -0.04 1.21 1.53 1bdeA8 ILE 60 HG23 -0.04 0.03 0.06 -0.04 0.93 0.94 1bdeA8 ILE 60 HD13 -0.02 -0.02 0.00 -0.04 0.88 0.80 1bdeA8 ILE 61 H -0.08 0.59 -0.13 -0.55 8.25 8.08 1bdeA8 ILE 61 HA -0.05 -0.01 0.34 -0.75 4.18 3.70 1bdeA8 ILE 61 HB -0.08 0.12 0.24 -0.04 1.89 2.13 1bdeA8 ILE 61 HG12 -0.01 -0.05 0.06 -0.04 1.49 1.45 1bdeA8 ILE 61 HG13 -0.02 0.02 0.08 -0.04 1.21 1.25 1bdeA8 ILE 61 HG23 -0.03 -0.00 -0.09 -0.04 0.93 0.76 1bdeA8 ILE 61 HD13 0.04 -0.02 -0.07 -0.04 0.88 0.79 1bdeA8 ARG 62 H -0.09 0.19 -0.98 -0.55 8.46 7.04 1bdeA8 ARG 62 HA -0.08 0.06 0.44 -0.75 4.34 4.01 1bdeA8 ARG 62 HB2 -0.07 0.28 0.17 -0.04 1.90 2.23 1bdeA8 ARG 62 HB3 -0.06 -0.03 -0.00 -0.04 1.80 1.66 1bdeA8 ARG 62 HG2 -0.07 0.10 0.06 -0.04 1.67 1.72 1bdeA8 ARG 62 HG3 -0.06 -0.01 0.07 -0.04 1.67 1.63 1bdeA8 ARG 62 HD2 -0.02 -0.02 0.03 -0.04 3.22 3.16 1bdeA8 ARG 62 HD3 -0.02 -0.03 0.06 -0.04 3.22 3.18 1bdeA8 ILE 63 H -0.08 0.33 0.00 -0.55 8.25 7.95 1bdeA8 ILE 63 HA -0.10 0.07 0.58 -0.75 4.18 3.98 1bdeA8 ILE 63 HB -0.06 -0.01 0.04 -0.04 1.89 1.83 1bdeA8 ILE 63 HG12 -0.04 -0.01 0.07 -0.04 1.49 1.47 1bdeA8 ILE 63 HG13 -0.06 0.12 0.24 -0.04 1.21 1.48 1bdeA8 ILE 63 HG23 -0.04 0.01 0.04 -0.04 0.93 0.89 1bdeA8 ILE 63 HD13 -0.05 -0.01 0.09 -0.04 0.88 0.86 1bdeA8 LEU 64 H -0.10 0.66 -0.13 -0.55 8.37 8.26 1bdeA8 LEU 64 HA -0.09 0.04 0.47 -0.75 4.35 4.01 1bdeA8 LEU 64 HB2 -0.06 -0.02 0.04 -0.04 1.64 1.57 1bdeA8 LEU 64 HB3 -0.08 0.08 0.06 -0.04 1.64 1.66 1bdeA8 LEU 64 HG -0.07 0.02 -0.18 -0.04 1.64 1.37 1bdeA8 LEU 64 HD13 -0.04 -0.01 0.03 -0.04 0.93 0.87 1bdeA8 LEU 64 HD23 -0.03 -0.01 -0.06 -0.04 0.89 0.75 1bdeA8 GLN 65 H -0.20 0.40 -0.35 -0.55 8.47 7.77 1bdeA8 GLN 65 HA -0.36 0.07 0.54 -0.75 4.36 3.86 1bdeA8 GLN 65 HB2 -0.25 0.26 0.27 -0.04 2.15 2.39 1bdeA8 GLN 65 HB3 -0.58 -0.04 0.02 -0.04 2.02 1.38 1bdeA8 GLN 65 HG2 0.02 -0.03 0.04 -0.04 2.40 2.39 1bdeA8 GLN 65 HG3 -0.02 -0.04 0.04 -0.04 2.39 2.32 1bdeA8 GLN 65 HE21 -0.02 -0.09 0.06 -0.04 6.97 6.88 1bdeA8 GLN 65 HE22 0.00 -0.02 0.03 -0.04 7.69 7.66 1bdeA8 GLN 66 H -0.42 0.58 -0.01 -0.55 8.47 8.07 1bdeA8 GLN 66 HA -0.56 0.02 0.37 -0.75 4.36 3.44 1bdeA8 GLN 66 HB2 -0.16 0.03 0.31 -0.04 2.15 2.29 1bdeA8 GLN 66 HB3 -0.07 -0.04 0.06 -0.04 2.02 1.93 1bdeA8 GLN 66 HG2 0.03 -0.05 0.08 -0.04 2.40 2.41 1bdeA8 GLN 66 HG3 -0.14 0.09 0.18 -0.04 2.39 2.49 1bdeA8 GLN 66 HE21 -0.06 0.13 -0.12 -0.04 6.97 6.88 1bdeA8 GLN 66 HE22 -0.03 -0.05 -0.10 -0.04 7.69 7.46 1bdeA8 LEU 67 H -0.20 0.65 -0.30 -0.55 8.37 7.98 1bdeA8 LEU 67 HA -0.01 0.03 0.65 -0.75 4.35 4.27 1bdeA8 LEU 67 HB2 -0.07 0.10 0.13 -0.04 1.64 1.76 1bdeA8 LEU 67 HB3 -0.01 -0.06 0.06 -0.04 1.64 1.59 1bdeA8 LEU 67 HG -0.07 0.03 0.12 -0.04 1.64 1.68 1bdeA8 LEU 67 HD13 -0.04 -0.03 -0.04 -0.04 0.93 0.79 1bdeA8 LEU 67 HD23 -0.01 -0.01 -0.00 -0.04 0.89 0.82 1bdeA8 LEU 68 H -0.19 0.43 -0.29 -0.55 8.37 7.77 1bdeA8 LEU 68 HA 0.02 -0.01 0.48 -0.75 4.35 4.09 1bdeA8 LEU 68 HB2 -0.06 0.00 0.19 -0.04 1.64 1.73 1bdeA8 LEU 68 HB3 -0.14 0.10 0.32 -0.04 1.64 1.87 1bdeA8 LEU 68 HG 0.12 0.01 -0.14 -0.04 1.64 1.58 1bdeA8 LEU 68 HD13 -0.06 -0.02 0.10 -0.04 0.93 0.90 1bdeA8 LEU 68 HD23 0.01 -0.02 0.00 -0.04 0.89 0.84 1bdeA8 PHE 69 H -0.12 0.37 -0.62 -0.55 8.34 7.43 1bdeA8 PHE 69 HA 0.09 0.03 0.54 -0.75 4.62 4.53 1bdeA8 PHE 69 HB2 0.05 0.23 0.21 -0.04 3.15 3.59 1bdeA8 PHE 69 HB3 0.06 -0.08 0.01 -0.04 3.06 3.02 1bdeA8 PHE 69 HD2 0.01 -0.04 -0.07 -0.04 7.28 7.14 1bdeA8 PHE 69 HE2 -0.01 -0.03 -0.05 -0.04 7.38 7.26 1bdeA8 PHE 69 HZ -0.00 -0.02 -0.05 -0.04 7.32 7.20 1bdeA8 ILE 70 H 0.17 0.55 0.07 -0.55 8.25 8.48 1bdeA8 ILE 70 HA 0.12 -0.01 0.37 -0.75 4.18 3.91 1bdeA8 ILE 70 HB 0.07 0.08 0.30 -0.04 1.89 2.30 1bdeA8 ILE 70 HG12 0.04 -0.02 0.04 -0.04 1.49 1.51 1bdeA8 ILE 70 HG13 0.05 -0.04 0.07 -0.04 1.21 1.25 1bdeA8 ILE 70 HG23 0.05 -0.01 -0.08 -0.04 0.93 0.84 1bdeA8 ILE 70 HD13 0.08 -0.00 0.03 -0.04 0.88 0.95 1bdeA8 HIS 71 H 0.21 0.54 -0.35 -0.55 8.41 8.27 1bdeA8 HIS 71 HA 0.07 -0.01 0.39 -0.75 4.63 4.33 1bdeA8 HIS 71 HB2 0.07 -0.02 0.11 -0.04 3.26 3.39 1bdeA8 HIS 71 HB3 0.11 0.26 0.12 -0.04 3.20 3.65 1bdeA8 HIS 71 HD2 0.06 -0.01 0.01 -0.04 6.97 6.98 1bdeA8 HIS 71 HE1 0.16 -0.01 -0.05 -0.04 7.75 7.81 1bdeA8 PHE 72 H 0.45 0.50 -0.22 -0.55 8.34 8.52 1bdeA8 PHE 72 HA 0.05 -0.01 0.45 -0.75 4.62 4.36 1bdeA8 PHE 72 HB2 0.22 0.04 0.18 -0.04 3.15 3.55 1bdeA8 PHE 72 HB3 0.12 0.17 0.13 -0.04 3.06 3.43 1bdeA8 PHE 72 HD2 0.08 0.01 0.00 -0.04 7.28 7.33 1bdeA8 PHE 72 HE2 0.02 -0.00 0.02 -0.04 7.38 7.38 1bdeA8 PHE 72 HZ 0.01 -0.00 0.03 -0.04 7.32 7.32 1bdeA8 ARG 73 H 0.11 0.48 -0.44 -0.55 8.46 8.06 1bdeA8 ARG 73 HA -0.11 0.06 0.61 -0.75 4.34 4.15 1bdeA8 ARG 73 HB2 0.04 0.15 0.20 -0.04 1.90 2.25 1bdeA8 ARG 73 HB3 0.01 -0.04 0.03 -0.04 1.80 1.76 1bdeA8 ARG 73 HG2 0.14 -0.03 -0.17 -0.04 1.67 1.57 1bdeA8 ARG 73 HG3 0.20 0.29 -0.06 -0.04 1.67 2.06 1bdeA8 ARG 73 HD2 0.12 -0.03 -0.11 -0.04 3.22 3.16 1bdeA8 ARG 73 HD3 0.07 -0.02 -0.05 -0.04 3.22 3.19 1bdeA8 ILE 74 H -0.03 0.72 0.12 -0.55 8.25 8.51 1bdeA8 ILE 74 HA -0.19 0.03 0.37 -0.75 4.18 3.64 1bdeA8 ILE 74 HB -0.05 0.07 0.20 -0.04 1.89 2.06 1bdeA8 ILE 74 HG12 -0.09 -0.01 0.01 -0.04 1.49 1.36 1bdeA8 ILE 74 HG13 -0.02 0.07 -0.01 -0.04 1.21 1.20 1bdeA8 ILE 74 HG23 -0.01 -0.01 -0.06 -0.04 0.93 0.81 1bdeA8 ILE 74 HD13 0.01 -0.02 -0.07 -0.04 0.88 0.76 1bdeA8 GLY 75 H -0.18 0.46 -0.35 -0.55 8.43 7.82 1bdeA8 GLY 75 HA2 0.00 0.04 0.50 -0.51 4.01 4.04 1bdeA8 GLY 75 HA3 -0.20 0.00 0.32 -0.51 4.01 3.62 1bdeA8 CYS 76 H -0.39 0.46 0.04 -0.55 8.50 8.07 1bdeA8 CYS 76 HA -0.19 -0.01 0.35 -0.75 4.58 3.98 1bdeA8 CYS 76 HB2 -0.36 0.04 0.20 -0.04 2.97 2.81 1bdeA8 CYS 76 HB3 -0.23 -0.06 0.05 -0.04 2.97 2.69 1bdeA8 ARG 77 H -0.14 0.54 -0.39 -0.55 8.46 7.91 1bdeA8 ARG 77 HA -0.07 0.03 0.56 -0.75 4.34 4.11 1bdeA8 ARG 77 HB2 -0.09 0.02 0.09 -0.04 1.90 1.88 1bdeA8 ARG 77 HB3 -0.11 -0.01 -0.08 -0.04 1.80 1.55 1bdeA8 ARG 77 HG2 -0.06 -0.06 -0.02 -0.04 1.67 1.50 1bdeA8 ARG 77 HG3 -0.05 -0.01 0.07 -0.04 1.67 1.64 1bdeA8 ARG 77 HD2 -0.05 0.03 -0.06 -0.04 3.22 3.10 1bdeA8 ARG 77 HD3 -0.05 -0.04 -0.03 -0.04 3.22 3.07 1bdeA8 HIS 78 H -0.03 0.42 -0.32 -0.55 8.41 7.93 1bdeA8 HIS 78 HA -0.04 -0.08 0.43 -0.75 4.63 4.18 1bdeA8 HIS 78 HB2 -0.08 0.30 0.36 -0.04 3.26 3.80 1bdeA8 HIS 78 HB3 -0.05 -0.12 0.04 -0.04 3.20 3.03 1bdeA8 HIS 78 HD2 -0.03 -0.05 0.08 -0.04 6.97 6.93 1bdeA8 HIS 78 HE1 -0.04 -0.10 -0.00 -0.04 7.75 7.56 1bdeA8 SER 79 H 0.04 0.36 -0.12 -0.55 8.46 8.19 1bdeA8 SER 79 HA 0.01 0.05 0.31 -0.75 4.49 4.11 1bdeA8 SER 79 HB2 0.03 0.27 0.25 -0.04 3.95 4.45 1bdeA8 SER 79 HB3 0.01 -0.05 -0.14 -0.04 3.93 3.72 1bdeA8 ARG 80 H -0.00 0.21 0.10 -0.55 8.46 8.20 1bdeA8 ARG 80 HA -0.01 0.16 0.66 -0.75 4.34 4.39 1bdeA8 ARG 80 HB2 -0.02 0.03 -0.06 -0.04 1.90 1.81 1bdeA8 ARG 80 HB3 -0.01 -0.01 0.09 -0.04 1.80 1.84 1bdeA8 ARG 80 HG2 -0.02 0.11 0.03 -0.04 1.67 1.75 1bdeA8 ARG 80 HG3 -0.02 -0.02 0.02 -0.04 1.67 1.61 1bdeA8 ARG 80 HD2 -0.01 -0.04 0.07 -0.04 3.22 3.20 1bdeA8 ARG 80 HD3 -0.01 0.01 0.07 -0.04 3.22 3.24 1bdeA8 ILE 81 H -0.01 0.04 -0.06 -0.55 8.25 7.68 1bdeA8 ILE 81 HA -0.00 0.01 0.31 -0.75 4.18 3.74 1bdeA8 ILE 81 HB -0.01 0.00 0.14 -0.04 1.89 1.99 1bdeA8 ILE 81 HG12 -0.01 -0.07 -0.54 -0.04 1.49 0.83 1bdeA8 ILE 81 HG13 -0.01 0.19 0.02 -0.04 1.21 1.37 1bdeA8 ILE 81 HG23 -0.01 0.00 -0.05 -0.04 0.93 0.83 1bdeA8 ILE 81 HD13 -0.01 0.01 -0.02 -0.04 0.88 0.82 1bdeA8 GLY 82 H -0.00 0.30 0.11 -0.55 8.43 8.29 1bdeA8 GLY 82 HA2 -0.00 0.12 0.20 -0.51 4.01 3.81 1bdeA8 GLY 82 HA3 -0.00 0.10 0.33 -0.51 4.01 3.93