============================================================================= 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 -9.188 -0.669 1.633 -99.200 -91.000 TRP 5 1.040 3.526 4.049 1.277 -99.200 -91.000 TRP6 5 1.020 5.064 5.783 1.270 -99.200 -91.000 PHE 20 1.000 16.773 12.752 -7.832 -99.200 -91.000 HIS 22 0.900 17.429 20.469 -12.262 -99.200 -91.000 PHE 23 1.000 23.237 18.940 -9.851 -99.200 -91.000 HIS 29 0.900 22.759 21.327 -21.011 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1bdeA14 TYR 50 H -0.12 0.11 0.12 -0.55 8.29 7.85 1bdeA14 TYR 50 HA 0.03 0.05 0.24 -0.75 4.56 4.13 1bdeA14 TYR 50 HB2 0.03 -0.06 0.03 -0.04 3.06 3.02 1bdeA14 TYR 50 HB3 0.02 -0.02 0.03 -0.04 2.98 2.97 1bdeA14 TYR 50 HD2 0.02 -0.01 0.05 -0.04 7.15 7.16 1bdeA14 TYR 50 HE2 0.01 0.03 0.02 -0.04 6.85 6.87 1bdeA14 GLY 51 H 0.14 0.16 0.09 -0.55 8.43 8.27 1bdeA14 GLY 51 HA2 0.16 0.03 0.40 -0.51 4.01 4.09 1bdeA14 GLY 51 HA3 0.16 0.16 0.34 -0.51 4.01 4.15 1bdeA14 ASP 52 H 0.15 0.44 -0.83 -0.55 8.40 7.61 1bdeA14 ASP 52 HA 0.06 0.06 0.37 -0.75 4.63 4.36 1bdeA14 ASP 52 HB2 0.03 0.05 0.01 -0.04 2.71 2.75 1bdeA14 ASP 52 HB3 0.07 0.11 0.09 -0.04 2.70 2.92 1bdeA14 THR 53 H 0.10 0.06 -0.36 -0.55 8.28 7.53 1bdeA14 THR 53 HA 0.04 0.10 0.35 -0.75 4.39 4.13 1bdeA14 THR 53 HB 0.11 0.00 -0.03 -0.04 4.32 4.36 1bdeA14 THR 53 HG23 0.05 0.02 0.01 -0.04 1.22 1.27 1bdeA14 TRP 54 H 0.25 0.50 -0.23 -0.55 7.97 7.94 1bdeA14 TRP 54 HA 0.01 0.12 0.56 -0.75 4.62 4.56 1bdeA14 TRP 54 HB2 0.01 0.01 0.11 -0.04 3.23 3.32 1bdeA14 TRP 54 HB3 0.01 0.16 0.28 -0.04 3.23 3.64 1bdeA14 TRP 54 HD1 0.01 -0.01 0.05 -0.04 7.22 7.23 1bdeA14 TRP 54 HE1 0.00 0.03 -0.02 -0.04 10.20 10.18 1bdeA14 TRP 54 HE3 0.00 0.01 0.04 -0.04 7.59 7.60 1bdeA14 TRP 54 HZ2 0.00 0.03 -0.02 -0.04 7.44 7.41 1bdeA14 TRP 54 HZ3 0.00 0.02 -0.00 -0.04 7.13 7.11 1bdeA14 TRP 54 HH2 0.00 0.03 -0.01 -0.04 7.19 7.18 1bdeA14 ALA 55 H 0.04 0.32 0.08 -0.55 8.40 8.30 1bdeA14 ALA 55 HA -0.83 0.04 0.37 -0.75 4.34 3.17 1bdeA14 ALA 55 HB3 -0.10 0.03 0.08 -0.04 1.41 1.38 1bdeA14 GLY 56 H -0.08 0.55 -0.08 -0.55 8.43 8.27 1bdeA14 GLY 56 HA2 -0.09 0.01 0.35 -0.51 4.01 3.76 1bdeA14 GLY 56 HA3 -0.05 0.10 0.29 -0.51 4.01 3.84 1bdeA14 VAL 57 H -0.13 0.34 -0.65 -0.55 8.24 7.25 1bdeA14 VAL 57 HA -0.08 0.08 0.89 -0.75 4.13 4.27 1bdeA14 VAL 57 HB -0.00 0.19 0.24 -0.04 2.12 2.52 1bdeA14 VAL 57 HG13 0.00 -0.03 0.02 -0.04 0.97 0.93 1bdeA14 VAL 57 HG23 0.00 -0.03 0.01 -0.04 0.95 0.89 1bdeA14 GLU 58 H -0.44 0.68 0.16 -0.55 8.60 8.46 1bdeA14 GLU 58 HA -0.25 0.05 0.54 -0.75 4.29 3.88 1bdeA14 GLU 58 HB2 -1.65 0.05 0.08 -0.04 2.09 0.52 1bdeA14 GLU 58 HB3 -0.80 0.04 0.06 -0.04 1.99 1.24 1bdeA14 GLU 58 HG2 -0.29 -0.00 0.06 -0.04 2.34 2.07 1bdeA14 GLU 58 HG3 -0.59 -0.00 0.00 -0.04 2.34 1.71 1bdeA14 ALA 59 H -0.28 0.52 -0.21 -0.55 8.40 7.89 1bdeA14 ALA 59 HA -0.14 0.05 0.40 -0.75 4.34 3.90 1bdeA14 ALA 59 HB3 -0.13 0.03 0.03 -0.04 1.41 1.30 1bdeA14 ILE 60 H -0.12 0.22 -0.35 -0.55 8.25 7.45 1bdeA14 ILE 60 HA -0.07 0.12 0.62 -0.75 4.18 4.09 1bdeA14 ILE 60 HB -0.05 -0.03 0.04 -0.04 1.89 1.80 1bdeA14 ILE 60 HG12 -0.07 0.19 0.30 -0.04 1.49 1.88 1bdeA14 ILE 60 HG13 -0.07 0.11 0.23 -0.04 1.21 1.44 1bdeA14 ILE 60 HG23 -0.05 0.03 0.06 -0.04 0.93 0.93 1bdeA14 ILE 60 HD13 -0.04 -0.02 0.03 -0.04 0.88 0.81 1bdeA14 ILE 61 H -0.10 0.55 -0.11 -0.55 8.25 8.04 1bdeA14 ILE 61 HA -0.07 0.00 0.41 -0.75 4.18 3.77 1bdeA14 ILE 61 HB -0.10 0.11 0.36 -0.04 1.89 2.21 1bdeA14 ILE 61 HG12 -0.02 -0.06 0.07 -0.04 1.49 1.44 1bdeA14 ILE 61 HG13 -0.04 0.05 0.13 -0.04 1.21 1.30 1bdeA14 ILE 61 HG23 -0.04 -0.00 -0.07 -0.04 0.93 0.78 1bdeA14 ILE 61 HD13 0.01 -0.02 -0.07 -0.04 0.88 0.76 1bdeA14 ARG 62 H -0.11 0.56 -0.40 -0.55 8.46 7.96 1bdeA14 ARG 62 HA -0.08 -0.02 0.37 -0.75 4.34 3.86 1bdeA14 ARG 62 HB2 -0.09 0.15 0.18 -0.04 1.90 2.09 1bdeA14 ARG 62 HB3 -0.08 0.19 0.06 -0.04 1.80 1.93 1bdeA14 ARG 62 HG2 -0.05 -0.06 0.07 -0.04 1.67 1.58 1bdeA14 ARG 62 HG3 -0.04 -0.02 0.05 -0.04 1.67 1.62 1bdeA14 ARG 62 HD2 -0.05 0.00 -0.05 -0.04 3.22 3.09 1bdeA14 ARG 62 HD3 -0.03 -0.03 -0.00 -0.04 3.22 3.12 1bdeA14 ILE 63 H -0.09 0.37 -0.65 -0.55 8.25 7.33 1bdeA14 ILE 63 HA -0.11 0.06 0.70 -0.75 4.18 4.07 1bdeA14 ILE 63 HB -0.07 0.07 0.08 -0.04 1.89 1.94 1bdeA14 ILE 63 HG12 -0.07 0.24 0.21 -0.04 1.49 1.82 1bdeA14 ILE 63 HG13 -0.05 -0.04 0.06 -0.04 1.21 1.13 1bdeA14 ILE 63 HG23 -0.05 -0.02 0.05 -0.04 0.93 0.86 1bdeA14 ILE 63 HD13 -0.06 -0.05 -0.23 -0.04 0.88 0.50 1bdeA14 LEU 64 H -0.11 0.51 0.06 -0.55 8.37 8.28 1bdeA14 LEU 64 HA -0.10 0.05 0.52 -0.75 4.35 4.07 1bdeA14 LEU 64 HB2 -0.06 -0.03 0.10 -0.04 1.64 1.61 1bdeA14 LEU 64 HB3 -0.07 0.05 0.10 -0.04 1.64 1.68 1bdeA14 LEU 64 HG -0.08 0.16 0.19 -0.04 1.64 1.87 1bdeA14 LEU 64 HD13 -0.06 -0.01 -0.27 -0.04 0.93 0.54 1bdeA14 LEU 64 HD23 -0.04 -0.01 0.01 -0.04 0.89 0.81 1bdeA14 GLN 65 H -0.21 0.60 -0.20 -0.55 8.47 8.11 1bdeA14 GLN 65 HA -0.36 0.10 0.59 -0.75 4.36 3.94 1bdeA14 GLN 65 HB2 -0.21 -0.01 0.03 -0.04 2.15 1.92 1bdeA14 GLN 65 HB3 -0.16 0.04 0.05 -0.04 2.02 1.91 1bdeA14 GLN 65 HG2 -0.32 0.09 0.13 -0.04 2.40 2.25 1bdeA14 GLN 65 HG3 -0.38 -0.02 -0.10 -0.04 2.39 1.84 1bdeA14 GLN 65 HE21 0.05 -0.03 -0.04 -0.04 6.97 6.92 1bdeA14 GLN 65 HE22 0.18 -0.01 -0.03 -0.04 7.69 7.79 1bdeA14 GLN 66 H -0.40 0.42 -0.08 -0.55 8.47 7.86 1bdeA14 GLN 66 HA -0.59 0.02 0.37 -0.75 4.36 3.40 1bdeA14 GLN 66 HB2 -0.16 0.06 0.36 -0.04 2.15 2.36 1bdeA14 GLN 66 HB3 -0.08 -0.04 0.05 -0.04 2.02 1.91 1bdeA14 GLN 66 HG2 0.02 -0.07 0.09 -0.04 2.40 2.41 1bdeA14 GLN 66 HG3 -0.11 0.09 0.19 -0.04 2.39 2.52 1bdeA14 GLN 66 HE21 -0.00 -0.02 0.00 -0.04 6.97 6.90 1bdeA14 GLN 66 HE22 0.02 -0.02 0.02 -0.04 7.69 7.67 1bdeA14 LEU 67 H -0.23 0.50 -0.50 -0.55 8.37 7.59 1bdeA14 LEU 67 HA -0.03 0.07 0.68 -0.75 4.35 4.31 1bdeA14 LEU 67 HB2 -0.09 0.11 0.14 -0.04 1.64 1.76 1bdeA14 LEU 67 HB3 -0.04 -0.07 0.05 -0.04 1.64 1.54 1bdeA14 LEU 67 HG -0.08 0.07 0.11 -0.04 1.64 1.70 1bdeA14 LEU 67 HD13 -0.04 -0.03 -0.03 -0.04 0.93 0.80 1bdeA14 LEU 67 HD23 -0.02 -0.01 -0.01 -0.04 0.89 0.81 1bdeA14 LEU 68 H -0.20 0.41 -0.23 -0.55 8.37 7.80 1bdeA14 LEU 68 HA -0.03 -0.02 0.47 -0.75 4.35 4.03 1bdeA14 LEU 68 HB2 -0.08 0.03 0.23 -0.04 1.64 1.79 1bdeA14 LEU 68 HB3 -0.14 0.04 0.33 -0.04 1.64 1.83 1bdeA14 LEU 68 HG 0.11 0.00 -0.10 -0.04 1.64 1.61 1bdeA14 LEU 68 HD13 -0.17 -0.03 0.11 -0.04 0.93 0.80 1bdeA14 LEU 68 HD23 0.00 -0.02 0.01 -0.04 0.89 0.84 1bdeA14 PHE 69 H -0.10 0.36 -0.77 -0.55 8.34 7.29 1bdeA14 PHE 69 HA 0.13 0.04 0.53 -0.75 4.62 4.56 1bdeA14 PHE 69 HB2 0.03 0.26 0.11 -0.04 3.15 3.51 1bdeA14 PHE 69 HB3 0.03 -0.08 0.01 -0.04 3.06 2.99 1bdeA14 PHE 69 HD2 0.01 -0.03 -0.11 -0.04 7.28 7.11 1bdeA14 PHE 69 HE2 -0.01 -0.03 -0.07 -0.04 7.38 7.23 1bdeA14 PHE 69 HZ -0.01 -0.03 -0.08 -0.04 7.32 7.15 1bdeA14 ILE 70 H 0.16 0.34 -0.27 -0.55 8.25 7.93 1bdeA14 ILE 70 HA 0.13 0.01 0.37 -0.75 4.18 3.95 1bdeA14 ILE 70 HB 0.08 0.14 0.18 -0.04 1.89 2.25 1bdeA14 ILE 70 HG12 0.06 0.14 0.39 -0.04 1.49 2.03 1bdeA14 ILE 70 HG13 0.04 -0.06 0.12 -0.04 1.21 1.26 1bdeA14 ILE 70 HG23 0.05 -0.02 -0.03 -0.04 0.93 0.90 1bdeA14 ILE 70 HD13 0.09 -0.04 0.03 -0.04 0.88 0.92 1bdeA14 HIS 71 H 0.28 0.36 -0.26 -0.55 8.41 8.24 1bdeA14 HIS 71 HA 0.01 0.01 0.42 -0.75 4.63 4.32 1bdeA14 HIS 71 HB2 0.04 -0.03 0.14 -0.04 3.26 3.37 1bdeA14 HIS 71 HB3 0.06 0.06 0.14 -0.04 3.20 3.41 1bdeA14 HIS 71 HD2 0.05 -0.03 0.00 -0.04 6.97 6.94 1bdeA14 HIS 71 HE1 0.21 -0.01 0.01 -0.04 7.75 7.91 1bdeA14 PHE 72 H 0.29 0.51 -0.54 -0.55 8.34 8.04 1bdeA14 PHE 72 HA -0.37 -0.02 0.70 -0.75 4.62 4.18 1bdeA14 PHE 72 HB2 -0.07 -0.01 0.11 -0.04 3.15 3.14 1bdeA14 PHE 72 HB3 -0.01 0.18 0.11 -0.04 3.06 3.30 1bdeA14 PHE 72 HD2 -0.08 0.02 -0.08 -0.04 7.28 7.10 1bdeA14 PHE 72 HE2 -0.05 0.00 0.00 -0.04 7.38 7.30 1bdeA14 PHE 72 HZ -0.05 -0.00 0.01 -0.04 7.32 7.25 1bdeA14 ARG 73 H 0.10 0.39 -0.14 -0.55 8.46 8.26 1bdeA14 ARG 73 HA 0.03 0.11 0.58 -0.75 4.34 4.31 1bdeA14 ARG 73 HB2 0.06 0.05 0.11 -0.04 1.90 2.08 1bdeA14 ARG 73 HB3 0.05 -0.02 0.07 -0.04 1.80 1.85 1bdeA14 ARG 73 HG2 0.17 -0.01 -0.17 -0.04 1.67 1.62 1bdeA14 ARG 73 HG3 0.18 0.23 -0.07 -0.04 1.67 1.97 1bdeA14 ARG 73 HD2 0.11 -0.02 -0.07 -0.04 3.22 3.20 1bdeA14 ARG 73 HD3 0.08 -0.01 -0.04 -0.04 3.22 3.21 1bdeA14 ILE 74 H -0.09 0.28 -0.26 -0.55 8.25 7.63 1bdeA14 ILE 74 HA -0.23 0.16 0.68 -0.75 4.18 4.03 1bdeA14 ILE 74 HB -0.05 0.07 0.14 -0.04 1.89 2.01 1bdeA14 ILE 74 HG12 0.02 -0.04 -0.06 -0.04 1.49 1.37 1bdeA14 ILE 74 HG13 -0.00 0.01 -0.01 -0.04 1.21 1.16 1bdeA14 ILE 74 HG23 -0.07 -0.01 -0.05 -0.04 0.93 0.75 1bdeA14 ILE 74 HD13 0.00 0.06 -0.24 -0.04 0.88 0.66 1bdeA14 GLY 75 H -0.28 0.66 0.19 -0.55 8.43 8.46 1bdeA14 GLY 75 HA2 -0.29 0.03 0.45 -0.51 4.01 3.69 1bdeA14 GLY 75 HA3 -0.24 0.07 0.44 -0.51 4.01 3.78 1bdeA14 CYS 76 H -0.46 0.20 0.03 -0.55 8.50 7.72 1bdeA14 CYS 76 HA -0.25 0.01 0.34 -0.75 4.58 3.93 1bdeA14 CYS 76 HB2 -0.72 0.37 0.10 -0.04 2.97 2.68 1bdeA14 CYS 76 HB3 -0.43 -0.03 0.09 -0.04 2.97 2.56 1bdeA14 ARG 77 H -0.27 0.05 -1.24 -0.55 8.46 6.45 1bdeA14 ARG 77 HA -0.08 0.10 0.73 -0.75 4.34 4.33 1bdeA14 ARG 77 HB2 -0.09 -0.06 -0.09 -0.04 1.90 1.61 1bdeA14 ARG 77 HB3 -0.12 0.14 0.00 -0.04 1.80 1.78 1bdeA14 ARG 77 HG2 -0.02 -0.03 0.04 -0.04 1.67 1.62 1bdeA14 ARG 77 HG3 -0.03 -0.07 0.09 -0.04 1.67 1.62 1bdeA14 ARG 77 HD2 -0.02 0.13 0.09 -0.04 3.22 3.38 1bdeA14 ARG 77 HD3 -0.00 -0.10 0.04 -0.04 3.22 3.11 1bdeA14 HIS 78 H -0.19 0.43 -0.01 -0.55 8.41 8.10 1bdeA14 HIS 78 HA -0.03 -0.02 0.44 -0.75 4.63 4.27 1bdeA14 HIS 78 HB2 -0.05 0.16 0.35 -0.04 3.26 3.68 1bdeA14 HIS 78 HB3 -0.03 -0.15 0.05 -0.04 3.20 3.02 1bdeA14 HIS 78 HD2 -0.02 -0.02 0.03 -0.04 6.97 6.93 1bdeA14 HIS 78 HE1 -0.01 -0.07 -0.08 -0.04 7.75 7.55 1bdeA14 SER 79 H 0.07 0.44 0.19 -0.55 8.46 8.61 1bdeA14 SER 79 HA 0.00 0.11 0.20 -0.75 4.49 4.05 1bdeA14 SER 79 HB2 0.01 0.34 0.42 -0.04 3.95 4.68 1bdeA14 SER 79 HB3 0.01 -0.16 -0.20 -0.04 3.93 3.53 1bdeA14 ARG 80 H -0.00 0.18 0.05 -0.55 8.46 8.13 1bdeA14 ARG 80 HA -0.00 0.15 0.50 -0.75 4.34 4.24 1bdeA14 ARG 80 HB2 -0.01 -0.02 0.14 -0.04 1.90 1.97 1bdeA14 ARG 80 HB3 -0.01 0.05 0.16 -0.04 1.80 1.96 1bdeA14 ARG 80 HG2 -0.01 0.01 0.03 -0.04 1.67 1.66 1bdeA14 ARG 80 HG3 -0.01 0.04 0.01 -0.04 1.67 1.67 1bdeA14 ARG 80 HD2 -0.01 -0.05 -0.19 -0.04 3.22 2.92 1bdeA14 ARG 80 HD3 -0.01 0.00 0.02 -0.04 3.22 3.19 1bdeA14 ILE 81 H 0.01 0.62 -0.27 -0.55 8.25 8.06 1bdeA14 ILE 81 HA -0.02 0.03 0.22 -0.75 4.18 3.65 1bdeA14 ILE 81 HB -0.01 0.11 -0.08 -0.04 1.89 1.87 1bdeA14 ILE 81 HG12 0.00 -0.05 -0.10 -0.04 1.49 1.31 1bdeA14 ILE 81 HG13 0.00 -0.01 -0.04 -0.04 1.21 1.13 1bdeA14 ILE 81 HG23 -0.01 -0.01 0.07 -0.04 0.93 0.94 1bdeA14 ILE 81 HD13 0.03 0.01 0.06 -0.04 0.88 0.93 1bdeA14 GLY 82 H -0.02 -0.02 -0.49 -0.55 8.43 7.35 1bdeA14 GLY 82 HA2 -0.02 0.22 0.57 -0.51 4.01 4.27 1bdeA14 GLY 82 HA3 -0.02 0.05 0.03 -0.51 4.01 3.57