============================================================================= 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 5.132 -2.617 2.053 -99.200 -91.000 TRP 5 1.040 0.417 6.367 2.614 -99.200 -91.000 TRP6 5 1.020 1.619 8.348 2.485 -99.200 -91.000 PHE 20 1.000 16.314 13.177 -7.470 -99.200 -91.000 HIS 22 0.900 17.210 21.372 -13.943 -99.200 -91.000 PHE 23 1.000 22.797 19.741 -9.768 -99.200 -91.000 HIS 29 0.900 23.782 19.139 -21.906 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1bdeA2 TYR 50 H 0.23 0.16 0.01 -0.55 8.29 8.14 1bdeA2 TYR 50 HA 0.05 0.01 0.16 -0.75 4.56 4.02 1bdeA2 TYR 50 HB2 0.01 -0.01 0.01 -0.04 3.06 3.03 1bdeA2 TYR 50 HB3 0.03 -0.01 -0.06 -0.04 2.98 2.90 1bdeA2 TYR 50 HD2 0.00 -0.01 0.01 -0.04 7.15 7.11 1bdeA2 TYR 50 HE2 -0.00 0.02 0.00 -0.04 6.85 6.83 1bdeA2 GLY 51 H 0.28 0.20 0.10 -0.55 8.43 8.46 1bdeA2 GLY 51 HA2 0.14 0.14 0.51 -0.51 4.01 4.30 1bdeA2 GLY 51 HA3 0.24 0.04 0.37 -0.51 4.01 4.15 1bdeA2 ASP 52 H 0.07 0.22 0.20 -0.55 8.40 8.35 1bdeA2 ASP 52 HA 0.03 0.12 0.36 -0.75 4.63 4.38 1bdeA2 ASP 52 HB2 0.01 -0.07 0.13 -0.04 2.71 2.74 1bdeA2 ASP 52 HB3 -0.00 0.08 0.01 -0.04 2.70 2.74 1bdeA2 THR 53 H -0.01 0.08 -0.22 -0.55 8.28 7.58 1bdeA2 THR 53 HA -0.09 0.13 0.48 -0.75 4.39 4.15 1bdeA2 THR 53 HB -0.33 0.07 -0.01 -0.04 4.32 4.00 1bdeA2 THR 53 HG23 -0.10 0.02 0.02 -0.04 1.22 1.12 1bdeA2 TRP 54 H 0.07 0.10 -0.12 -0.55 7.97 7.46 1bdeA2 TRP 54 HA 0.01 0.09 0.47 -0.75 4.62 4.43 1bdeA2 TRP 54 HB2 0.04 -0.04 0.23 -0.04 3.23 3.42 1bdeA2 TRP 54 HB3 0.04 0.02 0.00 -0.04 3.23 3.25 1bdeA2 TRP 54 HD1 0.03 -0.06 0.07 -0.04 7.22 7.22 1bdeA2 TRP 54 HE1 0.01 0.04 0.01 -0.04 10.20 10.23 1bdeA2 TRP 54 HE3 0.02 -0.04 0.08 -0.04 7.59 7.61 1bdeA2 TRP 54 HZ2 0.01 0.03 -0.00 -0.04 7.44 7.44 1bdeA2 TRP 54 HZ3 0.01 0.02 0.00 -0.04 7.13 7.12 1bdeA2 TRP 54 HH2 0.01 0.03 -0.00 -0.04 7.19 7.19 1bdeA2 ALA 55 H 0.22 0.68 -0.17 -0.55 8.40 8.58 1bdeA2 ALA 55 HA 0.09 0.04 0.38 -0.75 4.34 4.10 1bdeA2 ALA 55 HB3 0.01 0.00 -0.10 -0.04 1.41 1.28 1bdeA2 GLY 56 H 0.04 0.40 -0.32 -0.55 8.43 8.01 1bdeA2 GLY 56 HA2 -0.00 0.00 0.35 -0.51 4.01 3.86 1bdeA2 GLY 56 HA3 -0.01 0.15 0.36 -0.51 4.01 4.00 1bdeA2 VAL 57 H 0.01 0.55 -0.35 -0.55 8.24 7.90 1bdeA2 VAL 57 HA -0.02 0.05 0.76 -0.75 4.13 4.17 1bdeA2 VAL 57 HB -0.08 0.13 0.22 -0.04 2.12 2.34 1bdeA2 VAL 57 HG13 -0.05 -0.02 -0.04 -0.04 0.97 0.83 1bdeA2 VAL 57 HG23 -0.12 -0.02 0.05 -0.04 0.95 0.81 1bdeA2 GLU 58 H 0.12 0.74 0.06 -0.55 8.60 8.98 1bdeA2 GLU 58 HA 0.10 0.01 0.46 -0.75 4.29 4.11 1bdeA2 GLU 58 HB2 0.14 0.10 0.21 -0.04 2.09 2.50 1bdeA2 GLU 58 HB3 0.10 -0.04 0.05 -0.04 1.99 2.05 1bdeA2 GLU 58 HG2 0.23 -0.03 0.06 -0.04 2.34 2.55 1bdeA2 GLU 58 HG3 0.46 0.05 0.14 -0.04 2.34 2.95 1bdeA2 ALA 59 H 0.04 0.43 -0.53 -0.55 8.40 7.79 1bdeA2 ALA 59 HA 0.01 0.04 0.50 -0.75 4.34 4.13 1bdeA2 ALA 59 HB3 -0.00 0.03 0.06 -0.04 1.41 1.45 1bdeA2 ILE 60 H 0.00 0.28 -0.24 -0.55 8.25 7.75 1bdeA2 ILE 60 HA -0.02 0.10 0.72 -0.75 4.18 4.23 1bdeA2 ILE 60 HB -0.02 -0.05 0.06 -0.04 1.89 1.84 1bdeA2 ILE 60 HG12 -0.02 0.17 0.27 -0.04 1.49 1.87 1bdeA2 ILE 60 HG13 -0.01 0.12 0.29 -0.04 1.21 1.57 1bdeA2 ILE 60 HG23 -0.02 0.04 0.06 -0.04 0.93 0.97 1bdeA2 ILE 60 HD13 -0.03 -0.02 0.01 -0.04 0.88 0.80 1bdeA2 ILE 61 H 0.00 0.79 0.06 -0.55 8.25 8.55 1bdeA2 ILE 61 HA -0.02 0.02 0.40 -0.75 4.18 3.82 1bdeA2 ILE 61 HB 0.03 0.29 0.19 -0.04 1.89 2.36 1bdeA2 ILE 61 HG12 0.03 -0.02 -0.00 -0.04 1.49 1.47 1bdeA2 ILE 61 HG13 0.01 -0.02 0.05 -0.04 1.21 1.21 1bdeA2 ILE 61 HG23 0.04 0.01 -0.08 -0.04 0.93 0.86 1bdeA2 ILE 61 HD13 -0.01 0.00 -0.00 -0.04 0.88 0.83 1bdeA2 ARG 62 H -0.01 0.19 -0.86 -0.55 8.46 7.23 1bdeA2 ARG 62 HA -0.02 0.04 0.41 -0.75 4.34 4.01 1bdeA2 ARG 62 HB2 0.00 0.23 0.21 -0.04 1.90 2.31 1bdeA2 ARG 62 HB3 -0.01 0.02 0.10 -0.04 1.80 1.86 1bdeA2 ARG 62 HG2 0.01 -0.06 0.00 -0.04 1.67 1.59 1bdeA2 ARG 62 HG3 0.02 -0.01 0.06 -0.04 1.67 1.70 1bdeA2 ARG 62 HD2 0.01 0.03 0.01 -0.04 3.22 3.24 1bdeA2 ARG 62 HD3 0.01 -0.01 0.02 -0.04 3.22 3.20 1bdeA2 ILE 63 H -0.04 0.35 -0.06 -0.55 8.25 7.96 1bdeA2 ILE 63 HA -0.07 0.05 0.50 -0.75 4.18 3.91 1bdeA2 ILE 63 HB -0.04 -0.01 0.03 -0.04 1.89 1.83 1bdeA2 ILE 63 HG12 -0.02 -0.01 0.09 -0.04 1.49 1.51 1bdeA2 ILE 63 HG13 -0.03 0.15 0.26 -0.04 1.21 1.55 1bdeA2 ILE 63 HG23 -0.02 0.01 0.06 -0.04 0.93 0.93 1bdeA2 ILE 63 HD13 -0.03 -0.05 0.09 -0.04 0.88 0.84 1bdeA2 LEU 64 H -0.07 0.46 -0.29 -0.55 8.37 7.92 1bdeA2 LEU 64 HA -0.08 0.03 0.47 -0.75 4.35 4.02 1bdeA2 LEU 64 HB2 -0.05 0.02 0.08 -0.04 1.64 1.66 1bdeA2 LEU 64 HB3 -0.06 0.09 0.14 -0.04 1.64 1.76 1bdeA2 LEU 64 HG -0.06 0.02 -0.15 -0.04 1.64 1.41 1bdeA2 LEU 64 HD13 -0.04 -0.01 0.05 -0.04 0.93 0.88 1bdeA2 LEU 64 HD23 -0.03 -0.01 -0.02 -0.04 0.89 0.79 1bdeA2 GLN 65 H -0.18 0.44 -0.33 -0.55 8.47 7.86 1bdeA2 GLN 65 HA -0.35 0.06 0.59 -0.75 4.36 3.91 1bdeA2 GLN 65 HB2 -0.20 0.22 0.27 -0.04 2.15 2.39 1bdeA2 GLN 65 HB3 -0.47 -0.04 0.03 -0.04 2.02 1.49 1bdeA2 GLN 65 HG2 0.03 -0.03 0.02 -0.04 2.40 2.38 1bdeA2 GLN 65 HG3 -0.02 -0.04 0.04 -0.04 2.39 2.33 1bdeA2 GLN 65 HE21 -0.01 -0.09 0.05 -0.04 6.97 6.89 1bdeA2 GLN 65 HE22 0.02 -0.04 0.00 -0.04 7.69 7.63 1bdeA2 GLN 66 H -0.39 0.66 0.02 -0.55 8.47 8.22 1bdeA2 GLN 66 HA -0.53 0.01 0.37 -0.75 4.36 3.46 1bdeA2 GLN 66 HB2 -0.14 0.04 0.28 -0.04 2.15 2.29 1bdeA2 GLN 66 HB3 -0.04 -0.04 0.05 -0.04 2.02 1.95 1bdeA2 GLN 66 HG2 0.07 -0.05 0.06 -0.04 2.40 2.45 1bdeA2 GLN 66 HG3 -0.10 0.13 0.14 -0.04 2.39 2.52 1bdeA2 GLN 66 HE21 0.02 -0.02 -0.02 -0.04 6.97 6.91 1bdeA2 GLN 66 HE22 0.04 -0.01 0.00 -0.04 7.69 7.68 1bdeA2 LEU 67 H -0.20 0.63 -0.34 -0.55 8.37 7.91 1bdeA2 LEU 67 HA -0.01 0.03 0.68 -0.75 4.35 4.30 1bdeA2 LEU 67 HB2 -0.07 0.09 0.13 -0.04 1.64 1.75 1bdeA2 LEU 67 HB3 -0.02 -0.05 0.05 -0.04 1.64 1.58 1bdeA2 LEU 67 HG -0.06 0.10 0.10 -0.04 1.64 1.74 1bdeA2 LEU 67 HD13 -0.03 -0.03 -0.05 -0.04 0.93 0.78 1bdeA2 LEU 67 HD23 -0.00 -0.01 -0.00 -0.04 0.89 0.83 1bdeA2 LEU 68 H -0.19 0.47 -0.22 -0.55 8.37 7.89 1bdeA2 LEU 68 HA 0.03 -0.01 0.46 -0.75 4.35 4.07 1bdeA2 LEU 68 HB2 -0.15 0.19 0.35 -0.04 1.64 1.99 1bdeA2 LEU 68 HB3 0.06 -0.05 0.01 -0.04 1.64 1.63 1bdeA2 LEU 68 HG -0.02 -0.06 0.13 -0.04 1.64 1.65 1bdeA2 LEU 68 HD13 -0.05 -0.01 0.05 -0.04 0.93 0.89 1bdeA2 LEU 68 HD23 -0.01 -0.02 0.02 -0.04 0.89 0.84 1bdeA2 PHE 69 H -0.14 0.38 -0.70 -0.55 8.34 7.34 1bdeA2 PHE 69 HA 0.10 0.02 0.50 -0.75 4.62 4.49 1bdeA2 PHE 69 HB2 0.06 0.25 0.18 -0.04 3.15 3.60 1bdeA2 PHE 69 HB3 0.07 -0.08 0.02 -0.04 3.06 3.03 1bdeA2 PHE 69 HD2 0.02 -0.04 -0.08 -0.04 7.28 7.14 1bdeA2 PHE 69 HE2 0.00 -0.03 -0.06 -0.04 7.38 7.26 1bdeA2 PHE 69 HZ 0.00 -0.02 -0.06 -0.04 7.32 7.20 1bdeA2 ILE 70 H 0.16 0.47 0.03 -0.55 8.25 8.35 1bdeA2 ILE 70 HA 0.13 -0.03 0.38 -0.75 4.18 3.91 1bdeA2 ILE 70 HB 0.07 0.11 0.32 -0.04 1.89 2.35 1bdeA2 ILE 70 HG12 0.04 -0.02 0.05 -0.04 1.49 1.52 1bdeA2 ILE 70 HG13 0.07 -0.05 0.08 -0.04 1.21 1.26 1bdeA2 ILE 70 HG23 0.05 -0.02 -0.09 -0.04 0.93 0.83 1bdeA2 ILE 70 HD13 0.09 -0.00 0.03 -0.04 0.88 0.95 1bdeA2 HIS 71 H 0.21 0.51 -0.38 -0.55 8.41 8.20 1bdeA2 HIS 71 HA 0.03 -0.00 0.39 -0.75 4.63 4.30 1bdeA2 HIS 71 HB2 0.04 -0.02 0.11 -0.04 3.26 3.35 1bdeA2 HIS 71 HB3 0.10 0.30 0.14 -0.04 3.20 3.70 1bdeA2 HIS 71 HD2 0.02 -0.01 0.00 -0.04 6.97 6.94 1bdeA2 HIS 71 HE1 0.13 -0.01 -0.07 -0.04 7.75 7.76 1bdeA2 PHE 72 H 0.42 0.48 -0.17 -0.55 8.34 8.52 1bdeA2 PHE 72 HA -0.00 -0.00 0.41 -0.75 4.62 4.27 1bdeA2 PHE 72 HB2 0.20 0.01 0.17 -0.04 3.15 3.49 1bdeA2 PHE 72 HB3 0.11 0.18 0.14 -0.04 3.06 3.45 1bdeA2 PHE 72 HD2 0.06 0.01 -0.01 -0.04 7.28 7.30 1bdeA2 PHE 72 HE2 0.02 -0.00 0.01 -0.04 7.38 7.37 1bdeA2 PHE 72 HZ 0.01 0.00 0.02 -0.04 7.32 7.31 1bdeA2 ARG 73 H 0.09 0.44 -0.57 -0.55 8.46 7.88 1bdeA2 ARG 73 HA -0.09 0.04 0.64 -0.75 4.34 4.17 1bdeA2 ARG 73 HB2 0.05 0.14 0.19 -0.04 1.90 2.24 1bdeA2 ARG 73 HB3 0.04 -0.05 0.06 -0.04 1.80 1.81 1bdeA2 ARG 73 HG2 0.18 -0.05 -0.15 -0.04 1.67 1.61 1bdeA2 ARG 73 HG3 0.18 0.25 0.00 -0.04 1.67 2.06 1bdeA2 ARG 73 HD2 0.11 -0.02 -0.03 -0.04 3.22 3.24 1bdeA2 ARG 73 HD3 0.10 -0.02 -0.04 -0.04 3.22 3.22 1bdeA2 ILE 74 H -0.05 0.69 0.11 -0.55 8.25 8.46 1bdeA2 ILE 74 HA -0.02 -0.00 0.36 -0.75 4.18 3.76 1bdeA2 ILE 74 HB -0.14 0.11 0.27 -0.04 1.89 2.09 1bdeA2 ILE 74 HG12 -0.05 -0.03 0.02 -0.04 1.49 1.38 1bdeA2 ILE 74 HG13 -0.01 0.06 0.00 -0.04 1.21 1.22 1bdeA2 ILE 74 HG23 -0.26 -0.02 -0.08 -0.04 0.93 0.54 1bdeA2 ILE 74 HD13 -0.01 -0.03 -0.09 -0.04 0.88 0.71 1bdeA2 GLY 75 H -0.26 0.42 -0.38 -0.55 8.43 7.67 1bdeA2 GLY 75 HA2 -0.14 0.08 0.47 -0.51 4.01 3.91 1bdeA2 GLY 75 HA3 -0.23 0.02 0.24 -0.51 4.01 3.53 1bdeA2 CYS 76 H -0.34 0.39 -0.12 -0.55 8.50 7.88 1bdeA2 CYS 76 HA -0.17 0.01 0.32 -0.75 4.58 3.98 1bdeA2 CYS 76 HB2 -0.48 0.09 0.23 -0.04 2.97 2.77 1bdeA2 CYS 76 HB3 -0.20 0.00 0.31 -0.04 2.97 3.04 1bdeA2 ARG 77 H -0.05 0.67 0.04 -0.55 8.46 8.57 1bdeA2 ARG 77 HA -0.05 -0.02 0.36 -0.75 4.34 3.88 1bdeA2 ARG 77 HB2 0.09 0.22 0.06 -0.04 1.90 2.23 1bdeA2 ARG 77 HB3 -0.05 -0.02 -0.06 -0.04 1.80 1.63 1bdeA2 ARG 77 HG2 0.00 -0.04 -0.00 -0.04 1.67 1.59 1bdeA2 ARG 77 HG3 -0.03 -0.02 0.06 -0.04 1.67 1.64 1bdeA2 ARG 77 HD2 -0.03 -0.04 0.04 -0.04 3.22 3.15 1bdeA2 ARG 77 HD3 -0.00 0.06 0.06 -0.04 3.22 3.30 1bdeA2 HIS 78 H 0.14 0.30 -0.78 -0.55 8.41 7.53 1bdeA2 HIS 78 HA -0.04 0.08 0.78 -0.75 4.63 4.70 1bdeA2 HIS 78 HB2 -0.07 0.21 0.15 -0.04 3.26 3.52 1bdeA2 HIS 78 HB3 -0.04 -0.11 0.15 -0.04 3.20 3.16 1bdeA2 HIS 78 HD2 -0.03 -0.05 0.03 -0.04 6.97 6.88 1bdeA2 HIS 78 HE1 -0.03 -0.07 -0.04 -0.04 7.75 7.57 1bdeA2 SER 79 H -0.01 0.53 -0.05 -0.55 8.46 8.39 1bdeA2 SER 79 HA -0.01 0.10 0.84 -0.75 4.49 4.67 1bdeA2 SER 79 HB2 -0.03 -0.01 -0.06 -0.04 3.95 3.81 1bdeA2 SER 79 HB3 -0.06 -0.01 -0.07 -0.04 3.93 3.75 1bdeA2 ARG 80 H -0.04 0.27 -0.22 -0.55 8.46 7.92 1bdeA2 ARG 80 HA -0.03 0.12 0.90 -0.75 4.34 4.58 1bdeA2 ARG 80 HB2 -0.05 0.05 -0.03 -0.04 1.90 1.83 1bdeA2 ARG 80 HB3 -0.04 0.05 0.16 -0.04 1.80 1.93 1bdeA2 ARG 80 HG2 -0.03 -0.02 0.02 -0.04 1.67 1.60 1bdeA2 ARG 80 HG3 -0.02 -0.07 -0.01 -0.04 1.67 1.52 1bdeA2 ARG 80 HD2 -0.02 0.01 0.06 -0.04 3.22 3.23 1bdeA2 ARG 80 HD3 -0.03 0.02 0.00 -0.04 3.22 3.17 1bdeA2 ILE 81 H -0.02 0.25 -0.17 -0.55 8.25 7.77 1bdeA2 ILE 81 HA -0.03 0.24 0.82 -0.75 4.18 4.46 1bdeA2 ILE 81 HB -0.02 -0.01 0.04 -0.04 1.89 1.86 1bdeA2 ILE 81 HG12 -0.04 0.11 -0.29 -0.04 1.49 1.23 1bdeA2 ILE 81 HG13 -0.03 -0.07 -0.40 -0.04 1.21 0.68 1bdeA2 ILE 81 HG23 -0.02 -0.00 0.09 -0.04 0.93 0.95 1bdeA2 ILE 81 HD13 -0.02 0.01 -0.04 -0.04 0.88 0.79 1bdeA2 GLY 82 H -0.02 0.13 -0.38 -0.55 8.43 7.62 1bdeA2 GLY 82 HA2 -0.01 0.04 0.14 -0.51 4.01 3.66 1bdeA2 GLY 82 HA3 -0.01 0.13 0.25 -0.51 4.01 3.87