============================================================================= 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 -5.295 2.130 7.690 -99.200 -91.000 TRP 5 1.040 3.332 4.630 1.399 -99.200 -91.000 TRP6 5 1.020 4.964 6.213 0.935 -99.200 -91.000 PHE 20 1.000 16.889 11.838 -8.280 -99.200 -91.000 HIS 22 0.900 17.135 20.688 -13.114 -99.200 -91.000 PHE 23 1.000 21.347 19.482 -8.615 -99.200 -91.000 HIS 29 0.900 23.109 25.230 -19.477 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1bdeA16 TYR 50 H 0.16 0.19 -0.04 -0.55 8.29 8.05 1bdeA16 TYR 50 HA 0.03 -0.07 0.21 -0.75 4.56 3.97 1bdeA16 TYR 50 HB2 0.02 0.02 0.08 -0.04 3.06 3.14 1bdeA16 TYR 50 HB3 0.03 0.02 0.15 -0.04 2.98 3.13 1bdeA16 TYR 50 HD2 0.01 0.00 0.06 -0.04 7.15 7.18 1bdeA16 TYR 50 HE2 0.00 0.01 -0.00 -0.04 6.85 6.83 1bdeA16 GLY 51 H -0.03 -0.02 0.16 -0.55 8.43 8.00 1bdeA16 GLY 51 HA2 -0.01 0.06 0.29 -0.51 4.01 3.84 1bdeA16 GLY 51 HA3 0.15 0.23 0.68 -0.51 4.01 4.56 1bdeA16 ASP 52 H -0.00 0.02 0.21 -0.55 8.40 8.08 1bdeA16 ASP 52 HA 0.01 0.11 0.39 -0.75 4.63 4.38 1bdeA16 ASP 52 HB2 -0.01 -0.04 0.18 -0.04 2.71 2.79 1bdeA16 ASP 52 HB3 -0.01 0.10 0.04 -0.04 2.70 2.79 1bdeA16 THR 53 H 0.01 0.11 -0.10 -0.55 8.28 7.74 1bdeA16 THR 53 HA -0.01 0.08 0.36 -0.75 4.39 4.07 1bdeA16 THR 53 HB 0.04 0.01 -0.00 -0.04 4.32 4.33 1bdeA16 THR 53 HG23 0.02 0.03 0.00 -0.04 1.22 1.23 1bdeA16 TRP 54 H 0.19 0.22 -0.43 -0.55 7.97 7.40 1bdeA16 TRP 54 HA -0.01 0.07 0.46 -0.75 4.62 4.39 1bdeA16 TRP 54 HB2 -0.01 0.01 0.11 -0.04 3.23 3.30 1bdeA16 TRP 54 HB3 -0.01 0.17 0.25 -0.04 3.23 3.60 1bdeA16 TRP 54 HD1 0.01 0.01 0.01 -0.04 7.22 7.21 1bdeA16 TRP 54 HE1 0.01 0.02 -0.04 -0.04 10.20 10.15 1bdeA16 TRP 54 HE3 -0.00 -0.01 0.05 -0.04 7.59 7.60 1bdeA16 TRP 54 HZ2 0.01 0.03 -0.02 -0.04 7.44 7.42 1bdeA16 TRP 54 HZ3 0.01 0.02 -0.02 -0.04 7.13 7.10 1bdeA16 TRP 54 HH2 0.01 0.04 -0.01 -0.04 7.19 7.19 1bdeA16 ALA 55 H -0.06 0.45 0.06 -0.55 8.40 8.30 1bdeA16 ALA 55 HA -0.97 0.02 0.38 -0.75 4.34 3.02 1bdeA16 ALA 55 HB3 -0.14 0.04 0.11 -0.04 1.41 1.37 1bdeA16 GLY 56 H -0.15 0.66 -0.17 -0.55 8.43 8.22 1bdeA16 GLY 56 HA2 -0.13 0.01 0.36 -0.51 4.01 3.74 1bdeA16 GLY 56 HA3 -0.10 0.03 0.28 -0.51 4.01 3.71 1bdeA16 VAL 57 H -0.19 0.49 -0.34 -0.55 8.24 7.65 1bdeA16 VAL 57 HA -0.10 0.01 0.70 -0.75 4.13 3.99 1bdeA16 VAL 57 HB 0.01 0.12 0.25 -0.04 2.12 2.46 1bdeA16 VAL 57 HG13 0.04 -0.02 -0.05 -0.04 0.97 0.90 1bdeA16 VAL 57 HG23 0.01 0.01 0.05 -0.04 0.95 0.98 1bdeA16 GLU 58 H -0.68 0.68 0.06 -0.55 8.60 8.11 1bdeA16 GLU 58 HA -0.23 0.04 0.46 -0.75 4.29 3.80 1bdeA16 GLU 58 HB2 -1.68 0.02 0.11 -0.04 2.09 0.50 1bdeA16 GLU 58 HB3 -0.65 0.07 0.09 -0.04 1.99 1.46 1bdeA16 GLU 58 HG2 -0.13 -0.03 0.00 -0.04 2.34 2.14 1bdeA16 GLU 58 HG3 -0.03 -0.00 0.07 -0.04 2.34 2.33 1bdeA16 ALA 59 H -0.30 0.38 -0.42 -0.55 8.40 7.52 1bdeA16 ALA 59 HA -0.13 0.03 0.42 -0.75 4.34 3.91 1bdeA16 ALA 59 HB3 -0.13 0.08 0.10 -0.04 1.41 1.41 1bdeA16 ILE 60 H -0.12 0.29 -0.22 -0.55 8.25 7.65 1bdeA16 ILE 60 HA -0.07 0.10 0.66 -0.75 4.18 4.12 1bdeA16 ILE 60 HB -0.05 -0.03 0.04 -0.04 1.89 1.81 1bdeA16 ILE 60 HG12 -0.07 0.11 0.18 -0.04 1.49 1.67 1bdeA16 ILE 60 HG13 -0.06 0.16 0.29 -0.04 1.21 1.56 1bdeA16 ILE 60 HG23 -0.05 0.02 0.04 -0.04 0.93 0.89 1bdeA16 ILE 60 HD13 -0.03 -0.02 0.00 -0.04 0.88 0.80 1bdeA16 ILE 61 H -0.08 0.68 0.01 -0.55 8.25 8.31 1bdeA16 ILE 61 HA -0.04 0.03 0.44 -0.75 4.18 3.86 1bdeA16 ILE 61 HB -0.04 0.28 0.21 -0.04 1.89 2.30 1bdeA16 ILE 61 HG12 0.01 -0.02 0.06 -0.04 1.49 1.49 1bdeA16 ILE 61 HG13 -0.00 -0.02 0.03 -0.04 1.21 1.18 1bdeA16 ILE 61 HG23 0.03 0.00 -0.08 -0.04 0.93 0.84 1bdeA16 ILE 61 HD13 0.07 -0.01 -0.01 -0.04 0.88 0.89 1bdeA16 ARG 62 H -0.08 0.42 -0.46 -0.55 8.46 7.78 1bdeA16 ARG 62 HA -0.06 0.03 0.45 -0.75 4.34 4.01 1bdeA16 ARG 62 HB2 -0.08 0.13 0.22 -0.04 1.90 2.13 1bdeA16 ARG 62 HB3 -0.06 -0.04 -0.01 -0.04 1.80 1.65 1bdeA16 ARG 62 HG2 -0.01 -0.06 0.05 -0.04 1.67 1.61 1bdeA16 ARG 62 HG3 -0.05 0.09 0.08 -0.04 1.67 1.75 1bdeA16 ARG 62 HD2 -0.07 -0.00 -0.06 -0.04 3.22 3.05 1bdeA16 ARG 62 HD3 -0.03 -0.03 -0.00 -0.04 3.22 3.12 1bdeA16 ILE 63 H -0.08 0.37 -0.08 -0.55 8.25 7.90 1bdeA16 ILE 63 HA -0.11 0.05 0.52 -0.75 4.18 3.89 1bdeA16 ILE 63 HB -0.06 -0.01 0.04 -0.04 1.89 1.81 1bdeA16 ILE 63 HG12 -0.05 -0.03 0.09 -0.04 1.49 1.45 1bdeA16 ILE 63 HG13 -0.07 0.28 0.26 -0.04 1.21 1.64 1bdeA16 ILE 63 HG23 -0.05 0.00 0.04 -0.04 0.93 0.88 1bdeA16 ILE 63 HD13 -0.06 -0.03 0.09 -0.04 0.88 0.84 1bdeA16 LEU 64 H -0.09 0.48 -0.24 -0.55 8.37 7.97 1bdeA16 LEU 64 HA -0.08 0.04 0.48 -0.75 4.35 4.03 1bdeA16 LEU 64 HB2 -0.06 0.01 0.12 -0.04 1.64 1.67 1bdeA16 LEU 64 HB3 -0.06 0.10 0.16 -0.04 1.64 1.79 1bdeA16 LEU 64 HG -0.05 0.01 -0.15 -0.04 1.64 1.41 1bdeA16 LEU 64 HD13 -0.04 -0.02 0.07 -0.04 0.93 0.90 1bdeA16 LEU 64 HD23 -0.03 -0.01 -0.03 -0.04 0.89 0.78 1bdeA16 GLN 65 H -0.18 0.37 -0.42 -0.55 8.47 7.70 1bdeA16 GLN 65 HA -0.20 0.08 0.63 -0.75 4.36 4.13 1bdeA16 GLN 65 HB2 -0.19 0.24 0.26 -0.04 2.15 2.42 1bdeA16 GLN 65 HB3 -0.34 -0.04 0.03 -0.04 2.02 1.62 1bdeA16 GLN 65 HG2 0.07 -0.03 0.03 -0.04 2.40 2.43 1bdeA16 GLN 65 HG3 0.07 -0.04 0.02 -0.04 2.39 2.41 1bdeA16 GLN 65 HE21 -0.07 -0.04 -0.80 -0.04 6.97 6.03 1bdeA16 GLN 65 HE22 -0.04 -0.03 -0.08 -0.04 7.69 7.50 1bdeA16 GLN 66 H -0.47 0.64 0.09 -0.55 8.47 8.19 1bdeA16 GLN 66 HA -1.11 0.01 0.36 -0.75 4.36 2.87 1bdeA16 GLN 66 HB2 -0.20 0.02 0.25 -0.04 2.15 2.18 1bdeA16 GLN 66 HB3 -0.12 -0.03 0.04 -0.04 2.02 1.87 1bdeA16 GLN 66 HG2 -0.03 -0.05 0.07 -0.04 2.40 2.35 1bdeA16 GLN 66 HG3 -0.23 0.08 0.17 -0.04 2.39 2.36 1bdeA16 GLN 66 HE21 -0.02 -0.03 -0.03 -0.04 6.97 6.86 1bdeA16 GLN 66 HE22 -0.01 -0.01 0.00 -0.04 7.69 7.64 1bdeA16 LEU 67 H -0.23 0.53 -0.41 -0.55 8.37 7.72 1bdeA16 LEU 67 HA -0.03 0.09 0.70 -0.75 4.35 4.35 1bdeA16 LEU 67 HB2 -0.07 0.10 0.12 -0.04 1.64 1.74 1bdeA16 LEU 67 HB3 -0.03 -0.06 0.06 -0.04 1.64 1.58 1bdeA16 LEU 67 HG -0.09 0.04 0.10 -0.04 1.64 1.65 1bdeA16 LEU 67 HD13 -0.04 -0.03 -0.04 -0.04 0.93 0.78 1bdeA16 LEU 67 HD23 -0.02 -0.01 -0.02 -0.04 0.89 0.79 1bdeA16 LEU 68 H -0.15 0.37 -0.26 -0.55 8.37 7.78 1bdeA16 LEU 68 HA 0.03 -0.01 0.52 -0.75 4.35 4.13 1bdeA16 LEU 68 HB2 -0.05 0.02 0.23 -0.04 1.64 1.80 1bdeA16 LEU 68 HB3 -0.05 0.11 0.34 -0.04 1.64 2.00 1bdeA16 LEU 68 HG 0.07 -0.02 -0.06 -0.04 1.64 1.59 1bdeA16 LEU 68 HD13 -0.17 -0.03 0.11 -0.04 0.93 0.80 1bdeA16 LEU 68 HD23 -0.02 -0.02 0.02 -0.04 0.89 0.83 1bdeA16 PHE 69 H -0.02 0.30 -0.72 -0.55 8.34 7.34 1bdeA16 PHE 69 HA 0.16 0.03 0.39 -0.75 4.62 4.44 1bdeA16 PHE 69 HB2 0.05 0.27 0.10 -0.04 3.15 3.53 1bdeA16 PHE 69 HB3 0.06 -0.07 -0.02 -0.04 3.06 3.00 1bdeA16 PHE 69 HD2 0.06 -0.02 -0.05 -0.04 7.28 7.23 1bdeA16 PHE 69 HE2 0.04 -0.02 -0.05 -0.04 7.38 7.30 1bdeA16 PHE 69 HZ 0.03 -0.02 -0.06 -0.04 7.32 7.23 1bdeA16 ILE 70 H 0.18 0.31 -0.38 -0.55 8.25 7.81 1bdeA16 ILE 70 HA 0.14 0.02 0.34 -0.75 4.18 3.93 1bdeA16 ILE 70 HB 0.10 0.17 0.17 -0.04 1.89 2.28 1bdeA16 ILE 70 HG12 0.07 -0.04 0.08 -0.04 1.49 1.56 1bdeA16 ILE 70 HG13 0.10 0.08 0.20 -0.04 1.21 1.55 1bdeA16 ILE 70 HG23 0.07 -0.02 -0.05 -0.04 0.93 0.89 1bdeA16 ILE 70 HD13 0.03 0.02 0.15 -0.04 0.88 1.04 1bdeA16 HIS 71 H 0.23 0.32 -0.29 -0.55 8.41 8.12 1bdeA16 HIS 71 HA 0.07 -0.00 0.42 -0.75 4.63 4.37 1bdeA16 HIS 71 HB2 0.04 -0.02 0.13 -0.04 3.26 3.37 1bdeA16 HIS 71 HB3 0.07 0.23 0.17 -0.04 3.20 3.62 1bdeA16 HIS 71 HD2 -0.00 -0.01 0.03 -0.04 6.97 6.94 1bdeA16 HIS 71 HE1 -0.31 -0.01 -0.05 -0.04 7.75 7.34 1bdeA16 PHE 72 H 0.43 0.50 -0.39 -0.55 8.34 8.32 1bdeA16 PHE 72 HA -0.04 0.03 0.63 -0.75 4.62 4.49 1bdeA16 PHE 72 HB2 0.26 0.02 0.14 -0.04 3.15 3.53 1bdeA16 PHE 72 HB3 0.09 0.09 0.06 -0.04 3.06 3.26 1bdeA16 PHE 72 HD2 0.04 -0.01 0.12 -0.04 7.28 7.38 1bdeA16 PHE 72 HE2 0.02 -0.01 0.03 -0.04 7.38 7.37 1bdeA16 PHE 72 HZ 0.02 -0.01 0.02 -0.04 7.32 7.30 1bdeA16 ARG 73 H 0.19 0.44 -0.26 -0.55 8.46 8.27 1bdeA16 ARG 73 HA 0.04 0.13 0.75 -0.75 4.34 4.50 1bdeA16 ARG 73 HB2 0.09 0.06 0.12 -0.04 1.90 2.13 1bdeA16 ARG 73 HB3 0.04 -0.04 0.06 -0.04 1.80 1.82 1bdeA16 ARG 73 HG2 -0.02 0.02 -0.21 -0.04 1.67 1.42 1bdeA16 ARG 73 HG3 0.13 0.28 -0.13 -0.04 1.67 1.91 1bdeA16 ARG 73 HD2 0.03 -0.02 -0.05 -0.04 3.22 3.14 1bdeA16 ARG 73 HD3 -0.00 -0.03 -0.09 -0.04 3.22 3.06 1bdeA16 ILE 74 H 0.08 0.36 -0.01 -0.55 8.25 8.13 1bdeA16 ILE 74 HA 0.04 0.14 0.71 -0.75 4.18 4.33 1bdeA16 ILE 74 HB 0.05 0.04 0.08 -0.04 1.89 2.03 1bdeA16 ILE 74 HG12 0.04 0.02 -0.05 -0.04 1.49 1.46 1bdeA16 ILE 74 HG13 0.06 0.04 -0.09 -0.04 1.21 1.18 1bdeA16 ILE 74 HG23 0.04 -0.00 -0.13 -0.04 0.93 0.80 1bdeA16 ILE 74 HD13 0.04 -0.02 -0.06 -0.04 0.88 0.80 1bdeA16 GLY 75 H -0.03 0.59 0.11 -0.55 8.43 8.56 1bdeA16 GLY 75 HA2 0.12 0.01 0.38 -0.51 4.01 4.01 1bdeA16 GLY 75 HA3 -0.07 0.10 0.40 -0.51 4.01 3.93 1bdeA16 CYS 76 H 0.06 0.20 -0.23 -0.55 8.50 7.98 1bdeA16 CYS 76 HA -0.03 0.08 0.33 -0.75 4.58 4.20 1bdeA16 CYS 76 HB2 0.01 -0.01 0.02 -0.04 2.97 2.95 1bdeA16 CYS 76 HB3 0.07 -0.01 0.08 -0.04 2.97 3.07 1bdeA16 ARG 77 H 0.02 0.19 -0.79 -0.55 8.46 7.33 1bdeA16 ARG 77 HA -0.01 0.08 0.60 -0.75 4.34 4.25 1bdeA16 ARG 77 HB2 0.03 0.10 0.11 -0.04 1.90 2.09 1bdeA16 ARG 77 HB3 0.01 -0.08 0.09 -0.04 1.80 1.79 1bdeA16 ARG 77 HG2 0.00 -0.05 -0.09 -0.04 1.67 1.48 1bdeA16 ARG 77 HG3 0.02 0.07 -0.07 -0.04 1.67 1.65 1bdeA16 ARG 77 HD2 0.01 -0.06 0.04 -0.04 3.22 3.17 1bdeA16 ARG 77 HD3 0.02 0.02 0.08 -0.04 3.22 3.30 1bdeA16 HIS 78 H 0.04 0.50 -0.15 -0.55 8.41 8.26 1bdeA16 HIS 78 HA -0.00 0.00 0.48 -0.75 4.63 4.35 1bdeA16 HIS 78 HB2 -0.01 -0.11 0.09 -0.04 3.26 3.19 1bdeA16 HIS 78 HB3 -0.02 0.06 0.10 -0.04 3.20 3.31 1bdeA16 HIS 78 HD2 -0.04 -0.08 0.08 -0.04 6.97 6.88 1bdeA16 HIS 78 HE1 -0.01 -0.07 -0.08 -0.04 7.75 7.55 1bdeA16 SER 79 H -0.27 0.23 -0.58 -0.55 8.46 7.30 1bdeA16 SER 79 HA -0.09 -0.03 0.29 -0.75 4.49 3.91 1bdeA16 SER 79 HB2 -0.02 0.21 0.13 -0.04 3.95 4.23 1bdeA16 SER 79 HB3 -0.48 -0.05 -0.07 -0.04 3.93 3.29 1bdeA16 ARG 80 H -0.06 0.14 -0.06 -0.55 8.46 7.93 1bdeA16 ARG 80 HA -0.06 0.05 0.58 -0.75 4.34 4.16 1bdeA16 ARG 80 HB2 -0.07 0.26 -0.09 -0.04 1.90 1.96 1bdeA16 ARG 80 HB3 -0.04 -0.04 0.11 -0.04 1.80 1.79 1bdeA16 ARG 80 HG2 -0.02 -0.05 -0.01 -0.04 1.67 1.55 1bdeA16 ARG 80 HG3 -0.03 -0.01 -0.21 -0.04 1.67 1.38 1bdeA16 ARG 80 HD2 -0.04 0.00 0.12 -0.04 3.22 3.27 1bdeA16 ARG 80 HD3 -0.03 -0.01 0.08 -0.04 3.22 3.22 1bdeA16 ILE 81 H -0.03 0.13 0.11 -0.55 8.25 7.91 1bdeA16 ILE 81 HA -0.02 0.18 0.79 -0.75 4.18 4.38 1bdeA16 ILE 81 HB -0.01 -0.01 0.06 -0.04 1.89 1.88 1bdeA16 ILE 81 HG12 -0.01 0.01 0.00 -0.04 1.49 1.45 1bdeA16 ILE 81 HG13 -0.01 0.05 -0.02 -0.04 1.21 1.18 1bdeA16 ILE 81 HG23 -0.01 0.00 -0.01 -0.04 0.93 0.88 1bdeA16 ILE 81 HD13 -0.02 -0.04 -0.08 -0.04 0.88 0.70 1bdeA16 GLY 82 H -0.01 0.36 0.07 -0.55 8.43 8.30 1bdeA16 GLY 82 HA2 -0.01 0.08 0.19 -0.51 4.01 3.76 1bdeA16 GLY 82 HA3 -0.01 0.13 0.20 -0.51 4.01 3.82