============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 6 rings ring int. center anis. iso. TYR 1 0.840 -0.314 5.043 10.244 -99.200 -91.000 TRP 5 1.040 -0.010 -1.931 0.863 -99.200 -91.000 TRP6 5 1.020 -1.853 -2.409 -0.469 -99.200 -91.000 PHE 20 1.000 -1.822 -25.141 -7.541 -99.200 -91.000 HIS 22 0.900 -12.728 -25.892 -4.966 -99.200 -91.000 PHE 23 1.000 -10.411 -22.971 -10.584 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1dsjA2 TYR 50 H 0.29 0.18 0.06 -0.55 8.29 8.27 1dsjA2 TYR 50 HA 0.01 -0.03 0.13 -0.75 4.56 3.91 1dsjA2 TYR 50 HB2 0.02 0.03 0.04 -0.04 3.06 3.11 1dsjA2 TYR 50 HB3 0.01 -0.02 0.16 -0.04 2.98 3.08 1dsjA2 TYR 50 HD2 -0.01 -0.01 0.03 -0.04 7.15 7.12 1dsjA2 TYR 50 HE2 -0.01 0.02 0.01 -0.04 6.85 6.83 1dsjA2 GLY 51 H 0.06 0.27 0.07 -0.55 8.43 8.28 1dsjA2 GLY 51 HA2 0.17 0.18 0.78 -0.51 4.01 4.63 1dsjA2 GLY 51 HA3 0.10 0.08 0.37 -0.51 4.01 4.05 1dsjA2 ASP 52 H 0.04 0.12 -0.45 -0.55 8.40 7.57 1dsjA2 ASP 52 HA 0.07 0.21 0.77 -0.75 4.63 4.93 1dsjA2 ASP 52 HB2 0.00 0.04 0.15 -0.04 2.71 2.86 1dsjA2 ASP 52 HB3 0.00 0.03 -0.04 -0.04 2.70 2.65 1dsjA2 THR 53 H 0.08 0.19 -0.21 -0.55 8.28 7.79 1dsjA2 THR 53 HA -0.11 0.23 0.80 -0.75 4.39 4.55 1dsjA2 THR 53 HB -0.45 0.06 0.01 -0.04 4.32 3.89 1dsjA2 THR 53 HG23 -0.03 0.03 -0.06 -0.04 1.22 1.12 1dsjA2 TRP 54 H -0.04 0.12 0.06 -0.55 7.97 7.57 1dsjA2 TRP 54 HA 0.01 0.07 0.34 -0.75 4.62 4.29 1dsjA2 TRP 54 HB2 0.01 0.07 0.03 -0.04 3.23 3.29 1dsjA2 TRP 54 HB3 0.00 0.06 0.08 -0.04 3.23 3.33 1dsjA2 TRP 54 HD1 0.02 0.00 0.04 -0.04 7.22 7.24 1dsjA2 TRP 54 HE1 0.02 0.06 0.03 -0.04 10.20 10.27 1dsjA2 TRP 54 HE3 0.00 -0.05 0.05 -0.04 7.59 7.55 1dsjA2 TRP 54 HZ2 0.01 0.04 0.01 -0.04 7.44 7.46 1dsjA2 TRP 54 HZ3 0.00 0.02 0.01 -0.04 7.13 7.12 1dsjA2 TRP 54 HH2 0.01 0.04 0.00 -0.04 7.19 7.20 1dsjA2 ALA 55 H 0.10 0.06 -1.04 -0.55 8.40 6.97 1dsjA2 ALA 55 HA 0.09 0.10 0.39 -0.75 4.34 4.17 1dsjA2 ALA 55 HB3 0.04 0.05 -0.03 -0.04 1.41 1.43 1dsjA2 GLY 56 H -0.01 0.49 -0.10 -0.55 8.43 8.27 1dsjA2 GLY 56 HA2 -0.00 0.10 0.47 -0.51 4.01 4.07 1dsjA2 GLY 56 HA3 -0.04 0.08 0.33 -0.51 4.01 3.87 1dsjA2 VAL 57 H -0.03 0.23 -0.14 -0.55 8.24 7.74 1dsjA2 VAL 57 HA 0.00 0.05 0.37 -0.75 4.13 3.81 1dsjA2 VAL 57 HB 0.22 0.14 0.19 -0.04 2.12 2.63 1dsjA2 VAL 57 HG13 0.26 0.00 -0.05 -0.04 0.97 1.15 1dsjA2 VAL 57 HG23 -0.38 0.03 -0.02 -0.04 0.95 0.54 1dsjA2 GLU 58 H 0.11 0.63 -0.21 -0.55 8.60 8.59 1dsjA2 GLU 58 HA 0.07 -0.06 0.43 -0.75 4.29 3.98 1dsjA2 GLU 58 HB2 0.07 0.13 0.12 -0.04 2.09 2.38 1dsjA2 GLU 58 HB3 0.04 -0.00 -0.01 -0.04 1.99 1.98 1dsjA2 GLU 58 HG2 0.07 -0.06 0.05 -0.04 2.34 2.36 1dsjA2 GLU 58 HG3 0.11 0.06 0.04 -0.04 2.34 2.52 1dsjA2 ALA 59 H 0.03 0.41 -0.65 -0.55 8.40 7.64 1dsjA2 ALA 59 HA 0.02 0.03 0.43 -0.75 4.34 4.07 1dsjA2 ALA 59 HB3 0.01 0.04 0.13 -0.04 1.41 1.55 1dsjA2 ILE 60 H 0.03 0.45 -0.34 -0.55 8.25 7.84 1dsjA2 ILE 60 HA 0.02 0.10 0.57 -0.75 4.18 4.11 1dsjA2 ILE 60 HB 0.03 0.02 0.20 -0.04 1.89 2.10 1dsjA2 ILE 60 HG12 0.01 -0.03 0.00 -0.04 1.49 1.43 1dsjA2 ILE 60 HG13 0.01 0.21 0.17 -0.04 1.21 1.56 1dsjA2 ILE 60 HG23 0.02 -0.02 0.01 -0.04 0.93 0.90 1dsjA2 ILE 60 HD13 -0.00 -0.03 0.03 -0.04 0.88 0.84 1dsjA2 ILE 61 H 0.04 0.40 0.10 -0.55 8.25 8.24 1dsjA2 ILE 61 HA 0.03 -0.04 0.47 -0.75 4.18 3.88 1dsjA2 ILE 61 HB 0.03 -0.01 0.10 -0.04 1.89 1.96 1dsjA2 ILE 61 HG12 0.05 -0.03 0.05 -0.04 1.49 1.51 1dsjA2 ILE 61 HG13 0.04 0.17 0.24 -0.04 1.21 1.62 1dsjA2 ILE 61 HG23 0.06 0.05 0.04 -0.04 0.93 1.03 1dsjA2 ILE 61 HD13 0.02 0.00 -0.26 -0.04 0.88 0.60 1dsjA2 ARG 62 H 0.03 0.67 -0.31 -0.55 8.46 8.29 1dsjA2 ARG 62 HA 0.01 -0.00 0.34 -0.75 4.34 3.93 1dsjA2 ARG 62 HB2 0.02 0.13 0.09 -0.04 1.90 2.10 1dsjA2 ARG 62 HB3 0.01 -0.04 0.04 -0.04 1.80 1.78 1dsjA2 ARG 62 HG2 0.01 -0.07 0.03 -0.04 1.67 1.60 1dsjA2 ARG 62 HG3 0.02 0.11 0.03 -0.04 1.67 1.79 1dsjA2 ARG 62 HD2 0.01 -0.01 0.01 -0.04 3.22 3.18 1dsjA2 ARG 62 HD3 0.01 -0.04 -0.02 -0.04 3.22 3.13 1dsjA2 ILE 63 H 0.02 0.37 -0.63 -0.55 8.25 7.47 1dsjA2 ILE 63 HA 0.03 0.14 0.83 -0.75 4.18 4.43 1dsjA2 ILE 63 HB 0.02 0.04 -0.00 -0.04 1.89 1.91 1dsjA2 ILE 63 HG12 0.03 -0.02 -0.05 -0.04 1.49 1.41 1dsjA2 ILE 63 HG13 0.03 -0.06 0.13 -0.04 1.21 1.27 1dsjA2 ILE 63 HG23 0.02 0.04 0.13 -0.04 0.93 1.08 1dsjA2 ILE 63 HD13 0.02 0.00 0.01 -0.04 0.88 0.87 1dsjA2 LEU 64 H 0.03 0.45 0.12 -0.55 8.37 8.43 1dsjA2 LEU 64 HA 0.03 0.05 0.41 -0.75 4.35 4.09 1dsjA2 LEU 64 HB2 0.03 0.15 0.04 -0.04 1.64 1.81 1dsjA2 LEU 64 HB3 0.02 -0.04 0.35 -0.04 1.64 1.92 1dsjA2 LEU 64 HG 0.02 -0.01 -0.10 -0.04 1.64 1.51 1dsjA2 LEU 64 HD13 0.02 0.00 0.00 -0.04 0.93 0.92 1dsjA2 LEU 64 HD23 0.02 -0.00 0.01 -0.04 0.89 0.87 1dsjA2 GLN 65 H 0.02 0.33 0.12 -0.55 8.47 8.40 1dsjA2 GLN 65 HA 0.04 0.07 0.62 -0.75 4.36 4.33 1dsjA2 GLN 65 HB2 0.02 0.01 0.13 -0.04 2.15 2.26 1dsjA2 GLN 65 HB3 -0.01 0.02 0.11 -0.04 2.02 2.10 1dsjA2 GLN 65 HG2 0.01 0.08 -0.05 -0.04 2.40 2.40 1dsjA2 GLN 65 HG3 -0.02 0.02 -0.04 -0.04 2.39 2.31 1dsjA2 GLN 65 HE21 -0.02 0.02 0.01 -0.04 6.97 6.93 1dsjA2 GLN 65 HE22 -0.01 -0.02 0.02 -0.04 7.69 7.64 1dsjA2 GLN 66 H 0.05 0.10 -1.18 -0.55 8.47 6.90 1dsjA2 GLN 66 HA 0.13 0.09 0.53 -0.75 4.36 4.35 1dsjA2 GLN 66 HB2 0.05 -0.01 0.00 -0.04 2.15 2.15 1dsjA2 GLN 66 HB3 0.07 -0.02 0.02 -0.04 2.02 2.05 1dsjA2 GLN 66 HG2 0.02 0.16 0.12 -0.04 2.40 2.66 1dsjA2 GLN 66 HG3 0.03 -0.07 0.04 -0.04 2.39 2.35 1dsjA2 GLN 66 HE21 0.01 0.25 0.15 -0.04 6.97 7.34 1dsjA2 GLN 66 HE22 -0.01 -0.09 -0.05 -0.04 7.69 7.51 1dsjA2 LEU 67 H 0.08 0.58 -0.03 -0.55 8.37 8.45 1dsjA2 LEU 67 HA 0.08 0.13 0.71 -0.75 4.35 4.52 1dsjA2 LEU 67 HB2 0.05 -0.04 0.10 -0.04 1.64 1.72 1dsjA2 LEU 67 HB3 0.05 0.04 0.13 -0.04 1.64 1.83 1dsjA2 LEU 67 HG 0.07 0.29 0.34 -0.04 1.64 2.31 1dsjA2 LEU 67 HD13 0.10 -0.03 -0.18 -0.04 0.93 0.78 1dsjA2 LEU 67 HD23 0.04 -0.02 -0.02 -0.04 0.89 0.86 1dsjA2 LEU 68 H 0.11 0.35 -0.05 -0.55 8.37 8.23 1dsjA2 LEU 68 HA 0.24 0.11 0.67 -0.75 4.35 4.61 1dsjA2 LEU 68 HB2 0.03 -0.02 0.15 -0.04 1.64 1.76 1dsjA2 LEU 68 HB3 -0.05 0.00 0.03 -0.04 1.64 1.58 1dsjA2 LEU 68 HG 0.07 0.15 0.11 -0.04 1.64 1.93 1dsjA2 LEU 68 HD13 -0.00 -0.03 -0.07 -0.04 0.93 0.79 1dsjA2 LEU 68 HD23 0.14 0.00 -0.01 -0.04 0.89 0.98 1dsjA2 PHE 69 H 0.21 0.46 -0.28 -0.55 8.34 8.18 1dsjA2 PHE 69 HA 0.05 0.03 0.47 -0.75 4.62 4.42 1dsjA2 PHE 69 HB2 0.00 -0.02 0.16 -0.04 3.15 3.24 1dsjA2 PHE 69 HB3 0.03 0.11 0.20 -0.04 3.06 3.36 1dsjA2 PHE 69 HD2 0.03 0.03 -0.02 -0.04 7.28 7.28 1dsjA2 PHE 69 HE2 0.03 0.00 -0.02 -0.04 7.38 7.35 1dsjA2 PHE 69 HZ 0.03 0.00 -0.02 -0.04 7.32 7.29 1dsjA2 ILE 70 H 0.14 0.23 -0.55 -0.55 8.25 7.51 1dsjA2 ILE 70 HA -0.38 0.11 0.58 -0.75 4.18 3.73 1dsjA2 ILE 70 HB -0.02 -0.02 0.05 -0.04 1.89 1.86 1dsjA2 ILE 70 HG12 0.07 0.01 0.13 -0.04 1.49 1.66 1dsjA2 ILE 70 HG13 0.09 -0.06 0.11 -0.04 1.21 1.31 1dsjA2 ILE 70 HG23 0.16 0.02 0.03 -0.04 0.93 1.10 1dsjA2 ILE 70 HD13 0.01 -0.01 -0.15 -0.04 0.88 0.69 1dsjA2 HIS 71 H 0.16 0.29 -0.38 -0.55 8.41 7.94 1dsjA2 HIS 71 HA -0.01 0.06 0.47 -0.75 4.63 4.39 1dsjA2 HIS 71 HB2 0.07 0.17 0.19 -0.04 3.26 3.65 1dsjA2 HIS 71 HB3 0.19 0.00 0.16 -0.04 3.20 3.51 1dsjA2 HIS 71 HD2 -0.06 -0.01 0.11 -0.04 6.97 6.96 1dsjA2 HIS 71 HE1 0.00 -0.02 -0.01 -0.04 7.75 7.68 1dsjA2 PHE 72 H 0.28 0.52 -0.26 -0.55 8.34 8.33 1dsjA2 PHE 72 HA -0.08 0.03 0.48 -0.75 4.62 4.29 1dsjA2 PHE 72 HB2 -0.03 0.21 0.19 -0.04 3.15 3.48 1dsjA2 PHE 72 HB3 -0.04 -0.02 -0.05 -0.04 3.06 2.91 1dsjA2 PHE 72 HD2 -0.05 0.02 0.01 -0.04 7.28 7.22 1dsjA2 PHE 72 HE2 -0.06 -0.03 -0.01 -0.04 7.38 7.24 1dsjA2 PHE 72 HZ -0.05 -0.03 -0.01 -0.04 7.32 7.19 1dsjA2 ARG 73 H -0.16 0.64 -0.05 -0.55 8.46 8.33 1dsjA2 ARG 73 HA -0.10 -0.01 0.34 -0.75 4.34 3.82 1dsjA2 ARG 73 HB2 -0.96 0.06 0.17 -0.04 1.90 1.13 1dsjA2 ARG 73 HB3 -0.42 0.00 0.13 -0.04 1.80 1.47 1dsjA2 ARG 73 HG2 -0.21 -0.05 -0.01 -0.04 1.67 1.36 1dsjA2 ARG 73 HG3 -0.12 0.01 -0.16 -0.04 1.67 1.36 1dsjA2 ARG 73 HD2 0.01 -0.04 0.02 -0.04 3.22 3.17 1dsjA2 ARG 73 HD3 -0.04 0.02 0.11 -0.04 3.22 3.26 1dsjA2 ILE 74 H -0.07 0.31 -0.56 -0.55 8.25 7.37 1dsjA2 ILE 74 HA -0.05 0.04 0.51 -0.75 4.18 3.93 1dsjA2 ILE 74 HB -0.00 0.12 0.04 -0.04 1.89 2.01 1dsjA2 ILE 74 HG12 -0.04 -0.06 -0.01 -0.04 1.49 1.33 1dsjA2 ILE 74 HG13 -0.07 0.19 0.06 -0.04 1.21 1.35 1dsjA2 ILE 74 HG23 -0.02 -0.03 0.02 -0.04 0.93 0.85 1dsjA2 ILE 74 HD13 -0.03 -0.03 0.01 -0.04 0.88 0.78 1dsjA2 GLY 75 H -0.08 0.32 -0.50 -0.55 8.43 7.62 1dsjA2 GLY 75 HA2 -0.09 0.01 0.12 -0.51 4.01 3.54 1dsjA2 GLY 75 HA3 -0.08 0.06 0.45 -0.51 4.01 3.93