============================================================================= 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 1.237 4.535 8.303 -99.200 -91.000 TRP 5 1.040 0.991 -3.324 -1.001 -99.200 -91.000 TRP6 5 1.020 -0.818 -3.912 -2.334 -99.200 -91.000 PHE 20 1.000 -1.643 -23.527 -7.338 -99.200 -91.000 HIS 22 0.900 -12.078 -27.002 -4.838 -99.200 -91.000 PHE 23 1.000 -11.202 -22.912 -9.846 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1dsjA17 TYR 50 H -0.15 0.15 0.08 -0.55 8.29 7.83 1dsjA17 TYR 50 HA 0.01 -0.02 0.14 -0.75 4.56 3.93 1dsjA17 TYR 50 HB2 0.00 0.03 0.04 -0.04 3.06 3.09 1dsjA17 TYR 50 HB3 -0.01 -0.03 0.14 -0.04 2.98 3.04 1dsjA17 TYR 50 HD2 -0.01 -0.02 0.03 -0.04 7.15 7.11 1dsjA17 TYR 50 HE2 -0.01 0.02 0.01 -0.04 6.85 6.83 1dsjA17 GLY 51 H 0.06 0.23 0.08 -0.55 8.43 8.26 1dsjA17 GLY 51 HA2 0.15 0.14 0.58 -0.51 4.01 4.37 1dsjA17 GLY 51 HA3 0.11 0.08 0.38 -0.51 4.01 4.07 1dsjA17 ASP 52 H 0.06 0.10 -0.81 -0.55 8.40 7.20 1dsjA17 ASP 52 HA 0.13 0.20 0.75 -0.75 4.63 4.95 1dsjA17 ASP 52 HB2 0.03 0.03 0.14 -0.04 2.71 2.87 1dsjA17 ASP 52 HB3 0.02 0.02 -0.03 -0.04 2.70 2.67 1dsjA17 THR 53 H 0.05 0.25 -0.30 -0.55 8.28 7.74 1dsjA17 THR 53 HA -0.06 0.18 0.71 -0.75 4.39 4.47 1dsjA17 THR 53 HB -0.37 0.02 0.02 -0.04 4.32 3.95 1dsjA17 THR 53 HG23 -0.03 0.07 0.04 -0.04 1.22 1.26 1dsjA17 TRP 54 H -0.07 0.14 -0.01 -0.55 7.97 7.49 1dsjA17 TRP 54 HA 0.01 0.04 0.33 -0.75 4.62 4.25 1dsjA17 TRP 54 HB2 0.00 0.07 0.02 -0.04 3.23 3.28 1dsjA17 TRP 54 HB3 0.00 0.04 0.06 -0.04 3.23 3.29 1dsjA17 TRP 54 HD1 0.01 0.11 0.07 -0.04 7.22 7.37 1dsjA17 TRP 54 HE1 0.01 0.05 0.04 -0.04 10.20 10.26 1dsjA17 TRP 54 HE3 0.00 -0.06 0.05 -0.04 7.59 7.54 1dsjA17 TRP 54 HZ2 0.00 0.04 0.01 -0.04 7.44 7.45 1dsjA17 TRP 54 HZ3 -0.00 0.01 0.01 -0.04 7.13 7.11 1dsjA17 TRP 54 HH2 -0.00 0.04 0.00 -0.04 7.19 7.19 1dsjA17 ALA 55 H 0.12 0.16 -0.88 -0.55 8.40 7.24 1dsjA17 ALA 55 HA 0.09 0.07 0.38 -0.75 4.34 4.13 1dsjA17 ALA 55 HB3 0.05 0.04 0.02 -0.04 1.41 1.48 1dsjA17 GLY 56 H 0.01 0.54 -0.12 -0.55 8.43 8.32 1dsjA17 GLY 56 HA2 0.01 0.09 0.46 -0.51 4.01 4.06 1dsjA17 GLY 56 HA3 -0.02 0.07 0.33 -0.51 4.01 3.88 1dsjA17 VAL 57 H -0.02 0.20 -0.11 -0.55 8.24 7.76 1dsjA17 VAL 57 HA 0.02 0.04 0.36 -0.75 4.13 3.79 1dsjA17 VAL 57 HB 0.23 0.13 0.20 -0.04 2.12 2.64 1dsjA17 VAL 57 HG13 0.27 -0.00 -0.07 -0.04 0.97 1.13 1dsjA17 VAL 57 HG23 -0.27 0.01 0.01 -0.04 0.95 0.66 1dsjA17 GLU 58 H 0.12 0.68 -0.19 -0.55 8.60 8.67 1dsjA17 GLU 58 HA 0.08 -0.05 0.43 -0.75 4.29 4.00 1dsjA17 GLU 58 HB2 0.09 0.11 0.14 -0.04 2.09 2.39 1dsjA17 GLU 58 HB3 0.05 0.04 -0.05 -0.04 1.99 1.99 1dsjA17 GLU 58 HG2 0.05 -0.07 0.07 -0.04 2.34 2.35 1dsjA17 GLU 58 HG3 0.08 0.01 0.02 -0.04 2.34 2.40 1dsjA17 ALA 59 H 0.04 0.48 -0.51 -0.55 8.40 7.87 1dsjA17 ALA 59 HA 0.03 0.03 0.41 -0.75 4.34 4.06 1dsjA17 ALA 59 HB3 0.02 0.04 0.15 -0.04 1.41 1.58 1dsjA17 ILE 60 H 0.03 0.44 -0.48 -0.55 8.25 7.69 1dsjA17 ILE 60 HA 0.02 0.13 0.74 -0.75 4.18 4.32 1dsjA17 ILE 60 HB 0.03 0.03 0.20 -0.04 1.89 2.11 1dsjA17 ILE 60 HG12 0.01 -0.01 -0.06 -0.04 1.49 1.39 1dsjA17 ILE 60 HG13 0.02 0.24 0.10 -0.04 1.21 1.53 1dsjA17 ILE 60 HG23 0.02 -0.02 0.02 -0.04 0.93 0.91 1dsjA17 ILE 60 HD13 -0.00 -0.03 -0.03 -0.04 0.88 0.78 1dsjA17 ILE 61 H 0.05 0.54 0.17 -0.55 8.25 8.45 1dsjA17 ILE 61 HA 0.03 -0.14 0.49 -0.75 4.18 3.81 1dsjA17 ILE 61 HB 0.03 -0.01 0.08 -0.04 1.89 1.94 1dsjA17 ILE 61 HG12 0.05 -0.03 0.02 -0.04 1.49 1.49 1dsjA17 ILE 61 HG13 0.04 0.17 0.25 -0.04 1.21 1.63 1dsjA17 ILE 61 HG23 0.06 0.06 0.04 -0.04 0.93 1.05 1dsjA17 ILE 61 HD13 0.02 0.01 -0.29 -0.04 0.88 0.57 1dsjA17 ARG 62 H 0.03 0.62 -0.28 -0.55 8.46 8.29 1dsjA17 ARG 62 HA 0.03 -0.01 0.29 -0.75 4.34 3.90 1dsjA17 ARG 62 HB2 0.03 0.09 0.00 -0.04 1.90 1.98 1dsjA17 ARG 62 HB3 0.03 -0.03 -0.02 -0.04 1.80 1.74 1dsjA17 ARG 62 HG2 0.03 0.01 0.07 -0.04 1.67 1.74 1dsjA17 ARG 62 HG3 0.03 -0.06 -0.08 -0.04 1.67 1.51 1dsjA17 ARG 62 HD2 0.02 0.00 0.02 -0.04 3.22 3.23 1dsjA17 ARG 62 HD3 0.02 -0.03 0.02 -0.04 3.22 3.19 1dsjA17 ILE 63 H 0.03 0.29 -0.74 -0.55 8.25 7.29 1dsjA17 ILE 63 HA 0.04 0.19 0.90 -0.75 4.18 4.55 1dsjA17 ILE 63 HB 0.03 0.04 -0.08 -0.04 1.89 1.83 1dsjA17 ILE 63 HG12 0.03 -0.02 -0.11 -0.04 1.49 1.35 1dsjA17 ILE 63 HG13 0.03 -0.03 0.08 -0.04 1.21 1.25 1dsjA17 ILE 63 HG23 0.03 0.03 0.13 -0.04 0.93 1.07 1dsjA17 ILE 63 HD13 0.02 0.00 0.00 -0.04 0.88 0.87 1dsjA17 LEU 64 H 0.03 0.70 0.24 -0.55 8.37 8.80 1dsjA17 LEU 64 HA 0.04 0.07 0.44 -0.75 4.35 4.14 1dsjA17 LEU 64 HB2 0.03 0.06 0.12 -0.04 1.64 1.81 1dsjA17 LEU 64 HB3 0.03 -0.09 0.14 -0.04 1.64 1.68 1dsjA17 LEU 64 HG 0.02 -0.00 -0.16 -0.04 1.64 1.46 1dsjA17 LEU 64 HD13 0.02 0.01 0.01 -0.04 0.93 0.93 1dsjA17 LEU 64 HD23 0.02 -0.00 -0.02 -0.04 0.89 0.85 1dsjA17 GLN 65 H 0.04 0.23 0.16 -0.55 8.47 8.35 1dsjA17 GLN 65 HA 0.05 0.07 0.61 -0.75 4.36 4.34 1dsjA17 GLN 65 HB2 0.01 -0.01 0.13 -0.04 2.15 2.24 1dsjA17 GLN 65 HB3 0.02 0.09 0.04 -0.04 2.02 2.14 1dsjA17 GLN 65 HG2 0.05 -0.07 0.14 -0.04 2.40 2.49 1dsjA17 GLN 65 HG3 -0.01 0.03 0.04 -0.04 2.39 2.42 1dsjA17 GLN 65 HE21 -0.18 0.03 -0.00 -0.04 6.97 6.78 1dsjA17 GLN 65 HE22 -0.03 0.01 0.01 -0.04 7.69 7.64 1dsjA17 GLN 66 H 0.07 0.12 -1.07 -0.55 8.47 7.05 1dsjA17 GLN 66 HA 0.21 0.08 0.55 -0.75 4.36 4.44 1dsjA17 GLN 66 HB2 0.07 0.01 -0.41 -0.04 2.15 1.78 1dsjA17 GLN 66 HB3 0.08 0.01 -0.01 -0.04 2.02 2.05 1dsjA17 GLN 66 HG2 0.06 0.12 0.04 -0.04 2.40 2.58 1dsjA17 GLN 66 HG3 0.12 -0.06 0.03 -0.04 2.39 2.44 1dsjA17 GLN 66 HE21 0.04 0.26 -0.19 -0.04 6.97 7.04 1dsjA17 GLN 66 HE22 0.01 -0.13 -0.22 -0.04 7.69 7.32 1dsjA17 LEU 67 H 0.08 0.54 -0.10 -0.55 8.37 8.35 1dsjA17 LEU 67 HA 0.06 0.14 0.73 -0.75 4.35 4.53 1dsjA17 LEU 67 HB2 0.05 -0.05 0.11 -0.04 1.64 1.71 1dsjA17 LEU 67 HB3 0.05 0.04 0.13 -0.04 1.64 1.82 1dsjA17 LEU 67 HG 0.07 0.31 0.36 -0.04 1.64 2.34 1dsjA17 LEU 67 HD13 0.10 -0.03 -0.17 -0.04 0.93 0.79 1dsjA17 LEU 67 HD23 0.04 -0.03 0.00 -0.04 0.89 0.86 1dsjA17 LEU 68 H 0.11 0.35 -0.08 -0.55 8.37 8.20 1dsjA17 LEU 68 HA 0.24 0.10 0.66 -0.75 4.35 4.59 1dsjA17 LEU 68 HB2 0.05 -0.02 0.18 -0.04 1.64 1.80 1dsjA17 LEU 68 HB3 -0.05 -0.01 0.02 -0.04 1.64 1.56 1dsjA17 LEU 68 HG 0.07 0.18 0.11 -0.04 1.64 1.95 1dsjA17 LEU 68 HD13 -0.02 -0.03 -0.06 -0.04 0.93 0.79 1dsjA17 LEU 68 HD23 0.13 -0.00 -0.01 -0.04 0.89 0.97 1dsjA17 PHE 69 H 0.22 0.56 -0.19 -0.55 8.34 8.38 1dsjA17 PHE 69 HA 0.08 0.03 0.47 -0.75 4.62 4.44 1dsjA17 PHE 69 HB2 0.02 -0.06 0.13 -0.04 3.15 3.20 1dsjA17 PHE 69 HB3 0.03 0.21 0.22 -0.04 3.06 3.49 1dsjA17 PHE 69 HD2 0.04 0.02 0.02 -0.04 7.28 7.32 1dsjA17 PHE 69 HE2 0.03 0.01 -0.02 -0.04 7.38 7.35 1dsjA17 PHE 69 HZ 0.02 0.00 -0.03 -0.04 7.32 7.28 1dsjA17 ILE 70 H 0.03 0.22 -0.62 -0.55 8.25 7.34 1dsjA17 ILE 70 HA -0.57 0.12 0.61 -0.75 4.18 3.58 1dsjA17 ILE 70 HB -0.13 -0.03 0.05 -0.04 1.89 1.74 1dsjA17 ILE 70 HG12 0.01 0.04 0.14 -0.04 1.49 1.63 1dsjA17 ILE 70 HG13 0.03 -0.06 0.10 -0.04 1.21 1.23 1dsjA17 ILE 70 HG23 -0.12 0.01 0.02 -0.04 0.93 0.80 1dsjA17 ILE 70 HD13 -0.03 -0.02 -0.13 -0.04 0.88 0.66 1dsjA17 HIS 71 H 0.14 0.33 -0.32 -0.55 8.41 8.01 1dsjA17 HIS 71 HA -0.03 0.06 0.47 -0.75 4.63 4.37 1dsjA17 HIS 71 HB2 0.06 0.20 0.21 -0.04 3.26 3.69 1dsjA17 HIS 71 HB3 0.20 -0.00 0.16 -0.04 3.20 3.52 1dsjA17 HIS 71 HD2 -0.08 -0.06 0.14 -0.04 6.97 6.93 1dsjA17 HIS 71 HE1 -0.00 -0.02 -0.00 -0.04 7.75 7.69 1dsjA17 PHE 72 H 0.31 0.55 -0.21 -0.55 8.34 8.44 1dsjA17 PHE 72 HA -0.05 0.04 0.48 -0.75 4.62 4.34 1dsjA17 PHE 72 HB2 0.03 0.24 0.15 -0.04 3.15 3.53 1dsjA17 PHE 72 HB3 0.02 -0.01 -0.07 -0.04 3.06 2.96 1dsjA17 PHE 72 HD2 -0.03 0.03 0.01 -0.04 7.28 7.24 1dsjA17 PHE 72 HE2 -0.06 -0.02 -0.01 -0.04 7.38 7.24 1dsjA17 PHE 72 HZ -0.05 -0.02 -0.01 -0.04 7.32 7.20 1dsjA17 ARG 73 H -0.01 0.55 -0.09 -0.55 8.46 8.37 1dsjA17 ARG 73 HA 0.04 -0.01 0.36 -0.75 4.34 3.98 1dsjA17 ARG 73 HB2 -0.34 0.01 0.18 -0.04 1.90 1.70 1dsjA17 ARG 73 HB3 -0.48 -0.02 0.16 -0.04 1.80 1.42 1dsjA17 ARG 73 HG2 -0.11 -0.06 -0.02 -0.04 1.67 1.44 1dsjA17 ARG 73 HG3 -0.07 0.02 -0.18 -0.04 1.67 1.40 1dsjA17 ARG 73 HD2 0.21 -0.03 0.04 -0.04 3.22 3.40 1dsjA17 ARG 73 HD3 0.14 -0.05 0.01 -0.04 3.22 3.28 1dsjA17 ILE 74 H -0.08 0.32 -0.40 -0.55 8.25 7.54 1dsjA17 ILE 74 HA -0.04 0.05 0.57 -0.75 4.18 4.00 1dsjA17 ILE 74 HB -0.02 0.07 0.10 -0.04 1.89 2.00 1dsjA17 ILE 74 HG12 -0.07 -0.06 -0.01 -0.04 1.49 1.31 1dsjA17 ILE 74 HG13 -0.13 0.06 0.10 -0.04 1.21 1.19 1dsjA17 ILE 74 HG23 -0.03 -0.03 -0.04 -0.04 0.93 0.79 1dsjA17 ILE 74 HD13 -0.06 -0.03 0.00 -0.04 0.88 0.75 1dsjA17 GLY 75 H -0.04 0.33 -0.27 -0.55 8.43 7.91 1dsjA17 GLY 75 HA2 -0.16 0.04 0.19 -0.51 4.01 3.57 1dsjA17 GLY 75 HA3 -0.07 0.14 0.59 -0.51 4.01 4.17