============================================================================= 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 5.667 5.164 9.737 -99.200 -91.000 TRP 5 1.040 0.673 -2.425 0.234 -99.200 -91.000 TRP6 5 1.020 -0.874 -3.068 -1.380 -99.200 -91.000 PHE 20 1.000 -1.826 -24.251 -8.096 -99.200 -91.000 HIS 22 0.900 -12.274 -26.768 -4.595 -99.200 -91.000 PHE 23 1.000 -11.058 -23.164 -10.177 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1dsjA6 TYR 50 H 0.10 0.14 0.04 -0.55 8.29 8.03 1dsjA6 TYR 50 HA 0.03 0.00 0.14 -0.75 4.56 3.98 1dsjA6 TYR 50 HB2 0.02 0.02 0.07 -0.04 3.06 3.13 1dsjA6 TYR 50 HB3 0.02 -0.04 0.16 -0.04 2.98 3.08 1dsjA6 TYR 50 HD2 0.01 -0.01 0.03 -0.04 7.15 7.14 1dsjA6 TYR 50 HE2 0.01 0.02 0.01 -0.04 6.85 6.85 1dsjA6 GLY 51 H 0.07 0.26 0.05 -0.55 8.43 8.26 1dsjA6 GLY 51 HA2 0.17 0.10 0.55 -0.51 4.01 4.32 1dsjA6 GLY 51 HA3 0.18 0.08 0.43 -0.51 4.01 4.20 1dsjA6 ASP 52 H 0.14 0.64 -0.62 -0.55 8.40 8.02 1dsjA6 ASP 52 HA 0.17 0.18 0.66 -0.75 4.63 4.88 1dsjA6 ASP 52 HB2 0.08 0.02 0.12 -0.04 2.71 2.89 1dsjA6 ASP 52 HB3 0.09 0.02 -0.05 -0.04 2.70 2.72 1dsjA6 THR 53 H 0.08 0.19 -0.24 -0.55 8.28 7.76 1dsjA6 THR 53 HA -0.05 0.13 0.45 -0.75 4.39 4.16 1dsjA6 THR 53 HB -0.33 0.04 0.02 -0.04 4.32 4.01 1dsjA6 THR 53 HG23 -0.06 0.04 0.08 -0.04 1.22 1.25 1dsjA6 TRP 54 H 0.09 0.15 -0.39 -0.55 7.97 7.27 1dsjA6 TRP 54 HA 0.01 0.04 0.34 -0.75 4.62 4.25 1dsjA6 TRP 54 HB2 0.01 0.10 0.00 -0.04 3.23 3.29 1dsjA6 TRP 54 HB3 0.00 0.02 0.05 -0.04 3.23 3.26 1dsjA6 TRP 54 HD1 0.01 0.24 0.03 -0.04 7.22 7.46 1dsjA6 TRP 54 HE1 0.01 0.02 0.03 -0.04 10.20 10.21 1dsjA6 TRP 54 HE3 0.00 -0.06 0.05 -0.04 7.59 7.54 1dsjA6 TRP 54 HZ2 0.00 0.03 0.01 -0.04 7.44 7.43 1dsjA6 TRP 54 HZ3 -0.00 0.01 0.01 -0.04 7.13 7.11 1dsjA6 TRP 54 HH2 0.00 0.03 0.00 -0.04 7.19 7.18 1dsjA6 ALA 55 H 0.13 0.51 -0.62 -0.55 8.40 7.88 1dsjA6 ALA 55 HA 0.10 0.05 0.39 -0.75 4.34 4.12 1dsjA6 ALA 55 HB3 0.06 0.02 0.08 -0.04 1.41 1.53 1dsjA6 GLY 56 H 0.01 0.48 -0.28 -0.55 8.43 8.10 1dsjA6 GLY 56 HA2 0.00 0.10 0.49 -0.51 4.01 4.10 1dsjA6 GLY 56 HA3 -0.03 0.07 0.32 -0.51 4.01 3.87 1dsjA6 VAL 57 H -0.02 0.21 -0.06 -0.55 8.24 7.82 1dsjA6 VAL 57 HA 0.01 0.03 0.40 -0.75 4.13 3.81 1dsjA6 VAL 57 HB 0.24 0.18 0.25 -0.04 2.12 2.74 1dsjA6 VAL 57 HG13 0.25 -0.00 -0.03 -0.04 0.97 1.15 1dsjA6 VAL 57 HG23 -0.35 0.02 0.03 -0.04 0.95 0.61 1dsjA6 GLU 58 H 0.12 0.69 -0.21 -0.55 8.60 8.65 1dsjA6 GLU 58 HA 0.07 -0.05 0.43 -0.75 4.29 3.99 1dsjA6 GLU 58 HB2 0.08 0.13 0.11 -0.04 2.09 2.37 1dsjA6 GLU 58 HB3 0.05 0.01 -0.00 -0.04 1.99 2.00 1dsjA6 GLU 58 HG2 0.11 -0.05 0.03 -0.04 2.34 2.39 1dsjA6 GLU 58 HG3 0.08 -0.01 -0.01 -0.04 2.34 2.36 1dsjA6 ALA 59 H 0.04 0.47 -0.65 -0.55 8.40 7.71 1dsjA6 ALA 59 HA 0.03 0.08 0.61 -0.75 4.34 4.30 1dsjA6 ALA 59 HB3 0.02 0.04 0.13 -0.04 1.41 1.56 1dsjA6 ILE 60 H 0.03 0.46 -0.22 -0.55 8.25 7.97 1dsjA6 ILE 60 HA 0.02 0.14 0.74 -0.75 4.18 4.33 1dsjA6 ILE 60 HB 0.03 0.01 0.22 -0.04 1.89 2.11 1dsjA6 ILE 60 HG12 0.00 0.00 -0.06 -0.04 1.49 1.40 1dsjA6 ILE 60 HG13 0.01 0.26 0.11 -0.04 1.21 1.55 1dsjA6 ILE 60 HG23 0.01 -0.01 0.01 -0.04 0.93 0.90 1dsjA6 ILE 60 HD13 -0.02 -0.03 -0.04 -0.04 0.88 0.75 1dsjA6 ILE 61 H 0.04 0.61 0.18 -0.55 8.25 8.54 1dsjA6 ILE 61 HA 0.03 -0.05 0.43 -0.75 4.18 3.84 1dsjA6 ILE 61 HB 0.03 -0.01 0.06 -0.04 1.89 1.93 1dsjA6 ILE 61 HG12 0.06 -0.03 0.00 -0.04 1.49 1.48 1dsjA6 ILE 61 HG13 0.05 0.03 0.18 -0.04 1.21 1.42 1dsjA6 ILE 61 HG23 0.07 0.05 0.05 -0.04 0.93 1.06 1dsjA6 ILE 61 HD13 0.02 0.01 -0.25 -0.04 0.88 0.63 1dsjA6 ARG 62 H 0.03 0.41 -0.32 -0.55 8.46 8.03 1dsjA6 ARG 62 HA 0.02 0.00 0.32 -0.75 4.34 3.93 1dsjA6 ARG 62 HB2 0.03 0.10 0.07 -0.04 1.90 2.06 1dsjA6 ARG 62 HB3 0.02 -0.03 0.02 -0.04 1.80 1.78 1dsjA6 ARG 62 HG2 0.02 -0.06 0.06 -0.04 1.67 1.64 1dsjA6 ARG 62 HG3 0.03 0.10 0.14 -0.04 1.67 1.89 1dsjA6 ARG 62 HD2 0.02 -0.03 0.02 -0.04 3.22 3.19 1dsjA6 ARG 62 HD3 0.02 -0.06 0.01 -0.04 3.22 3.15 1dsjA6 ILE 63 H 0.03 0.36 -0.62 -0.55 8.25 7.47 1dsjA6 ILE 63 HA 0.04 0.14 0.87 -0.75 4.18 4.48 1dsjA6 ILE 63 HB 0.03 0.13 0.12 -0.04 1.89 2.13 1dsjA6 ILE 63 HG12 0.02 -0.03 -0.00 -0.04 1.49 1.44 1dsjA6 ILE 63 HG13 0.03 0.05 -0.15 -0.04 1.21 1.10 1dsjA6 ILE 63 HG23 0.03 -0.02 0.01 -0.04 0.93 0.90 1dsjA6 ILE 63 HD13 0.02 -0.01 -0.09 -0.04 0.88 0.76 1dsjA6 LEU 64 H 0.03 0.48 0.09 -0.55 8.37 8.43 1dsjA6 LEU 64 HA 0.04 0.07 0.41 -0.75 4.35 4.11 1dsjA6 LEU 64 HB2 0.03 0.12 -0.00 -0.04 1.64 1.74 1dsjA6 LEU 64 HB3 0.03 0.03 0.32 -0.04 1.64 1.98 1dsjA6 LEU 64 HG 0.03 -0.00 0.01 -0.04 1.64 1.64 1dsjA6 LEU 64 HD13 0.03 0.01 -0.00 -0.04 0.93 0.92 1dsjA6 LEU 64 HD23 0.02 0.00 0.02 -0.04 0.89 0.90 1dsjA6 GLN 65 H 0.03 0.24 0.14 -0.55 8.47 8.33 1dsjA6 GLN 65 HA 0.07 0.04 0.50 -0.75 4.36 4.21 1dsjA6 GLN 65 HB2 0.04 0.01 0.14 -0.04 2.15 2.30 1dsjA6 GLN 65 HB3 0.01 0.03 0.12 -0.04 2.02 2.14 1dsjA6 GLN 65 HG2 0.01 -0.02 0.10 -0.04 2.40 2.46 1dsjA6 GLN 65 HG3 0.02 0.10 -0.18 -0.04 2.39 2.29 1dsjA6 GLN 65 HE21 -0.06 0.02 -0.12 -0.04 6.97 6.78 1dsjA6 GLN 65 HE22 -0.08 0.01 -0.04 -0.04 7.69 7.54 1dsjA6 GLN 66 H 0.07 0.14 -1.30 -0.55 8.47 6.83 1dsjA6 GLN 66 HA 0.15 0.10 0.53 -0.75 4.36 4.39 1dsjA6 GLN 66 HB2 0.05 0.07 -0.25 -0.04 2.15 1.99 1dsjA6 GLN 66 HB3 0.07 0.03 -0.01 -0.04 2.02 2.07 1dsjA6 GLN 66 HG2 0.06 0.04 0.07 -0.04 2.40 2.53 1dsjA6 GLN 66 HG3 0.10 -0.08 0.08 -0.04 2.39 2.45 1dsjA6 GLN 66 HE21 0.01 -0.06 0.01 -0.04 6.97 6.88 1dsjA6 GLN 66 HE22 0.03 -0.01 0.04 -0.04 7.69 7.71 1dsjA6 LEU 67 H 0.09 0.49 -0.09 -0.55 8.37 8.31 1dsjA6 LEU 67 HA 0.08 0.13 0.67 -0.75 4.35 4.48 1dsjA6 LEU 67 HB2 0.08 0.13 0.21 -0.04 1.64 2.01 1dsjA6 LEU 67 HB3 0.05 -0.04 0.10 -0.04 1.64 1.71 1dsjA6 LEU 67 HG 0.06 0.13 0.16 -0.04 1.64 1.94 1dsjA6 LEU 67 HD13 0.03 -0.01 0.08 -0.04 0.93 0.99 1dsjA6 LEU 67 HD23 0.03 -0.00 -0.03 -0.04 0.89 0.85 1dsjA6 LEU 68 H 0.13 0.30 -0.05 -0.55 8.37 8.20 1dsjA6 LEU 68 HA 0.28 0.12 0.62 -0.75 4.35 4.61 1dsjA6 LEU 68 HB2 0.09 -0.05 0.11 -0.04 1.64 1.76 1dsjA6 LEU 68 HB3 0.10 0.02 0.02 -0.04 1.64 1.74 1dsjA6 LEU 68 HG 0.11 0.15 0.08 -0.04 1.64 1.93 1dsjA6 LEU 68 HD13 0.05 -0.02 -0.09 -0.04 0.93 0.82 1dsjA6 LEU 68 HD23 0.19 0.01 -0.02 -0.04 0.89 1.03 1dsjA6 PHE 69 H 0.25 0.49 -0.30 -0.55 8.34 8.22 1dsjA6 PHE 69 HA 0.08 0.05 0.49 -0.75 4.62 4.49 1dsjA6 PHE 69 HB2 0.01 -0.05 0.13 -0.04 3.15 3.21 1dsjA6 PHE 69 HB3 0.04 0.19 0.20 -0.04 3.06 3.45 1dsjA6 PHE 69 HD2 0.03 0.03 -0.00 -0.04 7.28 7.30 1dsjA6 PHE 69 HE2 0.03 0.00 -0.02 -0.04 7.38 7.35 1dsjA6 PHE 69 HZ 0.02 0.00 -0.02 -0.04 7.32 7.29 1dsjA6 ILE 70 H 0.12 0.22 -0.54 -0.55 8.25 7.50 1dsjA6 ILE 70 HA -0.44 0.12 0.60 -0.75 4.18 3.71 1dsjA6 ILE 70 HB -0.05 -0.03 0.06 -0.04 1.89 1.84 1dsjA6 ILE 70 HG12 0.06 0.02 0.13 -0.04 1.49 1.66 1dsjA6 ILE 70 HG13 0.08 -0.07 0.18 -0.04 1.21 1.36 1dsjA6 ILE 70 HG23 0.10 0.02 0.03 -0.04 0.93 1.04 1dsjA6 ILE 70 HD13 0.01 -0.01 -0.13 -0.04 0.88 0.71 1dsjA6 HIS 71 H 0.15 0.39 -0.27 -0.55 8.41 8.13 1dsjA6 HIS 71 HA -0.04 0.06 0.47 -0.75 4.63 4.36 1dsjA6 HIS 71 HB2 0.04 0.13 0.17 -0.04 3.26 3.56 1dsjA6 HIS 71 HB3 0.11 -0.01 0.14 -0.04 3.20 3.40 1dsjA6 HIS 71 HD2 -0.09 -0.05 0.17 -0.04 6.97 6.95 1dsjA6 HIS 71 HE1 -0.04 -0.02 -0.00 -0.04 7.75 7.65 1dsjA6 PHE 72 H 0.24 0.46 -0.34 -0.55 8.34 8.15 1dsjA6 PHE 72 HA -0.10 0.05 0.51 -0.75 4.62 4.31 1dsjA6 PHE 72 HB2 -0.00 0.20 0.18 -0.04 3.15 3.49 1dsjA6 PHE 72 HB3 -0.02 -0.02 -0.06 -0.04 3.06 2.92 1dsjA6 PHE 72 HD2 -0.03 0.05 0.02 -0.04 7.28 7.28 1dsjA6 PHE 72 HE2 -0.04 -0.03 -0.02 -0.04 7.38 7.26 1dsjA6 PHE 72 HZ -0.04 -0.02 -0.02 -0.04 7.32 7.20 1dsjA6 ARG 73 H -0.10 0.53 -0.14 -0.55 8.46 8.19 1dsjA6 ARG 73 HA -0.06 -0.01 0.37 -0.75 4.34 3.88 1dsjA6 ARG 73 HB2 -0.67 0.02 0.17 -0.04 1.90 1.38 1dsjA6 ARG 73 HB3 -0.40 -0.01 0.19 -0.04 1.80 1.55 1dsjA6 ARG 73 HG2 -0.12 0.02 -0.26 -0.04 1.67 1.26 1dsjA6 ARG 73 HG3 -0.09 -0.03 0.05 -0.04 1.67 1.56 1dsjA6 ARG 73 HD2 -0.27 -0.01 -0.01 -0.04 3.22 2.89 1dsjA6 ARG 73 HD3 -0.05 -0.03 -0.02 -0.04 3.22 3.08 1dsjA6 ILE 74 H -0.07 0.36 -0.37 -0.55 8.25 7.61 1dsjA6 ILE 74 HA -0.04 0.14 0.81 -0.75 4.18 4.33 1dsjA6 ILE 74 HB -0.02 0.06 0.04 -0.04 1.89 1.93 1dsjA6 ILE 74 HG12 -0.06 0.02 -0.18 -0.04 1.49 1.23 1dsjA6 ILE 74 HG13 -0.10 0.04 -0.03 -0.04 1.21 1.09 1dsjA6 ILE 74 HG23 -0.02 -0.02 0.00 -0.04 0.93 0.85 1dsjA6 ILE 74 HD13 -0.04 -0.02 -0.01 -0.04 0.88 0.77 1dsjA6 GLY 75 H -0.03 0.34 -0.20 -0.55 8.43 7.99 1dsjA6 GLY 75 HA2 -0.05 0.11 0.65 -0.51 4.01 4.21 1dsjA6 GLY 75 HA3 -0.02 -0.02 0.24 -0.51 4.01 3.70