============================================================================= 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 7.032 5.202 8.949 -99.200 -91.000 TRP 5 1.040 0.999 -2.855 -0.401 -99.200 -91.000 TRP6 5 1.020 -0.665 -3.496 -1.895 -99.200 -91.000 PHE 20 1.000 -1.870 -23.427 -7.829 -99.200 -91.000 HIS 22 0.900 -11.984 -27.425 -5.069 -99.200 -91.000 PHE 23 1.000 -11.131 -23.428 -9.918 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1dsjA12 TYR 50 H -0.26 0.17 0.07 -0.55 8.29 7.72 1dsjA12 TYR 50 HA 0.03 0.00 0.18 -0.75 4.56 4.01 1dsjA12 TYR 50 HB2 0.02 0.01 -0.01 -0.04 3.06 3.04 1dsjA12 TYR 50 HB3 0.01 -0.01 0.09 -0.04 2.98 3.03 1dsjA12 TYR 50 HD2 0.01 -0.01 0.04 -0.04 7.15 7.15 1dsjA12 TYR 50 HE2 0.01 0.02 0.02 -0.04 6.85 6.85 1dsjA12 GLY 51 H 0.12 0.29 0.06 -0.55 8.43 8.35 1dsjA12 GLY 51 HA2 0.12 0.10 0.43 -0.51 4.01 4.15 1dsjA12 GLY 51 HA3 0.15 0.08 0.42 -0.51 4.01 4.16 1dsjA12 ASP 52 H 0.11 0.59 -0.69 -0.55 8.40 7.85 1dsjA12 ASP 52 HA 0.19 0.15 0.58 -0.75 4.63 4.79 1dsjA12 ASP 52 HB2 0.06 0.08 0.05 -0.04 2.71 2.86 1dsjA12 ASP 52 HB3 0.07 0.00 0.15 -0.04 2.70 2.88 1dsjA12 THR 53 H 0.08 0.23 -0.77 -0.55 8.28 7.27 1dsjA12 THR 53 HA -0.03 0.13 0.44 -0.75 4.39 4.17 1dsjA12 THR 53 HB -0.09 0.07 0.08 -0.04 4.32 4.34 1dsjA12 THR 53 HG23 -0.50 0.04 -0.06 -0.04 1.22 0.66 1dsjA12 TRP 54 H 0.15 0.19 -0.39 -0.55 7.97 7.37 1dsjA12 TRP 54 HA 0.00 0.04 0.34 -0.75 4.62 4.25 1dsjA12 TRP 54 HB2 0.00 0.06 0.01 -0.04 3.23 3.26 1dsjA12 TRP 54 HB3 -0.00 0.02 0.05 -0.04 3.23 3.26 1dsjA12 TRP 54 HD1 0.01 0.28 0.17 -0.04 7.22 7.63 1dsjA12 TRP 54 HE1 0.01 0.03 0.06 -0.04 10.20 10.25 1dsjA12 TRP 54 HE3 -0.00 -0.06 0.05 -0.04 7.59 7.54 1dsjA12 TRP 54 HZ2 0.00 0.03 0.01 -0.04 7.44 7.44 1dsjA12 TRP 54 HZ3 -0.00 0.01 0.01 -0.04 7.13 7.10 1dsjA12 TRP 54 HH2 -0.00 0.03 0.00 -0.04 7.19 7.18 1dsjA12 ALA 55 H 0.13 0.49 -0.59 -0.55 8.40 7.88 1dsjA12 ALA 55 HA 0.10 0.05 0.39 -0.75 4.34 4.12 1dsjA12 ALA 55 HB3 0.05 0.02 0.07 -0.04 1.41 1.52 1dsjA12 GLY 56 H 0.02 0.49 -0.30 -0.55 8.43 8.09 1dsjA12 GLY 56 HA2 0.01 0.10 0.48 -0.51 4.01 4.08 1dsjA12 GLY 56 HA3 -0.03 0.07 0.32 -0.51 4.01 3.87 1dsjA12 VAL 57 H -0.02 0.22 -0.05 -0.55 8.24 7.85 1dsjA12 VAL 57 HA 0.00 0.03 0.38 -0.75 4.13 3.79 1dsjA12 VAL 57 HB 0.24 0.19 0.25 -0.04 2.12 2.75 1dsjA12 VAL 57 HG13 0.24 -0.00 -0.05 -0.04 0.97 1.12 1dsjA12 VAL 57 HG23 -0.36 0.02 0.03 -0.04 0.95 0.61 1dsjA12 GLU 58 H 0.12 0.69 -0.17 -0.55 8.60 8.69 1dsjA12 GLU 58 HA 0.07 -0.05 0.42 -0.75 4.29 3.98 1dsjA12 GLU 58 HB2 0.09 0.11 0.11 -0.04 2.09 2.36 1dsjA12 GLU 58 HB3 0.05 0.03 -0.03 -0.04 1.99 2.00 1dsjA12 GLU 58 HG2 0.10 -0.03 0.03 -0.04 2.34 2.39 1dsjA12 GLU 58 HG3 0.06 0.00 0.00 -0.04 2.34 2.36 1dsjA12 ALA 59 H 0.04 0.49 -0.61 -0.55 8.40 7.77 1dsjA12 ALA 59 HA 0.03 0.06 0.56 -0.75 4.34 4.23 1dsjA12 ALA 59 HB3 0.02 0.04 0.13 -0.04 1.41 1.56 1dsjA12 ILE 60 H 0.03 0.44 -0.22 -0.55 8.25 7.95 1dsjA12 ILE 60 HA 0.02 0.14 0.66 -0.75 4.18 4.24 1dsjA12 ILE 60 HB 0.02 0.01 0.16 -0.04 1.89 2.04 1dsjA12 ILE 60 HG12 0.00 -0.01 -0.06 -0.04 1.49 1.39 1dsjA12 ILE 60 HG13 0.01 0.27 0.10 -0.04 1.21 1.54 1dsjA12 ILE 60 HG23 0.01 -0.01 -0.02 -0.04 0.93 0.87 1dsjA12 ILE 60 HD13 -0.02 -0.04 -0.05 -0.04 0.88 0.74 1dsjA12 ILE 61 H 0.04 0.62 0.14 -0.55 8.25 8.51 1dsjA12 ILE 61 HA 0.03 -0.05 0.41 -0.75 4.18 3.82 1dsjA12 ILE 61 HB 0.03 -0.03 0.05 -0.04 1.89 1.90 1dsjA12 ILE 61 HG12 0.06 -0.04 -0.01 -0.04 1.49 1.45 1dsjA12 ILE 61 HG13 0.04 0.10 0.17 -0.04 1.21 1.48 1dsjA12 ILE 61 HG23 0.07 0.06 0.01 -0.04 0.93 1.03 1dsjA12 ILE 61 HD13 0.02 0.01 -0.28 -0.04 0.88 0.58 1dsjA12 ARG 62 H 0.03 0.47 -0.32 -0.55 8.46 8.09 1dsjA12 ARG 62 HA 0.03 -0.01 0.34 -0.75 4.34 3.95 1dsjA12 ARG 62 HB2 0.03 0.19 0.17 -0.04 1.90 2.24 1dsjA12 ARG 62 HB3 0.03 0.09 -0.00 -0.04 1.80 1.87 1dsjA12 ARG 62 HG2 0.03 -0.05 0.09 -0.04 1.67 1.70 1dsjA12 ARG 62 HG3 0.02 -0.01 0.02 -0.04 1.67 1.66 1dsjA12 ARG 62 HD2 0.02 0.00 -0.06 -0.04 3.22 3.15 1dsjA12 ARG 62 HD3 0.03 0.04 -0.41 -0.04 3.22 2.84 1dsjA12 ILE 63 H 0.03 0.33 -0.70 -0.55 8.25 7.37 1dsjA12 ILE 63 HA 0.04 0.09 0.86 -0.75 4.18 4.42 1dsjA12 ILE 63 HB 0.03 -0.02 -0.06 -0.04 1.89 1.80 1dsjA12 ILE 63 HG12 0.03 -0.01 0.18 -0.04 1.49 1.65 1dsjA12 ILE 63 HG13 0.03 -0.04 0.20 -0.04 1.21 1.36 1dsjA12 ILE 63 HG23 0.02 0.04 0.07 -0.04 0.93 1.02 1dsjA12 ILE 63 HD13 0.02 -0.01 0.05 -0.04 0.88 0.90 1dsjA12 LEU 64 H 0.04 0.51 -0.32 -0.55 8.37 8.06 1dsjA12 LEU 64 HA 0.04 0.21 0.85 -0.75 4.35 4.69 1dsjA12 LEU 64 HB2 0.03 0.17 -0.06 -0.04 1.64 1.74 1dsjA12 LEU 64 HB3 0.03 -0.02 0.30 -0.04 1.64 1.91 1dsjA12 LEU 64 HG 0.03 -0.07 0.11 -0.04 1.64 1.67 1dsjA12 LEU 64 HD13 0.03 0.02 0.01 -0.04 0.93 0.95 1dsjA12 LEU 64 HD23 0.03 0.00 0.01 -0.04 0.89 0.88 1dsjA12 GLN 65 H 0.04 0.19 0.14 -0.55 8.47 8.30 1dsjA12 GLN 65 HA 0.09 0.06 0.42 -0.75 4.36 4.18 1dsjA12 GLN 65 HB2 0.05 0.01 0.16 -0.04 2.15 2.33 1dsjA12 GLN 65 HB3 0.03 0.04 0.13 -0.04 2.02 2.18 1dsjA12 GLN 65 HG2 0.03 0.02 -0.14 -0.04 2.40 2.27 1dsjA12 GLN 65 HG3 -0.00 0.04 0.02 -0.04 2.39 2.41 1dsjA12 GLN 65 HE21 -0.03 0.02 -0.05 -0.04 6.97 6.88 1dsjA12 GLN 65 HE22 0.00 -0.02 -0.00 -0.04 7.69 7.63 1dsjA12 GLN 66 H 0.08 0.29 -1.11 -0.55 8.47 7.18 1dsjA12 GLN 66 HA 0.18 0.12 0.58 -0.75 4.36 4.48 1dsjA12 GLN 66 HB2 0.06 0.08 0.02 -0.04 2.15 2.27 1dsjA12 GLN 66 HB3 0.08 0.06 0.11 -0.04 2.02 2.22 1dsjA12 GLN 66 HG2 0.11 -0.05 -0.04 -0.04 2.40 2.38 1dsjA12 GLN 66 HG3 0.13 -0.07 0.08 -0.04 2.39 2.49 1dsjA12 GLN 66 HE21 0.03 -0.08 0.05 -0.04 6.97 6.92 1dsjA12 GLN 66 HE22 0.03 -0.08 0.09 -0.04 7.69 7.69 1dsjA12 LEU 67 H 0.10 0.37 -0.01 -0.55 8.37 8.29 1dsjA12 LEU 67 HA 0.08 0.13 0.49 -0.75 4.35 4.29 1dsjA12 LEU 67 HB2 0.08 0.07 0.08 -0.04 1.64 1.82 1dsjA12 LEU 67 HB3 0.04 0.01 0.06 -0.04 1.64 1.71 1dsjA12 LEU 67 HG 0.06 -0.00 0.08 -0.04 1.64 1.74 1dsjA12 LEU 67 HD13 0.03 0.02 0.07 -0.04 0.93 1.01 1dsjA12 LEU 67 HD23 0.04 0.00 -0.01 -0.04 0.89 0.88 1dsjA12 LEU 68 H 0.15 0.13 -0.27 -0.55 8.37 7.84 1dsjA12 LEU 68 HA 0.29 0.14 0.60 -0.75 4.35 4.63 1dsjA12 LEU 68 HB2 0.15 -0.04 0.08 -0.04 1.64 1.79 1dsjA12 LEU 68 HB3 0.27 0.05 0.00 -0.04 1.64 1.92 1dsjA12 LEU 68 HG 0.13 0.04 -0.01 -0.04 1.64 1.76 1dsjA12 LEU 68 HD13 0.10 -0.00 -0.06 -0.04 0.93 0.92 1dsjA12 LEU 68 HD23 0.22 0.02 -0.05 -0.04 0.89 1.04 1dsjA12 PHE 69 H 0.26 0.36 -0.46 -0.55 8.34 7.95 1dsjA12 PHE 69 HA 0.10 0.04 0.48 -0.75 4.62 4.48 1dsjA12 PHE 69 HB2 0.03 -0.02 0.17 -0.04 3.15 3.28 1dsjA12 PHE 69 HB3 0.05 0.08 0.28 -0.04 3.06 3.43 1dsjA12 PHE 69 HD2 0.03 0.03 0.03 -0.04 7.28 7.33 1dsjA12 PHE 69 HE2 0.03 0.00 -0.01 -0.04 7.38 7.35 1dsjA12 PHE 69 HZ 0.02 0.00 -0.02 -0.04 7.32 7.29 1dsjA12 ILE 70 H 0.10 0.33 -0.48 -0.55 8.25 7.65 1dsjA12 ILE 70 HA -0.49 0.11 0.61 -0.75 4.18 3.65 1dsjA12 ILE 70 HB -0.07 -0.03 0.05 -0.04 1.89 1.81 1dsjA12 ILE 70 HG12 0.05 -0.03 0.07 -0.04 1.49 1.53 1dsjA12 ILE 70 HG13 0.07 -0.02 0.21 -0.04 1.21 1.42 1dsjA12 ILE 70 HG23 0.04 0.04 0.03 -0.04 0.93 0.99 1dsjA12 ILE 70 HD13 0.01 -0.01 -0.13 -0.04 0.88 0.71 1dsjA12 HIS 71 H 0.13 0.35 -0.32 -0.55 8.41 8.02 1dsjA12 HIS 71 HA -0.07 0.04 0.45 -0.75 4.63 4.30 1dsjA12 HIS 71 HB2 0.00 0.11 0.16 -0.04 3.26 3.49 1dsjA12 HIS 71 HB3 0.03 0.00 0.15 -0.04 3.20 3.34 1dsjA12 HIS 71 HD2 -0.11 -0.03 0.16 -0.04 6.97 6.94 1dsjA12 HIS 71 HE1 -0.09 -0.02 -0.01 -0.04 7.75 7.59 1dsjA12 PHE 72 H 0.19 0.52 -0.33 -0.55 8.34 8.16 1dsjA12 PHE 72 HA -0.14 0.11 0.51 -0.75 4.62 4.35 1dsjA12 PHE 72 HB2 -0.01 0.18 0.16 -0.04 3.15 3.45 1dsjA12 PHE 72 HB3 -0.02 -0.03 -0.06 -0.04 3.06 2.91 1dsjA12 PHE 72 HD2 -0.02 0.06 0.01 -0.04 7.28 7.29 1dsjA12 PHE 72 HE2 -0.03 -0.03 -0.02 -0.04 7.38 7.26 1dsjA12 PHE 72 HZ -0.04 -0.03 -0.02 -0.04 7.32 7.19 1dsjA12 ARG 73 H -0.11 0.57 -0.07 -0.55 8.46 8.30 1dsjA12 ARG 73 HA -0.05 -0.02 0.36 -0.75 4.34 3.88 1dsjA12 ARG 73 HB2 -0.82 0.08 0.19 -0.04 1.90 1.31 1dsjA12 ARG 73 HB3 -0.39 -0.02 0.18 -0.04 1.80 1.53 1dsjA12 ARG 73 HG2 -0.21 -0.05 -0.03 -0.04 1.67 1.33 1dsjA12 ARG 73 HG3 -0.10 0.02 -0.10 -0.04 1.67 1.45 1dsjA12 ARG 73 HD2 -0.04 -0.02 0.02 -0.04 3.22 3.13 1dsjA12 ARG 73 HD3 0.03 -0.04 0.01 -0.04 3.22 3.18 1dsjA12 ILE 74 H -0.09 0.33 -0.43 -0.55 8.25 7.51 1dsjA12 ILE 74 HA -0.04 0.12 0.77 -0.75 4.18 4.27 1dsjA12 ILE 74 HB -0.02 0.06 0.05 -0.04 1.89 1.94 1dsjA12 ILE 74 HG12 -0.06 -0.00 -0.14 -0.04 1.49 1.24 1dsjA12 ILE 74 HG13 -0.10 0.06 -0.01 -0.04 1.21 1.12 1dsjA12 ILE 74 HG23 -0.02 -0.02 -0.02 -0.04 0.93 0.82 1dsjA12 ILE 74 HD13 -0.04 -0.02 -0.01 -0.04 0.88 0.76 1dsjA12 GLY 75 H -0.07 0.35 -0.20 -0.55 8.43 7.96 1dsjA12 GLY 75 HA2 -0.07 0.00 0.33 -0.51 4.01 3.76 1dsjA12 GLY 75 HA3 -0.23 0.09 0.29 -0.51 4.01 3.65