============================================================================= 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. TRP 6 1.040 56.808 -5.022 57.029 -99.200 -91.000 TRP6 6 1.020 54.764 -5.850 57.916 -99.200 -91.000 PHE 13 1.000 51.006 2.925 58.994 -99.200 -91.000 TRP 15 1.040 55.907 12.508 60.484 -99.200 -91.000 TRP6 15 1.020 55.552 13.224 58.243 -99.200 -91.000 TRP 22 1.040 49.427 23.433 65.024 -99.200 -91.000 TRP6 22 1.020 48.343 23.506 62.920 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2d2cH1 ILE 1 HA 0.04 0.01 0.20 -0.75 4.18 3.68 2d2cH1 ILE 1 HB 0.03 0.04 0.05 -0.04 1.89 1.97 2d2cH1 ILE 1 HG12 0.04 -0.01 -0.31 -0.04 1.49 1.16 2d2cH1 ILE 1 HG13 0.03 0.00 -0.03 -0.04 1.21 1.17 2d2cH1 ILE 1 HG23 0.05 -0.02 0.08 -0.04 0.93 0.99 2d2cH1 ILE 1 HD13 0.02 0.01 -0.02 -0.04 0.88 0.85 2d2cH1 ASP 2 H 0.11 0.20 0.08 -0.55 8.40 8.23 2d2cH1 ASP 2 HA 0.08 0.03 0.36 -0.75 4.63 4.35 2d2cH1 ASP 2 HB2 0.18 -0.03 -0.08 -0.04 2.71 2.74 2d2cH1 ASP 2 HB3 0.13 0.06 0.11 -0.04 2.70 2.96 2d2cH1 VAL 3 H 0.27 0.17 -0.36 -0.55 8.24 7.78 2d2cH1 VAL 3 HA 0.42 0.03 0.31 -0.75 4.13 4.14 2d2cH1 VAL 3 HB 0.09 0.10 0.03 -0.04 2.12 2.30 2d2cH1 VAL 3 HG13 0.06 -0.02 -0.12 -0.04 0.97 0.85 2d2cH1 VAL 3 HG23 0.02 0.02 -0.03 -0.04 0.95 0.93 2d2cH1 LEU 4 H 0.10 0.31 0.23 -0.55 8.37 8.46 2d2cH1 LEU 4 HA 0.05 -0.10 0.59 -0.75 4.35 4.13 2d2cH1 LEU 4 HB2 0.01 0.15 0.22 -0.04 1.64 1.98 2d2cH1 LEU 4 HB3 -0.02 -0.02 0.10 -0.04 1.64 1.66 2d2cH1 LEU 4 HG 0.01 0.05 0.12 -0.04 1.64 1.78 2d2cH1 LEU 4 HD13 -0.02 0.02 0.05 -0.04 0.93 0.94 2d2cH1 LEU 4 HD23 -0.01 -0.02 0.09 -0.04 0.89 0.91 2d2cH1 GLY 5 H 0.03 1.09 -0.18 -0.55 8.43 8.82 2d2cH1 GLY 5 HA2 -0.20 0.04 0.27 -0.51 4.01 3.61 2d2cH1 GLY 5 HA3 -0.30 -0.00 0.19 -0.51 4.01 3.38 2d2cH1 TRP 6 H 0.09 -0.08 -1.89 -0.55 7.97 5.54 2d2cH1 TRP 6 HA -0.03 0.10 0.81 -0.75 4.62 4.74 2d2cH1 TRP 6 HB2 -0.03 0.17 0.14 -0.04 3.23 3.47 2d2cH1 TRP 6 HB3 -0.02 -0.08 -0.03 -0.04 3.23 3.05 2d2cH1 TRP 6 HD1 -0.01 -0.19 -0.25 -0.04 7.22 6.73 2d2cH1 TRP 6 HE1 0.00 -0.06 -0.15 -0.04 10.20 9.95 2d2cH1 TRP 6 HE3 0.03 -0.06 0.03 -0.04 7.59 7.55 2d2cH1 TRP 6 HZ2 0.01 -0.01 -0.04 -0.04 7.44 7.36 2d2cH1 TRP 6 HZ3 0.05 -0.01 0.01 -0.04 7.13 7.14 2d2cH1 TRP 6 HH2 0.02 0.00 -0.01 -0.04 7.19 7.17 2d2cH1 VAL 7 H 0.16 0.28 0.21 -0.55 8.24 8.33 2d2cH1 VAL 7 HA 0.01 0.01 0.38 -0.75 4.13 3.78 2d2cH1 VAL 7 HB -0.03 -0.06 0.23 -0.04 2.12 2.22 2d2cH1 VAL 7 HG13 -0.04 0.01 0.01 -0.04 0.97 0.90 2d2cH1 VAL 7 HG23 0.04 0.02 -0.00 -0.04 0.95 0.97 2d2cH1 ALA 8 H -0.06 0.22 0.11 -0.55 8.40 8.11 2d2cH1 ALA 8 HA -0.14 -0.04 0.31 -0.75 4.34 3.71 2d2cH1 ALA 8 HB3 -0.10 0.00 0.03 -0.04 1.41 1.30 2d2cH1 LEU 9 H -0.20 -0.05 -1.30 -0.55 8.37 6.26 2d2cH1 LEU 9 HA -1.30 0.03 0.50 -0.75 4.35 2.83 2d2cH1 LEU 9 HB2 -0.09 0.15 0.29 -0.04 1.64 1.95 2d2cH1 LEU 9 HB3 -0.01 -0.10 0.20 -0.04 1.64 1.69 2d2cH1 LEU 9 HG -0.27 0.15 -0.29 -0.04 1.64 1.20 2d2cH1 LEU 9 HD13 -0.12 -0.03 0.08 -0.04 0.93 0.82 2d2cH1 LEU 9 HD23 0.07 -0.04 -0.20 -0.04 0.89 0.67 2d2cH1 LEU 10 H -0.12 0.10 0.16 -0.55 8.37 7.96 2d2cH1 LEU 10 HA 0.23 -0.01 0.35 -0.75 4.35 4.17 2d2cH1 LEU 10 HB2 0.15 -0.00 0.13 -0.04 1.64 1.87 2d2cH1 LEU 10 HB3 0.03 -0.01 0.08 -0.04 1.64 1.69 2d2cH1 LEU 10 HG 0.05 0.02 -0.28 -0.04 1.64 1.39 2d2cH1 LEU 10 HD13 0.13 -0.01 -0.01 -0.04 0.93 1.00 2d2cH1 LEU 10 HD23 0.06 -0.01 -0.03 -0.04 0.89 0.87 2d2cH1 VAL 11 H -0.12 0.20 -0.13 -0.55 8.24 7.65 2d2cH1 VAL 11 HA -0.01 -0.05 0.41 -0.75 4.13 3.71 2d2cH1 VAL 11 HB -0.15 0.19 0.08 -0.04 2.12 2.20 2d2cH1 VAL 11 HG13 -0.11 -0.03 -0.11 -0.04 0.97 0.68 2d2cH1 VAL 11 HG23 -0.05 -0.03 0.09 -0.04 0.95 0.91 2d2cH1 VAL 12 H -0.21 0.50 0.07 -0.55 8.24 8.05 2d2cH1 VAL 12 HA 0.14 -0.08 0.48 -0.75 4.13 3.92 2d2cH1 VAL 12 HB -0.14 0.26 0.21 -0.04 2.12 2.41 2d2cH1 VAL 12 HG13 0.31 -0.04 -0.01 -0.04 0.97 1.19 2d2cH1 VAL 12 HG23 -0.15 -0.04 0.14 -0.04 0.95 0.86 2d2cH1 PHE 13 H -0.18 0.44 -0.59 -0.55 8.34 7.45 2d2cH1 PHE 13 HA 0.09 -0.00 0.34 -0.75 4.62 4.30 2d2cH1 PHE 13 HB2 0.07 0.30 0.03 -0.04 3.15 3.51 2d2cH1 PHE 13 HB3 0.06 -0.04 -0.00 -0.04 3.06 3.04 2d2cH1 PHE 13 HD2 0.07 -0.04 -0.10 -0.04 7.28 7.17 2d2cH1 PHE 13 HE2 0.02 0.00 -0.01 -0.04 7.38 7.36 2d2cH1 PHE 13 HZ -0.03 0.02 -0.02 -0.04 7.32 7.25 2d2cH1 THR 14 H 0.21 0.62 -0.19 -0.55 8.28 8.37 2d2cH1 THR 14 HA 0.15 0.10 0.62 -0.75 4.39 4.51 2d2cH1 THR 14 HB 0.14 0.05 0.07 -0.04 4.32 4.54 2d2cH1 THR 14 HG23 0.10 -0.02 0.04 -0.04 1.22 1.29 2d2cH1 TRP 15 H 0.33 0.33 -0.05 -0.55 7.97 8.03 2d2cH1 TRP 15 HA 0.04 -0.01 0.53 -0.75 4.62 4.43 2d2cH1 TRP 15 HB2 0.02 0.02 0.22 -0.04 3.23 3.45 2d2cH1 TRP 15 HB3 0.05 0.18 0.25 -0.04 3.23 3.66 2d2cH1 TRP 15 HD1 0.02 0.00 0.08 -0.04 7.22 7.28 2d2cH1 TRP 15 HE1 0.01 0.01 0.03 -0.04 10.20 10.20 2d2cH1 TRP 15 HE3 0.03 0.06 0.01 -0.04 7.59 7.64 2d2cH1 TRP 15 HZ2 -0.00 0.01 0.01 -0.04 7.44 7.41 2d2cH1 TRP 15 HZ3 0.02 0.02 -0.00 -0.04 7.13 7.12 2d2cH1 TRP 15 HH2 0.00 0.01 0.00 -0.04 7.19 7.16 2d2cH1 SER 16 H 0.30 0.86 -0.04 -0.55 8.46 9.03 2d2cH1 SER 16 HA 0.00 -0.03 0.30 -0.75 4.49 4.00 2d2cH1 SER 16 HB2 0.23 0.01 0.05 -0.04 3.95 4.20 2d2cH1 SER 16 HB3 0.17 0.15 0.05 -0.04 3.93 4.26 2d2cH1 ILE 17 H 0.06 0.10 -1.18 -0.55 8.25 6.68 2d2cH1 ILE 17 HA 0.02 0.15 0.82 -0.75 4.18 4.41 2d2cH1 ILE 17 HB 0.06 0.11 0.07 -0.04 1.89 2.10 2d2cH1 ILE 17 HG12 0.05 0.03 -0.16 -0.04 1.49 1.37 2d2cH1 ILE 17 HG13 0.10 0.15 -0.04 -0.04 1.21 1.38 2d2cH1 ILE 17 HG23 0.03 -0.02 0.05 -0.04 0.93 0.94 2d2cH1 ILE 17 HD13 0.07 -0.03 0.02 -0.04 0.88 0.89 2d2cH1 ALA 18 H 0.01 0.24 0.12 -0.55 8.40 8.22 2d2cH1 ALA 18 HA 0.01 0.05 0.49 -0.75 4.34 4.14 2d2cH1 ALA 18 HB3 -0.03 0.03 0.25 -0.04 1.41 1.62 2d2cH1 MET 19 H -0.35 0.38 0.18 -0.55 8.47 8.13 2d2cH1 MET 19 HA -0.11 0.02 0.37 -0.75 4.52 4.05 2d2cH1 MET 19 HB2 -0.22 0.03 -0.04 -0.04 2.15 1.88 2d2cH1 MET 19 HB3 -0.44 -0.00 0.10 -0.04 2.03 1.65 2d2cH1 MET 19 HG2 -1.09 -0.01 -0.00 -0.04 2.63 1.48 2d2cH1 MET 19 HG3 -0.67 0.16 0.15 -0.04 2.56 2.16 2d2cH1 MET 19 HE3 -0.20 -0.00 -0.05 -0.04 2.10 1.80 2d2cH1 VAL 20 H -0.07 0.06 -0.85 -0.55 8.24 6.84 2d2cH1 VAL 20 HA 0.02 0.03 0.30 -0.75 4.13 3.73 2d2cH1 VAL 20 HB -0.01 0.15 -0.07 -0.04 2.12 2.14 2d2cH1 VAL 20 HG13 -0.02 -0.01 -0.12 -0.04 0.97 0.78 2d2cH1 VAL 20 HG23 -0.02 0.00 -0.11 -0.04 0.95 0.78 2d2cH1 VAL 21 H 0.01 0.55 -0.02 -0.55 8.24 8.23 2d2cH1 VAL 21 HA -0.02 0.01 0.31 -0.75 4.13 3.68 2d2cH1 VAL 21 HB 0.02 -0.08 0.05 -0.04 2.12 2.06 2d2cH1 VAL 21 HG13 0.01 0.06 0.11 -0.04 0.97 1.10 2d2cH1 VAL 21 HG23 0.04 0.03 0.23 -0.04 0.95 1.21 2d2cH1 TRP 22 H 0.22 0.32 -0.19 -0.55 7.97 7.78 2d2cH1 TRP 22 HA -0.03 -0.00 0.48 -0.75 4.62 4.32 2d2cH1 TRP 22 HB2 -0.03 -0.01 0.11 -0.04 3.23 3.26 2d2cH1 TRP 22 HB3 -0.05 0.14 0.13 -0.04 3.23 3.41 2d2cH1 TRP 22 HD1 -0.02 0.01 0.05 -0.04 7.22 7.23 2d2cH1 TRP 22 HE1 -0.01 0.06 -0.01 -0.04 10.20 10.20 2d2cH1 TRP 22 HE3 -0.05 0.11 -0.01 -0.04 7.59 7.60 2d2cH1 TRP 22 HZ2 -0.02 0.06 -0.17 -0.04 7.44 7.27 2d2cH1 TRP 22 HZ3 -0.04 0.02 -0.03 -0.04 7.13 7.04 2d2cH1 TRP 22 HH2 -0.02 0.02 -0.08 -0.04 7.19 7.06 2d2cH1 GLY 23 H 0.19 0.37 -0.17 -0.55 8.43 8.28 2d2cH1 GLY 23 HA2 -1.46 -0.06 0.30 -0.51 4.01 2.28 2d2cH1 GLY 23 HA3 -0.23 0.10 0.32 -0.51 4.01 3.69 2d2cH1 ARG 24 H -0.26 0.31 -0.94 -0.55 8.46 7.03 2d2cH1 ARG 24 HA -0.21 0.16 0.58 -0.75 4.34 4.12 2d2cH1 ARG 24 HB2 -0.12 0.16 0.18 -0.04 1.90 2.08 2d2cH1 ARG 24 HB3 -0.11 -0.07 0.02 -0.04 1.80 1.61 2d2cH1 ARG 24 HG2 -0.09 -0.02 -0.05 -0.04 1.67 1.47 2d2cH1 ARG 24 HG3 -0.09 0.09 -0.06 -0.04 1.67 1.57 2d2cH1 ARG 24 HD2 -0.04 -0.01 0.03 -0.04 3.22 3.16 2d2cH1 ARG 24 HD3 -0.05 -0.04 -0.00 -0.04 3.22 3.09 2d2cH1 ASN 25 H -0.30 0.27 0.19 -0.55 8.53 8.14 2d2cH1 ASN 25 HA -0.15 0.18 0.82 -0.75 4.76 4.86 2d2cH1 ASN 25 HB2 -0.06 -0.01 -0.04 -0.04 2.88 2.72 2d2cH1 ASN 25 HB3 -0.07 -0.00 0.06 -0.04 2.79 2.73 2d2cH1 ASN 25 HD21 0.06 -0.03 0.07 -0.04 7.03 7.08 2d2cH1 ASN 25 HD22 0.03 -0.00 0.05 -0.04 7.74 7.77 2d2cH1 GLY 26 H -0.66 0.37 0.22 -0.55 8.43 7.81 2d2cH1 GLY 26 HA2 0.01 0.03 0.46 -0.51 4.01 4.01 2d2cH1 GLY 26 HA3 -0.29 -0.03 0.26 -0.51 4.01 3.44 2d2cH1 LEU 27 H -0.93 0.20 -0.58 -0.55 8.37 6.52 2d2cH1 LEU 27 HA -0.24 0.15 0.52 -0.75 4.35 4.03 2d2cH1 LEU 27 HB2 -0.95 -0.01 0.04 -0.04 1.64 0.68 2d2cH1 LEU 27 HB3 -0.32 0.01 0.07 -0.04 1.64 1.37 2d2cH1 LEU 27 HG -0.20 -0.06 -0.21 -0.04 1.64 1.12 2d2cH1 LEU 27 HD13 -0.00 -0.02 -0.01 -0.04 0.93 0.86 2d2cH1 LEU 27 HD23 -0.03 0.03 0.02 -0.04 0.89 0.87