============================================================================= 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 3 1.040 7.119 4.973 -1.855 -99.200 -91.000 TRP6 3 1.020 8.819 4.605 -3.449 -99.200 -91.000 PHE 6 1.000 1.782 10.920 -6.708 -99.200 -91.000 TRP 7 1.040 7.582 9.792 -6.400 -99.200 -91.000 TRP6 7 1.020 8.131 11.830 -7.454 -99.200 -91.000 PHE 14 1.000 6.560 15.530 -15.980 -99.200 -91.000 TYR 15 0.840 8.924 7.392 -20.886 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2khfA6 GLY 1 HA2 0.16 -0.04 0.24 -0.51 4.01 3.86 2khfA6 GLY 1 HA3 -0.13 0.03 0.23 -0.51 4.01 3.63 2khfA6 ALA 2 H -0.01 0.23 0.12 -0.55 8.40 8.20 2khfA6 ALA 2 HA -0.14 0.12 0.45 -0.75 4.34 4.01 2khfA6 ALA 2 HB3 0.01 0.04 0.11 -0.04 1.41 1.52 2khfA6 TRP 3 H 0.05 0.10 -0.50 -0.55 7.97 7.08 2khfA6 TRP 3 HA 0.21 0.05 0.34 -0.75 4.62 4.47 2khfA6 TRP 3 HB2 0.39 0.03 0.02 -0.04 3.23 3.63 2khfA6 TRP 3 HB3 0.16 0.03 0.07 -0.04 3.23 3.45 2khfA6 TRP 3 HD1 0.09 -0.02 0.00 -0.04 7.22 7.25 2khfA6 TRP 3 HE1 0.07 0.06 0.04 -0.04 10.20 10.33 2khfA6 TRP 3 HE3 0.42 -0.07 -0.47 -0.04 7.59 7.43 2khfA6 TRP 3 HZ2 0.04 0.03 0.01 -0.04 7.44 7.48 2khfA6 TRP 3 HZ3 -0.01 0.00 -0.04 -0.04 7.13 7.05 2khfA6 TRP 3 HH2 0.01 0.02 -0.01 -0.04 7.19 7.17 2khfA6 LYS 4 H -1.00 0.45 -0.46 -0.55 8.42 6.86 2khfA6 LYS 4 HA 0.07 0.04 0.41 -0.75 4.32 4.08 2khfA6 LYS 4 HB2 -0.32 -0.00 0.02 -0.04 1.87 1.53 2khfA6 LYS 4 HB3 -1.35 0.03 0.10 -0.04 1.79 0.53 2khfA6 LYS 4 HG2 -0.59 0.12 0.08 -0.04 1.46 1.03 2khfA6 LYS 4 HG3 -0.44 -0.20 0.13 -0.04 1.46 0.91 2khfA6 LYS 4 HD2 -0.14 -0.03 -0.16 -0.04 1.69 1.32 2khfA6 LYS 4 HD3 -0.18 -0.01 -0.09 -0.04 1.68 1.36 2khfA6 LYS 4 HE2 -0.16 0.02 -0.02 -0.04 2.99 2.78 2khfA6 LYS 4 HE3 -0.18 0.01 -0.03 -0.04 2.99 2.75 2khfA6 ASN 5 H -0.09 0.33 -0.13 -0.55 8.53 8.10 2khfA6 ASN 5 HA 0.02 0.08 0.46 -0.75 4.76 4.57 2khfA6 ASN 5 HB2 0.03 0.10 0.16 -0.04 2.88 3.13 2khfA6 ASN 5 HB3 0.03 0.00 0.04 -0.04 2.79 2.82 2khfA6 ASN 5 HD21 -0.08 0.01 0.19 -0.04 7.03 7.12 2khfA6 ASN 5 HD22 -0.09 0.03 0.03 -0.04 7.74 7.66 2khfA6 PHE 6 H 0.24 0.34 -0.14 -0.55 8.34 8.22 2khfA6 PHE 6 HA 0.03 0.09 0.46 -0.75 4.62 4.44 2khfA6 PHE 6 HB2 -0.00 0.00 0.05 -0.04 3.15 3.16 2khfA6 PHE 6 HB3 0.04 0.01 0.15 -0.04 3.06 3.21 2khfA6 PHE 6 HD2 -0.16 -0.00 -0.01 -0.04 7.28 7.07 2khfA6 PHE 6 HE2 -0.33 0.01 -0.05 -0.04 7.38 6.97 2khfA6 PHE 6 HZ -0.24 0.01 -0.04 -0.04 7.32 7.01 2khfA6 TRP 7 H 0.32 0.74 0.04 -0.55 7.97 8.51 2khfA6 TRP 7 HA -0.39 0.02 0.39 -0.75 4.62 3.88 2khfA6 TRP 7 HB2 0.24 0.20 0.21 -0.04 3.23 3.84 2khfA6 TRP 7 HB3 0.07 -0.01 -0.02 -0.04 3.23 3.23 2khfA6 TRP 7 HD1 0.55 -0.02 -0.07 -0.04 7.22 7.64 2khfA6 TRP 7 HE1 0.02 -0.01 -0.01 -0.04 10.20 10.16 2khfA6 TRP 7 HE3 -0.11 -0.05 0.08 -0.04 7.59 7.47 2khfA6 TRP 7 HZ2 0.00 0.01 -0.00 -0.04 7.44 7.40 2khfA6 TRP 7 HZ3 -0.10 -0.01 0.01 -0.04 7.13 6.99 2khfA6 TRP 7 HH2 -0.03 0.02 -0.00 -0.04 7.19 7.13 2khfA6 SER 8 H 0.21 0.48 -0.25 -0.55 8.46 8.35 2khfA6 SER 8 HA 0.14 -0.00 0.46 -0.75 4.49 4.33 2khfA6 SER 8 HB2 0.08 -0.05 0.08 -0.04 3.95 4.02 2khfA6 SER 8 HB3 0.10 0.07 0.15 -0.04 3.93 4.21 2khfA6 SER 9 H 0.03 0.30 -0.52 -0.55 8.46 7.73 2khfA6 SER 9 HA 0.05 0.01 0.45 -0.75 4.49 4.24 2khfA6 SER 9 HB2 0.07 0.21 0.23 -0.04 3.95 4.42 2khfA6 SER 9 HB3 0.03 0.10 0.14 -0.04 3.93 4.16 2khfA6 LEU 10 H -0.03 0.37 -0.56 -0.55 8.37 7.61 2khfA6 LEU 10 HA 0.04 0.12 0.68 -0.75 4.35 4.44 2khfA6 LEU 10 HB2 0.05 0.16 0.20 -0.04 1.64 2.01 2khfA6 LEU 10 HB3 0.12 -0.07 0.04 -0.04 1.64 1.70 2khfA6 LEU 10 HG -0.62 0.15 -0.03 -0.04 1.64 1.10 2khfA6 LEU 10 HD13 -1.09 -0.01 -0.02 -0.04 0.93 -0.23 2khfA6 LEU 10 HD23 -0.12 -0.02 -0.02 -0.04 0.89 0.70 2khfA6 ARG 11 H 0.16 0.38 0.07 -0.55 8.46 8.52 2khfA6 ARG 11 HA 0.37 -0.00 0.42 -0.75 4.34 4.37 2khfA6 ARG 11 HB2 0.11 -0.04 0.09 -0.04 1.90 2.02 2khfA6 ARG 11 HB3 0.10 0.04 0.15 -0.04 1.80 2.05 2khfA6 ARG 11 HG2 0.14 0.02 0.23 -0.04 1.67 2.02 2khfA6 ARG 11 HG3 0.19 0.07 -0.11 -0.04 1.67 1.78 2khfA6 ARG 11 HD2 0.31 -0.04 -0.05 -0.04 3.22 3.40 2khfA6 ARG 11 HD3 0.12 -0.02 0.02 -0.04 3.22 3.29 2khfA6 LYS 12 H 0.14 0.28 -0.72 -0.55 8.42 7.57 2khfA6 LYS 12 HA 0.16 0.03 0.33 -0.75 4.32 4.08 2khfA6 LYS 12 HB2 0.06 0.14 -0.03 -0.04 1.87 2.01 2khfA6 LYS 12 HB3 0.06 -0.04 0.06 -0.04 1.79 1.83 2khfA6 LYS 12 HG2 0.09 -0.03 0.05 -0.04 1.46 1.52 2khfA6 LYS 12 HG3 0.08 0.02 0.10 -0.04 1.46 1.62 2khfA6 LYS 12 HD2 0.04 0.05 0.08 -0.04 1.69 1.82 2khfA6 LYS 12 HD3 0.04 -0.05 0.02 -0.04 1.68 1.65 2khfA6 LYS 12 HE2 0.03 -0.04 -0.03 -0.04 2.99 2.91 2khfA6 LYS 12 HE3 0.05 0.04 -0.21 -0.04 2.99 2.83 2khfA6 GLY 13 H 0.11 0.52 -0.40 -0.55 8.43 8.10 2khfA6 GLY 13 HA2 -0.01 0.14 0.69 -0.51 4.01 4.33 2khfA6 GLY 13 HA3 -0.10 0.08 0.30 -0.51 4.01 3.79 2khfA6 PHE 14 H 0.23 0.27 -0.06 -0.55 8.34 8.23 2khfA6 PHE 14 HA 0.01 -0.03 0.50 -0.75 4.62 4.35 2khfA6 PHE 14 HB2 -0.01 0.09 0.16 -0.04 3.15 3.35 2khfA6 PHE 14 HB3 -0.04 -0.03 0.04 -0.04 3.06 2.98 2khfA6 PHE 14 HD2 0.01 0.03 -0.18 -0.04 7.28 7.10 2khfA6 PHE 14 HE2 0.02 0.03 -0.09 -0.04 7.38 7.30 2khfA6 PHE 14 HZ 0.03 0.01 -0.05 -0.04 7.32 7.27 2khfA6 TYR 15 H 0.26 0.59 -0.17 -0.55 8.29 8.42 2khfA6 TYR 15 HA 0.08 0.06 0.42 -0.75 4.56 4.36 2khfA6 TYR 15 HB2 0.07 0.16 0.07 -0.04 3.06 3.32 2khfA6 TYR 15 HB3 0.04 0.04 -0.08 -0.04 2.98 2.93 2khfA6 TYR 15 HD2 0.04 0.01 -0.00 -0.04 7.15 7.16 2khfA6 TYR 15 HE2 0.02 -0.01 -0.01 -0.04 6.85 6.81 2khfA6 ASP 16 H 0.13 0.19 -0.52 -0.55 8.40 7.65 2khfA6 ASP 16 HA 0.08 0.09 0.38 -0.75 4.63 4.42 2khfA6 ASP 16 HB2 0.02 0.22 0.16 -0.04 2.71 3.06 2khfA6 ASP 16 HB3 0.02 -0.04 0.00 -0.04 2.70 2.63 2khfA6 GLY 17 H 0.07 0.15 -0.50 -0.55 8.43 7.60 2khfA6 GLY 17 HA2 0.05 0.08 0.29 -0.51 4.01 3.92 2khfA6 GLY 17 HA3 0.03 0.22 0.70 -0.51 4.01 4.45 2khfA6 GLU 18 H 0.01 0.23 0.11 -0.55 8.60 8.40 2khfA6 GLU 18 HA 0.01 0.02 0.40 -0.75 4.29 3.97 2khfA6 GLU 18 HB2 -0.20 0.06 0.10 -0.04 2.09 2.01 2khfA6 GLU 18 HB3 -0.15 0.02 0.03 -0.04 1.99 1.84 2khfA6 GLU 18 HG2 -0.06 -0.01 0.01 -0.04 2.34 2.24 2khfA6 GLU 18 HG3 -0.08 0.06 0.06 -0.04 2.34 2.34 2khfA6 ALA 19 H 0.12 0.40 -0.24 -0.55 8.40 8.12 2khfA6 ALA 19 HA 0.28 0.03 0.36 -0.75 4.34 4.26 2khfA6 ALA 19 HB3 0.03 0.00 0.01 -0.04 1.41 1.42 2khfA6 GLY 20 H 0.05 0.31 -0.42 -0.55 8.43 7.82 2khfA6 GLY 20 HA2 0.03 0.23 0.92 -0.51 4.01 4.68 2khfA6 GLY 20 HA3 0.02 0.05 0.24 -0.51 4.01 3.81 2khfA6 ARG 21 H 0.03 0.65 0.25 -0.55 8.46 8.84 2khfA6 ARG 21 HA 0.02 0.08 0.37 -0.75 4.34 4.05 2khfA6 ARG 21 HB2 0.02 0.12 0.02 -0.04 1.90 2.02 2khfA6 ARG 21 HB3 0.01 -0.03 -0.10 -0.04 1.80 1.64 2khfA6 ARG 21 HG2 0.01 -0.01 0.05 -0.04 1.67 1.68 2khfA6 ARG 21 HG3 0.01 0.01 0.04 -0.04 1.67 1.70 2khfA6 ARG 21 HD2 0.01 0.01 -0.02 -0.04 3.22 3.18 2khfA6 ARG 21 HD3 0.01 0.01 -0.05 -0.04 3.22 3.14 2khfA6 ALA 22 H 0.04 0.28 -0.38 -0.55 8.40 7.80 2khfA6 ALA 22 HA 0.02 0.07 0.50 -0.75 4.34 4.18 2khfA6 ALA 22 HB3 0.06 0.01 0.06 -0.04 1.41 1.50 2khfA6 ILE 23 H 0.03 0.42 -0.50 -0.55 8.25 7.65 2khfA6 ILE 23 HA 0.02 0.11 0.69 -0.75 4.18 4.26 2khfA6 ILE 23 HB 0.02 0.08 0.13 -0.04 1.89 2.08 2khfA6 ILE 23 HG12 0.04 -0.02 -0.07 -0.04 1.49 1.40 2khfA6 ILE 23 HG13 0.02 0.02 0.07 -0.04 1.21 1.27 2khfA6 ILE 23 HG23 0.01 -0.01 0.09 -0.04 0.93 0.98 2khfA6 ILE 23 HD13 0.04 -0.01 -0.20 -0.04 0.88 0.67 2khfA6 ARG 24 H 0.02 0.25 -0.70 -0.55 8.46 7.48 2khfA6 ARG 24 HA 0.01 0.07 0.39 -0.75 4.34 4.06 2khfA6 ARG 24 HB2 0.01 0.24 0.11 -0.04 1.90 2.22 2khfA6 ARG 24 HB3 0.01 -0.06 -0.05 -0.04 1.80 1.66 2khfA6 ARG 24 HG2 0.01 -0.05 0.05 -0.04 1.67 1.64 2khfA6 ARG 24 HG3 0.01 -0.01 0.05 -0.04 1.67 1.68 2khfA6 ARG 24 HD2 0.01 -0.08 0.04 -0.04 3.22 3.15 2khfA6 ARG 24 HD3 0.01 0.01 0.17 -0.04 3.22 3.38 2khfA6 ARG 25 H 0.01 0.12 -0.52 -0.55 8.46 7.52 2khfA6 ARG 25 HA 0.01 0.05 0.12 -0.75 4.34 3.76 2khfA6 ARG 25 HB2 0.01 0.03 -0.01 -0.04 1.90 1.89 2khfA6 ARG 25 HB3 0.01 -0.01 0.03 -0.04 1.80 1.79 2khfA6 ARG 25 HG2 0.01 -0.03 -0.01 -0.04 1.67 1.60 2khfA6 ARG 25 HG3 0.02 0.11 0.05 -0.04 1.67 1.81 2khfA6 ARG 25 HD2 0.01 0.01 0.02 -0.04 3.22 3.23 2khfA6 ARG 25 HD3 0.01 -0.01 0.01 -0.04 3.22 3.19