============================================================================= 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 6.322 6.469 -1.822 -99.200 -91.000 TRP6 3 1.020 8.159 5.663 -3.064 -99.200 -91.000 PHE 6 1.000 1.852 11.551 -8.339 -99.200 -91.000 TRP 7 1.040 7.685 10.251 -7.159 -99.200 -91.000 TRP6 7 1.020 8.429 12.047 -8.496 -99.200 -91.000 PHE 14 1.000 7.110 15.334 -16.107 -99.200 -91.000 TYR 15 0.840 11.035 7.946 -21.788 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2khfA12 GLY 1 HA2 -0.03 0.06 0.21 -0.51 4.01 3.74 2khfA12 GLY 1 HA3 -0.13 -0.15 0.25 -0.51 4.01 3.47 2khfA12 ALA 2 H -0.49 -0.10 0.18 -0.55 8.40 7.43 2khfA12 ALA 2 HA -0.10 0.13 0.44 -0.75 4.34 4.06 2khfA12 ALA 2 HB3 0.01 0.08 0.02 -0.04 1.41 1.48 2khfA12 TRP 3 H -0.05 0.16 0.20 -0.55 7.97 7.73 2khfA12 TRP 3 HA 0.18 0.13 0.46 -0.75 4.62 4.63 2khfA12 TRP 3 HB2 0.35 0.06 0.08 -0.04 3.23 3.68 2khfA12 TRP 3 HB3 0.13 0.08 0.14 -0.04 3.23 3.54 2khfA12 TRP 3 HD1 0.08 0.05 0.09 -0.04 7.22 7.40 2khfA12 TRP 3 HE1 0.06 0.09 0.05 -0.04 10.20 10.36 2khfA12 TRP 3 HE3 0.41 -0.04 -0.44 -0.04 7.59 7.48 2khfA12 TRP 3 HZ2 0.04 0.06 0.02 -0.04 7.44 7.51 2khfA12 TRP 3 HZ3 0.01 0.03 -0.03 -0.04 7.13 7.09 2khfA12 TRP 3 HH2 0.01 0.05 -0.00 -0.04 7.19 7.20 2khfA12 LYS 4 H -0.99 0.01 -0.23 -0.55 8.42 6.65 2khfA12 LYS 4 HA 0.07 0.11 0.43 -0.75 4.32 4.18 2khfA12 LYS 4 HB2 -0.33 0.08 -0.01 -0.04 1.87 1.57 2khfA12 LYS 4 HB3 -1.35 0.04 0.07 -0.04 1.79 0.51 2khfA12 LYS 4 HG2 -0.62 0.13 -0.01 -0.04 1.46 0.93 2khfA12 LYS 4 HG3 -0.49 -0.29 -0.04 -0.04 1.46 0.61 2khfA12 LYS 4 HD2 -0.19 0.07 -0.09 -0.04 1.69 1.45 2khfA12 LYS 4 HD3 -0.16 0.03 -0.31 -0.04 1.68 1.21 2khfA12 LYS 4 HE2 -0.13 -0.01 -0.10 -0.04 2.99 2.71 2khfA12 LYS 4 HE3 -0.24 0.01 -0.04 -0.04 2.99 2.68 2khfA12 ASN 5 H -0.12 0.13 -0.25 -0.55 8.53 7.74 2khfA12 ASN 5 HA 0.00 0.10 0.43 -0.75 4.76 4.53 2khfA12 ASN 5 HB2 0.01 0.12 0.10 -0.04 2.88 3.07 2khfA12 ASN 5 HB3 0.01 0.03 0.03 -0.04 2.79 2.82 2khfA12 ASN 5 HD21 -0.06 0.04 -0.04 -0.04 7.03 6.93 2khfA12 ASN 5 HD22 -0.03 0.01 -0.01 -0.04 7.74 7.67 2khfA12 PHE 6 H 0.21 0.31 -0.20 -0.55 8.34 8.10 2khfA12 PHE 6 HA -0.01 0.11 0.48 -0.75 4.62 4.45 2khfA12 PHE 6 HB2 -0.03 0.03 0.07 -0.04 3.15 3.18 2khfA12 PHE 6 HB3 0.00 -0.01 0.18 -0.04 3.06 3.19 2khfA12 PHE 6 HD2 -0.21 -0.00 -0.00 -0.04 7.28 7.02 2khfA12 PHE 6 HE2 -0.35 0.01 -0.04 -0.04 7.38 6.96 2khfA12 PHE 6 HZ -0.24 0.02 -0.04 -0.04 7.32 7.01 2khfA12 TRP 7 H 0.30 0.70 0.04 -0.55 7.97 8.46 2khfA12 TRP 7 HA -0.40 0.03 0.39 -0.75 4.62 3.89 2khfA12 TRP 7 HB2 0.21 0.18 0.25 -0.04 3.23 3.82 2khfA12 TRP 7 HB3 0.04 -0.01 -0.01 -0.04 3.23 3.21 2khfA12 TRP 7 HD1 0.53 -0.04 -0.04 -0.04 7.22 7.63 2khfA12 TRP 7 HE1 0.01 -0.01 0.01 -0.04 10.20 10.16 2khfA12 TRP 7 HE3 -0.20 -0.06 0.09 -0.04 7.59 7.38 2khfA12 TRP 7 HZ2 -0.02 0.01 0.00 -0.04 7.44 7.39 2khfA12 TRP 7 HZ3 -0.23 -0.01 0.01 -0.04 7.13 6.86 2khfA12 TRP 7 HH2 -0.07 0.02 -0.00 -0.04 7.19 7.10 2khfA12 SER 8 H 0.17 0.45 -0.26 -0.55 8.46 8.27 2khfA12 SER 8 HA 0.08 0.01 0.46 -0.75 4.49 4.29 2khfA12 SER 8 HB2 0.05 -0.03 0.10 -0.04 3.95 4.03 2khfA12 SER 8 HB3 0.06 0.22 0.16 -0.04 3.93 4.33 2khfA12 SER 9 H -0.02 0.30 -0.45 -0.55 8.46 7.75 2khfA12 SER 9 HA 0.01 0.02 0.44 -0.75 4.49 4.20 2khfA12 SER 9 HB2 0.03 0.23 0.23 -0.04 3.95 4.40 2khfA12 SER 9 HB3 -0.02 0.07 0.12 -0.04 3.93 4.06 2khfA12 LEU 10 H -0.15 0.35 -0.60 -0.55 8.37 7.41 2khfA12 LEU 10 HA -0.09 0.11 0.66 -0.75 4.35 4.28 2khfA12 LEU 10 HB2 -0.25 0.19 0.21 -0.04 1.64 1.75 2khfA12 LEU 10 HB3 -0.41 -0.07 0.03 -0.04 1.64 1.15 2khfA12 LEU 10 HG -0.94 0.22 -0.02 -0.04 1.64 0.86 2khfA12 LEU 10 HD13 -1.29 -0.02 -0.04 -0.04 0.93 -0.46 2khfA12 LEU 10 HD23 -0.29 -0.02 -0.02 -0.04 0.89 0.51 2khfA12 ARG 11 H -0.01 0.42 0.08 -0.55 8.46 8.40 2khfA12 ARG 11 HA 0.11 -0.02 0.40 -0.75 4.34 4.07 2khfA12 ARG 11 HB2 0.15 -0.02 0.11 -0.04 1.90 2.09 2khfA12 ARG 11 HB3 0.07 0.07 0.19 -0.04 1.80 2.09 2khfA12 ARG 11 HG2 0.07 0.25 0.07 -0.04 1.67 2.01 2khfA12 ARG 11 HG3 0.14 -0.05 -0.28 -0.04 1.67 1.45 2khfA12 ARG 11 HD2 0.09 -0.02 -0.01 -0.04 3.22 3.24 2khfA12 ARG 11 HD3 0.07 -0.03 0.05 -0.04 3.22 3.27 2khfA12 LYS 12 H 0.06 0.30 -0.62 -0.55 8.42 7.61 2khfA12 LYS 12 HA 0.08 0.04 0.35 -0.75 4.32 4.04 2khfA12 LYS 12 HB2 0.05 0.19 0.00 -0.04 1.87 2.07 2khfA12 LYS 12 HB3 0.04 -0.02 0.04 -0.04 1.79 1.80 2khfA12 LYS 12 HG2 0.02 -0.05 0.03 -0.04 1.46 1.42 2khfA12 LYS 12 HG3 0.03 0.27 0.10 -0.04 1.46 1.81 2khfA12 LYS 12 HD2 0.02 0.05 0.05 -0.04 1.69 1.77 2khfA12 LYS 12 HD3 0.02 -0.04 0.01 -0.04 1.68 1.63 2khfA12 LYS 12 HE2 0.01 -0.04 -0.04 -0.04 2.99 2.88 2khfA12 LYS 12 HE3 0.02 0.09 -0.23 -0.04 2.99 2.83 2khfA12 GLY 13 H 0.14 0.54 -0.28 -0.55 8.43 8.28 2khfA12 GLY 13 HA2 0.10 0.16 0.81 -0.51 4.01 4.57 2khfA12 GLY 13 HA3 0.14 0.07 0.32 -0.51 4.01 4.03 2khfA12 PHE 14 H 0.36 0.46 0.03 -0.55 8.34 8.64 2khfA12 PHE 14 HA 0.03 -0.07 0.47 -0.75 4.62 4.29 2khfA12 PHE 14 HB2 0.06 0.04 0.08 -0.04 3.15 3.29 2khfA12 PHE 14 HB3 0.01 0.02 -0.03 -0.04 3.06 3.02 2khfA12 PHE 14 HD2 0.02 0.02 -0.05 -0.04 7.28 7.23 2khfA12 PHE 14 HE2 0.03 0.04 -0.04 -0.04 7.38 7.36 2khfA12 PHE 14 HZ 0.03 0.03 -0.05 -0.04 7.32 7.28 2khfA12 TYR 15 H 0.30 0.61 -0.15 -0.55 8.29 8.50 2khfA12 TYR 15 HA 0.07 0.06 0.43 -0.75 4.56 4.37 2khfA12 TYR 15 HB2 0.07 0.26 0.13 -0.04 3.06 3.48 2khfA12 TYR 15 HB3 0.04 0.04 -0.07 -0.04 2.98 2.95 2khfA12 TYR 15 HD2 0.04 0.01 0.01 -0.04 7.15 7.17 2khfA12 TYR 15 HE2 0.02 -0.01 -0.00 -0.04 6.85 6.82 2khfA12 ASP 16 H 0.16 0.16 -0.50 -0.55 8.40 7.66 2khfA12 ASP 16 HA 0.10 0.09 0.40 -0.75 4.63 4.45 2khfA12 ASP 16 HB2 0.05 0.14 0.14 -0.04 2.71 3.00 2khfA12 ASP 16 HB3 0.04 -0.02 0.08 -0.04 2.70 2.75 2khfA12 GLY 17 H 0.02 0.14 -0.50 -0.55 8.43 7.53 2khfA12 GLY 17 HA2 -0.03 0.08 0.28 -0.51 4.01 3.83 2khfA12 GLY 17 HA3 -0.02 0.22 0.72 -0.51 4.01 4.42 2khfA12 GLU 18 H -0.07 0.29 0.12 -0.55 8.60 8.39 2khfA12 GLU 18 HA -0.17 0.02 0.40 -0.75 4.29 3.79 2khfA12 GLU 18 HB2 -0.27 0.08 0.01 -0.04 2.09 1.86 2khfA12 GLU 18 HB3 -0.38 0.01 0.01 -0.04 1.99 1.59 2khfA12 GLU 18 HG2 -0.07 -0.05 0.03 -0.04 2.34 2.21 2khfA12 GLU 18 HG3 -0.04 0.12 0.03 -0.04 2.34 2.41 2khfA12 ALA 19 H -0.23 0.35 -0.23 -0.55 8.40 7.75 2khfA12 ALA 19 HA -0.57 0.04 0.37 -0.75 4.34 3.42 2khfA12 ALA 19 HB3 0.06 0.01 0.04 -0.04 1.41 1.47 2khfA12 GLY 20 H -0.13 0.39 -0.39 -0.55 8.43 7.75 2khfA12 GLY 20 HA2 -0.06 0.22 0.93 -0.51 4.01 4.60 2khfA12 GLY 20 HA3 -0.05 0.04 0.26 -0.51 4.01 3.75 2khfA12 ARG 21 H -0.11 0.54 0.23 -0.55 8.46 8.58 2khfA12 ARG 21 HA -0.05 0.05 0.56 -0.75 4.34 4.15 2khfA12 ARG 21 HB2 -0.07 0.13 -0.03 -0.04 1.90 1.89 2khfA12 ARG 21 HB3 -0.07 0.01 -0.09 -0.04 1.80 1.61 2khfA12 ARG 21 HG2 -0.03 -0.03 0.10 -0.04 1.67 1.67 2khfA12 ARG 21 HG3 -0.03 0.03 0.01 -0.04 1.67 1.64 2khfA12 ARG 21 HD2 -0.02 0.02 -0.01 -0.04 3.22 3.17 2khfA12 ARG 21 HD3 -0.03 -0.01 -0.07 -0.04 3.22 3.07 2khfA12 ALA 22 H -0.15 0.44 -0.14 -0.55 8.40 8.00 2khfA12 ALA 22 HA -0.08 0.04 0.38 -0.75 4.34 3.93 2khfA12 ALA 22 HB3 -0.16 0.00 0.06 -0.04 1.41 1.26 2khfA12 ILE 23 H -0.05 0.18 -0.80 -0.55 8.25 7.02 2khfA12 ILE 23 HA -0.01 0.16 0.66 -0.75 4.18 4.23 2khfA12 ILE 23 HB -0.02 0.06 -0.07 -0.04 1.89 1.82 2khfA12 ILE 23 HG12 0.00 -0.02 -0.04 -0.04 1.49 1.39 2khfA12 ILE 23 HG13 -0.02 -0.06 -0.27 -0.04 1.21 0.83 2khfA12 ILE 23 HG23 -0.00 -0.01 0.04 -0.04 0.93 0.92 2khfA12 ILE 23 HD13 -0.03 -0.02 -0.04 -0.04 0.88 0.75 2khfA12 ARG 24 H -0.03 0.45 -0.39 -0.55 8.46 7.94 2khfA12 ARG 24 HA -0.02 0.03 0.35 -0.75 4.34 3.95 2khfA12 ARG 24 HB2 -0.01 0.09 -0.34 -0.04 1.90 1.60 2khfA12 ARG 24 HB3 -0.01 -0.05 0.20 -0.04 1.80 1.90 2khfA12 ARG 24 HG2 -0.01 -0.04 -0.02 -0.04 1.67 1.56 2khfA12 ARG 24 HG3 -0.01 -0.03 0.03 -0.04 1.67 1.62 2khfA12 ARG 24 HD2 -0.02 -0.07 -0.03 -0.04 3.22 3.06 2khfA12 ARG 24 HD3 -0.03 0.28 0.04 -0.04 3.22 3.47 2khfA12 ARG 25 H -0.02 0.10 -0.08 -0.55 8.46 7.91 2khfA12 ARG 25 HA -0.01 0.15 0.17 -0.75 4.34 3.90 2khfA12 ARG 25 HB2 -0.02 -0.03 0.04 -0.04 1.90 1.84 2khfA12 ARG 25 HB3 -0.01 -0.00 0.04 -0.04 1.80 1.78 2khfA12 ARG 25 HG2 -0.01 0.03 -0.05 -0.04 1.67 1.59 2khfA12 ARG 25 HG3 -0.02 0.20 0.00 -0.04 1.67 1.81 2khfA12 ARG 25 HD2 -0.02 -0.03 -0.01 -0.04 3.22 3.12 2khfA12 ARG 25 HD3 -0.01 -0.03 -0.01 -0.04 3.22 3.13