============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 3 rings ring int. center anis. iso. TRP 7 1.040 4.588 2.361 -8.710 -99.200 -91.000 TRP6 7 1.020 6.273 0.943 -7.761 -99.200 -91.000 TYR 12 0.840 -0.728 -3.607 -4.008 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1gjfA1 ARG 2 H 0.01 0.04 0.08 -0.55 8.46 8.04 1gjfA1 ARG 2 HA 0.02 -0.01 0.17 -0.75 4.34 3.77 1gjfA1 ARG 2 HB2 0.01 0.02 0.02 -0.04 1.90 1.92 1gjfA1 ARG 2 HB3 0.06 0.02 -0.12 -0.04 1.80 1.72 1gjfA1 ARG 2 HG2 0.03 -0.10 0.12 -0.04 1.67 1.68 1gjfA1 ARG 2 HG3 0.02 0.05 0.05 -0.04 1.67 1.75 1gjfA1 ARG 2 HD2 0.07 0.01 0.05 -0.04 3.22 3.31 1gjfA1 ARG 2 HD3 0.09 -0.01 0.02 -0.04 3.22 3.28 1gjfA1 ALA 3 H 0.03 0.12 0.07 -0.55 8.40 8.07 1gjfA1 ALA 3 HA 0.02 0.15 0.56 -0.75 4.34 4.32 1gjfA1 ALA 3 HB3 0.02 0.01 0.18 -0.04 1.41 1.57 1gjfA1 GLY 4 H 0.05 0.49 -0.41 -0.55 8.43 8.01 1gjfA1 GLY 4 HA2 0.06 0.08 0.30 -0.51 4.01 3.94 1gjfA1 GLY 4 HA3 0.05 0.14 0.46 -0.51 4.01 4.14 1gjfA1 PRO 5 HA 0.48 0.01 0.46 -0.51 4.44 4.89 1gjfA1 PRO 5 HB2 0.25 0.05 0.16 -0.04 2.28 2.70 1gjfA1 PRO 5 HB3 0.47 0.03 0.09 -0.04 2.02 2.57 1gjfA1 PRO 5 HG2 0.05 0.06 0.12 -0.04 2.03 2.23 1gjfA1 PRO 5 HG3 0.13 0.07 0.09 -0.04 2.03 2.28 1gjfA1 PRO 5 HD2 0.06 0.15 0.14 -0.04 3.68 3.99 1gjfA1 PRO 5 HD3 0.11 0.12 0.14 -0.04 3.65 3.98 1gjfA1 LEU 6 H 0.09 0.39 0.10 -0.55 8.37 8.40 1gjfA1 LEU 6 HA -0.16 0.22 0.85 -0.75 4.35 4.50 1gjfA1 LEU 6 HB2 -0.02 0.07 -0.16 -0.04 1.64 1.49 1gjfA1 LEU 6 HB3 0.01 0.05 0.04 -0.04 1.64 1.69 1gjfA1 LEU 6 HG -0.03 -0.04 -0.25 -0.04 1.64 1.28 1gjfA1 LEU 6 HD13 -0.03 0.00 0.02 -0.04 0.93 0.87 1gjfA1 LEU 6 HD23 0.00 0.02 -0.02 -0.04 0.89 0.84 1gjfA1 GLN 7 H 0.06 0.21 0.17 -0.55 8.47 8.36 1gjfA1 GLN 7 HA -0.01 0.13 0.40 -0.75 4.36 4.13 1gjfA1 GLN 7 HB2 0.05 0.07 0.16 -0.04 2.15 2.38 1gjfA1 GLN 7 HB3 0.11 -0.04 0.17 -0.04 2.02 2.22 1gjfA1 GLN 7 HG2 0.05 0.04 0.01 -0.04 2.40 2.46 1gjfA1 GLN 7 HG3 0.07 0.01 -0.17 -0.04 2.39 2.25 1gjfA1 GLN 7 HE21 0.03 0.00 -0.03 -0.04 6.97 6.93 1gjfA1 GLN 7 HE22 0.03 0.00 -0.03 -0.04 7.69 7.65 1gjfA1 TRP 8 H 0.33 0.09 -0.11 -0.55 7.97 7.73 1gjfA1 TRP 8 HA -0.07 0.12 0.40 -0.75 4.62 4.31 1gjfA1 TRP 8 HB2 -0.05 0.08 0.05 -0.04 3.23 3.26 1gjfA1 TRP 8 HB3 -0.04 0.00 0.06 -0.04 3.23 3.21 1gjfA1 TRP 8 HD1 -0.04 -0.10 0.00 -0.04 7.22 7.04 1gjfA1 TRP 8 HE1 -0.03 -0.01 -0.00 -0.04 10.20 10.12 1gjfA1 TRP 8 HE3 -0.05 -0.01 -0.14 -0.04 7.59 7.35 1gjfA1 TRP 8 HZ2 -0.02 0.02 -0.02 -0.04 7.44 7.38 1gjfA1 TRP 8 HZ3 -0.02 0.03 -0.06 -0.04 7.13 7.04 1gjfA1 TRP 8 HH2 -0.01 0.03 -0.03 -0.04 7.19 7.13 1gjfA1 LEU 9 H -0.69 0.04 -0.52 -0.55 8.37 6.66 1gjfA1 LEU 9 HA -0.91 0.09 0.50 -0.75 4.35 3.27 1gjfA1 LEU 9 HB2 -0.60 0.08 0.08 -0.04 1.64 1.16 1gjfA1 LEU 9 HB3 -0.93 0.03 -0.04 -0.04 1.64 0.66 1gjfA1 LEU 9 HG -0.51 0.11 0.05 -0.04 1.64 1.25 1gjfA1 LEU 9 HD13 -0.53 0.00 0.00 -0.04 0.93 0.37 1gjfA1 LEU 9 HD23 -1.95 -0.05 -0.16 -0.04 0.89 -1.30 1gjfA1 ALA 10 H -0.35 0.55 -0.12 -0.55 8.40 7.94 1gjfA1 ALA 10 HA -0.22 0.05 0.42 -0.75 4.34 3.84 1gjfA1 ALA 10 HB3 -0.06 0.03 0.12 -0.04 1.41 1.46 1gjfA1 GLU 11 H -0.10 0.48 -0.10 -0.55 8.60 8.34 1gjfA1 GLU 11 HA -0.01 0.02 0.48 -0.75 4.29 4.03 1gjfA1 GLU 11 HB2 0.04 0.08 0.15 -0.04 2.09 2.32 1gjfA1 GLU 11 HB3 0.03 -0.01 -0.00 -0.04 1.99 1.96 1gjfA1 GLU 11 HG2 0.02 -0.01 0.03 -0.04 2.34 2.34 1gjfA1 GLU 11 HG3 0.01 0.12 0.08 -0.04 2.34 2.51 1gjfA1 LYS 12 H -0.15 0.46 -0.25 -0.55 8.42 7.92 1gjfA1 LYS 12 HA 0.01 -0.03 0.35 -0.75 4.32 3.90 1gjfA1 LYS 12 HB2 -0.03 0.01 0.13 -0.04 1.87 1.95 1gjfA1 LYS 12 HB3 -0.34 0.09 0.18 -0.04 1.79 1.68 1gjfA1 LYS 12 HG2 0.03 0.04 -0.14 -0.04 1.46 1.35 1gjfA1 LYS 12 HG3 0.05 -0.03 0.04 -0.04 1.46 1.48 1gjfA1 LYS 12 HD2 0.08 -0.04 -0.02 -0.04 1.69 1.67 1gjfA1 LYS 12 HD3 -0.18 -0.02 -0.02 -0.04 1.68 1.43 1gjfA1 LYS 12 HE2 0.08 0.00 -0.01 -0.04 2.99 3.01 1gjfA1 LYS 12 HE3 0.07 -0.04 -0.02 -0.04 2.99 2.96 1gjfA1 TYR 13 H -0.22 0.44 -0.25 -0.55 8.29 7.71 1gjfA1 TYR 13 HA -0.03 0.03 0.45 -0.75 4.56 4.25 1gjfA1 TYR 13 HB2 -0.04 0.04 0.16 -0.04 3.06 3.18 1gjfA1 TYR 13 HB3 -0.04 -0.04 0.01 -0.04 2.98 2.87 1gjfA1 TYR 13 HD2 -0.07 -0.02 -0.06 -0.04 7.15 6.96 1gjfA1 TYR 13 HE2 -0.11 -0.04 -0.06 -0.04 6.85 6.60 1gjfA1 GLN 14 H 0.09 0.46 -0.02 -0.55 8.47 8.45 1gjfA1 GLN 14 HA 0.05 0.01 0.39 -0.75 4.36 4.06 1gjfA1 GLN 14 HB2 0.03 -0.00 0.18 -0.04 2.15 2.31 1gjfA1 GLN 14 HB3 0.03 -0.04 0.00 -0.04 2.02 1.97 1gjfA1 GLN 14 HG2 0.04 -0.03 0.03 -0.04 2.40 2.41 1gjfA1 GLN 14 HG3 0.06 0.11 0.10 -0.04 2.39 2.62 1gjfA1 GLN 14 HE21 0.02 0.00 -0.12 -0.04 6.97 6.83 1gjfA1 GLN 14 HE22 0.02 0.00 -0.12 -0.04 7.69 7.55 1gjfA1 GLY 15 H 0.03 0.52 -0.07 -0.55 8.43 8.36 1gjfA1 GLY 15 HA2 0.03 0.11 0.51 -0.51 4.01 4.15 1gjfA1 GLY 15 HA3 0.03 -0.05 0.14 -0.51 4.01 3.62