============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 2 rings ring int. center anis. iso. TRP 9 1.040 -2.535 0.686 0.333 -99.200 -91.000 TRP6 9 1.020 -2.810 -0.595 2.286 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1rijA6 ALA 1 H -0.02 0.00 0.03 -0.55 8.40 7.86 1rijA6 ALA 1 HA -0.00 -0.13 0.23 -0.75 4.34 3.68 1rijA6 ALA 1 HB3 -0.00 -0.02 0.04 -0.04 1.41 1.39 1rijA6 LEU 2 H -0.01 0.12 0.12 -0.55 8.37 8.06 1rijA6 LEU 2 HA -0.03 0.24 0.75 -0.75 4.35 4.56 1rijA6 LEU 2 HB2 -0.01 -0.00 0.17 -0.04 1.64 1.76 1rijA6 LEU 2 HB3 -0.00 0.06 0.01 -0.04 1.64 1.66 1rijA6 LEU 2 HG -0.02 0.06 -0.00 -0.04 1.64 1.64 1rijA6 LEU 2 HD13 -0.05 0.00 -0.01 -0.04 0.93 0.83 1rijA6 LEU 2 HD23 -0.03 0.04 -0.15 -0.04 0.89 0.70 1rijA6 GLN 3 H 0.01 0.12 0.15 -0.55 8.47 8.21 1rijA6 GLN 3 HA 0.04 0.16 0.48 -0.75 4.36 4.29 1rijA6 GLN 3 HB2 0.02 0.04 0.14 -0.04 2.15 2.31 1rijA6 GLN 3 HB3 0.02 -0.01 0.09 -0.04 2.02 2.08 1rijA6 GLN 3 HG2 0.04 0.00 0.07 -0.04 2.40 2.47 1rijA6 GLN 3 HG3 0.02 0.06 0.02 -0.04 2.39 2.45 1rijA6 GLN 3 HE21 0.02 0.01 -0.01 -0.04 6.97 6.94 1rijA6 GLN 3 HE22 0.02 0.04 -0.05 -0.04 7.69 7.66 1rijA6 GLU 4 H 0.02 0.02 -0.14 -0.55 8.60 7.95 1rijA6 GLU 4 HA 0.03 0.13 0.36 -0.75 4.29 4.06 1rijA6 GLU 4 HB2 0.01 -0.07 -0.01 -0.04 2.09 1.99 1rijA6 GLU 4 HB3 0.02 0.11 -0.02 -0.04 1.99 2.05 1rijA6 GLU 4 HG2 0.01 0.10 0.02 -0.04 2.34 2.43 1rijA6 GLU 4 HG3 0.01 -0.07 0.04 -0.04 2.34 2.28 1rijA6 LEU 5 H 0.02 0.08 -0.49 -0.55 8.37 7.42 1rijA6 LEU 5 HA 0.05 0.10 0.44 -0.75 4.35 4.18 1rijA6 LEU 5 HB2 -0.01 0.17 0.09 -0.04 1.64 1.84 1rijA6 LEU 5 HB3 -0.03 0.04 0.01 -0.04 1.64 1.61 1rijA6 LEU 5 HG -0.00 -0.03 0.04 -0.04 1.64 1.61 1rijA6 LEU 5 HD13 -0.07 0.03 0.05 -0.04 0.93 0.91 1rijA6 LEU 5 HD23 0.01 -0.01 0.04 -0.04 0.89 0.89 1rijA6 LEU 6 H 0.07 0.31 -0.35 -0.55 8.37 7.85 1rijA6 LEU 6 HA 0.39 0.04 0.44 -0.75 4.35 4.47 1rijA6 LEU 6 HB2 0.10 0.12 0.30 -0.04 1.64 2.13 1rijA6 LEU 6 HB3 0.14 0.03 0.00 -0.04 1.64 1.77 1rijA6 LEU 6 HG 0.15 -0.03 0.01 -0.04 1.64 1.73 1rijA6 LEU 6 HD13 0.43 -0.01 0.04 -0.04 0.93 1.35 1rijA6 LEU 6 HD23 0.11 0.03 0.07 -0.04 0.89 1.05 1rijA6 GLY 7 H 0.09 0.49 -0.21 -0.55 8.43 8.25 1rijA6 GLY 7 HA2 0.06 0.05 0.44 -0.51 4.01 4.04 1rijA6 GLY 7 HA3 0.05 0.09 0.31 -0.51 4.01 3.95 1rijA6 GLN 8 H 0.10 0.26 -0.32 -0.55 8.47 7.97 1rijA6 GLN 8 HA 0.06 0.08 0.53 -0.75 4.36 4.27 1rijA6 GLN 8 HB2 0.06 0.03 0.14 -0.04 2.15 2.33 1rijA6 GLN 8 HB3 0.10 0.10 0.11 -0.04 2.02 2.29 1rijA6 GLN 8 HG2 0.05 -0.01 0.00 -0.04 2.40 2.40 1rijA6 GLN 8 HG3 0.06 0.01 0.00 -0.04 2.39 2.43 1rijA6 GLN 8 HE21 0.04 -0.01 0.10 -0.04 6.97 7.06 1rijA6 GLN 8 HE22 0.02 -0.00 0.02 -0.04 7.69 7.69 1rijA6 TRP 9 H 0.27 0.63 -0.04 -0.55 7.97 8.29 1rijA6 TRP 9 HA 0.00 0.07 0.41 -0.75 4.62 4.35 1rijA6 TRP 9 HB2 0.00 0.06 0.09 -0.04 3.23 3.34 1rijA6 TRP 9 HB3 0.00 0.01 0.22 -0.04 3.23 3.42 1rijA6 TRP 9 HD1 0.00 -0.05 -0.02 -0.04 7.22 7.10 1rijA6 TRP 9 HE1 0.00 0.54 -0.20 -0.04 10.20 10.50 1rijA6 TRP 9 HE3 0.00 -0.00 0.05 -0.04 7.59 7.59 1rijA6 TRP 9 HZ2 0.00 0.07 -0.20 -0.04 7.44 7.26 1rijA6 TRP 9 HZ3 0.00 -0.02 0.02 -0.04 7.13 7.09 1rijA6 TRP 9 HH2 0.00 0.01 0.02 -0.04 7.19 7.18 1rijA6 LEU 10 H 0.12 0.70 -0.14 -0.55 8.37 8.49 1rijA6 LEU 10 HA -0.35 -0.18 0.55 -0.75 4.35 3.61 1rijA6 LEU 10 HB2 -0.02 0.05 0.14 -0.04 1.64 1.77 1rijA6 LEU 10 HB3 -0.01 0.09 0.13 -0.04 1.64 1.81 1rijA6 LEU 10 HG -0.09 0.04 -0.07 -0.04 1.64 1.48 1rijA6 LEU 10 HD13 -0.16 -0.03 0.03 -0.04 0.93 0.73 1rijA6 LEU 10 HD23 -0.02 -0.01 -0.02 -0.04 0.89 0.79 1rijA6 LYS 11 H -0.00 0.31 -0.39 -0.55 8.42 7.79 1rijA6 LYS 11 HA -0.03 -0.00 0.36 -0.75 4.32 3.89 1rijA6 LYS 11 HB2 0.01 0.11 0.25 -0.04 1.87 2.21 1rijA6 LYS 11 HB3 0.01 0.07 0.09 -0.04 1.79 1.92 1rijA6 LYS 11 HG2 0.00 -0.04 0.01 -0.04 1.46 1.40 1rijA6 LYS 11 HG3 -0.01 -0.00 0.06 -0.04 1.46 1.47 1rijA6 LYS 11 HD2 0.00 0.05 0.06 -0.04 1.69 1.76 1rijA6 LYS 11 HD3 0.01 -0.05 0.02 -0.04 1.68 1.62 1rijA6 LYS 11 HE2 -0.00 -0.02 0.01 -0.04 2.99 2.94 1rijA6 LYS 11 HE3 -0.01 0.02 0.03 -0.04 2.99 2.99 1rijA6 ASP 12 H -0.04 0.26 -0.29 -0.55 8.40 7.78 1rijA6 ASP 12 HA -0.03 0.05 0.50 -0.75 4.63 4.40 1rijA6 ASP 12 HB2 0.02 -0.03 0.09 -0.04 2.71 2.75 1rijA6 ASP 12 HB3 -0.04 0.06 0.06 -0.04 2.70 2.74 1rijA6 GLY 13 H -0.22 0.11 -0.16 -0.55 8.43 7.61 1rijA6 GLY 13 HA2 -0.19 0.07 0.23 -0.51 4.01 3.61 1rijA6 GLY 13 HA3 -0.15 0.16 0.77 -0.51 4.01 4.27 1rijA6 GLY 14 H -0.56 0.13 0.30 -0.55 8.43 7.75 1rijA6 GLY 14 HA2 -2.45 -0.00 0.11 -0.51 4.01 1.16 1rijA6 GLY 14 HA3 -1.05 0.01 0.35 -0.51 4.01 2.82 1rijA6 PRO 15 HA 0.55 0.13 0.35 -0.51 4.44 4.96 1rijA6 PRO 15 HB2 0.01 0.03 0.05 -0.04 2.28 2.32 1rijA6 PRO 15 HB3 0.20 0.03 0.07 -0.04 2.02 2.27 1rijA6 PRO 15 HG2 0.03 0.03 0.09 -0.04 2.03 2.14 1rijA6 PRO 15 HG3 0.43 0.01 0.10 -0.04 2.03 2.53 1rijA6 PRO 15 HD2 -0.39 0.14 0.20 -0.04 3.68 3.59 1rijA6 PRO 15 HD3 -1.07 0.05 0.19 -0.04 3.65 2.78 1rijA6 SER 16 H -0.15 0.17 -0.11 -0.55 8.46 7.83 1rijA6 SER 16 HA -0.01 0.04 0.41 -0.75 4.49 4.18 1rijA6 SER 16 HB2 -0.04 -0.03 0.07 -0.04 3.95 3.91 1rijA6 SER 16 HB3 -0.05 -0.10 0.07 -0.04 3.93 3.80 1rijA6 SER 17 H -0.18 0.43 -0.77 -0.55 8.46 7.39 1rijA6 SER 17 HA -0.06 0.09 0.10 -0.75 4.49 3.86 1rijA6 SER 17 HB2 -0.03 -0.12 -0.14 -0.04 3.95 3.62 1rijA6 SER 17 HB3 -0.26 -0.09 -0.34 -0.04 3.93 3.20 1rijA6 GLY 18 H 0.10 0.29 -0.37 -0.55 8.43 7.91 1rijA6 GLY 18 HA2 0.05 0.02 0.24 -0.51 4.01 3.81 1rijA6 GLY 18 HA3 0.06 0.08 0.58 -0.51 4.01 4.22 1rijA6 ARG 19 H 0.21 0.10 -0.00 -0.55 8.46 8.22 1rijA6 ARG 19 HA 0.09 0.18 0.88 -0.75 4.34 4.74 1rijA6 ARG 19 HB2 0.04 0.06 0.03 -0.04 1.90 2.00 1rijA6 ARG 19 HB3 0.08 -0.05 -0.04 -0.04 1.80 1.75 1rijA6 ARG 19 HG2 0.18 -0.05 -0.05 -0.04 1.67 1.71 1rijA6 ARG 19 HG3 0.41 -0.03 0.01 -0.04 1.67 2.02 1rijA6 ARG 19 HD2 0.20 -0.11 -0.10 -0.04 3.22 3.18 1rijA6 ARG 19 HD3 -0.12 0.40 -0.21 -0.04 3.22 3.25 1rijA6 PRO 20 HA 0.12 0.07 0.38 -0.51 4.44 4.49 1rijA6 PRO 20 HB2 -0.10 0.10 -0.05 -0.04 2.28 2.19 1rijA6 PRO 20 HB3 -0.02 -0.01 0.11 -0.04 2.02 2.06 1rijA6 PRO 20 HG2 -0.02 0.01 0.05 -0.04 2.03 2.03 1rijA6 PRO 20 HG3 0.02 0.04 0.06 -0.04 2.03 2.11 1rijA6 PRO 20 HD2 -0.02 0.08 0.13 -0.04 3.68 3.83 1rijA6 PRO 20 HD3 0.04 0.16 0.24 -0.04 3.65 4.04 1rijA6 PRO 21 HA -2.58 0.08 0.34 -0.51 4.44 1.77 1rijA6 PRO 21 HB2 -0.41 -0.15 -0.04 -0.04 2.28 1.65 1rijA6 PRO 21 HB3 -0.58 0.01 0.10 -0.04 2.02 1.52 1rijA6 PRO 21 HG2 -0.17 0.06 0.04 -0.04 2.03 1.92 1rijA6 PRO 21 HG3 -0.05 0.03 0.07 -0.04 2.03 2.04 1rijA6 PRO 21 HD2 -0.06 0.09 0.20 -0.04 3.68 3.87 1rijA6 PRO 21 HD3 0.10 0.13 0.17 -0.04 3.65 4.01 1rijA6 PRO 22 HA -0.29 0.11 0.34 -0.51 4.44 4.09 1rijA6 PRO 22 HB2 -0.17 -0.07 0.08 -0.04 2.28 2.08 1rijA6 PRO 22 HB3 -0.15 0.05 0.10 -0.04 2.02 1.99 1rijA6 PRO 22 HG2 -0.12 -0.02 -0.08 -0.04 2.03 1.77 1rijA6 PRO 22 HG3 -0.26 0.11 -0.07 -0.04 2.03 1.77 1rijA6 PRO 22 HD2 -0.73 0.02 0.17 -0.04 3.68 3.09 1rijA6 PRO 22 HD3 -1.83 0.22 0.14 -0.04 3.65 2.13 1rijA6 SER 23 H -0.24 -0.00 -0.34 -0.55 8.46 7.33 1rijA6 SER 23 HA -0.11 0.22 0.29 -0.75 4.49 4.13 1rijA6 SER 23 HB2 -0.08 -0.08 -0.31 -0.04 3.95 3.44 1rijA6 SER 23 HB3 -0.06 -0.03 -0.00 -0.04 3.93 3.79