============================================================================= 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 -2.523 0.802 0.322 -99.200 -91.000 TRP6 9 1.020 -2.832 -0.488 2.264 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1rijA9 ALA 1 H -0.00 0.00 0.08 -0.55 8.40 7.93 1rijA9 ALA 1 HA -0.01 0.00 0.23 -0.75 4.34 3.81 1rijA9 ALA 1 HB3 0.00 -0.03 0.07 -0.04 1.41 1.41 1rijA9 LEU 2 H -0.01 0.14 0.14 -0.55 8.37 8.09 1rijA9 LEU 2 HA -0.03 0.29 0.55 -0.75 4.35 4.40 1rijA9 LEU 2 HB2 -0.01 -0.07 0.12 -0.04 1.64 1.64 1rijA9 LEU 2 HB3 -0.03 0.12 0.08 -0.04 1.64 1.77 1rijA9 LEU 2 HG -0.02 -0.10 0.13 -0.04 1.64 1.61 1rijA9 LEU 2 HD13 -0.02 0.01 0.03 -0.04 0.93 0.91 1rijA9 LEU 2 HD23 -0.05 0.03 0.06 -0.04 0.89 0.89 1rijA9 GLN 3 H 0.01 0.06 0.00 -0.55 8.47 8.00 1rijA9 GLN 3 HA 0.04 0.14 0.45 -0.75 4.36 4.23 1rijA9 GLN 3 HB2 0.02 0.02 0.11 -0.04 2.15 2.26 1rijA9 GLN 3 HB3 0.02 -0.02 0.05 -0.04 2.02 2.03 1rijA9 GLN 3 HG2 0.03 -0.00 0.00 -0.04 2.40 2.39 1rijA9 GLN 3 HG3 0.03 0.04 0.03 -0.04 2.39 2.44 1rijA9 GLN 3 HE21 0.02 0.00 0.00 -0.04 6.97 6.95 1rijA9 GLN 3 HE22 0.01 0.03 -0.01 -0.04 7.69 7.68 1rijA9 GLU 4 H 0.02 0.02 -0.28 -0.55 8.60 7.81 1rijA9 GLU 4 HA 0.03 0.08 0.39 -0.75 4.29 4.04 1rijA9 GLU 4 HB2 0.01 0.00 0.08 -0.04 2.09 2.14 1rijA9 GLU 4 HB3 0.02 0.08 -0.04 -0.04 1.99 2.01 1rijA9 GLU 4 HG2 0.01 0.04 0.02 -0.04 2.34 2.37 1rijA9 GLU 4 HG3 0.02 0.04 0.03 -0.04 2.34 2.39 1rijA9 LEU 5 H 0.02 0.43 -0.20 -0.55 8.37 8.06 1rijA9 LEU 5 HA 0.05 0.05 0.46 -0.75 4.35 4.15 1rijA9 LEU 5 HB2 -0.01 0.24 0.20 -0.04 1.64 2.03 1rijA9 LEU 5 HB3 -0.03 0.06 0.05 -0.04 1.64 1.68 1rijA9 LEU 5 HG -0.03 0.03 0.03 -0.04 1.64 1.63 1rijA9 LEU 5 HD13 -0.01 -0.00 0.00 -0.04 0.93 0.88 1rijA9 LEU 5 HD23 0.02 -0.02 0.02 -0.04 0.89 0.87 1rijA9 LEU 6 H 0.07 0.32 -0.39 -0.55 8.37 7.82 1rijA9 LEU 6 HA 0.36 0.04 0.45 -0.75 4.35 4.44 1rijA9 LEU 6 HB2 0.10 0.19 0.29 -0.04 1.64 2.18 1rijA9 LEU 6 HB3 0.13 0.01 0.06 -0.04 1.64 1.80 1rijA9 LEU 6 HG 0.16 -0.04 0.00 -0.04 1.64 1.72 1rijA9 LEU 6 HD13 0.40 -0.02 0.00 -0.04 0.93 1.27 1rijA9 LEU 6 HD23 0.15 0.02 0.02 -0.04 0.89 1.05 1rijA9 GLY 7 H 0.09 0.47 -0.12 -0.55 8.43 8.32 1rijA9 GLY 7 HA2 0.06 0.03 0.41 -0.51 4.01 3.99 1rijA9 GLY 7 HA3 0.05 0.08 0.32 -0.51 4.01 3.95 1rijA9 GLN 8 H 0.10 0.25 -0.44 -0.55 8.47 7.83 1rijA9 GLN 8 HA 0.06 0.06 0.52 -0.75 4.36 4.25 1rijA9 GLN 8 HB2 0.07 0.04 0.15 -0.04 2.15 2.36 1rijA9 GLN 8 HB3 0.10 0.10 0.07 -0.04 2.02 2.25 1rijA9 GLN 8 HG2 0.04 -0.03 0.04 -0.04 2.40 2.42 1rijA9 GLN 8 HG3 0.04 -0.02 0.02 -0.04 2.39 2.39 1rijA9 GLN 8 HE21 0.03 -0.01 0.08 -0.04 6.97 7.03 1rijA9 GLN 8 HE22 0.04 0.01 0.02 -0.04 7.69 7.72 1rijA9 TRP 9 H 0.27 0.62 -0.01 -0.55 7.97 8.30 1rijA9 TRP 9 HA 0.00 0.06 0.39 -0.75 4.62 4.32 1rijA9 TRP 9 HB2 0.00 0.06 0.10 -0.04 3.23 3.35 1rijA9 TRP 9 HB3 0.00 0.04 0.23 -0.04 3.23 3.45 1rijA9 TRP 9 HD1 0.00 -0.05 -0.04 -0.04 7.22 7.09 1rijA9 TRP 9 HE1 0.00 0.43 -0.20 -0.04 10.20 10.39 1rijA9 TRP 9 HE3 0.00 0.01 0.01 -0.04 7.59 7.57 1rijA9 TRP 9 HZ2 0.00 0.04 -0.13 -0.04 7.44 7.31 1rijA9 TRP 9 HZ3 0.00 -0.02 -0.01 -0.04 7.13 7.06 1rijA9 TRP 9 HH2 0.00 -0.01 0.01 -0.04 7.19 7.15 1rijA9 LEU 10 H 0.12 0.82 -0.10 -0.55 8.37 8.65 1rijA9 LEU 10 HA -0.36 -0.09 0.46 -0.75 4.35 3.61 1rijA9 LEU 10 HB2 -0.01 0.06 0.08 -0.04 1.64 1.72 1rijA9 LEU 10 HB3 -0.02 0.11 0.09 -0.04 1.64 1.78 1rijA9 LEU 10 HG -0.09 -0.00 -0.05 -0.04 1.64 1.46 1rijA9 LEU 10 HD13 -0.16 -0.02 0.01 -0.04 0.93 0.71 1rijA9 LEU 10 HD23 -0.02 -0.01 -0.03 -0.04 0.89 0.79 1rijA9 LYS 11 H -0.01 0.34 -0.44 -0.55 8.42 7.76 1rijA9 LYS 11 HA -0.04 -0.01 0.40 -0.75 4.32 3.92 1rijA9 LYS 11 HB2 0.01 0.08 0.22 -0.04 1.87 2.14 1rijA9 LYS 11 HB3 0.01 0.18 0.13 -0.04 1.79 2.06 1rijA9 LYS 11 HG2 0.00 -0.03 0.01 -0.04 1.46 1.41 1rijA9 LYS 11 HG3 -0.01 -0.02 0.07 -0.04 1.46 1.46 1rijA9 LYS 11 HD2 -0.01 0.00 0.07 -0.04 1.69 1.72 1rijA9 LYS 11 HD3 0.00 -0.03 0.04 -0.04 1.68 1.66 1rijA9 LYS 11 HE2 -0.00 -0.03 0.02 -0.04 2.99 2.94 1rijA9 LYS 11 HE3 -0.00 -0.00 0.03 -0.04 2.99 2.97 1rijA9 ASP 12 H -0.07 0.32 -0.47 -0.55 8.40 7.64 1rijA9 ASP 12 HA -0.05 0.13 0.70 -0.75 4.63 4.66 1rijA9 ASP 12 HB2 0.01 -0.03 0.06 -0.04 2.71 2.70 1rijA9 ASP 12 HB3 -0.03 0.09 0.12 -0.04 2.70 2.85 1rijA9 GLY 13 H -0.14 0.43 -0.58 -0.55 8.43 7.59 1rijA9 GLY 13 HA2 -0.17 0.01 0.28 -0.51 4.01 3.62 1rijA9 GLY 13 HA3 -0.15 0.04 0.43 -0.51 4.01 3.83 1rijA9 GLY 14 H -0.46 0.16 0.05 -0.55 8.43 7.63 1rijA9 GLY 14 HA2 -1.98 0.02 -0.10 -0.51 4.01 1.44 1rijA9 GLY 14 HA3 -1.14 -0.02 0.30 -0.51 4.01 2.63 1rijA9 PRO 15 HA 0.55 0.15 0.32 -0.51 4.44 4.95 1rijA9 PRO 15 HB2 -0.00 0.02 0.03 -0.04 2.28 2.30 1rijA9 PRO 15 HB3 0.21 0.01 0.06 -0.04 2.02 2.26 1rijA9 PRO 15 HG2 0.00 0.01 0.08 -0.04 2.03 2.08 1rijA9 PRO 15 HG3 0.42 0.01 0.08 -0.04 2.03 2.50 1rijA9 PRO 15 HD2 -0.44 0.15 0.19 -0.04 3.68 3.54 1rijA9 PRO 15 HD3 -1.32 0.04 0.16 -0.04 3.65 2.49 1rijA9 SER 16 H -0.18 0.29 -0.10 -0.55 8.46 7.93 1rijA9 SER 16 HA -0.02 -0.03 0.32 -0.75 4.49 4.01 1rijA9 SER 16 HB2 -0.08 -0.08 0.13 -0.04 3.95 3.87 1rijA9 SER 16 HB3 -0.10 0.12 0.04 -0.04 3.93 3.95 1rijA9 SER 17 H -0.15 0.38 -0.74 -0.55 8.46 7.41 1rijA9 SER 17 HA -0.02 0.03 0.39 -0.75 4.49 4.13 1rijA9 SER 17 HB2 0.04 -0.18 0.07 -0.04 3.95 3.84 1rijA9 SER 17 HB3 -0.13 0.13 -0.05 -0.04 3.93 3.84 1rijA9 GLY 18 H 0.12 0.42 -0.36 -0.55 8.43 8.06 1rijA9 GLY 18 HA2 0.06 -0.00 0.28 -0.51 4.01 3.84 1rijA9 GLY 18 HA3 0.06 0.09 0.75 -0.51 4.01 4.41 1rijA9 ARG 19 H 0.19 0.11 -0.07 -0.55 8.46 8.13 1rijA9 ARG 19 HA 0.07 0.13 0.74 -0.75 4.34 4.53 1rijA9 ARG 19 HB2 0.01 0.03 0.04 -0.04 1.90 1.95 1rijA9 ARG 19 HB3 0.07 -0.06 0.01 -0.04 1.80 1.78 1rijA9 ARG 19 HG2 0.17 -0.04 -0.03 -0.04 1.67 1.73 1rijA9 ARG 19 HG3 0.33 0.01 -0.04 -0.04 1.67 1.93 1rijA9 ARG 19 HD2 -0.15 0.23 -0.16 -0.04 3.22 3.10 1rijA9 ARG 19 HD3 0.00 -0.07 -0.06 -0.04 3.22 3.05 1rijA9 PRO 20 HA 0.10 0.07 0.38 -0.51 4.44 4.48 1rijA9 PRO 20 HB2 -0.11 0.06 -0.01 -0.04 2.28 2.17 1rijA9 PRO 20 HB3 -0.02 -0.02 0.12 -0.04 2.02 2.07 1rijA9 PRO 20 HG2 -0.03 -0.01 0.08 -0.04 2.03 2.03 1rijA9 PRO 20 HG3 0.01 0.05 0.09 -0.04 2.03 2.14 1rijA9 PRO 20 HD2 -0.04 0.06 0.16 -0.04 3.68 3.82 1rijA9 PRO 20 HD3 0.02 0.17 0.27 -0.04 3.65 4.08 1rijA9 PRO 21 HA -2.60 0.08 0.29 -0.51 4.44 1.71 1rijA9 PRO 21 HB2 -0.32 -0.05 -0.07 -0.04 2.28 1.80 1rijA9 PRO 21 HB3 -0.53 0.02 0.02 -0.04 2.02 1.49 1rijA9 PRO 21 HG2 -0.05 0.01 0.06 -0.04 2.03 2.00 1rijA9 PRO 21 HG3 0.12 0.04 0.07 -0.04 2.03 2.23 1rijA9 PRO 21 HD2 -0.10 0.07 0.18 -0.04 3.68 3.79 1rijA9 PRO 21 HD3 0.12 0.15 0.19 -0.04 3.65 4.07 1rijA9 PRO 22 HA -0.28 0.14 0.37 -0.51 4.44 4.16 1rijA9 PRO 22 HB2 -0.13 -0.03 0.18 -0.04 2.28 2.26 1rijA9 PRO 22 HB3 -0.20 0.07 0.06 -0.04 2.02 1.91 1rijA9 PRO 22 HG2 -0.16 0.01 0.09 -0.04 2.03 1.94 1rijA9 PRO 22 HG3 -0.10 -0.00 -0.27 -0.04 2.03 1.63 1rijA9 PRO 22 HD2 -0.84 0.03 0.12 -0.04 3.68 2.94 1rijA9 PRO 22 HD3 -1.37 0.20 0.08 -0.04 3.65 2.52 1rijA9 SER 23 H -0.20 0.54 0.21 -0.55 8.46 8.47 1rijA9 SER 23 HA -0.10 0.07 0.26 -0.75 4.49 3.97 1rijA9 SER 23 HB2 -0.12 0.08 -0.01 -0.04 3.95 3.86 1rijA9 SER 23 HB3 -0.09 0.02 0.06 -0.04 3.93 3.88