============================================================================= 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 -2.629 0.865 0.334 -99.200 -91.000 TRP6 9 1.020 -2.938 -0.425 2.277 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1rijA8 ALA 1 H -0.01 0.00 0.00 -0.55 8.40 7.85 1rijA8 ALA 1 HA -0.00 -0.13 0.24 -0.75 4.34 3.69 1rijA8 ALA 1 HB3 -0.00 -0.01 0.06 -0.04 1.41 1.41 1rijA8 LEU 2 H -0.01 0.08 0.14 -0.55 8.37 8.04 1rijA8 LEU 2 HA -0.03 0.39 0.84 -0.75 4.35 4.79 1rijA8 LEU 2 HB2 -0.02 0.03 0.10 -0.04 1.64 1.71 1rijA8 LEU 2 HB3 -0.01 -0.13 0.19 -0.04 1.64 1.66 1rijA8 LEU 2 HG -0.04 0.23 0.09 -0.04 1.64 1.89 1rijA8 LEU 2 HD13 -0.04 -0.00 0.07 -0.04 0.93 0.92 1rijA8 LEU 2 HD23 0.00 -0.02 -0.12 -0.04 0.89 0.71 1rijA8 GLN 3 H 0.01 0.08 0.16 -0.55 8.47 8.18 1rijA8 GLN 3 HA 0.04 0.16 0.45 -0.75 4.36 4.25 1rijA8 GLN 3 HB2 0.02 0.05 0.14 -0.04 2.15 2.32 1rijA8 GLN 3 HB3 0.02 -0.04 0.11 -0.04 2.02 2.07 1rijA8 GLN 3 HG2 0.03 0.01 0.06 -0.04 2.40 2.46 1rijA8 GLN 3 HG3 0.02 0.05 0.02 -0.04 2.39 2.44 1rijA8 GLN 3 HE21 0.01 0.01 -0.01 -0.04 6.97 6.94 1rijA8 GLN 3 HE22 0.01 0.03 -0.05 -0.04 7.69 7.65 1rijA8 GLU 4 H 0.02 0.01 -0.18 -0.55 8.60 7.90 1rijA8 GLU 4 HA 0.03 0.12 0.38 -0.75 4.29 4.06 1rijA8 GLU 4 HB2 0.01 -0.01 -0.02 -0.04 2.09 2.03 1rijA8 GLU 4 HB3 0.02 0.09 -0.01 -0.04 1.99 2.05 1rijA8 GLU 4 HG2 0.01 0.09 0.02 -0.04 2.34 2.41 1rijA8 GLU 4 HG3 0.01 -0.01 0.02 -0.04 2.34 2.32 1rijA8 LEU 5 H 0.02 0.11 -0.48 -0.55 8.37 7.48 1rijA8 LEU 5 HA 0.05 0.06 0.43 -0.75 4.35 4.14 1rijA8 LEU 5 HB2 -0.01 0.25 0.15 -0.04 1.64 1.99 1rijA8 LEU 5 HB3 -0.02 0.09 0.05 -0.04 1.64 1.72 1rijA8 LEU 5 HG 0.01 -0.04 0.05 -0.04 1.64 1.62 1rijA8 LEU 5 HD13 -0.05 0.03 0.04 -0.04 0.93 0.91 1rijA8 LEU 5 HD23 0.03 -0.01 0.04 -0.04 0.89 0.90 1rijA8 LEU 6 H 0.07 0.36 -0.34 -0.55 8.37 7.91 1rijA8 LEU 6 HA 0.35 0.05 0.43 -0.75 4.35 4.43 1rijA8 LEU 6 HB2 0.09 0.19 0.24 -0.04 1.64 2.12 1rijA8 LEU 6 HB3 0.13 0.03 0.05 -0.04 1.64 1.81 1rijA8 LEU 6 HG 0.15 -0.03 -0.01 -0.04 1.64 1.72 1rijA8 LEU 6 HD13 0.38 -0.02 -0.00 -0.04 0.93 1.25 1rijA8 LEU 6 HD23 0.17 0.03 -0.01 -0.04 0.89 1.04 1rijA8 GLY 7 H 0.09 0.46 -0.20 -0.55 8.43 8.23 1rijA8 GLY 7 HA2 0.06 0.04 0.43 -0.51 4.01 4.03 1rijA8 GLY 7 HA3 0.05 0.08 0.31 -0.51 4.01 3.94 1rijA8 GLN 8 H 0.10 0.25 -0.41 -0.55 8.47 7.86 1rijA8 GLN 8 HA 0.06 0.07 0.53 -0.75 4.36 4.26 1rijA8 GLN 8 HB2 0.10 0.13 0.18 -0.04 2.15 2.52 1rijA8 GLN 8 HB3 0.07 -0.01 0.04 -0.04 2.02 2.08 1rijA8 GLN 8 HG2 0.05 0.12 0.07 -0.04 2.40 2.60 1rijA8 GLN 8 HG3 0.04 -0.04 0.00 -0.04 2.39 2.36 1rijA8 GLN 8 HE21 0.03 -0.04 -0.18 -0.04 6.97 6.75 1rijA8 GLN 8 HE22 0.02 -0.00 -0.03 -0.04 7.69 7.64 1rijA8 TRP 9 H 0.27 0.62 -0.03 -0.55 7.97 8.29 1rijA8 TRP 9 HA 0.00 0.07 0.40 -0.75 4.62 4.34 1rijA8 TRP 9 HB2 0.00 0.04 0.09 -0.04 3.23 3.32 1rijA8 TRP 9 HB3 0.00 0.02 0.21 -0.04 3.23 3.42 1rijA8 TRP 9 HD1 0.00 -0.06 -0.04 -0.04 7.22 7.08 1rijA8 TRP 9 HE1 0.00 0.38 -0.19 -0.04 10.20 10.34 1rijA8 TRP 9 HE3 0.00 0.01 0.01 -0.04 7.59 7.57 1rijA8 TRP 9 HZ2 0.00 0.04 -0.12 -0.04 7.44 7.32 1rijA8 TRP 9 HZ3 0.00 -0.02 -0.02 -0.04 7.13 7.05 1rijA8 TRP 9 HH2 0.00 -0.01 0.00 -0.04 7.19 7.14 1rijA8 LEU 10 H 0.12 0.77 -0.10 -0.55 8.37 8.61 1rijA8 LEU 10 HA -0.38 -0.07 0.46 -0.75 4.35 3.60 1rijA8 LEU 10 HB2 -0.01 0.08 0.11 -0.04 1.64 1.77 1rijA8 LEU 10 HB3 -0.01 0.07 0.10 -0.04 1.64 1.76 1rijA8 LEU 10 HG -0.15 -0.06 0.06 -0.04 1.64 1.45 1rijA8 LEU 10 HD13 -0.04 -0.01 -0.02 -0.04 0.93 0.82 1rijA8 LEU 10 HD23 -0.04 0.00 -0.13 -0.04 0.89 0.68 1rijA8 LYS 11 H -0.01 0.33 -0.46 -0.55 8.42 7.73 1rijA8 LYS 11 HA -0.04 -0.01 0.40 -0.75 4.32 3.91 1rijA8 LYS 11 HB2 0.01 0.16 0.24 -0.04 1.87 2.23 1rijA8 LYS 11 HB3 0.00 0.11 0.07 -0.04 1.79 1.93 1rijA8 LYS 11 HG2 -0.01 -0.02 0.09 -0.04 1.46 1.47 1rijA8 LYS 11 HG3 -0.00 -0.04 0.08 -0.04 1.46 1.45 1rijA8 LYS 11 HD2 0.01 -0.02 0.03 -0.04 1.69 1.67 1rijA8 LYS 11 HD3 0.01 0.02 -0.01 -0.04 1.68 1.66 1rijA8 LYS 11 HE2 -0.00 -0.02 0.02 -0.04 2.99 2.95 1rijA8 LYS 11 HE3 0.00 -0.03 0.01 -0.04 2.99 2.93 1rijA8 ASP 12 H -0.07 0.31 -0.52 -0.55 8.40 7.57 1rijA8 ASP 12 HA -0.05 0.13 0.72 -0.75 4.63 4.68 1rijA8 ASP 12 HB2 0.00 -0.03 0.06 -0.04 2.71 2.70 1rijA8 ASP 12 HB3 -0.03 0.08 0.15 -0.04 2.70 2.86 1rijA8 GLY 13 H -0.14 0.39 -0.55 -0.55 8.43 7.59 1rijA8 GLY 13 HA2 -0.17 0.01 0.28 -0.51 4.01 3.62 1rijA8 GLY 13 HA3 -0.14 0.03 0.40 -0.51 4.01 3.79 1rijA8 GLY 14 H -0.44 0.17 -0.01 -0.55 8.43 7.60 1rijA8 GLY 14 HA2 -1.84 0.01 -0.13 -0.51 4.01 1.55 1rijA8 GLY 14 HA3 -1.09 -0.02 0.30 -0.51 4.01 2.69 1rijA8 PRO 15 HA 0.58 0.16 0.32 -0.51 4.44 4.99 1rijA8 PRO 15 HB2 0.00 0.03 0.03 -0.04 2.28 2.30 1rijA8 PRO 15 HB3 0.23 0.01 0.06 -0.04 2.02 2.28 1rijA8 PRO 15 HG2 0.00 0.01 0.08 -0.04 2.03 2.09 1rijA8 PRO 15 HG3 0.43 0.00 0.08 -0.04 2.03 2.50 1rijA8 PRO 15 HD2 -0.43 0.16 0.20 -0.04 3.68 3.57 1rijA8 PRO 15 HD3 -1.28 0.03 0.16 -0.04 3.65 2.52 1rijA8 SER 16 H -0.18 0.34 -0.13 -0.55 8.46 7.94 1rijA8 SER 16 HA -0.02 -0.03 0.32 -0.75 4.49 4.02 1rijA8 SER 16 HB2 -0.08 -0.07 0.13 -0.04 3.95 3.89 1rijA8 SER 16 HB3 -0.10 0.11 0.04 -0.04 3.93 3.94 1rijA8 SER 17 H -0.14 0.41 -0.67 -0.55 8.46 7.52 1rijA8 SER 17 HA -0.02 -0.00 0.39 -0.75 4.49 4.11 1rijA8 SER 17 HB2 0.06 -0.18 0.08 -0.04 3.95 3.87 1rijA8 SER 17 HB3 -0.11 0.19 0.04 -0.04 3.93 4.01 1rijA8 GLY 18 H 0.14 0.40 -0.33 -0.55 8.43 8.10 1rijA8 GLY 18 HA2 0.07 0.00 0.28 -0.51 4.01 3.85 1rijA8 GLY 18 HA3 0.07 0.09 0.75 -0.51 4.01 4.41 1rijA8 ARG 19 H 0.20 0.10 -0.06 -0.55 8.46 8.14 1rijA8 ARG 19 HA 0.06 0.12 0.67 -0.75 4.34 4.45 1rijA8 ARG 19 HB2 -0.01 0.02 0.05 -0.04 1.90 1.92 1rijA8 ARG 19 HB3 0.06 -0.05 0.03 -0.04 1.80 1.80 1rijA8 ARG 19 HG2 0.18 -0.03 -0.02 -0.04 1.67 1.75 1rijA8 ARG 19 HG3 0.35 0.01 -0.04 -0.04 1.67 1.94 1rijA8 ARG 19 HD2 -0.31 0.31 -0.16 -0.04 3.22 3.02 1rijA8 ARG 19 HD3 -0.05 -0.07 -0.06 -0.04 3.22 3.00 1rijA8 PRO 20 HA 0.06 0.09 0.38 -0.51 4.44 4.46 1rijA8 PRO 20 HB2 -0.14 0.02 -0.05 -0.04 2.28 2.07 1rijA8 PRO 20 HB3 -0.04 0.00 0.12 -0.04 2.02 2.06 1rijA8 PRO 20 HG2 -0.05 -0.01 0.06 -0.04 2.03 2.00 1rijA8 PRO 20 HG3 -0.00 0.06 0.08 -0.04 2.03 2.14 1rijA8 PRO 20 HD2 -0.06 0.05 0.14 -0.04 3.68 3.77 1rijA8 PRO 20 HD3 0.01 0.16 0.26 -0.04 3.65 4.04 1rijA8 PRO 21 HA -2.61 0.12 0.33 -0.51 4.44 1.76 1rijA8 PRO 21 HB2 -0.33 -0.02 -0.10 -0.04 2.28 1.78 1rijA8 PRO 21 HB3 -0.42 0.03 0.06 -0.04 2.02 1.65 1rijA8 PRO 21 HG2 -0.16 -0.03 0.09 -0.04 2.03 1.89 1rijA8 PRO 21 HG3 -0.01 0.04 0.07 -0.04 2.03 2.09 1rijA8 PRO 21 HD2 -0.08 0.07 0.21 -0.04 3.68 3.83 1rijA8 PRO 21 HD3 0.09 0.16 0.16 -0.04 3.65 4.02 1rijA8 PRO 22 HA -0.27 0.08 0.34 -0.51 4.44 4.08 1rijA8 PRO 22 HB2 -0.14 -0.01 0.26 -0.04 2.28 2.35 1rijA8 PRO 22 HB3 -0.16 0.04 0.11 -0.04 2.02 1.97 1rijA8 PRO 22 HG2 -0.12 -0.05 -0.23 -0.04 2.03 1.59 1rijA8 PRO 22 HG3 -0.39 0.12 0.01 -0.04 2.03 1.73 1rijA8 PRO 22 HD2 -0.57 0.03 0.08 -0.04 3.68 3.18 1rijA8 PRO 22 HD3 -1.98 0.23 0.15 -0.04 3.65 2.01 1rijA8 SER 23 H -0.19 0.50 0.29 -0.55 8.46 8.51 1rijA8 SER 23 HA -0.08 0.10 0.45 -0.75 4.49 4.20 1rijA8 SER 23 HB2 -0.06 -0.03 0.01 -0.04 3.95 3.83 1rijA8 SER 23 HB3 -0.08 0.03 -0.24 -0.04 3.93 3.60