============================================================================= 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 -2.642 0.723 0.497 -99.200 -91.000 TRP6 9 1.020 -2.920 -0.466 2.509 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1rijA21 ALA 1 H -0.03 0.00 -0.02 -0.55 8.40 7.81 1rijA21 ALA 1 HA -0.01 -0.11 0.24 -0.75 4.34 3.70 1rijA21 ALA 1 HB3 -0.01 -0.02 0.01 -0.04 1.41 1.35 1rijA21 LEU 2 H -0.01 0.05 0.14 -0.55 8.37 8.00 1rijA21 LEU 2 HA -0.05 0.41 0.92 -0.75 4.35 4.88 1rijA21 LEU 2 HB2 -0.02 -0.05 0.17 -0.04 1.64 1.70 1rijA21 LEU 2 HB3 -0.01 -0.02 0.10 -0.04 1.64 1.67 1rijA21 LEU 2 HG -0.05 0.26 0.11 -0.04 1.64 1.92 1rijA21 LEU 2 HD13 -0.02 -0.01 0.03 -0.04 0.93 0.88 1rijA21 LEU 2 HD23 -0.04 -0.03 0.03 -0.04 0.89 0.81 1rijA21 GLN 3 H 0.00 0.09 0.19 -0.55 8.47 8.20 1rijA21 GLN 3 HA 0.03 0.18 0.56 -0.75 4.36 4.38 1rijA21 GLN 3 HB2 0.01 0.03 0.16 -0.04 2.15 2.31 1rijA21 GLN 3 HB3 0.02 0.00 0.09 -0.04 2.02 2.09 1rijA21 GLN 3 HG2 0.03 0.01 -0.03 -0.04 2.40 2.37 1rijA21 GLN 3 HG3 0.03 0.04 0.07 -0.04 2.39 2.48 1rijA21 GLN 3 HE21 0.02 -0.01 0.03 -0.04 6.97 6.96 1rijA21 GLN 3 HE22 0.01 0.03 0.02 -0.04 7.69 7.71 1rijA21 GLU 4 H 0.01 0.02 -0.01 -0.55 8.60 8.08 1rijA21 GLU 4 HA 0.02 0.13 0.36 -0.75 4.29 4.05 1rijA21 GLU 4 HB2 0.01 -0.11 0.10 -0.04 2.09 2.04 1rijA21 GLU 4 HB3 0.01 0.11 -0.10 -0.04 1.99 1.98 1rijA21 GLU 4 HG2 0.01 -0.02 0.04 -0.04 2.34 2.34 1rijA21 GLU 4 HG3 0.01 0.03 0.03 -0.04 2.34 2.37 1rijA21 LEU 5 H 0.01 -0.00 -0.59 -0.55 8.37 7.24 1rijA21 LEU 5 HA 0.04 0.10 0.41 -0.75 4.35 4.15 1rijA21 LEU 5 HB2 -0.02 0.05 -0.01 -0.04 1.64 1.62 1rijA21 LEU 5 HB3 -0.04 0.11 -0.00 -0.04 1.64 1.67 1rijA21 LEU 5 HG 0.00 -0.04 0.02 -0.04 1.64 1.58 1rijA21 LEU 5 HD13 -0.08 0.02 0.01 -0.04 0.93 0.84 1rijA21 LEU 5 HD23 -0.02 0.01 -0.14 -0.04 0.89 0.70 1rijA21 LEU 6 H 0.06 0.30 -0.30 -0.55 8.37 7.88 1rijA21 LEU 6 HA 0.34 0.04 0.42 -0.75 4.35 4.40 1rijA21 LEU 6 HB2 0.08 0.30 0.34 -0.04 1.64 2.32 1rijA21 LEU 6 HB3 0.12 0.01 0.11 -0.04 1.64 1.84 1rijA21 LEU 6 HG 0.15 -0.01 0.03 -0.04 1.64 1.76 1rijA21 LEU 6 HD13 0.34 -0.02 -0.02 -0.04 0.93 1.19 1rijA21 LEU 6 HD23 0.19 0.02 0.07 -0.04 0.89 1.12 1rijA21 GLY 7 H 0.09 0.52 -0.13 -0.55 8.43 8.36 1rijA21 GLY 7 HA2 0.06 0.03 0.40 -0.51 4.01 3.99 1rijA21 GLY 7 HA3 0.05 0.08 0.30 -0.51 4.01 3.94 1rijA21 GLN 8 H 0.10 0.25 -0.50 -0.55 8.47 7.77 1rijA21 GLN 8 HA 0.06 0.07 0.57 -0.75 4.36 4.31 1rijA21 GLN 8 HB2 0.09 0.12 0.19 -0.04 2.15 2.51 1rijA21 GLN 8 HB3 0.08 -0.01 0.03 -0.04 2.02 2.07 1rijA21 GLN 8 HG2 0.05 0.11 0.06 -0.04 2.40 2.57 1rijA21 GLN 8 HG3 0.04 -0.03 0.01 -0.04 2.39 2.37 1rijA21 GLN 8 HE21 0.03 0.01 0.01 -0.04 6.97 6.98 1rijA21 GLN 8 HE22 0.02 -0.00 0.01 -0.04 7.69 7.68 1rijA21 TRP 9 H 0.27 0.63 0.02 -0.55 7.97 8.35 1rijA21 TRP 9 HA 0.00 0.06 0.41 -0.75 4.62 4.34 1rijA21 TRP 9 HB2 0.00 0.05 0.02 -0.04 3.23 3.26 1rijA21 TRP 9 HB3 0.00 0.02 0.20 -0.04 3.23 3.41 1rijA21 TRP 9 HD1 0.00 -0.06 -0.07 -0.04 7.22 7.04 1rijA21 TRP 9 HE1 0.00 0.58 -0.21 -0.04 10.20 10.54 1rijA21 TRP 9 HE3 0.00 0.01 0.01 -0.04 7.59 7.56 1rijA21 TRP 9 HZ2 0.00 0.04 -0.13 -0.04 7.44 7.31 1rijA21 TRP 9 HZ3 0.00 -0.01 0.00 -0.04 7.13 7.08 1rijA21 TRP 9 HH2 0.00 -0.00 0.01 -0.04 7.19 7.16 1rijA21 LEU 10 H 0.13 0.89 -0.01 -0.55 8.37 8.84 1rijA21 LEU 10 HA -0.34 -0.16 0.57 -0.75 4.35 3.67 1rijA21 LEU 10 HB2 0.04 0.16 0.10 -0.04 1.64 1.90 1rijA21 LEU 10 HB3 -0.02 0.06 -0.00 -0.04 1.64 1.64 1rijA21 LEU 10 HG -0.18 -0.06 0.06 -0.04 1.64 1.43 1rijA21 LEU 10 HD13 0.01 -0.01 -0.03 -0.04 0.93 0.86 1rijA21 LEU 10 HD23 -0.08 0.00 -0.04 -0.04 0.89 0.73 1rijA21 LYS 11 H -0.00 0.34 -0.32 -0.55 8.42 7.88 1rijA21 LYS 11 HA -0.03 -0.01 0.35 -0.75 4.32 3.88 1rijA21 LYS 11 HB2 0.01 0.11 0.24 -0.04 1.87 2.19 1rijA21 LYS 11 HB3 -0.00 -0.02 -0.01 -0.04 1.79 1.71 1rijA21 LYS 11 HG2 -0.00 -0.06 0.07 -0.04 1.46 1.42 1rijA21 LYS 11 HG3 0.00 0.04 0.12 -0.04 1.46 1.59 1rijA21 LYS 11 HD2 0.02 -0.00 -0.06 -0.04 1.69 1.61 1rijA21 LYS 11 HD3 0.02 -0.01 0.04 -0.04 1.68 1.68 1rijA21 LYS 11 HE2 0.01 -0.04 -0.01 -0.04 2.99 2.92 1rijA21 LYS 11 HE3 0.00 -0.00 0.01 -0.04 2.99 2.96 1rijA21 ASP 12 H -0.04 0.28 -0.34 -0.55 8.40 7.74 1rijA21 ASP 12 HA -0.04 0.04 0.47 -0.75 4.63 4.35 1rijA21 ASP 12 HB2 0.00 0.01 0.11 -0.04 2.71 2.79 1rijA21 ASP 12 HB3 -0.06 0.06 0.05 -0.04 2.70 2.70 1rijA21 GLY 13 H -0.22 0.13 -0.16 -0.55 8.43 7.63 1rijA21 GLY 13 HA2 -0.18 0.06 0.22 -0.51 4.01 3.60 1rijA21 GLY 13 HA3 -0.15 0.12 0.69 -0.51 4.01 4.16 1rijA21 GLY 14 H -0.52 0.12 0.34 -0.55 8.43 7.83 1rijA21 GLY 14 HA2 -2.11 -0.00 0.10 -0.51 4.01 1.49 1rijA21 GLY 14 HA3 -0.95 0.01 0.36 -0.51 4.01 2.92 1rijA21 PRO 15 HA 0.58 0.14 0.36 -0.51 4.44 5.01 1rijA21 PRO 15 HB2 0.02 0.03 0.04 -0.04 2.28 2.32 1rijA21 PRO 15 HB3 0.22 0.02 0.08 -0.04 2.02 2.29 1rijA21 PRO 15 HG2 0.04 0.03 0.09 -0.04 2.03 2.14 1rijA21 PRO 15 HG3 0.47 0.01 0.10 -0.04 2.03 2.56 1rijA21 PRO 15 HD2 -0.37 0.14 0.20 -0.04 3.68 3.61 1rijA21 PRO 15 HD3 -1.03 0.06 0.19 -0.04 3.65 2.82 1rijA21 SER 16 H -0.17 0.19 -0.13 -0.55 8.46 7.81 1rijA21 SER 16 HA -0.01 0.03 0.39 -0.75 4.49 4.15 1rijA21 SER 16 HB2 -0.04 -0.05 0.09 -0.04 3.95 3.90 1rijA21 SER 16 HB3 -0.07 -0.10 0.09 -0.04 3.93 3.81 1rijA21 SER 17 H -0.19 0.48 -0.74 -0.55 8.46 7.46 1rijA21 SER 17 HA -0.06 0.04 0.15 -0.75 4.49 3.87 1rijA21 SER 17 HB2 -0.03 -0.12 -0.06 -0.04 3.95 3.71 1rijA21 SER 17 HB3 -0.26 -0.04 -0.22 -0.04 3.93 3.38 1rijA21 GLY 18 H 0.10 0.36 -0.46 -0.55 8.43 7.87 1rijA21 GLY 18 HA2 0.06 0.01 0.26 -0.51 4.01 3.82 1rijA21 GLY 18 HA3 0.06 0.10 0.70 -0.51 4.01 4.35 1rijA21 ARG 19 H 0.20 0.10 -0.08 -0.55 8.46 8.13 1rijA21 ARG 19 HA 0.09 0.15 0.76 -0.75 4.34 4.58 1rijA21 ARG 19 HB2 0.03 0.04 0.07 -0.04 1.90 2.00 1rijA21 ARG 19 HB3 0.08 -0.05 0.00 -0.04 1.80 1.79 1rijA21 ARG 19 HG2 0.20 -0.04 -0.05 -0.04 1.67 1.75 1rijA21 ARG 19 HG3 0.40 0.02 -0.12 -0.04 1.67 1.93 1rijA21 ARG 19 HD2 -0.14 0.18 -0.13 -0.04 3.22 3.09 1rijA21 ARG 19 HD3 0.00 -0.05 -0.06 -0.04 3.22 3.08 1rijA21 PRO 20 HA 0.11 0.09 0.44 -0.51 4.44 4.58 1rijA21 PRO 20 HB2 -0.12 0.05 0.08 -0.04 2.28 2.25 1rijA21 PRO 20 HB3 -0.01 0.00 0.12 -0.04 2.02 2.09 1rijA21 PRO 20 HG2 -0.10 0.03 0.02 -0.04 2.03 1.93 1rijA21 PRO 20 HG3 -0.04 0.01 0.08 -0.04 2.03 2.04 1rijA21 PRO 20 HD2 -0.02 0.05 0.19 -0.04 3.68 3.86 1rijA21 PRO 20 HD3 0.02 0.16 0.21 -0.04 3.65 4.00 1rijA21 PRO 21 HA -2.59 0.10 0.33 -0.51 4.44 1.77 1rijA21 PRO 21 HB2 -0.42 0.01 -0.11 -0.04 2.28 1.71 1rijA21 PRO 21 HB3 -0.75 0.02 0.07 -0.04 2.02 1.32 1rijA21 PRO 21 HG2 -0.20 -0.04 0.02 -0.04 2.03 1.78 1rijA21 PRO 21 HG3 -0.06 0.05 0.05 -0.04 2.03 2.02 1rijA21 PRO 21 HD2 -0.10 0.08 0.21 -0.04 3.68 3.83 1rijA21 PRO 21 HD3 0.07 0.15 0.17 -0.04 3.65 4.00 1rijA21 PRO 22 HA -0.25 0.12 0.43 -0.51 4.44 4.23 1rijA21 PRO 22 HB2 -0.12 -0.07 0.44 -0.04 2.28 2.48 1rijA21 PRO 22 HB3 -0.14 0.12 0.21 -0.04 2.02 2.16 1rijA21 PRO 22 HG2 -0.09 0.06 0.11 -0.04 2.03 2.07 1rijA21 PRO 22 HG3 -0.25 0.06 -0.11 -0.04 2.03 1.69 1rijA21 PRO 22 HD2 -0.37 0.07 0.11 -0.04 3.68 3.45 1rijA21 PRO 22 HD3 -1.20 0.12 0.16 -0.04 3.65 2.70 1rijA21 SER 23 H -0.19 0.54 0.07 -0.55 8.46 8.33 1rijA21 SER 23 HA -0.08 0.10 0.37 -0.75 4.49 4.12 1rijA21 SER 23 HB2 -0.11 0.04 -0.41 -0.04 3.95 3.43 1rijA21 SER 23 HB3 -0.10 0.03 -0.10 -0.04 3.93 3.72