============================================================================= 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 -2.559 0.761 0.377 -99.200 -91.000 TRP6 9 1.020 -2.860 -0.420 2.389 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1rijA3 ALA 1 H -0.01 0.00 0.04 -0.55 8.40 7.88 1rijA3 ALA 1 HA -0.01 0.02 0.22 -0.75 4.34 3.81 1rijA3 ALA 1 HB3 -0.00 -0.04 0.07 -0.04 1.41 1.40 1rijA3 LEU 2 H -0.02 0.19 0.13 -0.55 8.37 8.12 1rijA3 LEU 2 HA -0.05 0.18 0.51 -0.75 4.35 4.24 1rijA3 LEU 2 HB2 -0.04 0.06 0.16 -0.04 1.64 1.78 1rijA3 LEU 2 HB3 -0.02 -0.07 0.15 -0.04 1.64 1.66 1rijA3 LEU 2 HG -0.07 0.04 0.11 -0.04 1.64 1.68 1rijA3 LEU 2 HD13 -0.06 0.02 0.04 -0.04 0.93 0.89 1rijA3 LEU 2 HD23 -0.01 -0.01 -0.18 -0.04 0.89 0.65 1rijA3 GLN 3 H 0.00 0.08 -0.00 -0.55 8.47 8.00 1rijA3 GLN 3 HA 0.03 0.14 0.45 -0.75 4.36 4.24 1rijA3 GLN 3 HB2 0.01 0.03 0.11 -0.04 2.15 2.27 1rijA3 GLN 3 HB3 0.01 -0.03 0.07 -0.04 2.02 2.03 1rijA3 GLN 3 HG2 0.03 0.02 -0.14 -0.04 2.40 2.26 1rijA3 GLN 3 HG3 0.03 0.03 0.04 -0.04 2.39 2.45 1rijA3 GLN 3 HE21 0.01 -0.02 -0.07 -0.04 6.97 6.85 1rijA3 GLN 3 HE22 0.01 0.03 -0.02 -0.04 7.69 7.68 1rijA3 GLU 4 H 0.01 0.02 -0.24 -0.55 8.60 7.84 1rijA3 GLU 4 HA 0.03 0.10 0.41 -0.75 4.29 4.07 1rijA3 GLU 4 HB2 0.01 -0.00 0.09 -0.04 2.09 2.14 1rijA3 GLU 4 HB3 0.02 0.07 -0.03 -0.04 1.99 2.00 1rijA3 GLU 4 HG2 0.01 0.05 0.02 -0.04 2.34 2.38 1rijA3 GLU 4 HG3 0.01 0.04 0.03 -0.04 2.34 2.39 1rijA3 LEU 5 H 0.02 0.48 -0.17 -0.55 8.37 8.15 1rijA3 LEU 5 HA 0.05 0.05 0.45 -0.75 4.35 4.14 1rijA3 LEU 5 HB2 -0.01 0.11 0.17 -0.04 1.64 1.86 1rijA3 LEU 5 HB3 -0.02 0.06 0.12 -0.04 1.64 1.75 1rijA3 LEU 5 HG 0.02 -0.02 0.07 -0.04 1.64 1.68 1rijA3 LEU 5 HD13 -0.04 -0.01 -0.01 -0.04 0.93 0.82 1rijA3 LEU 5 HD23 -0.03 0.01 -0.11 -0.04 0.89 0.72 1rijA3 LEU 6 H 0.06 0.36 -0.36 -0.55 8.37 7.88 1rijA3 LEU 6 HA 0.34 0.03 0.45 -0.75 4.35 4.41 1rijA3 LEU 6 HB2 0.09 0.25 0.30 -0.04 1.64 2.24 1rijA3 LEU 6 HB3 0.12 0.03 0.08 -0.04 1.64 1.84 1rijA3 LEU 6 HG 0.16 -0.02 0.03 -0.04 1.64 1.76 1rijA3 LEU 6 HD13 0.38 -0.02 0.01 -0.04 0.93 1.25 1rijA3 LEU 6 HD23 0.16 0.01 0.06 -0.04 0.89 1.08 1rijA3 GLY 7 H 0.09 0.42 -0.17 -0.55 8.43 8.22 1rijA3 GLY 7 HA2 0.06 0.03 0.41 -0.51 4.01 4.01 1rijA3 GLY 7 HA3 0.05 0.09 0.32 -0.51 4.01 3.97 1rijA3 GLN 8 H 0.10 0.25 -0.46 -0.55 8.47 7.82 1rijA3 GLN 8 HA 0.06 0.08 0.56 -0.75 4.36 4.30 1rijA3 GLN 8 HB2 0.08 0.07 0.21 -0.04 2.15 2.48 1rijA3 GLN 8 HB3 0.09 0.01 0.00 -0.04 2.02 2.08 1rijA3 GLN 8 HG2 0.04 -0.02 0.02 -0.04 2.40 2.40 1rijA3 GLN 8 HG3 0.04 -0.00 0.05 -0.04 2.39 2.43 1rijA3 GLN 8 HE21 0.03 0.03 -0.10 -0.04 6.97 6.89 1rijA3 GLN 8 HE22 0.03 -0.02 -0.09 -0.04 7.69 7.57 1rijA3 TRP 9 H 0.27 0.63 0.05 -0.55 7.97 8.37 1rijA3 TRP 9 HA 0.00 0.06 0.42 -0.75 4.62 4.35 1rijA3 TRP 9 HB2 0.00 0.04 0.08 -0.04 3.23 3.30 1rijA3 TRP 9 HB3 0.00 0.04 0.23 -0.04 3.23 3.46 1rijA3 TRP 9 HD1 0.00 -0.05 -0.04 -0.04 7.22 7.09 1rijA3 TRP 9 HE1 0.00 0.55 -0.18 -0.04 10.20 10.52 1rijA3 TRP 9 HE3 0.00 0.01 0.03 -0.04 7.59 7.59 1rijA3 TRP 9 HZ2 0.00 0.05 -0.18 -0.04 7.44 7.27 1rijA3 TRP 9 HZ3 0.00 -0.01 0.01 -0.04 7.13 7.09 1rijA3 TRP 9 HH2 0.00 -0.00 0.01 -0.04 7.19 7.16 1rijA3 LEU 10 H 0.12 0.86 -0.04 -0.55 8.37 8.76 1rijA3 LEU 10 HA -0.35 -0.17 0.55 -0.75 4.35 3.62 1rijA3 LEU 10 HB2 0.02 0.12 0.11 -0.04 1.64 1.85 1rijA3 LEU 10 HB3 -0.02 0.09 0.04 -0.04 1.64 1.70 1rijA3 LEU 10 HG -0.12 -0.01 0.04 -0.04 1.64 1.51 1rijA3 LEU 10 HD13 -0.12 -0.02 0.01 -0.04 0.93 0.76 1rijA3 LEU 10 HD23 -0.02 -0.00 -0.04 -0.04 0.89 0.79 1rijA3 LYS 11 H -0.01 0.31 -0.38 -0.55 8.42 7.79 1rijA3 LYS 11 HA -0.03 -0.01 0.36 -0.75 4.32 3.89 1rijA3 LYS 11 HB2 0.01 0.17 0.28 -0.04 1.87 2.29 1rijA3 LYS 11 HB3 0.00 0.05 0.07 -0.04 1.79 1.87 1rijA3 LYS 11 HG2 -0.01 -0.01 0.02 -0.04 1.46 1.42 1rijA3 LYS 11 HG3 -0.01 -0.04 0.08 -0.04 1.46 1.45 1rijA3 LYS 11 HD2 0.01 -0.02 0.02 -0.04 1.69 1.66 1rijA3 LYS 11 HD3 0.01 0.00 0.03 -0.04 1.68 1.69 1rijA3 LYS 11 HE2 -0.00 0.01 0.01 -0.04 2.99 2.96 1rijA3 LYS 11 HE3 0.00 -0.03 0.01 -0.04 2.99 2.93 1rijA3 ASP 12 H -0.05 0.27 -0.32 -0.55 8.40 7.75 1rijA3 ASP 12 HA -0.04 0.04 0.49 -0.75 4.63 4.38 1rijA3 ASP 12 HB2 0.01 -0.01 0.10 -0.04 2.71 2.77 1rijA3 ASP 12 HB3 -0.06 0.06 0.05 -0.04 2.70 2.71 1rijA3 GLY 13 H -0.24 0.13 -0.13 -0.55 8.43 7.64 1rijA3 GLY 13 HA2 -0.19 0.07 0.23 -0.51 4.01 3.61 1rijA3 GLY 13 HA3 -0.16 0.14 0.74 -0.51 4.01 4.22 1rijA3 GLY 14 H -0.58 0.13 0.30 -0.55 8.43 7.75 1rijA3 GLY 14 HA2 -2.45 0.00 0.11 -0.51 4.01 1.17 1rijA3 GLY 14 HA3 -1.03 0.01 0.36 -0.51 4.01 2.84 1rijA3 PRO 15 HA 0.55 0.13 0.33 -0.51 4.44 4.94 1rijA3 PRO 15 HB2 0.02 0.03 0.03 -0.04 2.28 2.32 1rijA3 PRO 15 HB3 0.20 0.02 0.06 -0.04 2.02 2.26 1rijA3 PRO 15 HG2 0.04 0.03 0.08 -0.04 2.03 2.14 1rijA3 PRO 15 HG3 0.44 0.02 0.09 -0.04 2.03 2.55 1rijA3 PRO 15 HD2 -0.35 0.13 0.20 -0.04 3.68 3.62 1rijA3 PRO 15 HD3 -0.93 0.06 0.19 -0.04 3.65 2.93 1rijA3 SER 16 H -0.16 0.18 -0.12 -0.55 8.46 7.81 1rijA3 SER 16 HA -0.01 0.01 0.36 -0.75 4.49 4.10 1rijA3 SER 16 HB2 -0.07 -0.10 0.09 -0.04 3.95 3.83 1rijA3 SER 16 HB3 -0.10 0.15 0.01 -0.04 3.93 3.95 1rijA3 SER 17 H -0.19 0.45 -0.74 -0.55 8.46 7.43 1rijA3 SER 17 HA -0.06 0.04 0.12 -0.75 4.49 3.84 1rijA3 SER 17 HB2 -0.02 -0.12 -0.08 -0.04 3.95 3.70 1rijA3 SER 17 HB3 -0.26 -0.04 -0.24 -0.04 3.93 3.35 1rijA3 GLY 18 H 0.10 0.33 -0.46 -0.55 8.43 7.86 1rijA3 GLY 18 HA2 0.05 0.02 0.27 -0.51 4.01 3.84 1rijA3 GLY 18 HA3 0.06 0.08 0.64 -0.51 4.01 4.28 1rijA3 ARG 19 H 0.21 0.11 -0.02 -0.55 8.46 8.20 1rijA3 ARG 19 HA 0.09 0.18 0.90 -0.75 4.34 4.77 1rijA3 ARG 19 HB2 0.04 0.04 0.07 -0.04 1.90 2.01 1rijA3 ARG 19 HB3 0.07 -0.05 -0.05 -0.04 1.80 1.73 1rijA3 ARG 19 HG2 0.15 -0.05 -0.06 -0.04 1.67 1.67 1rijA3 ARG 19 HG3 0.31 0.02 -0.09 -0.04 1.67 1.87 1rijA3 ARG 19 HD2 0.08 -0.08 -0.09 -0.04 3.22 3.09 1rijA3 ARG 19 HD3 -0.06 0.22 -0.12 -0.04 3.22 3.21 1rijA3 PRO 20 HA 0.11 0.06 0.39 -0.51 4.44 4.49 1rijA3 PRO 20 HB2 -0.13 0.11 -0.00 -0.04 2.28 2.22 1rijA3 PRO 20 HB3 -0.04 -0.02 0.12 -0.04 2.02 2.04 1rijA3 PRO 20 HG2 -0.03 0.02 0.07 -0.04 2.03 2.05 1rijA3 PRO 20 HG3 0.02 0.03 0.08 -0.04 2.03 2.11 1rijA3 PRO 20 HD2 -0.02 0.08 0.16 -0.04 3.68 3.85 1rijA3 PRO 20 HD3 0.03 0.15 0.25 -0.04 3.65 4.04 1rijA3 PRO 21 HA -2.76 0.08 0.31 -0.51 4.44 1.56 1rijA3 PRO 21 HB2 -0.53 0.03 -0.11 -0.04 2.28 1.63 1rijA3 PRO 21 HB3 -1.25 -0.00 0.07 -0.04 2.02 0.79 1rijA3 PRO 21 HG2 -0.26 0.01 -0.03 -0.04 2.03 1.71 1rijA3 PRO 21 HG3 -0.15 0.02 0.03 -0.04 2.03 1.90 1rijA3 PRO 21 HD2 -0.14 0.08 0.19 -0.04 3.68 3.77 1rijA3 PRO 21 HD3 -0.03 0.13 0.15 -0.04 3.65 3.86 1rijA3 PRO 22 HA -0.23 0.08 0.33 -0.51 4.44 4.11 1rijA3 PRO 22 HB2 -0.11 -0.10 0.16 -0.04 2.28 2.19 1rijA3 PRO 22 HB3 -0.13 0.02 0.09 -0.04 2.02 1.96 1rijA3 PRO 22 HG2 -0.15 -0.03 0.16 -0.04 2.03 1.98 1rijA3 PRO 22 HG3 -0.07 0.02 0.06 -0.04 2.03 1.99 1rijA3 PRO 22 HD2 -0.67 0.06 0.16 -0.04 3.68 3.19 1rijA3 PRO 22 HD3 -0.60 0.16 0.07 -0.04 3.65 3.24 1rijA3 SER 23 H -0.18 0.43 0.23 -0.55 8.46 8.39 1rijA3 SER 23 HA -0.09 0.09 0.41 -0.75 4.49 4.14 1rijA3 SER 23 HB2 -0.14 0.02 -0.47 -0.04 3.95 3.32 1rijA3 SER 23 HB3 -0.11 0.05 -0.04 -0.04 3.93 3.79