============================================================================= 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 -2.501 0.659 0.446 -99.200 -91.000 TRP6 9 1.020 -2.695 -0.594 2.426 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1rijA29 ALA 1 H -0.01 0.00 0.14 -0.55 8.40 7.99 1rijA29 ALA 1 HA -0.01 0.02 0.24 -0.75 4.34 3.82 1rijA29 ALA 1 HB3 -0.00 -0.03 0.04 -0.04 1.41 1.38 1rijA29 LEU 2 H -0.02 0.25 0.10 -0.55 8.37 8.15 1rijA29 LEU 2 HA -0.06 0.07 0.43 -0.75 4.35 4.04 1rijA29 LEU 2 HB2 -0.01 -0.04 0.14 -0.04 1.64 1.69 1rijA29 LEU 2 HB3 -0.03 0.08 -0.04 -0.04 1.64 1.61 1rijA29 LEU 2 HG -0.05 0.01 -0.04 -0.04 1.64 1.52 1rijA29 LEU 2 HD13 -0.03 0.02 -0.01 -0.04 0.93 0.87 1rijA29 LEU 2 HD23 -0.11 -0.00 -0.29 -0.04 0.89 0.44 1rijA29 GLN 3 H 0.01 0.12 0.01 -0.55 8.47 8.06 1rijA29 GLN 3 HA 0.05 0.13 0.41 -0.75 4.36 4.20 1rijA29 GLN 3 HB2 0.02 0.04 0.11 -0.04 2.15 2.27 1rijA29 GLN 3 HB3 0.02 -0.01 0.03 -0.04 2.02 2.02 1rijA29 GLN 3 HG2 0.04 0.00 0.06 -0.04 2.40 2.46 1rijA29 GLN 3 HG3 0.02 0.05 0.01 -0.04 2.39 2.43 1rijA29 GLN 3 HE21 0.03 -0.05 -0.07 -0.04 6.97 6.84 1rijA29 GLN 3 HE22 0.02 0.04 -0.10 -0.04 7.69 7.61 1rijA29 GLU 4 H 0.01 -0.00 -0.36 -0.55 8.60 7.71 1rijA29 GLU 4 HA 0.02 0.11 0.37 -0.75 4.29 4.04 1rijA29 GLU 4 HB2 0.01 -0.10 0.06 -0.04 2.09 2.02 1rijA29 GLU 4 HB3 0.01 0.09 -0.05 -0.04 1.99 2.00 1rijA29 GLU 4 HG2 0.01 0.04 0.02 -0.04 2.34 2.37 1rijA29 GLU 4 HG3 0.01 0.06 0.04 -0.04 2.34 2.41 1rijA29 LEU 5 H 0.01 0.35 -0.17 -0.55 8.37 8.01 1rijA29 LEU 5 HA 0.04 0.11 0.55 -0.75 4.35 4.29 1rijA29 LEU 5 HB2 -0.01 0.02 0.16 -0.04 1.64 1.77 1rijA29 LEU 5 HB3 -0.03 0.05 0.10 -0.04 1.64 1.72 1rijA29 LEU 5 HG 0.03 -0.00 0.10 -0.04 1.64 1.72 1rijA29 LEU 5 HD13 -0.03 -0.01 0.03 -0.04 0.93 0.87 1rijA29 LEU 5 HD23 0.00 0.02 -0.07 -0.04 0.89 0.80 1rijA29 LEU 6 H 0.07 0.34 -0.30 -0.55 8.37 7.93 1rijA29 LEU 6 HA 0.37 0.03 0.42 -0.75 4.35 4.42 1rijA29 LEU 6 HB2 0.10 0.09 0.30 -0.04 1.64 2.08 1rijA29 LEU 6 HB3 0.14 0.02 0.00 -0.04 1.64 1.76 1rijA29 LEU 6 HG 0.16 -0.04 -0.04 -0.04 1.64 1.68 1rijA29 LEU 6 HD13 0.42 -0.02 0.02 -0.04 0.93 1.31 1rijA29 LEU 6 HD23 0.15 0.01 0.01 -0.04 0.89 1.02 1rijA29 GLY 7 H 0.09 0.42 -0.25 -0.55 8.43 8.14 1rijA29 GLY 7 HA2 0.06 0.05 0.41 -0.51 4.01 4.02 1rijA29 GLY 7 HA3 0.05 0.10 0.30 -0.51 4.01 3.96 1rijA29 GLN 8 H 0.10 0.23 -0.40 -0.55 8.47 7.86 1rijA29 GLN 8 HA 0.06 0.09 0.56 -0.75 4.36 4.32 1rijA29 GLN 8 HB2 0.08 0.06 0.22 -0.04 2.15 2.47 1rijA29 GLN 8 HB3 0.09 0.02 0.00 -0.04 2.02 2.09 1rijA29 GLN 8 HG2 0.04 -0.01 0.04 -0.04 2.40 2.42 1rijA29 GLN 8 HG3 0.04 0.01 0.05 -0.04 2.39 2.45 1rijA29 GLN 8 HE21 0.03 0.03 -0.04 -0.04 6.97 6.95 1rijA29 GLN 8 HE22 0.03 -0.01 -0.08 -0.04 7.69 7.58 1rijA29 TRP 9 H 0.27 0.62 0.05 -0.55 7.97 8.36 1rijA29 TRP 9 HA 0.00 0.08 0.41 -0.75 4.62 4.35 1rijA29 TRP 9 HB2 0.00 0.02 0.05 -0.04 3.23 3.25 1rijA29 TRP 9 HB3 0.00 0.02 0.19 -0.04 3.23 3.40 1rijA29 TRP 9 HD1 0.00 -0.05 -0.05 -0.04 7.22 7.08 1rijA29 TRP 9 HE1 0.00 0.58 -0.18 -0.04 10.20 10.55 1rijA29 TRP 9 HE3 0.00 -0.01 0.02 -0.04 7.59 7.56 1rijA29 TRP 9 HZ2 0.00 0.05 -0.15 -0.04 7.44 7.29 1rijA29 TRP 9 HZ3 0.00 -0.02 0.01 -0.04 7.13 7.08 1rijA29 TRP 9 HH2 0.00 0.00 0.02 -0.04 7.19 7.17 1rijA29 LEU 10 H 0.12 0.79 -0.10 -0.55 8.37 8.64 1rijA29 LEU 10 HA -0.33 -0.18 0.56 -0.75 4.35 3.65 1rijA29 LEU 10 HB2 -0.01 0.02 0.10 -0.04 1.64 1.70 1rijA29 LEU 10 HB3 -0.01 0.08 0.11 -0.04 1.64 1.78 1rijA29 LEU 10 HG -0.08 0.04 -0.11 -0.04 1.64 1.45 1rijA29 LEU 10 HD13 -0.15 -0.03 0.02 -0.04 0.93 0.74 1rijA29 LEU 10 HD23 -0.02 -0.01 -0.03 -0.04 0.89 0.79 1rijA29 LYS 11 H -0.00 0.33 -0.33 -0.55 8.42 7.86 1rijA29 LYS 11 HA -0.03 -0.00 0.36 -0.75 4.32 3.89 1rijA29 LYS 11 HB2 0.02 0.14 0.25 -0.04 1.87 2.24 1rijA29 LYS 11 HB3 -0.00 -0.02 -0.00 -0.04 1.79 1.72 1rijA29 LYS 11 HG2 -0.00 -0.05 0.07 -0.04 1.46 1.44 1rijA29 LYS 11 HG3 0.00 0.06 0.12 -0.04 1.46 1.60 1rijA29 LYS 11 HD2 0.02 -0.01 -0.03 -0.04 1.69 1.64 1rijA29 LYS 11 HD3 0.02 -0.01 0.05 -0.04 1.68 1.69 1rijA29 LYS 11 HE2 0.01 -0.03 0.00 -0.04 2.99 2.93 1rijA29 LYS 11 HE3 0.00 -0.00 0.01 -0.04 2.99 2.97 1rijA29 ASP 12 H -0.04 0.24 -0.36 -0.55 8.40 7.69 1rijA29 ASP 12 HA -0.03 0.05 0.51 -0.75 4.63 4.40 1rijA29 ASP 12 HB2 0.01 -0.01 0.09 -0.04 2.71 2.77 1rijA29 ASP 12 HB3 -0.05 0.06 0.04 -0.04 2.70 2.71 1rijA29 GLY 13 H -0.22 0.12 -0.13 -0.55 8.43 7.65 1rijA29 GLY 13 HA2 -0.19 0.06 0.23 -0.51 4.01 3.60 1rijA29 GLY 13 HA3 -0.16 0.15 0.74 -0.51 4.01 4.23 1rijA29 GLY 14 H -0.56 0.13 0.32 -0.55 8.43 7.77 1rijA29 GLY 14 HA2 -2.41 -0.00 0.12 -0.51 4.01 1.20 1rijA29 GLY 14 HA3 -1.05 0.01 0.35 -0.51 4.01 2.82 1rijA29 PRO 15 HA 0.55 0.11 0.35 -0.51 4.44 4.95 1rijA29 PRO 15 HB2 0.01 0.02 0.05 -0.04 2.28 2.32 1rijA29 PRO 15 HB3 0.20 0.03 0.08 -0.04 2.02 2.28 1rijA29 PRO 15 HG2 0.03 0.03 0.09 -0.04 2.03 2.14 1rijA29 PRO 15 HG3 0.44 0.03 0.10 -0.04 2.03 2.55 1rijA29 PRO 15 HD2 -0.38 0.13 0.20 -0.04 3.68 3.59 1rijA29 PRO 15 HD3 -1.04 0.05 0.19 -0.04 3.65 2.81 1rijA29 SER 16 H -0.16 0.17 -0.10 -0.55 8.46 7.82 1rijA29 SER 16 HA -0.01 0.03 0.40 -0.75 4.49 4.16 1rijA29 SER 16 HB2 -0.04 -0.04 0.09 -0.04 3.95 3.91 1rijA29 SER 16 HB3 -0.06 -0.10 0.08 -0.04 3.93 3.81 1rijA29 SER 17 H -0.18 0.46 -0.78 -0.55 8.46 7.42 1rijA29 SER 17 HA -0.06 0.07 0.11 -0.75 4.49 3.86 1rijA29 SER 17 HB2 -0.02 -0.12 -0.10 -0.04 3.95 3.66 1rijA29 SER 17 HB3 -0.26 -0.05 -0.29 -0.04 3.93 3.29 1rijA29 GLY 18 H 0.09 0.33 -0.44 -0.55 8.43 7.86 1rijA29 GLY 18 HA2 0.05 0.00 0.24 -0.51 4.01 3.80 1rijA29 GLY 18 HA3 0.05 0.12 0.73 -0.51 4.01 4.40 1rijA29 ARG 19 H 0.18 0.11 -0.09 -0.55 8.46 8.11 1rijA29 ARG 19 HA 0.09 0.17 0.84 -0.75 4.34 4.69 1rijA29 ARG 19 HB2 0.06 0.05 0.03 -0.04 1.90 2.00 1rijA29 ARG 19 HB3 0.08 -0.05 -0.04 -0.04 1.80 1.76 1rijA29 ARG 19 HG2 0.17 -0.04 -0.06 -0.04 1.67 1.70 1rijA29 ARG 19 HG3 0.38 0.00 -0.03 -0.04 1.67 1.98 1rijA29 ARG 19 HD2 0.18 -0.03 -0.13 -0.04 3.22 3.20 1rijA29 ARG 19 HD3 0.02 0.07 -0.11 -0.04 3.22 3.16 1rijA29 PRO 20 HA 0.09 0.06 0.39 -0.51 4.44 4.47 1rijA29 PRO 20 HB2 -0.11 0.11 -0.01 -0.04 2.28 2.24 1rijA29 PRO 20 HB3 -0.03 -0.02 0.13 -0.04 2.02 2.06 1rijA29 PRO 20 HG2 -0.02 -0.00 0.07 -0.04 2.03 2.03 1rijA29 PRO 20 HG3 0.02 0.04 0.08 -0.04 2.03 2.12 1rijA29 PRO 20 HD2 -0.01 0.07 0.15 -0.04 3.68 3.84 1rijA29 PRO 20 HD3 0.04 0.16 0.25 -0.04 3.65 4.06 1rijA29 PRO 21 HA -2.50 0.03 0.33 -0.51 4.44 1.79 1rijA29 PRO 21 HB2 -0.53 0.06 -0.00 -0.04 2.28 1.77 1rijA29 PRO 21 HB3 -1.18 -0.05 0.11 -0.04 2.02 0.86 1rijA29 PRO 21 HG2 -0.24 0.06 0.06 -0.04 2.03 1.87 1rijA29 PRO 21 HG3 -0.16 -0.01 0.08 -0.04 2.03 1.90 1rijA29 PRO 21 HD2 -0.12 0.07 0.22 -0.04 3.68 3.81 1rijA29 PRO 21 HD3 -0.01 0.11 0.17 -0.04 3.65 3.88 1rijA29 PRO 22 HA -0.23 0.13 0.31 -0.51 4.44 4.15 1rijA29 PRO 22 HB2 -0.12 -0.16 0.11 -0.04 2.28 2.08 1rijA29 PRO 22 HB3 -0.14 0.05 0.10 -0.04 2.02 1.99 1rijA29 PRO 22 HG2 -0.18 -0.06 0.03 -0.04 2.03 1.78 1rijA29 PRO 22 HG3 -0.10 0.05 0.04 -0.04 2.03 1.98 1rijA29 PRO 22 HD2 -0.78 0.07 0.16 -0.04 3.68 3.09 1rijA29 PRO 22 HD3 -0.73 0.16 0.08 -0.04 3.65 3.13 1rijA29 SER 23 H -0.10 0.09 -0.01 -0.55 8.46 7.89 1rijA29 SER 23 HA -0.09 0.31 0.68 -0.75 4.49 4.64 1rijA29 SER 23 HB2 -0.05 -0.01 0.04 -0.04 3.95 3.88 1rijA29 SER 23 HB3 -0.05 0.01 0.03 -0.04 3.93 3.89