============================================================================= 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 -2.479 0.747 0.347 -99.200 -91.000 TRP6 9 1.020 -2.745 -0.482 2.335 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1rijA20 ALA 1 H -0.01 0.00 0.06 -0.55 8.40 7.90 1rijA20 ALA 1 HA -0.01 -0.14 0.25 -0.75 4.34 3.69 1rijA20 ALA 1 HB3 -0.00 -0.02 0.04 -0.04 1.41 1.38 1rijA20 LEU 2 H -0.01 0.02 0.15 -0.55 8.37 7.98 1rijA20 LEU 2 HA -0.05 0.57 0.96 -0.75 4.35 5.07 1rijA20 LEU 2 HB2 -0.01 -0.15 0.19 -0.04 1.64 1.62 1rijA20 LEU 2 HB3 -0.04 0.12 0.13 -0.04 1.64 1.81 1rijA20 LEU 2 HG -0.02 -0.13 0.03 -0.04 1.64 1.47 1rijA20 LEU 2 HD13 -0.02 0.00 0.03 -0.04 0.93 0.90 1rijA20 LEU 2 HD23 -0.05 0.06 -0.08 -0.04 0.89 0.78 1rijA20 GLN 3 H 0.00 0.07 0.19 -0.55 8.47 8.18 1rijA20 GLN 3 HA 0.04 0.19 0.56 -0.75 4.36 4.39 1rijA20 GLN 3 HB2 0.01 -0.05 0.17 -0.04 2.15 2.24 1rijA20 GLN 3 HB3 0.02 0.07 0.01 -0.04 2.02 2.08 1rijA20 GLN 3 HG2 0.02 0.06 0.04 -0.04 2.40 2.47 1rijA20 GLN 3 HG3 0.02 0.05 0.03 -0.04 2.39 2.45 1rijA20 GLN 3 HE21 0.01 0.03 0.03 -0.04 6.97 7.00 1rijA20 GLN 3 HE22 0.00 0.03 0.04 -0.04 7.69 7.72 1rijA20 GLU 4 H 0.01 0.01 -0.03 -0.55 8.60 8.05 1rijA20 GLU 4 HA 0.03 0.14 0.40 -0.75 4.29 4.10 1rijA20 GLU 4 HB2 0.01 -0.11 0.07 -0.04 2.09 2.02 1rijA20 GLU 4 HB3 0.02 0.10 -0.06 -0.04 1.99 2.01 1rijA20 GLU 4 HG2 0.01 0.06 0.04 -0.04 2.34 2.42 1rijA20 GLU 4 HG3 0.01 -0.05 0.05 -0.04 2.34 2.31 1rijA20 LEU 5 H 0.01 0.04 -0.54 -0.55 8.37 7.34 1rijA20 LEU 5 HA 0.05 0.08 0.42 -0.75 4.35 4.14 1rijA20 LEU 5 HB2 -0.01 0.08 0.04 -0.04 1.64 1.71 1rijA20 LEU 5 HB3 -0.03 0.15 0.01 -0.04 1.64 1.73 1rijA20 LEU 5 HG 0.01 -0.05 0.05 -0.04 1.64 1.61 1rijA20 LEU 5 HD13 -0.05 0.01 0.04 -0.04 0.93 0.89 1rijA20 LEU 5 HD23 0.01 -0.00 -0.05 -0.04 0.89 0.81 1rijA20 LEU 6 H 0.06 0.22 -0.49 -0.55 8.37 7.62 1rijA20 LEU 6 HA 0.37 0.04 0.40 -0.75 4.35 4.41 1rijA20 LEU 6 HB2 0.09 0.14 0.31 -0.04 1.64 2.14 1rijA20 LEU 6 HB3 0.14 0.01 0.03 -0.04 1.64 1.77 1rijA20 LEU 6 HG 0.15 -0.03 0.02 -0.04 1.64 1.75 1rijA20 LEU 6 HD13 0.43 -0.03 0.01 -0.04 0.93 1.31 1rijA20 LEU 6 HD23 0.11 0.05 0.03 -0.04 0.89 1.04 1rijA20 GLY 7 H 0.09 0.39 -0.24 -0.55 8.43 8.13 1rijA20 GLY 7 HA2 0.06 0.04 0.41 -0.51 4.01 4.01 1rijA20 GLY 7 HA3 0.05 0.09 0.30 -0.51 4.01 3.94 1rijA20 GLN 8 H 0.10 0.24 -0.40 -0.55 8.47 7.87 1rijA20 GLN 8 HA 0.06 0.07 0.54 -0.75 4.36 4.27 1rijA20 GLN 8 HB2 0.08 0.05 0.20 -0.04 2.15 2.43 1rijA20 GLN 8 HB3 0.09 0.02 -0.01 -0.04 2.02 2.08 1rijA20 GLN 8 HG2 0.04 -0.01 0.02 -0.04 2.40 2.40 1rijA20 GLN 8 HG3 0.04 0.00 0.05 -0.04 2.39 2.44 1rijA20 GLN 8 HE21 0.03 0.03 -0.05 -0.04 6.97 6.94 1rijA20 GLN 8 HE22 0.03 -0.01 -0.08 -0.04 7.69 7.58 1rijA20 TRP 9 H 0.27 0.66 0.00 -0.55 7.97 8.36 1rijA20 TRP 9 HA 0.00 0.06 0.40 -0.75 4.62 4.32 1rijA20 TRP 9 HB2 0.00 0.05 0.05 -0.04 3.23 3.29 1rijA20 TRP 9 HB3 0.00 0.05 0.20 -0.04 3.23 3.44 1rijA20 TRP 9 HD1 0.00 -0.05 -0.06 -0.04 7.22 7.07 1rijA20 TRP 9 HE1 0.00 0.48 -0.28 -0.04 10.20 10.36 1rijA20 TRP 9 HE3 0.00 0.02 0.02 -0.04 7.59 7.58 1rijA20 TRP 9 HZ2 0.00 0.07 -0.20 -0.04 7.44 7.27 1rijA20 TRP 9 HZ3 0.00 -0.01 -0.01 -0.04 7.13 7.08 1rijA20 TRP 9 HH2 0.00 -0.00 0.01 -0.04 7.19 7.16 1rijA20 LEU 10 H 0.12 0.77 -0.11 -0.55 8.37 8.60 1rijA20 LEU 10 HA -0.35 -0.16 0.53 -0.75 4.35 3.61 1rijA20 LEU 10 HB2 -0.00 0.09 0.11 -0.04 1.64 1.79 1rijA20 LEU 10 HB3 -0.02 0.10 0.09 -0.04 1.64 1.77 1rijA20 LEU 10 HG -0.10 0.02 -0.02 -0.04 1.64 1.50 1rijA20 LEU 10 HD13 -0.15 -0.02 0.02 -0.04 0.93 0.74 1rijA20 LEU 10 HD23 -0.02 -0.00 -0.03 -0.04 0.89 0.79 1rijA20 LYS 11 H -0.01 0.32 -0.38 -0.55 8.42 7.80 1rijA20 LYS 11 HA -0.03 0.00 0.37 -0.75 4.32 3.91 1rijA20 LYS 11 HB2 0.01 0.09 0.21 -0.04 1.87 2.14 1rijA20 LYS 11 HB3 0.01 0.12 0.14 -0.04 1.79 2.01 1rijA20 LYS 11 HG2 -0.01 0.01 -0.09 -0.04 1.46 1.34 1rijA20 LYS 11 HG3 -0.01 -0.04 0.07 -0.04 1.46 1.44 1rijA20 LYS 11 HD2 0.01 0.01 0.04 -0.04 1.69 1.71 1rijA20 LYS 11 HD3 0.00 -0.03 0.00 -0.04 1.68 1.62 1rijA20 LYS 11 HE2 0.00 0.03 0.03 -0.04 2.99 3.01 1rijA20 LYS 11 HE3 0.01 -0.04 0.00 -0.04 2.99 2.92 1rijA20 ASP 12 H -0.04 0.27 -0.27 -0.55 8.40 7.81 1rijA20 ASP 12 HA -0.04 0.05 0.49 -0.75 4.63 4.38 1rijA20 ASP 12 HB2 0.01 -0.02 0.10 -0.04 2.71 2.75 1rijA20 ASP 12 HB3 -0.05 0.07 0.04 -0.04 2.70 2.72 1rijA20 GLY 13 H -0.23 0.07 -0.26 -0.55 8.43 7.47 1rijA20 GLY 13 HA2 -0.19 0.07 0.23 -0.51 4.01 3.61 1rijA20 GLY 13 HA3 -0.16 0.16 0.81 -0.51 4.01 4.31 1rijA20 GLY 14 H -0.57 0.13 0.29 -0.55 8.43 7.73 1rijA20 GLY 14 HA2 -2.51 0.01 0.09 -0.51 4.01 1.10 1rijA20 GLY 14 HA3 -1.07 0.01 0.35 -0.51 4.01 2.79 1rijA20 PRO 15 HA 0.54 0.12 0.35 -0.51 4.44 4.94 1rijA20 PRO 15 HB2 0.01 0.02 0.05 -0.04 2.28 2.32 1rijA20 PRO 15 HB3 0.19 0.02 0.08 -0.04 2.02 2.27 1rijA20 PRO 15 HG2 0.04 0.03 0.09 -0.04 2.03 2.14 1rijA20 PRO 15 HG3 0.44 0.02 0.10 -0.04 2.03 2.54 1rijA20 PRO 15 HD2 -0.37 0.14 0.20 -0.04 3.68 3.60 1rijA20 PRO 15 HD3 -1.01 0.06 0.19 -0.04 3.65 2.85 1rijA20 SER 16 H -0.16 0.19 -0.12 -0.55 8.46 7.82 1rijA20 SER 16 HA -0.01 0.02 0.40 -0.75 4.49 4.14 1rijA20 SER 16 HB2 -0.11 0.18 0.08 -0.04 3.95 4.07 1rijA20 SER 16 HB3 -0.05 -0.02 0.04 -0.04 3.93 3.86 1rijA20 SER 17 H -0.20 0.44 -0.75 -0.55 8.46 7.41 1rijA20 SER 17 HA -0.06 0.09 0.11 -0.75 4.49 3.88 1rijA20 SER 17 HB2 -0.04 -0.12 -0.12 -0.04 3.95 3.63 1rijA20 SER 17 HB3 -0.27 -0.08 -0.37 -0.04 3.93 3.16 1rijA20 GLY 18 H 0.09 0.34 -0.56 -0.55 8.43 7.76 1rijA20 GLY 18 HA2 0.06 0.01 0.26 -0.51 4.01 3.82 1rijA20 GLY 18 HA3 0.06 0.11 0.77 -0.51 4.01 4.44 1rijA20 ARG 19 H 0.19 0.09 -0.16 -0.55 8.46 8.03 1rijA20 ARG 19 HA 0.09 0.12 0.63 -0.75 4.34 4.43 1rijA20 ARG 19 HB2 0.05 0.04 0.04 -0.04 1.90 1.98 1rijA20 ARG 19 HB3 0.10 -0.05 0.00 -0.04 1.80 1.82 1rijA20 ARG 19 HG2 0.33 -0.04 -0.05 -0.04 1.67 1.87 1rijA20 ARG 19 HG3 0.37 0.08 -0.26 -0.04 1.67 1.81 1rijA20 ARG 19 HD2 0.14 -0.02 -0.09 -0.04 3.22 3.20 1rijA20 ARG 19 HD3 0.06 -0.01 -0.06 -0.04 3.22 3.17 1rijA20 PRO 20 HA 0.08 0.10 0.41 -0.51 4.44 4.53 1rijA20 PRO 20 HB2 -0.10 0.06 0.01 -0.04 2.28 2.20 1rijA20 PRO 20 HB3 -0.01 0.01 0.10 -0.04 2.02 2.08 1rijA20 PRO 20 HG2 -0.09 0.01 0.01 -0.04 2.03 1.92 1rijA20 PRO 20 HG3 -0.03 0.01 0.06 -0.04 2.03 2.04 1rijA20 PRO 20 HD2 -0.00 0.04 0.18 -0.04 3.68 3.86 1rijA20 PRO 20 HD3 0.03 0.17 0.20 -0.04 3.65 4.01 1rijA20 PRO 21 HA -2.61 0.10 0.30 -0.51 4.44 1.72 1rijA20 PRO 21 HB2 -0.32 -0.08 -0.01 -0.04 2.28 1.83 1rijA20 PRO 21 HB3 -0.62 0.03 0.03 -0.04 2.02 1.42 1rijA20 PRO 21 HG2 -0.01 0.01 0.07 -0.04 2.03 2.06 1rijA20 PRO 21 HG3 0.25 0.05 0.08 -0.04 2.03 2.36 1rijA20 PRO 21 HD2 -0.08 0.06 0.18 -0.04 3.68 3.80 1rijA20 PRO 21 HD3 0.13 0.19 0.21 -0.04 3.65 4.14 1rijA20 PRO 22 HA -0.27 0.12 0.45 -0.51 4.44 4.22 1rijA20 PRO 22 HB2 -0.15 0.12 0.30 -0.04 2.28 2.50 1rijA20 PRO 22 HB3 -0.24 0.05 0.09 -0.04 2.02 1.88 1rijA20 PRO 22 HG2 -0.18 0.09 0.11 -0.04 2.03 2.01 1rijA20 PRO 22 HG3 -0.16 -0.02 -0.21 -0.04 2.03 1.60 1rijA20 PRO 22 HD2 -1.05 0.04 0.09 -0.04 3.68 2.72 1rijA20 PRO 22 HD3 -1.75 0.20 0.10 -0.04 3.65 2.16 1rijA20 SER 23 H -0.21 0.53 -0.01 -0.55 8.46 8.22 1rijA20 SER 23 HA -0.09 0.13 0.53 -0.75 4.49 4.31 1rijA20 SER 23 HB2 -0.07 -0.01 0.00 -0.04 3.95 3.83 1rijA20 SER 23 HB3 -0.10 0.03 -0.20 -0.04 3.93 3.62