============================================================================= 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 -2.553 0.814 0.432 -99.200 -91.000 TRP6 9 1.020 -2.839 -0.403 2.425 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1rijA23 ALA 1 H -0.01 0.00 -0.02 -0.55 8.40 7.82 1rijA23 ALA 1 HA -0.01 -0.07 0.24 -0.75 4.34 3.75 1rijA23 ALA 1 HB3 0.00 -0.02 0.06 -0.04 1.41 1.42 1rijA23 LEU 2 H -0.01 0.19 0.10 -0.55 8.37 8.10 1rijA23 LEU 2 HA -0.04 0.19 0.43 -0.75 4.35 4.18 1rijA23 LEU 2 HB2 -0.02 -0.03 0.11 -0.04 1.64 1.66 1rijA23 LEU 2 HB3 -0.04 0.00 -0.07 -0.04 1.64 1.49 1rijA23 LEU 2 HG -0.03 -0.09 0.02 -0.04 1.64 1.50 1rijA23 LEU 2 HD13 -0.04 0.02 0.02 -0.04 0.93 0.90 1rijA23 LEU 2 HD23 -0.07 0.01 -0.25 -0.04 0.89 0.54 1rijA23 GLN 3 H 0.00 0.10 -0.02 -0.55 8.47 8.01 1rijA23 GLN 3 HA 0.03 0.12 0.41 -0.75 4.36 4.16 1rijA23 GLN 3 HB2 0.01 -0.00 0.12 -0.04 2.15 2.24 1rijA23 GLN 3 HB3 0.02 0.04 -0.02 -0.04 2.02 2.02 1rijA23 GLN 3 HG2 0.02 0.02 0.05 -0.04 2.40 2.44 1rijA23 GLN 3 HG3 0.02 0.05 0.01 -0.04 2.39 2.42 1rijA23 GLN 3 HE21 0.02 0.01 -0.07 -0.04 6.97 6.88 1rijA23 GLN 3 HE22 0.02 0.03 -0.06 -0.04 7.69 7.64 1rijA23 GLU 4 H 0.01 0.03 -0.32 -0.55 8.60 7.78 1rijA23 GLU 4 HA 0.03 0.09 0.40 -0.75 4.29 4.06 1rijA23 GLU 4 HB2 0.01 0.05 0.05 -0.04 2.09 2.16 1rijA23 GLU 4 HB3 0.02 0.07 -0.03 -0.04 1.99 2.01 1rijA23 GLU 4 HG2 0.02 0.03 0.01 -0.04 2.34 2.36 1rijA23 GLU 4 HG3 0.01 -0.09 0.01 -0.04 2.34 2.24 1rijA23 LEU 5 H 0.02 0.35 -0.29 -0.55 8.37 7.90 1rijA23 LEU 5 HA 0.05 0.06 0.41 -0.75 4.35 4.11 1rijA23 LEU 5 HB2 -0.01 0.24 0.20 -0.04 1.64 2.03 1rijA23 LEU 5 HB3 -0.03 0.01 0.02 -0.04 1.64 1.60 1rijA23 LEU 5 HG -0.02 0.02 0.02 -0.04 1.64 1.62 1rijA23 LEU 5 HD13 -0.03 -0.00 0.00 -0.04 0.93 0.85 1rijA23 LEU 5 HD23 0.03 -0.02 0.03 -0.04 0.89 0.90 1rijA23 LEU 6 H 0.06 0.33 -0.45 -0.55 8.37 7.77 1rijA23 LEU 6 HA 0.33 0.05 0.47 -0.75 4.35 4.44 1rijA23 LEU 6 HB2 0.08 0.11 0.22 -0.04 1.64 2.01 1rijA23 LEU 6 HB3 0.13 0.05 0.06 -0.04 1.64 1.84 1rijA23 LEU 6 HG 0.14 -0.01 0.02 -0.04 1.64 1.76 1rijA23 LEU 6 HD13 0.41 -0.01 0.00 -0.04 0.93 1.29 1rijA23 LEU 6 HD23 0.10 -0.00 0.04 -0.04 0.89 0.99 1rijA23 GLY 7 H 0.09 0.40 -0.10 -0.55 8.43 8.28 1rijA23 GLY 7 HA2 0.06 0.04 0.42 -0.51 4.01 4.03 1rijA23 GLY 7 HA3 0.05 0.08 0.33 -0.51 4.01 3.96 1rijA23 GLN 8 H 0.10 0.27 -0.42 -0.55 8.47 7.87 1rijA23 GLN 8 HA 0.06 0.08 0.53 -0.75 4.36 4.27 1rijA23 GLN 8 HB2 0.10 0.12 0.14 -0.04 2.15 2.47 1rijA23 GLN 8 HB3 0.07 -0.00 0.04 -0.04 2.02 2.09 1rijA23 GLN 8 HG2 0.05 0.23 0.05 -0.04 2.40 2.69 1rijA23 GLN 8 HG3 0.04 -0.03 -0.01 -0.04 2.39 2.35 1rijA23 GLN 8 HE21 0.03 0.01 0.00 -0.04 6.97 6.97 1rijA23 GLN 8 HE22 0.02 -0.01 -0.02 -0.04 7.69 7.65 1rijA23 TRP 9 H 0.28 0.53 -0.07 -0.55 7.97 8.16 1rijA23 TRP 9 HA 0.00 0.07 0.40 -0.75 4.62 4.34 1rijA23 TRP 9 HB2 0.00 0.07 0.13 -0.04 3.23 3.39 1rijA23 TRP 9 HB3 0.00 0.01 0.26 -0.04 3.23 3.46 1rijA23 TRP 9 HD1 0.00 -0.05 -0.03 -0.04 7.22 7.10 1rijA23 TRP 9 HE1 0.00 0.42 -0.17 -0.04 10.20 10.42 1rijA23 TRP 9 HE3 0.00 -0.00 0.03 -0.04 7.59 7.57 1rijA23 TRP 9 HZ2 0.00 0.05 -0.09 -0.04 7.44 7.36 1rijA23 TRP 9 HZ3 0.00 -0.03 0.00 -0.04 7.13 7.07 1rijA23 TRP 9 HH2 0.00 -0.00 0.02 -0.04 7.19 7.17 1rijA23 LEU 10 H 0.13 0.81 -0.08 -0.55 8.37 8.68 1rijA23 LEU 10 HA -0.38 -0.07 0.48 -0.75 4.35 3.62 1rijA23 LEU 10 HB2 0.02 0.13 0.11 -0.04 1.64 1.86 1rijA23 LEU 10 HB3 -0.02 0.08 0.05 -0.04 1.64 1.71 1rijA23 LEU 10 HG -0.13 -0.03 0.05 -0.04 1.64 1.49 1rijA23 LEU 10 HD13 -0.13 -0.02 0.01 -0.04 0.93 0.75 1rijA23 LEU 10 HD23 -0.02 -0.00 -0.03 -0.04 0.89 0.79 1rijA23 LYS 11 H -0.01 0.32 -0.46 -0.55 8.42 7.71 1rijA23 LYS 11 HA -0.04 -0.00 0.42 -0.75 4.32 3.94 1rijA23 LYS 11 HB2 0.01 0.16 0.25 -0.04 1.87 2.25 1rijA23 LYS 11 HB3 0.00 0.10 0.06 -0.04 1.79 1.91 1rijA23 LYS 11 HG2 -0.01 -0.02 0.07 -0.04 1.46 1.46 1rijA23 LYS 11 HG3 -0.01 -0.04 0.09 -0.04 1.46 1.46 1rijA23 LYS 11 HD2 0.00 -0.05 0.02 -0.04 1.69 1.63 1rijA23 LYS 11 HD3 0.01 0.01 0.04 -0.04 1.68 1.70 1rijA23 LYS 11 HE2 0.01 -0.03 0.00 -0.04 2.99 2.93 1rijA23 LYS 11 HE3 0.00 0.05 -0.03 -0.04 2.99 2.98 1rijA23 ASP 12 H -0.07 0.31 -0.52 -0.55 8.40 7.56 1rijA23 ASP 12 HA -0.05 0.13 0.72 -0.75 4.63 4.67 1rijA23 ASP 12 HB2 0.00 -0.00 0.07 -0.04 2.71 2.73 1rijA23 ASP 12 HB3 -0.04 0.07 0.16 -0.04 2.70 2.85 1rijA23 GLY 13 H -0.14 0.36 -0.59 -0.55 8.43 7.51 1rijA23 GLY 13 HA2 -0.16 0.01 0.28 -0.51 4.01 3.62 1rijA23 GLY 13 HA3 -0.14 0.04 0.41 -0.51 4.01 3.81 1rijA23 GLY 14 H -0.44 0.15 0.02 -0.55 8.43 7.61 1rijA23 GLY 14 HA2 -1.75 -0.01 -0.12 -0.51 4.01 1.62 1rijA23 GLY 14 HA3 -1.05 -0.02 0.31 -0.51 4.01 2.74 1rijA23 PRO 15 HA 0.58 0.17 0.34 -0.51 4.44 5.02 1rijA23 PRO 15 HB2 0.01 0.03 0.03 -0.04 2.28 2.30 1rijA23 PRO 15 HB3 0.24 0.02 0.06 -0.04 2.02 2.30 1rijA23 PRO 15 HG2 0.01 0.02 0.08 -0.04 2.03 2.10 1rijA23 PRO 15 HG3 0.44 -0.00 0.09 -0.04 2.03 2.51 1rijA23 PRO 15 HD2 -0.42 0.16 0.20 -0.04 3.68 3.58 1rijA23 PRO 15 HD3 -1.24 0.03 0.17 -0.04 3.65 2.56 1rijA23 SER 16 H -0.18 0.30 -0.11 -0.55 8.46 7.92 1rijA23 SER 16 HA -0.02 -0.03 0.32 -0.75 4.49 4.01 1rijA23 SER 16 HB2 -0.08 -0.08 0.13 -0.04 3.95 3.88 1rijA23 SER 16 HB3 -0.10 0.11 0.04 -0.04 3.93 3.94 1rijA23 SER 17 H -0.15 0.39 -0.71 -0.55 8.46 7.44 1rijA23 SER 17 HA -0.02 0.01 0.38 -0.75 4.49 4.11 1rijA23 SER 17 HB2 0.05 -0.18 0.08 -0.04 3.95 3.86 1rijA23 SER 17 HB3 -0.13 0.19 0.02 -0.04 3.93 3.97 1rijA23 GLY 18 H 0.14 0.39 -0.28 -0.55 8.43 8.13 1rijA23 GLY 18 HA2 0.06 0.01 0.28 -0.51 4.01 3.85 1rijA23 GLY 18 HA3 0.07 0.08 0.69 -0.51 4.01 4.33 1rijA23 ARG 19 H 0.21 0.09 -0.02 -0.55 8.46 8.19 1rijA23 ARG 19 HA 0.07 0.14 0.73 -0.75 4.34 4.53 1rijA23 ARG 19 HB2 -0.00 0.05 0.04 -0.04 1.90 1.95 1rijA23 ARG 19 HB3 0.07 -0.05 0.01 -0.04 1.80 1.79 1rijA23 ARG 19 HG2 0.16 -0.04 -0.02 -0.04 1.67 1.73 1rijA23 ARG 19 HG3 0.39 -0.02 0.03 -0.04 1.67 2.03 1rijA23 ARG 19 HD2 -0.04 -0.09 -0.09 -0.04 3.22 2.96 1rijA23 ARG 19 HD3 -0.28 0.37 -0.22 -0.04 3.22 3.05 1rijA23 PRO 20 HA 0.10 0.08 0.39 -0.51 4.44 4.49 1rijA23 PRO 20 HB2 -0.11 0.07 -0.07 -0.04 2.28 2.12 1rijA23 PRO 20 HB3 -0.02 -0.00 0.10 -0.04 2.02 2.05 1rijA23 PRO 20 HG2 -0.03 0.01 0.05 -0.04 2.03 2.01 1rijA23 PRO 20 HG3 0.01 0.05 0.07 -0.04 2.03 2.12 1rijA23 PRO 20 HD2 -0.05 0.07 0.14 -0.04 3.68 3.79 1rijA23 PRO 20 HD3 0.02 0.16 0.26 -0.04 3.65 4.05 1rijA23 PRO 21 HA -2.48 0.06 0.32 -0.51 4.44 1.84 1rijA23 PRO 21 HB2 -0.26 -0.02 0.01 -0.04 2.28 1.96 1rijA23 PRO 21 HB3 -0.37 -0.03 0.05 -0.04 2.02 1.63 1rijA23 PRO 21 HG2 0.01 0.02 0.07 -0.04 2.03 2.09 1rijA23 PRO 21 HG3 0.30 0.04 0.08 -0.04 2.03 2.41 1rijA23 PRO 21 HD2 -0.06 0.09 0.16 -0.04 3.68 3.83 1rijA23 PRO 21 HD3 0.16 0.16 0.19 -0.04 3.65 4.11 1rijA23 PRO 22 HA -0.30 0.13 0.35 -0.51 4.44 4.12 1rijA23 PRO 22 HB2 -0.18 -0.04 0.04 -0.04 2.28 2.06 1rijA23 PRO 22 HB3 -0.18 0.03 0.05 -0.04 2.02 1.88 1rijA23 PRO 22 HG2 -0.16 -0.03 -0.24 -0.04 2.03 1.56 1rijA23 PRO 22 HG3 -0.44 0.13 0.00 -0.04 2.03 1.68 1rijA23 PRO 22 HD2 -0.88 -0.02 0.14 -0.04 3.68 2.88 1rijA23 PRO 22 HD3 -2.44 0.27 0.12 -0.04 3.65 1.55 1rijA23 SER 23 H -0.22 0.09 -0.19 -0.55 8.46 7.59 1rijA23 SER 23 HA -0.08 0.10 0.32 -0.75 4.49 4.07 1rijA23 SER 23 HB2 -0.04 0.03 0.01 -0.04 3.95 3.91 1rijA23 SER 23 HB3 -0.05 -0.10 -0.07 -0.04 3.93 3.67