============================================================================= 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 0.827 0.399 -99.200 -91.000 TRP6 9 1.020 -2.984 -0.389 2.384 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1rijA2 ALA 1 H -0.02 0.00 0.10 -0.55 8.40 7.94 1rijA2 ALA 1 HA -0.01 -0.11 0.25 -0.75 4.34 3.71 1rijA2 ALA 1 HB3 0.00 -0.05 0.02 -0.04 1.41 1.34 1rijA2 LEU 2 H -0.01 0.04 0.15 -0.55 8.37 8.00 1rijA2 LEU 2 HA -0.04 0.42 0.91 -0.75 4.35 4.90 1rijA2 LEU 2 HB2 -0.02 -0.04 0.12 -0.04 1.64 1.66 1rijA2 LEU 2 HB3 -0.01 -0.08 0.13 -0.04 1.64 1.63 1rijA2 LEU 2 HG -0.05 0.33 0.17 -0.04 1.64 2.05 1rijA2 LEU 2 HD13 -0.02 -0.01 0.03 -0.04 0.93 0.88 1rijA2 LEU 2 HD23 -0.02 -0.02 -0.04 -0.04 0.89 0.77 1rijA2 GLN 3 H 0.00 0.05 0.19 -0.55 8.47 8.17 1rijA2 GLN 3 HA 0.03 0.21 0.59 -0.75 4.36 4.44 1rijA2 GLN 3 HB2 0.01 -0.06 0.17 -0.04 2.15 2.23 1rijA2 GLN 3 HB3 0.02 0.07 0.03 -0.04 2.02 2.10 1rijA2 GLN 3 HG2 0.02 0.07 0.04 -0.04 2.40 2.48 1rijA2 GLN 3 HG3 0.01 0.02 0.01 -0.04 2.39 2.39 1rijA2 GLN 3 HE21 0.00 -0.08 0.10 -0.04 6.97 6.94 1rijA2 GLN 3 HE22 0.00 0.06 0.06 -0.04 7.69 7.77 1rijA2 GLU 4 H 0.01 0.03 0.02 -0.55 8.60 8.12 1rijA2 GLU 4 HA 0.03 0.14 0.39 -0.75 4.29 4.08 1rijA2 GLU 4 HB2 0.01 -0.09 0.07 -0.04 2.09 2.04 1rijA2 GLU 4 HB3 0.02 0.10 -0.02 -0.04 1.99 2.04 1rijA2 GLU 4 HG2 0.01 0.07 0.04 -0.04 2.34 2.42 1rijA2 GLU 4 HG3 0.01 -0.08 0.08 -0.04 2.34 2.30 1rijA2 LEU 5 H 0.02 0.00 -0.52 -0.55 8.37 7.32 1rijA2 LEU 5 HA 0.05 0.08 0.37 -0.75 4.35 4.09 1rijA2 LEU 5 HB2 -0.00 0.01 -0.01 -0.04 1.64 1.60 1rijA2 LEU 5 HB3 -0.02 0.14 -0.03 -0.04 1.64 1.69 1rijA2 LEU 5 HG 0.01 -0.05 0.03 -0.04 1.64 1.59 1rijA2 LEU 5 HD13 -0.05 0.02 0.03 -0.04 0.93 0.89 1rijA2 LEU 5 HD23 0.02 0.00 -0.07 -0.04 0.89 0.81 1rijA2 LEU 6 H 0.06 0.22 -0.50 -0.55 8.37 7.60 1rijA2 LEU 6 HA 0.32 0.05 0.42 -0.75 4.35 4.38 1rijA2 LEU 6 HB2 0.09 0.29 0.29 -0.04 1.64 2.27 1rijA2 LEU 6 HB3 0.11 0.04 0.13 -0.04 1.64 1.88 1rijA2 LEU 6 HG 0.15 -0.01 0.03 -0.04 1.64 1.77 1rijA2 LEU 6 HD13 0.32 -0.02 -0.06 -0.04 0.93 1.12 1rijA2 LEU 6 HD23 0.24 0.02 0.05 -0.04 0.89 1.16 1rijA2 GLY 7 H 0.09 0.44 -0.17 -0.55 8.43 8.24 1rijA2 GLY 7 HA2 0.06 0.03 0.40 -0.51 4.01 3.99 1rijA2 GLY 7 HA3 0.05 0.07 0.31 -0.51 4.01 3.93 1rijA2 GLN 8 H 0.10 0.25 -0.53 -0.55 8.47 7.74 1rijA2 GLN 8 HA 0.06 0.07 0.54 -0.75 4.36 4.27 1rijA2 GLN 8 HB2 0.07 0.03 0.14 -0.04 2.15 2.34 1rijA2 GLN 8 HB3 0.10 0.09 0.05 -0.04 2.02 2.22 1rijA2 GLN 8 HG2 0.05 -0.02 -0.00 -0.04 2.40 2.38 1rijA2 GLN 8 HG3 0.05 0.01 0.04 -0.04 2.39 2.45 1rijA2 GLN 8 HE21 0.03 0.02 0.05 -0.04 6.97 7.03 1rijA2 GLN 8 HE22 0.02 -0.02 -0.02 -0.04 7.69 7.64 1rijA2 TRP 9 H 0.27 0.62 0.01 -0.55 7.97 8.33 1rijA2 TRP 9 HA 0.00 0.07 0.40 -0.75 4.62 4.34 1rijA2 TRP 9 HB2 0.00 0.02 0.06 -0.04 3.23 3.27 1rijA2 TRP 9 HB3 0.00 0.04 0.21 -0.04 3.23 3.45 1rijA2 TRP 9 HD1 0.00 -0.06 -0.05 -0.04 7.22 7.07 1rijA2 TRP 9 HE1 0.00 0.44 -0.18 -0.04 10.20 10.42 1rijA2 TRP 9 HE3 0.00 0.01 0.01 -0.04 7.59 7.57 1rijA2 TRP 9 HZ2 0.00 0.04 -0.12 -0.04 7.44 7.33 1rijA2 TRP 9 HZ3 0.00 -0.01 -0.01 -0.04 7.13 7.07 1rijA2 TRP 9 HH2 0.00 -0.01 0.01 -0.04 7.19 7.14 1rijA2 LEU 10 H 0.13 0.88 -0.02 -0.55 8.37 8.81 1rijA2 LEU 10 HA -0.38 -0.07 0.47 -0.75 4.35 3.63 1rijA2 LEU 10 HB2 0.02 0.16 0.09 -0.04 1.64 1.87 1rijA2 LEU 10 HB3 -0.03 0.07 -0.00 -0.04 1.64 1.64 1rijA2 LEU 10 HG -0.13 -0.03 0.04 -0.04 1.64 1.49 1rijA2 LEU 10 HD13 -0.16 -0.01 -0.00 -0.04 0.93 0.71 1rijA2 LEU 10 HD23 -0.02 -0.01 -0.03 -0.04 0.89 0.80 1rijA2 LYS 11 H -0.01 0.30 -0.51 -0.55 8.42 7.65 1rijA2 LYS 11 HA -0.04 -0.00 0.42 -0.75 4.32 3.94 1rijA2 LYS 11 HB2 0.00 0.10 0.21 -0.04 1.87 2.14 1rijA2 LYS 11 HB3 0.01 0.23 0.15 -0.04 1.79 2.13 1rijA2 LYS 11 HG2 -0.01 -0.01 0.01 -0.04 1.46 1.40 1rijA2 LYS 11 HG3 -0.01 -0.06 0.07 -0.04 1.46 1.43 1rijA2 LYS 11 HD2 0.00 -0.05 0.00 -0.04 1.69 1.60 1rijA2 LYS 11 HD3 0.01 -0.02 0.03 -0.04 1.68 1.66 1rijA2 LYS 11 HE2 0.00 0.05 -0.20 -0.04 2.99 2.81 1rijA2 LYS 11 HE3 0.01 -0.06 -0.04 -0.04 2.99 2.87 1rijA2 ASP 12 H -0.07 0.31 -0.50 -0.55 8.40 7.58 1rijA2 ASP 12 HA -0.05 0.12 0.69 -0.75 4.63 4.64 1rijA2 ASP 12 HB2 0.00 0.00 0.08 -0.04 2.71 2.75 1rijA2 ASP 12 HB3 -0.04 0.07 0.15 -0.04 2.70 2.84 1rijA2 GLY 13 H -0.14 0.37 -0.64 -0.55 8.43 7.48 1rijA2 GLY 13 HA2 -0.17 0.01 0.27 -0.51 4.01 3.62 1rijA2 GLY 13 HA3 -0.15 0.04 0.41 -0.51 4.01 3.81 1rijA2 GLY 14 H -0.45 0.14 0.02 -0.55 8.43 7.59 1rijA2 GLY 14 HA2 -1.86 0.01 -0.12 -0.51 4.01 1.52 1rijA2 GLY 14 HA3 -1.08 -0.02 0.30 -0.51 4.01 2.70 1rijA2 PRO 15 HA 0.56 0.16 0.34 -0.51 4.44 4.99 1rijA2 PRO 15 HB2 -0.00 0.03 0.03 -0.04 2.28 2.29 1rijA2 PRO 15 HB3 0.22 0.01 0.06 -0.04 2.02 2.26 1rijA2 PRO 15 HG2 0.01 0.02 0.08 -0.04 2.03 2.09 1rijA2 PRO 15 HG3 0.43 0.01 0.08 -0.04 2.03 2.51 1rijA2 PRO 15 HD2 -0.43 0.15 0.19 -0.04 3.68 3.56 1rijA2 PRO 15 HD3 -1.28 0.04 0.16 -0.04 3.65 2.53 1rijA2 SER 16 H -0.18 0.32 -0.12 -0.55 8.46 7.93 1rijA2 SER 16 HA -0.02 -0.02 0.33 -0.75 4.49 4.02 1rijA2 SER 16 HB2 -0.11 0.17 0.10 -0.04 3.95 4.07 1rijA2 SER 16 HB3 -0.05 -0.06 0.06 -0.04 3.93 3.84 1rijA2 SER 17 H -0.15 0.42 -0.70 -0.55 8.46 7.49 1rijA2 SER 17 HA -0.02 0.02 0.39 -0.75 4.49 4.12 1rijA2 SER 17 HB2 0.05 -0.18 0.08 -0.04 3.95 3.86 1rijA2 SER 17 HB3 -0.13 0.17 0.00 -0.04 3.93 3.93 1rijA2 GLY 18 H 0.12 0.41 -0.32 -0.55 8.43 8.10 1rijA2 GLY 18 HA2 0.06 -0.00 0.28 -0.51 4.01 3.84 1rijA2 GLY 18 HA3 0.06 0.10 0.76 -0.51 4.01 4.42 1rijA2 ARG 19 H 0.21 0.11 -0.04 -0.55 8.46 8.19 1rijA2 ARG 19 HA 0.08 0.16 0.83 -0.75 4.34 4.65 1rijA2 ARG 19 HB2 0.01 0.03 0.06 -0.04 1.90 1.95 1rijA2 ARG 19 HB3 0.07 -0.05 -0.01 -0.04 1.80 1.76 1rijA2 ARG 19 HG2 0.24 -0.04 -0.01 -0.04 1.67 1.82 1rijA2 ARG 19 HG3 0.14 0.14 -0.17 -0.04 1.67 1.73 1rijA2 ARG 19 HD2 0.11 -0.03 -0.07 -0.04 3.22 3.19 1rijA2 ARG 19 HD3 0.01 -0.01 -0.05 -0.04 3.22 3.12 1rijA2 PRO 20 HA 0.08 0.08 0.40 -0.51 4.44 4.49 1rijA2 PRO 20 HB2 -0.14 0.06 0.01 -0.04 2.28 2.17 1rijA2 PRO 20 HB3 -0.04 -0.01 0.13 -0.04 2.02 2.06 1rijA2 PRO 20 HG2 -0.04 -0.00 0.08 -0.04 2.03 2.02 1rijA2 PRO 20 HG3 0.00 0.05 0.08 -0.04 2.03 2.13 1rijA2 PRO 20 HD2 -0.05 0.07 0.15 -0.04 3.68 3.80 1rijA2 PRO 20 HD3 0.02 0.16 0.26 -0.04 3.65 4.05 1rijA2 PRO 21 HA -2.67 0.12 0.34 -0.51 4.44 1.72 1rijA2 PRO 21 HB2 -0.41 0.00 -0.12 -0.04 2.28 1.72 1rijA2 PRO 21 HB3 -0.72 0.03 0.07 -0.04 2.02 1.36 1rijA2 PRO 21 HG2 -0.20 -0.05 0.04 -0.04 2.03 1.77 1rijA2 PRO 21 HG3 -0.06 0.05 0.05 -0.04 2.03 2.02 1rijA2 PRO 21 HD2 -0.12 0.07 0.21 -0.04 3.68 3.80 1rijA2 PRO 21 HD3 0.02 0.15 0.17 -0.04 3.65 3.95 1rijA2 PRO 22 HA -0.25 0.10 0.41 -0.51 4.44 4.19 1rijA2 PRO 22 HB2 -0.11 0.04 0.37 -0.04 2.28 2.53 1rijA2 PRO 22 HB3 -0.14 0.04 0.14 -0.04 2.02 2.03 1rijA2 PRO 22 HG2 -0.06 -0.06 -0.10 -0.04 2.03 1.77 1rijA2 PRO 22 HG3 -0.25 0.09 -0.08 -0.04 2.03 1.74 1rijA2 PRO 22 HD2 -0.33 0.09 0.10 -0.04 3.68 3.51 1rijA2 PRO 22 HD3 -1.21 0.13 0.16 -0.04 3.65 2.69 1rijA2 SER 23 H -0.19 0.54 0.11 -0.55 8.46 8.37 1rijA2 SER 23 HA -0.09 0.06 0.15 -0.75 4.49 3.85 1rijA2 SER 23 HB2 -0.07 0.18 -0.02 -0.04 3.95 4.00 1rijA2 SER 23 HB3 -0.05 -0.03 0.05 -0.04 3.93 3.86