============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 5 rings ring int. center anis. iso. TYR 3 0.840 8.698 1.366 -0.183 -99.200 -91.000 HIS 7 0.900 0.363 2.630 10.087 -99.200 -91.000 TRP 11 1.040 -1.360 2.185 1.870 -99.200 -91.000 TRP6 11 1.020 0.189 1.989 0.111 -99.200 -91.000 HIS 13 0.900 -7.298 -7.425 -0.533 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1facA1 THR 1 HA -0.02 -0.03 0.17 -0.75 4.39 3.76 1facA1 THR 1 HB -0.20 0.05 0.05 -0.04 4.32 4.18 1facA1 THR 1 HG23 -0.14 -0.01 -0.07 -0.04 1.22 0.96 1facA1 ARG 2 H 0.18 0.13 -0.00 -0.55 8.46 8.21 1facA1 ARG 2 HA 0.03 0.20 0.63 -0.75 4.34 4.44 1facA1 ARG 2 HB2 0.02 0.12 -0.07 -0.04 1.90 1.93 1facA1 ARG 2 HB3 0.03 -0.01 0.11 -0.04 1.80 1.89 1facA1 ARG 2 HG2 -0.06 -0.13 0.16 -0.04 1.67 1.60 1facA1 ARG 2 HG3 -0.03 0.04 0.05 -0.04 1.67 1.69 1facA1 ARG 2 HD2 -0.03 -0.02 0.02 -0.04 3.22 3.15 1facA1 ARG 2 HD3 -0.03 0.01 0.00 -0.04 3.22 3.16 1facA1 TYR 3 H 0.18 0.23 -0.08 -0.55 8.29 8.07 1facA1 TYR 3 HA -0.15 0.15 0.75 -0.75 4.56 4.56 1facA1 TYR 3 HB2 -0.05 0.04 0.04 -0.04 3.06 3.04 1facA1 TYR 3 HB3 -0.07 0.05 0.17 -0.04 2.98 3.08 1facA1 TYR 3 HD2 -0.05 -0.13 -0.13 -0.04 7.15 6.80 1facA1 TYR 3 HE2 -0.01 0.01 -0.01 -0.04 6.85 6.80 1facA1 LEU 4 H 0.02 0.08 -0.44 -0.55 8.37 7.48 1facA1 LEU 4 HA -0.02 0.24 0.83 -0.75 4.35 4.64 1facA1 LEU 4 HB2 -0.01 0.02 0.10 -0.04 1.64 1.71 1facA1 LEU 4 HB3 -0.01 0.03 0.13 -0.04 1.64 1.75 1facA1 LEU 4 HG 0.01 -0.18 -0.16 -0.04 1.64 1.27 1facA1 LEU 4 HD13 -0.01 0.02 -0.02 -0.04 0.93 0.88 1facA1 LEU 4 HD23 -0.00 0.03 -0.07 -0.04 0.89 0.80 1facA1 ARG 5 H -0.13 0.15 -0.50 -0.55 8.46 7.43 1facA1 ARG 5 HA -0.13 0.14 0.70 -0.75 4.34 4.30 1facA1 ARG 5 HB2 -0.14 -0.01 0.00 -0.04 1.90 1.72 1facA1 ARG 5 HB3 -0.13 -0.00 -0.05 -0.04 1.80 1.57 1facA1 ARG 5 HG2 -0.05 0.45 -0.64 -0.04 1.67 1.38 1facA1 ARG 5 HG3 -0.05 -0.10 -0.29 -0.04 1.67 1.19 1facA1 ARG 5 HD2 -0.03 -0.01 -0.05 -0.04 3.22 3.10 1facA1 ARG 5 HD3 -0.05 -0.03 -0.04 -0.04 3.22 3.06 1facA1 ILE 6 H -0.29 0.20 0.09 -0.55 8.25 7.70 1facA1 ILE 6 HA -0.54 -0.01 0.48 -0.75 4.18 3.36 1facA1 ILE 6 HB -0.63 0.03 0.12 -0.04 1.89 1.37 1facA1 ILE 6 HG12 -1.59 -0.02 -0.13 -0.04 1.49 -0.29 1facA1 ILE 6 HG13 -0.74 -0.03 -0.72 -0.04 1.21 -0.33 1facA1 ILE 6 HG23 -0.50 0.03 0.08 -0.04 0.93 0.49 1facA1 ILE 6 HD13 -1.73 -0.02 -0.01 -0.04 0.88 -0.92 1facA1 HIS 7 H -0.69 0.10 0.21 -0.55 8.41 7.48 1facA1 HIS 7 HA -0.09 0.17 0.71 -0.75 4.63 4.67 1facA1 HIS 7 HB2 -0.03 -0.08 0.19 -0.04 3.26 3.30 1facA1 HIS 7 HB3 -0.03 -0.03 0.11 -0.04 3.20 3.21 1facA1 HIS 7 HD2 -0.04 0.02 0.01 -0.04 6.97 6.91 1facA1 HIS 7 HE1 -0.02 -0.01 0.02 -0.04 7.75 7.70 1facA1 PRO 8 HA -0.07 0.08 0.33 -0.51 4.44 4.27 1facA1 PRO 8 HB2 0.00 0.02 -0.05 -0.04 2.28 2.21 1facA1 PRO 8 HB3 -0.09 0.09 0.06 -0.04 2.02 2.04 1facA1 PRO 8 HG2 0.02 -0.06 0.10 -0.04 2.03 2.05 1facA1 PRO 8 HG3 -0.01 0.09 0.08 -0.04 2.03 2.15 1facA1 PRO 8 HD2 0.04 0.04 0.25 -0.04 3.68 3.97 1facA1 PRO 8 HD3 -0.07 0.43 0.29 -0.04 3.65 4.26 1facA1 GLN 9 H 0.06 0.15 -0.06 -0.55 8.47 8.08 1facA1 GLN 9 HA 0.07 0.11 0.27 -0.75 4.36 4.06 1facA1 GLN 9 HB2 0.04 0.05 0.10 -0.04 2.15 2.29 1facA1 GLN 9 HB3 0.05 -0.04 0.13 -0.04 2.02 2.12 1facA1 GLN 9 HG2 0.05 0.02 -0.07 -0.04 2.40 2.36 1facA1 GLN 9 HG3 0.03 0.03 -0.01 -0.04 2.39 2.40 1facA1 GLN 9 HE21 0.02 0.01 -0.06 -0.04 6.97 6.90 1facA1 GLN 9 HE22 0.03 0.02 -0.09 -0.04 7.69 7.60 1facA1 SER 10 H 0.12 0.12 -0.06 -0.55 8.46 8.09 1facA1 SER 10 HA 0.10 0.15 0.41 -0.75 4.49 4.39 1facA1 SER 10 HB2 0.07 0.04 0.06 -0.04 3.95 4.08 1facA1 SER 10 HB3 0.06 -0.00 0.05 -0.04 3.93 4.00 1facA1 TRP 11 H 0.30 0.15 -0.42 -0.55 7.97 7.46 1facA1 TRP 11 HA 0.02 0.07 0.31 -0.75 4.62 4.27 1facA1 TRP 11 HB2 0.02 0.16 0.11 -0.04 3.23 3.47 1facA1 TRP 11 HB3 -0.01 0.08 -0.00 -0.04 3.23 3.25 1facA1 TRP 11 HD1 0.01 -0.01 0.02 -0.04 7.22 7.20 1facA1 TRP 11 HE1 -0.02 0.01 0.00 -0.04 10.20 10.15 1facA1 TRP 11 HE3 -0.05 0.03 -0.21 -0.04 7.59 7.32 1facA1 TRP 11 HZ2 -0.05 0.01 -0.01 -0.04 7.44 7.35 1facA1 TRP 11 HZ3 -0.10 0.02 -0.04 -0.04 7.13 6.97 1facA1 TRP 11 HH2 -0.08 0.02 -0.02 -0.04 7.19 7.07 1facA1 VAL 12 H 0.23 0.37 -0.30 -0.55 8.24 7.99 1facA1 VAL 12 HA 0.14 0.04 0.38 -0.75 4.13 3.93 1facA1 VAL 12 HB 0.13 0.15 0.11 -0.04 2.12 2.47 1facA1 VAL 12 HG13 0.00 -0.01 -0.06 -0.04 0.97 0.86 1facA1 VAL 12 HG23 0.15 0.03 0.06 -0.04 0.95 1.15 1facA1 HIS 13 H 0.15 0.34 -0.39 -0.55 8.41 7.97 1facA1 HIS 13 HA -0.02 0.09 0.60 -0.75 4.63 4.55 1facA1 HIS 13 HB2 0.02 0.04 0.08 -0.04 3.26 3.36 1facA1 HIS 13 HB3 -0.01 0.05 0.09 -0.04 3.20 3.29 1facA1 HIS 13 HD2 -0.01 -0.01 0.11 -0.04 6.97 7.01 1facA1 HIS 13 HE1 0.00 0.01 -0.01 -0.04 7.75 7.71 1facA1 GLN 14 H -0.10 0.19 -0.39 -0.55 8.47 7.63 1facA1 GLN 14 HA -0.05 0.20 0.82 -0.75 4.36 4.57 1facA1 GLN 14 HB2 -0.18 -0.00 0.01 -0.04 2.15 1.94 1facA1 GLN 14 HB3 -0.08 0.04 0.03 -0.04 2.02 1.97 1facA1 GLN 14 HG2 -0.22 0.19 0.11 -0.04 2.40 2.44 1facA1 GLN 14 HG3 -0.51 -0.02 0.05 -0.04 2.39 1.87 1facA1 GLN 14 HE21 0.03 -0.05 -0.08 -0.04 6.97 6.83 1facA1 GLN 14 HE22 -0.01 -0.01 -0.11 -0.04 7.69 7.52 1facA1 ILE 15 H -0.26 0.18 0.06 -0.55 8.25 7.68 1facA1 ILE 15 HA -0.21 0.13 0.69 -0.75 4.18 4.03 1facA1 ILE 15 HB -0.20 0.04 0.19 -0.04 1.89 1.87 1facA1 ILE 15 HG12 -0.93 0.03 0.04 -0.04 1.49 0.59 1facA1 ILE 15 HG13 -0.56 0.01 0.03 -0.04 1.21 0.64 1facA1 ILE 15 HG23 -0.12 0.01 -0.08 -0.04 0.93 0.70 1facA1 ILE 15 HD13 -0.87 0.02 -0.03 -0.04 0.88 -0.04 1facA1 ALA 16 H -0.13 0.44 0.07 -0.55 8.40 8.24 1facA1 ALA 16 HA -0.08 0.11 0.25 -0.75 4.34 3.86 1facA1 ALA 16 HB3 -0.16 0.02 0.10 -0.04 1.41 1.32 1facA1 LEU 17 H -0.09 0.08 -0.70 -0.55 8.37 7.11 1facA1 LEU 17 HA -0.05 0.08 0.40 -0.75 4.35 4.03 1facA1 LEU 17 HB2 -0.03 0.08 -0.06 -0.04 1.64 1.59 1facA1 LEU 17 HB3 -0.01 0.00 -0.00 -0.04 1.64 1.59 1facA1 LEU 17 HG -0.03 -0.13 -0.14 -0.04 1.64 1.30 1facA1 LEU 17 HD13 0.10 0.00 0.07 -0.04 0.93 1.07 1facA1 LEU 17 HD23 0.05 -0.01 -0.04 -0.04 0.89 0.85 1facA1 ARG 18 H -0.07 0.27 -0.24 -0.55 8.46 7.86 1facA1 ARG 18 HA -0.04 0.09 0.61 -0.75 4.34 4.24 1facA1 ARG 18 HB2 -0.06 -0.02 0.11 -0.04 1.90 1.89 1facA1 ARG 18 HB3 -0.09 0.12 0.19 -0.04 1.80 1.98 1facA1 ARG 18 HG2 -0.06 0.01 -0.16 -0.04 1.67 1.42 1facA1 ARG 18 HG3 -0.04 -0.03 0.10 -0.04 1.67 1.66 1facA1 ARG 18 HD2 -0.08 0.02 0.02 -0.04 3.22 3.14 1facA1 ARG 18 HD3 -0.06 -0.03 -0.00 -0.04 3.22 3.09 1facA1 MET 19 H -0.06 0.29 -0.37 -0.55 8.47 7.78 1facA1 MET 19 HA -0.03 0.15 0.62 -0.75 4.52 4.50 1facA1 MET 19 HB2 -0.06 0.11 -0.00 -0.04 2.15 2.16 1facA1 MET 19 HB3 -0.03 0.04 0.11 -0.04 2.03 2.11 1facA1 MET 19 HG2 -0.04 -0.05 -0.03 -0.04 2.63 2.47 1facA1 MET 19 HG3 -0.03 0.00 -0.02 -0.04 2.56 2.48 1facA1 MET 19 HE3 -0.05 -0.01 -0.03 -0.04 2.10 1.96 1facA1 GLU 20 H -0.03 0.20 -0.56 -0.55 8.60 7.67 1facA1 GLU 20 HA -0.02 0.00 0.23 -0.75 4.29 3.75 1facA1 GLU 20 HB2 -0.02 0.14 0.04 -0.04 2.09 2.22 1facA1 GLU 20 HB3 -0.01 -0.06 0.10 -0.04 1.99 1.98 1facA1 GLU 20 HG2 -0.02 -0.00 -0.46 -0.04 2.34 1.81 1facA1 GLU 20 HG3 -0.01 -0.04 -0.09 -0.04 2.34 2.16 1facA1 VAL 21 H -0.04 0.29 -0.26 -0.55 8.24 7.69 1facA1 VAL 21 HA -0.04 0.04 0.14 -0.75 4.13 3.51 1facA1 VAL 21 HB -0.03 -0.01 -0.05 -0.04 2.12 1.98 1facA1 VAL 21 HG13 -0.02 -0.02 -0.20 -0.04 0.97 0.69 1facA1 VAL 21 HG23 -0.03 -0.02 0.02 -0.04 0.95 0.89