============================================================================= 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. TYR 6 0.840 3.385 2.896 -0.931 -99.200 -91.000 HIS 9 0.900 0.369 1.263 -8.825 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2jsiA9 LEU 11 HA -0.01 -0.02 0.21 -0.75 4.35 3.78 2jsiA9 LEU 11 HB2 -0.00 0.03 -0.04 -0.04 1.64 1.58 2jsiA9 LEU 11 HB3 -0.00 0.00 0.04 -0.04 1.64 1.64 2jsiA9 LEU 11 HG -0.01 -0.10 0.05 -0.04 1.64 1.54 2jsiA9 LEU 11 HD13 0.00 0.04 0.02 -0.04 0.93 0.95 2jsiA9 LEU 11 HD23 -0.00 0.01 0.01 -0.04 0.89 0.86 2jsiA9 SER 12 H -0.01 0.18 -0.05 -0.55 8.46 8.03 2jsiA9 SER 12 HA -0.00 -0.00 0.41 -0.75 4.49 4.14 2jsiA9 SER 12 HB2 0.01 -0.09 -0.01 -0.04 3.95 3.82 2jsiA9 SER 12 HB3 0.00 0.27 0.03 -0.04 3.93 4.19 2jsiA9 GLY 13 H -0.00 0.16 0.08 -0.55 8.43 8.12 2jsiA9 GLY 13 HA2 0.01 0.12 0.38 -0.51 4.01 4.01 2jsiA9 GLY 13 HA3 0.05 -0.04 0.37 -0.51 4.01 3.88 2jsiA9 ALA 14 H 0.07 0.13 -0.04 -0.55 8.40 8.02 2jsiA9 ALA 14 HA 0.05 0.07 0.34 -0.75 4.34 4.04 2jsiA9 ALA 14 HB3 0.03 0.08 0.00 -0.04 1.41 1.48 2jsiA9 GLN 15 H 0.08 0.75 -0.30 -0.55 8.47 8.46 2jsiA9 GLN 15 HA 0.07 0.17 0.54 -0.75 4.36 4.39 2jsiA9 GLN 15 HB2 0.08 0.11 0.10 -0.04 2.15 2.40 2jsiA9 GLN 15 HB3 0.13 0.00 0.04 -0.04 2.02 2.15 2jsiA9 GLN 15 HG2 0.07 0.01 0.04 -0.04 2.40 2.49 2jsiA9 GLN 15 HG3 0.05 0.00 -0.00 -0.04 2.39 2.39 2jsiA9 GLN 15 HE21 0.05 -0.01 0.02 -0.04 6.97 6.98 2jsiA9 GLN 15 HE22 0.03 0.01 0.02 -0.04 7.69 7.72 2jsiA9 TYR 16 H 0.20 -0.03 -0.57 -0.55 8.29 7.34 2jsiA9 TYR 16 HA 0.08 0.25 0.69 -0.75 4.56 4.82 2jsiA9 TYR 16 HB2 0.02 0.03 0.00 -0.04 3.06 3.07 2jsiA9 TYR 16 HB3 0.02 -0.06 -0.04 -0.04 2.98 2.86 2jsiA9 TYR 16 HD2 0.01 0.00 -0.05 -0.04 7.15 7.07 2jsiA9 TYR 16 HE2 -0.00 0.03 -0.01 -0.04 6.85 6.83 2jsiA9 GLN 17 H 0.11 0.26 -0.43 -0.55 8.47 7.86 2jsiA9 GLN 17 HA 0.01 0.15 0.94 -0.75 4.36 4.70 2jsiA9 GLN 17 HB2 0.07 -0.04 0.07 -0.04 2.15 2.21 2jsiA9 GLN 17 HB3 0.03 0.09 0.22 -0.04 2.02 2.32 2jsiA9 GLN 17 HG2 0.07 0.01 0.02 -0.04 2.40 2.46 2jsiA9 GLN 17 HG3 0.14 -0.08 -0.12 -0.04 2.39 2.29 2jsiA9 GLN 17 HE21 0.08 -0.02 -0.00 -0.04 6.97 6.98 2jsiA9 GLN 17 HE22 0.04 0.06 0.02 -0.04 7.69 7.76 2jsiA9 GLN 18 H 0.03 0.13 -0.44 -0.55 8.47 7.65 2jsiA9 GLN 18 HA -0.05 0.27 0.91 -0.75 4.36 4.73 2jsiA9 GLN 18 HB2 -0.02 0.03 0.00 -0.04 2.15 2.12 2jsiA9 GLN 18 HB3 -0.18 0.04 0.03 -0.04 2.02 1.87 2jsiA9 GLN 18 HG2 -0.07 -0.01 0.05 -0.04 2.40 2.33 2jsiA9 GLN 18 HG3 -0.06 0.03 0.12 -0.04 2.39 2.45 2jsiA9 GLN 18 HE21 -0.02 -0.02 -0.02 -0.04 6.97 6.87 2jsiA9 GLN 18 HE22 -0.00 -0.03 -0.05 -0.04 7.69 7.57 2jsiA9 HIS 19 H 0.02 -0.07 -0.12 -0.55 8.41 7.69 2jsiA9 HIS 19 HA -0.04 0.31 0.88 -0.75 4.63 5.02 2jsiA9 HIS 19 HB2 -0.13 -0.05 0.01 -0.04 3.26 3.05 2jsiA9 HIS 19 HB3 -0.08 0.04 0.02 -0.04 3.20 3.14 2jsiA9 HIS 19 HD2 -0.03 0.25 0.01 -0.04 6.97 7.16 2jsiA9 HIS 19 HE1 -0.01 -0.01 -0.01 -0.04 7.75 7.68 2jsiA9 GLY 20 H -0.02 -0.07 -0.16 -0.55 8.43 7.64 2jsiA9 GLY 20 HA2 -0.03 -0.03 0.20 -0.51 4.01 3.64 2jsiA9 GLY 20 HA3 -0.02 0.16 0.25 -0.51 4.01 3.89 2jsiA9 ARG 21 H -0.09 0.03 -0.21 -0.55 8.46 7.64 2jsiA9 ARG 21 HA -0.04 0.27 0.58 -0.75 4.34 4.40 2jsiA9 ARG 21 HB2 -0.19 -0.07 0.02 -0.04 1.90 1.62 2jsiA9 ARG 21 HB3 -0.12 0.01 0.12 -0.04 1.80 1.76 2jsiA9 ARG 21 HG2 -0.05 0.02 0.05 -0.04 1.67 1.65 2jsiA9 ARG 21 HG3 -0.04 0.11 -0.09 -0.04 1.67 1.61 2jsiA9 ARG 21 HD2 -0.15 0.00 -0.02 -0.04 3.22 3.01 2jsiA9 ARG 21 HD3 -0.18 -0.04 0.01 -0.04 3.22 2.98 2jsiA9 ALA 22 H -0.04 -0.02 -0.77 -0.55 8.40 7.02 2jsiA9 ALA 22 HA -0.01 0.13 0.32 -0.75 4.34 4.03 2jsiA9 ALA 22 HB3 -0.01 0.03 0.01 -0.04 1.41 1.41 2jsiA9 LEU 23 H -0.01 0.11 -0.03 -0.55 8.37 7.90 2jsiA9 LEU 23 HA 0.02 0.05 0.19 -0.75 4.35 3.85 2jsiA9 LEU 23 HB2 -0.01 0.05 -0.33 -0.04 1.64 1.31 2jsiA9 LEU 23 HB3 0.00 0.09 0.06 -0.04 1.64 1.75 2jsiA9 LEU 23 HG -0.01 -0.10 0.04 -0.04 1.64 1.53 2jsiA9 LEU 23 HD13 -0.01 -0.01 -0.04 -0.04 0.93 0.83 2jsiA9 LEU 23 HD23 0.02 0.03 0.06 -0.04 0.89 0.95