============================================================================= 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 3.834 2.754 -0.836 -99.200 -91.000 HIS 9 0.900 0.406 1.795 -8.644 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2jsiA6 LEU 11 HA -0.04 -0.05 0.15 -0.75 4.35 3.66 2jsiA6 LEU 11 HB2 -0.06 -0.07 0.06 -0.04 1.64 1.52 2jsiA6 LEU 11 HB3 -0.06 0.01 0.04 -0.04 1.64 1.59 2jsiA6 LEU 11 HG -0.15 -0.00 -0.05 -0.04 1.64 1.40 2jsiA6 LEU 11 HD13 -0.13 0.00 -0.01 -0.04 0.93 0.75 2jsiA6 LEU 11 HD23 -0.23 0.04 -0.28 -0.04 0.89 0.37 2jsiA6 SER 12 H -0.03 0.08 0.06 -0.55 8.46 8.02 2jsiA6 SER 12 HA -0.00 0.02 0.34 -0.75 4.49 4.09 2jsiA6 SER 12 HB2 0.00 -0.04 0.02 -0.04 3.95 3.90 2jsiA6 SER 12 HB3 -0.01 0.04 0.13 -0.04 3.93 4.05 2jsiA6 GLY 13 H 0.02 0.17 0.15 -0.55 8.43 8.23 2jsiA6 GLY 13 HA2 0.10 0.06 0.86 -0.51 4.01 4.52 2jsiA6 GLY 13 HA3 0.09 0.11 0.40 -0.51 4.01 4.10 2jsiA6 ALA 14 H 0.07 0.11 -0.04 -0.55 8.40 7.99 2jsiA6 ALA 14 HA 0.04 0.30 0.96 -0.75 4.34 4.89 2jsiA6 ALA 14 HB3 0.03 0.03 -0.01 -0.04 1.41 1.42 2jsiA6 GLN 15 H 0.09 0.09 0.15 -0.55 8.47 8.26 2jsiA6 GLN 15 HA 0.07 0.28 0.79 -0.75 4.36 4.75 2jsiA6 GLN 15 HB2 0.07 -0.01 0.08 -0.04 2.15 2.25 2jsiA6 GLN 15 HB3 0.13 0.05 -0.00 -0.04 2.02 2.16 2jsiA6 GLN 15 HG2 0.09 0.01 0.10 -0.04 2.40 2.56 2jsiA6 GLN 15 HG3 0.05 0.03 0.00 -0.04 2.39 2.44 2jsiA6 GLN 15 HE21 0.28 -0.02 0.00 -0.04 6.97 7.19 2jsiA6 GLN 15 HE22 0.13 0.02 -0.01 -0.04 7.69 7.80 2jsiA6 TYR 16 H 0.21 0.01 -0.13 -0.55 8.29 7.83 2jsiA6 TYR 16 HA 0.07 0.16 0.56 -0.75 4.56 4.60 2jsiA6 TYR 16 HB2 0.02 0.04 0.12 -0.04 3.06 3.21 2jsiA6 TYR 16 HB3 0.02 0.03 -0.04 -0.04 2.98 2.95 2jsiA6 TYR 16 HD2 0.01 0.01 -0.00 -0.04 7.15 7.13 2jsiA6 TYR 16 HE2 -0.01 0.02 -0.00 -0.04 6.85 6.82 2jsiA6 GLN 17 H 0.09 0.15 -0.65 -0.55 8.47 7.52 2jsiA6 GLN 17 HA -0.06 0.22 0.90 -0.75 4.36 4.67 2jsiA6 GLN 17 HB2 0.05 -0.01 -0.11 -0.04 2.15 2.04 2jsiA6 GLN 17 HB3 0.01 0.08 0.10 -0.04 2.02 2.17 2jsiA6 GLN 17 HG2 -0.03 0.00 0.04 -0.04 2.40 2.37 2jsiA6 GLN 17 HG3 0.01 0.02 0.02 -0.04 2.39 2.40 2jsiA6 GLN 17 HE21 -0.03 -0.14 0.04 -0.04 6.97 6.79 2jsiA6 GLN 17 HE22 -0.02 0.01 0.02 -0.04 7.69 7.66 2jsiA6 GLN 18 H 0.04 0.18 -0.42 -0.55 8.47 7.72 2jsiA6 GLN 18 HA -0.05 0.26 0.87 -0.75 4.36 4.68 2jsiA6 GLN 18 HB2 -0.01 -0.05 -0.02 -0.04 2.15 2.02 2jsiA6 GLN 18 HB3 -0.16 0.02 0.07 -0.04 2.02 1.91 2jsiA6 GLN 18 HG2 -0.07 -0.01 0.09 -0.04 2.40 2.37 2jsiA6 GLN 18 HG3 -0.03 0.11 0.05 -0.04 2.39 2.47 2jsiA6 GLN 18 HE21 -0.01 0.02 0.00 -0.04 6.97 6.94 2jsiA6 GLN 18 HE22 -0.00 -0.03 -0.00 -0.04 7.69 7.61 2jsiA6 HIS 19 H 0.04 -0.02 -0.06 -0.55 8.41 7.82 2jsiA6 HIS 19 HA -0.02 0.29 0.89 -0.75 4.63 5.04 2jsiA6 HIS 19 HB2 -0.06 -0.02 0.05 -0.04 3.26 3.19 2jsiA6 HIS 19 HB3 -0.04 0.02 0.06 -0.04 3.20 3.20 2jsiA6 HIS 19 HD2 0.03 0.26 0.02 -0.04 6.97 7.23 2jsiA6 HIS 19 HE1 0.01 -0.01 -0.01 -0.04 7.75 7.70 2jsiA6 GLY 20 H -0.02 -0.01 -0.13 -0.55 8.43 7.72 2jsiA6 GLY 20 HA2 -0.05 0.28 0.20 -0.51 4.01 3.92 2jsiA6 GLY 20 HA3 -0.02 0.08 0.22 -0.51 4.01 3.77 2jsiA6 ARG 21 H -0.05 -0.00 -0.43 -0.55 8.46 7.42 2jsiA6 ARG 21 HA -0.01 0.22 0.51 -0.75 4.34 4.30 2jsiA6 ARG 21 HB2 -0.02 -0.03 -0.01 -0.04 1.90 1.80 2jsiA6 ARG 21 HB3 -0.07 -0.04 -0.04 -0.04 1.80 1.61 2jsiA6 ARG 21 HG2 -0.01 0.03 0.17 -0.04 1.67 1.82 2jsiA6 ARG 21 HG3 -0.01 0.02 0.05 -0.04 1.67 1.69 2jsiA6 ARG 21 HD2 -0.03 -0.02 0.01 -0.04 3.22 3.14 2jsiA6 ARG 21 HD3 -0.02 -0.01 0.02 -0.04 3.22 3.17 2jsiA6 ALA 22 H -0.07 0.00 -0.60 -0.55 8.40 7.18 2jsiA6 ALA 22 HA -0.03 0.11 0.32 -0.75 4.34 3.99 2jsiA6 ALA 22 HB3 -0.04 0.05 -0.02 -0.04 1.41 1.36 2jsiA6 LEU 23 H -0.14 0.12 -0.02 -0.55 8.37 7.78 2jsiA6 LEU 23 HA -0.04 0.27 0.56 -0.75 4.35 4.39 2jsiA6 LEU 23 HB2 -0.04 0.05 -0.01 -0.04 1.64 1.60 2jsiA6 LEU 23 HB3 -0.16 0.00 0.08 -0.04 1.64 1.53 2jsiA6 LEU 23 HG -0.03 0.00 0.05 -0.04 1.64 1.62 2jsiA6 LEU 23 HD13 0.01 0.01 0.01 -0.04 0.93 0.92 2jsiA6 LEU 23 HD23 0.01 0.01 -0.02 -0.04 0.89 0.84