============================================================================= 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 5.934 0.497 -0.946 -99.200 -91.000 HIS 9 0.900 0.528 1.270 -9.093 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2jsiA16 LEU 11 HA 0.01 -0.02 0.20 -0.75 4.35 3.79 2jsiA16 LEU 11 HB2 0.01 -0.04 0.10 -0.04 1.64 1.66 2jsiA16 LEU 11 HB3 0.01 0.00 -0.04 -0.04 1.64 1.57 2jsiA16 LEU 11 HG 0.01 0.00 0.02 -0.04 1.64 1.62 2jsiA16 LEU 11 HD13 0.01 0.00 0.02 -0.04 0.93 0.91 2jsiA16 LEU 11 HD23 0.01 -0.00 0.03 -0.04 0.89 0.88 2jsiA16 SER 12 H 0.02 0.26 0.11 -0.55 8.46 8.30 2jsiA16 SER 12 HA 0.04 0.03 0.29 -0.75 4.49 4.08 2jsiA16 SER 12 HB2 0.02 -0.01 -0.42 -0.04 3.95 3.50 2jsiA16 SER 12 HB3 0.02 -0.04 -0.08 -0.04 3.93 3.80 2jsiA16 GLY 13 H 0.06 0.18 0.04 -0.55 8.43 8.16 2jsiA16 GLY 13 HA2 0.06 0.06 0.40 -0.51 4.01 4.01 2jsiA16 GLY 13 HA3 0.06 0.25 0.87 -0.51 4.01 4.67 2jsiA16 ALA 14 H 0.07 0.36 -0.16 -0.55 8.40 8.12 2jsiA16 ALA 14 HA 0.18 0.06 0.61 -0.75 4.34 4.44 2jsiA16 ALA 14 HB3 0.03 0.05 0.14 -0.04 1.41 1.59 2jsiA16 GLN 15 H 0.18 0.43 -0.50 -0.55 8.47 8.04 2jsiA16 GLN 15 HA 0.01 0.30 0.84 -0.75 4.36 4.76 2jsiA16 GLN 15 HB2 0.09 -0.09 -0.10 -0.04 2.15 2.00 2jsiA16 GLN 15 HB3 0.09 0.05 -0.00 -0.04 2.02 2.12 2jsiA16 GLN 15 HG2 0.02 0.11 -0.25 -0.04 2.40 2.24 2jsiA16 GLN 15 HG3 0.04 -0.03 -0.27 -0.04 2.39 2.08 2jsiA16 GLN 15 HE21 0.05 -0.03 -0.07 -0.04 6.97 6.87 2jsiA16 GLN 15 HE22 0.04 0.02 -0.04 -0.04 7.69 7.66 2jsiA16 TYR 16 H 0.30 0.14 0.12 -0.55 8.29 8.29 2jsiA16 TYR 16 HA 0.10 0.21 0.68 -0.75 4.56 4.80 2jsiA16 TYR 16 HB2 0.03 0.05 0.10 -0.04 3.06 3.19 2jsiA16 TYR 16 HB3 0.03 0.06 0.15 -0.04 2.98 3.17 2jsiA16 TYR 16 HD2 0.02 0.08 0.04 -0.04 7.15 7.25 2jsiA16 TYR 16 HE2 0.01 0.02 -0.03 -0.04 6.85 6.81 2jsiA16 GLN 17 H -0.79 0.11 -0.18 -0.55 8.47 7.07 2jsiA16 GLN 17 HA -0.35 0.06 0.72 -0.75 4.36 4.04 2jsiA16 GLN 17 HB2 -1.16 -0.01 0.08 -0.04 2.15 1.02 2jsiA16 GLN 17 HB3 -0.35 0.10 0.17 -0.04 2.02 1.90 2jsiA16 GLN 17 HG2 -0.21 -0.10 0.09 -0.04 2.40 2.14 2jsiA16 GLN 17 HG3 -0.47 0.01 -0.01 -0.04 2.39 1.88 2jsiA16 GLN 17 HE21 -0.05 0.05 0.02 -0.04 6.97 6.95 2jsiA16 GLN 17 HE22 -0.20 0.00 0.04 -0.04 7.69 7.49 2jsiA16 GLN 18 H -0.06 0.22 -0.90 -0.55 8.47 7.18 2jsiA16 GLN 18 HA -0.12 0.25 0.86 -0.75 4.36 4.60 2jsiA16 GLN 18 HB2 -0.09 -0.03 -0.18 -0.04 2.15 1.80 2jsiA16 GLN 18 HB3 -0.21 0.05 0.01 -0.04 2.02 1.83 2jsiA16 GLN 18 HG2 -0.10 0.02 0.08 -0.04 2.40 2.36 2jsiA16 GLN 18 HG3 -0.09 0.05 -0.09 -0.04 2.39 2.21 2jsiA16 GLN 18 HE21 -0.06 -0.00 0.01 -0.04 6.97 6.88 2jsiA16 GLN 18 HE22 -0.05 -0.00 0.01 -0.04 7.69 7.60 2jsiA16 HIS 19 H 0.04 0.01 0.00 -0.55 8.41 7.92 2jsiA16 HIS 19 HA -0.02 0.30 0.90 -0.75 4.63 5.06 2jsiA16 HIS 19 HB2 0.00 -0.00 0.10 -0.04 3.26 3.32 2jsiA16 HIS 19 HB3 0.00 0.04 0.06 -0.04 3.20 3.26 2jsiA16 HIS 19 HD2 0.01 0.08 0.02 -0.04 6.97 7.04 2jsiA16 HIS 19 HE1 0.00 -0.00 -0.01 -0.04 7.75 7.70 2jsiA16 GLY 20 H 0.01 -0.05 -0.07 -0.55 8.43 7.76 2jsiA16 GLY 20 HA2 -0.00 -0.09 0.25 -0.51 4.01 3.66 2jsiA16 GLY 20 HA3 0.01 0.20 0.34 -0.51 4.01 4.04 2jsiA16 ARG 21 H 0.06 0.04 -0.10 -0.55 8.46 7.92 2jsiA16 ARG 21 HA 0.04 0.26 0.55 -0.75 4.34 4.43 2jsiA16 ARG 21 HB2 0.07 -0.05 0.05 -0.04 1.90 1.93 2jsiA16 ARG 21 HB3 0.05 0.02 0.03 -0.04 1.80 1.86 2jsiA16 ARG 21 HG2 0.01 -0.00 0.04 -0.04 1.67 1.67 2jsiA16 ARG 21 HG3 0.03 0.07 0.04 -0.04 1.67 1.76 2jsiA16 ARG 21 HD2 0.07 -0.10 -0.10 -0.04 3.22 3.05 2jsiA16 ARG 21 HD3 -0.05 -0.01 -0.00 -0.04 3.22 3.12 2jsiA16 ALA 22 H 0.03 -0.21 -0.39 -0.55 8.40 7.29 2jsiA16 ALA 22 HA 0.04 0.26 0.71 -0.75 4.34 4.59 2jsiA16 ALA 22 HB3 0.08 0.00 -0.06 -0.04 1.41 1.39 2jsiA16 LEU 23 H 0.01 -0.04 -0.01 -0.55 8.37 7.80 2jsiA16 LEU 23 HA 0.01 0.11 0.14 -0.75 4.35 3.85 2jsiA16 LEU 23 HB2 -0.02 -0.07 0.05 -0.04 1.64 1.57 2jsiA16 LEU 23 HB3 -0.01 0.09 0.06 -0.04 1.64 1.74 2jsiA16 LEU 23 HG -0.03 -0.10 0.07 -0.04 1.64 1.54 2jsiA16 LEU 23 HD13 -0.08 -0.02 0.05 -0.04 0.93 0.84 2jsiA16 LEU 23 HD23 -0.01 0.02 0.02 -0.04 0.89 0.88