============================================================================= 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 6.435 0.050 -1.013 -99.200 -91.000 HIS 9 0.900 0.415 1.616 -8.668 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2jsiA19 LEU 11 HA 0.02 -0.05 0.13 -0.75 4.35 3.69 2jsiA19 LEU 11 HB2 0.01 0.01 0.06 -0.04 1.64 1.68 2jsiA19 LEU 11 HB3 0.02 -0.02 0.16 -0.04 1.64 1.76 2jsiA19 LEU 11 HG 0.02 0.00 0.01 -0.04 1.64 1.63 2jsiA19 LEU 11 HD13 0.01 0.00 0.01 -0.04 0.93 0.92 2jsiA19 LEU 11 HD23 0.03 -0.01 -0.05 -0.04 0.89 0.82 2jsiA19 SER 12 H 0.02 0.19 -0.01 -0.55 8.46 8.12 2jsiA19 SER 12 HA 0.02 0.18 0.99 -0.75 4.49 4.93 2jsiA19 SER 12 HB2 0.02 -0.00 0.20 -0.04 3.95 4.12 2jsiA19 SER 12 HB3 0.02 -0.03 0.07 -0.04 3.93 3.94 2jsiA19 GLY 13 H 0.04 0.23 -0.19 -0.55 8.43 7.97 2jsiA19 GLY 13 HA2 0.06 0.04 0.45 -0.51 4.01 4.04 2jsiA19 GLY 13 HA3 0.06 0.10 0.37 -0.51 4.01 4.03 2jsiA19 ALA 14 H 0.06 0.21 0.01 -0.55 8.40 8.14 2jsiA19 ALA 14 HA 0.23 0.15 0.76 -0.75 4.34 4.72 2jsiA19 ALA 14 HB3 0.01 0.05 0.08 -0.04 1.41 1.51 2jsiA19 GLN 15 H 0.14 0.20 -0.00 -0.55 8.47 8.26 2jsiA19 GLN 15 HA 0.01 0.25 0.67 -0.75 4.36 4.55 2jsiA19 GLN 15 HB2 0.08 0.08 0.11 -0.04 2.15 2.38 2jsiA19 GLN 15 HB3 0.06 0.01 0.04 -0.04 2.02 2.09 2jsiA19 GLN 15 HG2 0.13 -0.10 -0.04 -0.04 2.40 2.35 2jsiA19 GLN 15 HG3 0.11 0.05 -0.19 -0.04 2.39 2.32 2jsiA19 GLN 15 HE21 0.07 -0.16 0.01 -0.04 6.97 6.84 2jsiA19 GLN 15 HE22 0.04 0.08 0.00 -0.04 7.69 7.78 2jsiA19 TYR 16 H 0.26 0.05 -0.21 -0.55 8.29 7.83 2jsiA19 TYR 16 HA 0.09 0.21 0.63 -0.75 4.56 4.73 2jsiA19 TYR 16 HB2 0.02 0.06 0.05 -0.04 3.06 3.14 2jsiA19 TYR 16 HB3 0.02 0.02 0.04 -0.04 2.98 3.02 2jsiA19 TYR 16 HD2 0.02 -0.06 -0.12 -0.04 7.15 6.94 2jsiA19 TYR 16 HE2 0.01 0.06 0.02 -0.04 6.85 6.90 2jsiA19 GLN 17 H -0.82 0.14 -0.28 -0.55 8.47 6.96 2jsiA19 GLN 17 HA -0.32 0.07 0.71 -0.75 4.36 4.06 2jsiA19 GLN 17 HB2 -1.35 -0.03 0.08 -0.04 2.15 0.81 2jsiA19 GLN 17 HB3 -0.39 0.12 0.16 -0.04 2.02 1.87 2jsiA19 GLN 17 HG2 -0.22 -0.08 0.05 -0.04 2.40 2.11 2jsiA19 GLN 17 HG3 -0.20 0.06 0.06 -0.04 2.39 2.27 2jsiA19 GLN 17 HE21 -0.04 -0.18 0.05 -0.04 6.97 6.76 2jsiA19 GLN 17 HE22 -0.04 0.12 0.02 -0.04 7.69 7.75 2jsiA19 GLN 18 H -0.06 0.16 -0.90 -0.55 8.47 7.13 2jsiA19 GLN 18 HA -0.11 0.26 0.88 -0.75 4.36 4.63 2jsiA19 GLN 18 HB2 -0.09 -0.04 -0.09 -0.04 2.15 1.89 2jsiA19 GLN 18 HB3 -0.19 0.04 0.04 -0.04 2.02 1.87 2jsiA19 GLN 18 HG2 -0.09 -0.01 0.04 -0.04 2.40 2.29 2jsiA19 GLN 18 HG3 -0.10 0.04 0.10 -0.04 2.39 2.39 2jsiA19 GLN 18 HE21 -0.08 0.02 0.01 -0.04 6.97 6.88 2jsiA19 GLN 18 HE22 -0.08 -0.03 -0.01 -0.04 7.69 7.53 2jsiA19 HIS 19 H 0.05 0.03 -0.03 -0.55 8.41 7.92 2jsiA19 HIS 19 HA -0.01 0.30 0.90 -0.75 4.63 5.06 2jsiA19 HIS 19 HB2 0.01 0.01 0.10 -0.04 3.26 3.34 2jsiA19 HIS 19 HB3 0.01 0.02 0.07 -0.04 3.20 3.25 2jsiA19 HIS 19 HD2 0.01 0.19 0.03 -0.04 6.97 7.16 2jsiA19 HIS 19 HE1 0.00 -0.01 -0.00 -0.04 7.75 7.70 2jsiA19 GLY 20 H 0.02 -0.03 -0.09 -0.55 8.43 7.77 2jsiA19 GLY 20 HA2 0.01 -0.11 0.21 -0.51 4.01 3.62 2jsiA19 GLY 20 HA3 0.01 0.17 0.24 -0.51 4.01 3.92 2jsiA19 ARG 21 H 0.08 0.02 -0.32 -0.55 8.46 7.69 2jsiA19 ARG 21 HA 0.04 0.26 0.57 -0.75 4.34 4.46 2jsiA19 ARG 21 HB2 0.06 -0.08 0.02 -0.04 1.90 1.86 2jsiA19 ARG 21 HB3 0.03 0.00 0.10 -0.04 1.80 1.90 2jsiA19 ARG 21 HG2 0.04 0.09 0.03 -0.04 1.67 1.78 2jsiA19 ARG 21 HG3 0.04 0.00 -0.02 -0.04 1.67 1.66 2jsiA19 ARG 21 HD2 0.00 -0.02 0.05 -0.04 3.22 3.21 2jsiA19 ARG 21 HD3 0.01 0.02 0.04 -0.04 3.22 3.24 2jsiA19 ALA 22 H 0.04 -0.10 -0.76 -0.55 8.40 7.03 2jsiA19 ALA 22 HA 0.03 0.15 0.36 -0.75 4.34 4.12 2jsiA19 ALA 22 HB3 0.04 0.04 -0.03 -0.04 1.41 1.42 2jsiA19 LEU 23 H 0.06 0.09 -0.04 -0.55 8.37 7.94 2jsiA19 LEU 23 HA 0.03 0.21 0.32 -0.75 4.35 4.15 2jsiA19 LEU 23 HB2 0.07 -0.05 0.08 -0.04 1.64 1.69 2jsiA19 LEU 23 HB3 0.04 0.07 0.07 -0.04 1.64 1.78 2jsiA19 LEU 23 HG 0.08 -0.04 -0.05 -0.04 1.64 1.59 2jsiA19 LEU 23 HD13 0.21 0.00 -0.02 -0.04 0.93 1.09 2jsiA19 LEU 23 HD23 0.05 0.02 -0.02 -0.04 0.89 0.91