============================================================================= 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 3.960 2.613 -0.576 -99.200 -91.000 HIS 9 0.900 0.469 1.265 -8.989 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2jsiA1 LEU 11 HA -0.01 -0.06 0.18 -0.75 4.35 3.72 2jsiA1 LEU 11 HB2 -0.01 0.01 0.03 -0.04 1.64 1.63 2jsiA1 LEU 11 HB3 -0.01 -0.04 -0.13 -0.04 1.64 1.43 2jsiA1 LEU 11 HG -0.01 0.01 -0.01 -0.04 1.64 1.58 2jsiA1 LEU 11 HD13 -0.02 -0.01 -0.03 -0.04 0.93 0.83 2jsiA1 LEU 11 HD23 -0.01 0.01 0.02 -0.04 0.89 0.87 2jsiA1 SER 12 H -0.01 0.17 0.02 -0.55 8.46 8.09 2jsiA1 SER 12 HA 0.00 0.18 0.85 -0.75 4.49 4.77 2jsiA1 SER 12 HB2 0.00 0.00 -0.01 -0.04 3.95 3.90 2jsiA1 SER 12 HB3 0.01 -0.07 0.05 -0.04 3.93 3.88 2jsiA1 GLY 13 H 0.01 0.23 -0.02 -0.55 8.43 8.10 2jsiA1 GLY 13 HA2 -0.01 0.21 0.84 -0.51 4.01 4.55 2jsiA1 GLY 13 HA3 -0.01 0.03 0.35 -0.51 4.01 3.87 2jsiA1 ALA 14 H 0.03 0.34 -0.05 -0.55 8.40 8.17 2jsiA1 ALA 14 HA 0.07 0.15 0.94 -0.75 4.34 4.74 2jsiA1 ALA 14 HB3 0.03 0.03 -0.01 -0.04 1.41 1.42 2jsiA1 GLN 15 H 0.07 0.16 0.12 -0.55 8.47 8.28 2jsiA1 GLN 15 HA 0.11 0.05 0.33 -0.75 4.36 4.09 2jsiA1 GLN 15 HB2 0.08 -0.03 -0.32 -0.04 2.15 1.84 2jsiA1 GLN 15 HB3 0.11 0.19 0.29 -0.04 2.02 2.57 2jsiA1 GLN 15 HG2 0.13 0.03 0.07 -0.04 2.40 2.58 2jsiA1 GLN 15 HG3 0.20 -0.05 0.14 -0.04 2.39 2.64 2jsiA1 GLN 15 HE21 0.07 -0.03 0.02 -0.04 6.97 6.98 2jsiA1 GLN 15 HE22 0.05 0.03 -0.01 -0.04 7.69 7.72 2jsiA1 TYR 16 H 0.20 0.06 -0.55 -0.55 8.29 7.44 2jsiA1 TYR 16 HA 0.06 0.25 0.81 -0.75 4.56 4.92 2jsiA1 TYR 16 HB2 0.02 0.10 -0.17 -0.04 3.06 2.97 2jsiA1 TYR 16 HB3 0.02 0.06 -0.14 -0.04 2.98 2.88 2jsiA1 TYR 16 HD2 0.01 0.03 -0.05 -0.04 7.15 7.10 2jsiA1 TYR 16 HE2 -0.00 0.02 -0.00 -0.04 6.85 6.82 2jsiA1 GLN 17 H 0.10 -0.00 -0.04 -0.55 8.47 7.98 2jsiA1 GLN 17 HA -0.02 0.19 0.96 -0.75 4.36 4.74 2jsiA1 GLN 17 HB2 0.09 0.03 -0.00 -0.04 2.15 2.22 2jsiA1 GLN 17 HB3 0.04 0.05 0.15 -0.04 2.02 2.21 2jsiA1 GLN 17 HG2 0.02 0.05 0.11 -0.04 2.40 2.54 2jsiA1 GLN 17 HG3 0.00 -0.05 0.15 -0.04 2.39 2.46 2jsiA1 GLN 17 HE21 0.02 -0.01 0.03 -0.04 6.97 6.96 2jsiA1 GLN 17 HE22 0.09 0.03 -0.01 -0.04 7.69 7.77 2jsiA1 GLN 18 H 0.05 0.12 -0.28 -0.55 8.47 7.81 2jsiA1 GLN 18 HA -0.04 0.31 0.90 -0.75 4.36 4.77 2jsiA1 GLN 18 HB2 -0.01 -0.22 -0.04 -0.04 2.15 1.85 2jsiA1 GLN 18 HB3 -0.15 0.10 0.04 -0.04 2.02 1.97 2jsiA1 GLN 18 HG2 -0.03 0.13 0.08 -0.04 2.40 2.53 2jsiA1 GLN 18 HG3 -0.02 -0.04 -0.01 -0.04 2.39 2.28 2jsiA1 GLN 18 HE21 -0.03 -0.04 0.02 -0.04 6.97 6.87 2jsiA1 GLN 18 HE22 -0.05 0.03 0.02 -0.04 7.69 7.65 2jsiA1 HIS 19 H 0.05 -0.09 -0.11 -0.55 8.41 7.71 2jsiA1 HIS 19 HA -0.03 0.31 0.87 -0.75 4.63 5.03 2jsiA1 HIS 19 HB2 -0.07 -0.05 -0.02 -0.04 3.26 3.08 2jsiA1 HIS 19 HB3 -0.05 0.06 -0.00 -0.04 3.20 3.16 2jsiA1 HIS 19 HD2 0.00 0.18 -0.04 -0.04 6.97 7.06 2jsiA1 HIS 19 HE1 -0.00 0.00 -0.01 -0.04 7.75 7.70 2jsiA1 GLY 20 H -0.01 -0.10 -0.16 -0.55 8.43 7.61 2jsiA1 GLY 20 HA2 -0.03 -0.03 0.20 -0.51 4.01 3.64 2jsiA1 GLY 20 HA3 -0.02 0.15 0.24 -0.51 4.01 3.87 2jsiA1 ARG 21 H -0.08 0.02 -0.17 -0.55 8.46 7.69 2jsiA1 ARG 21 HA -0.03 0.27 0.57 -0.75 4.34 4.41 2jsiA1 ARG 21 HB2 -0.12 -0.08 0.01 -0.04 1.90 1.67 2jsiA1 ARG 21 HB3 -0.10 0.00 0.02 -0.04 1.80 1.69 2jsiA1 ARG 21 HG2 -0.03 0.05 0.08 -0.04 1.67 1.73 2jsiA1 ARG 21 HG3 -0.04 0.03 -0.04 -0.04 1.67 1.58 2jsiA1 ARG 21 HD2 -0.09 -0.03 0.01 -0.04 3.22 3.07 2jsiA1 ARG 21 HD3 -0.05 0.00 0.03 -0.04 3.22 3.17 2jsiA1 ALA 22 H -0.05 -0.06 -0.55 -0.55 8.40 7.19 2jsiA1 ALA 22 HA -0.03 0.13 0.29 -0.75 4.34 3.97 2jsiA1 ALA 22 HB3 -0.04 -0.00 -0.11 -0.04 1.41 1.22 2jsiA1 LEU 23 H -0.07 0.11 -0.03 -0.55 8.37 7.83 2jsiA1 LEU 23 HA -0.02 0.07 0.20 -0.75 4.35 3.84 2jsiA1 LEU 23 HB2 -0.03 -0.10 -0.41 -0.04 1.64 1.07 2jsiA1 LEU 23 HB3 -0.01 0.12 0.08 -0.04 1.64 1.79 2jsiA1 LEU 23 HG -0.03 -0.04 0.07 -0.04 1.64 1.60 2jsiA1 LEU 23 HD13 -0.02 0.00 -0.02 -0.04 0.93 0.86 2jsiA1 LEU 23 HD23 0.00 0.02 0.05 -0.04 0.89 0.93