============================================================================= 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 6.903 -1.061 -1.510 -99.200 -91.000 HIS 9 0.900 0.363 1.862 -7.850 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2jsiA20 LEU 11 HA -0.01 -0.08 0.20 -0.75 4.35 3.71 2jsiA20 LEU 11 HB2 -0.02 0.01 0.04 -0.04 1.64 1.62 2jsiA20 LEU 11 HB3 -0.03 -0.02 -0.16 -0.04 1.64 1.39 2jsiA20 LEU 11 HG -0.01 -0.02 0.02 -0.04 1.64 1.58 2jsiA20 LEU 11 HD13 -0.01 0.01 0.01 -0.04 0.93 0.90 2jsiA20 LEU 11 HD23 -0.02 0.00 -0.03 -0.04 0.89 0.80 2jsiA20 SER 12 H 0.00 0.12 0.04 -0.55 8.46 8.07 2jsiA20 SER 12 HA 0.02 0.11 0.45 -0.75 4.49 4.32 2jsiA20 SER 12 HB2 0.04 -0.07 0.10 -0.04 3.95 3.98 2jsiA20 SER 12 HB3 0.02 0.06 0.12 -0.04 3.93 4.08 2jsiA20 GLY 13 H 0.01 0.51 0.26 -0.55 8.43 8.67 2jsiA20 GLY 13 HA2 -0.00 0.08 0.84 -0.51 4.01 4.41 2jsiA20 GLY 13 HA3 -0.09 0.10 0.32 -0.51 4.01 3.83 2jsiA20 ALA 14 H 0.23 -0.00 -0.01 -0.55 8.40 8.08 2jsiA20 ALA 14 HA 0.32 0.19 0.62 -0.75 4.34 4.72 2jsiA20 ALA 14 HB3 0.08 0.04 -0.07 -0.04 1.41 1.43 2jsiA20 GLN 15 H 0.13 0.16 0.09 -0.55 8.47 8.31 2jsiA20 GLN 15 HA 0.02 0.20 0.43 -0.75 4.36 4.25 2jsiA20 GLN 15 HB2 0.09 -0.00 0.10 -0.04 2.15 2.30 2jsiA20 GLN 15 HB3 0.12 0.05 0.05 -0.04 2.02 2.20 2jsiA20 GLN 15 HG2 0.02 0.05 0.04 -0.04 2.40 2.47 2jsiA20 GLN 15 HG3 0.02 0.01 -0.01 -0.04 2.39 2.37 2jsiA20 GLN 15 HE21 0.01 0.02 -0.03 -0.04 6.97 6.94 2jsiA20 GLN 15 HE22 0.02 0.02 -0.01 -0.04 7.69 7.68 2jsiA20 TYR 16 H 0.40 -0.06 -0.56 -0.55 8.29 7.51 2jsiA20 TYR 16 HA 0.12 0.14 0.45 -0.75 4.56 4.51 2jsiA20 TYR 16 HB2 0.03 0.05 0.04 -0.04 3.06 3.14 2jsiA20 TYR 16 HB3 0.03 -0.00 0.06 -0.04 2.98 3.03 2jsiA20 TYR 16 HD2 0.02 -0.15 -0.26 -0.04 7.15 6.73 2jsiA20 TYR 16 HE2 0.01 0.06 -0.09 -0.04 6.85 6.79 2jsiA20 GLN 17 H -0.72 0.36 -0.31 -0.55 8.47 7.25 2jsiA20 GLN 17 HA -0.42 0.10 0.69 -0.75 4.36 3.98 2jsiA20 GLN 17 HB2 -1.40 -0.04 0.05 -0.04 2.15 0.73 2jsiA20 GLN 17 HB3 -0.44 0.11 0.13 -0.04 2.02 1.78 2jsiA20 GLN 17 HG2 -0.20 0.02 0.08 -0.04 2.40 2.26 2jsiA20 GLN 17 HG3 -0.19 0.03 0.18 -0.04 2.39 2.37 2jsiA20 GLN 17 HE21 -0.13 -0.03 0.01 -0.04 6.97 6.78 2jsiA20 GLN 17 HE22 -0.06 -0.01 0.03 -0.04 7.69 7.62 2jsiA20 GLN 18 H -0.07 0.22 -0.81 -0.55 8.47 7.26 2jsiA20 GLN 18 HA -0.12 0.23 0.86 -0.75 4.36 4.59 2jsiA20 GLN 18 HB2 -0.10 -0.00 -0.04 -0.04 2.15 1.97 2jsiA20 GLN 18 HB3 -0.22 0.01 0.07 -0.04 2.02 1.85 2jsiA20 GLN 18 HG2 -0.10 0.11 0.06 -0.04 2.40 2.43 2jsiA20 GLN 18 HG3 -0.08 -0.04 -0.04 -0.04 2.39 2.19 2jsiA20 GLN 18 HE21 -0.07 0.02 0.04 -0.04 6.97 6.92 2jsiA20 GLN 18 HE22 -0.06 -0.01 0.03 -0.04 7.69 7.60 2jsiA20 HIS 19 H 0.04 0.09 0.04 -0.55 8.41 8.04 2jsiA20 HIS 19 HA -0.02 0.28 0.91 -0.75 4.63 5.05 2jsiA20 HIS 19 HB2 0.00 0.03 0.14 -0.04 3.26 3.39 2jsiA20 HIS 19 HB3 0.00 0.01 0.11 -0.04 3.20 3.27 2jsiA20 HIS 19 HD2 0.01 0.13 0.03 -0.04 6.97 7.09 2jsiA20 HIS 19 HE1 0.01 -0.01 -0.01 -0.04 7.75 7.70 2jsiA20 GLY 20 H -0.00 0.01 -0.08 -0.55 8.43 7.81 2jsiA20 GLY 20 HA2 -0.00 0.24 0.19 -0.51 4.01 3.94 2jsiA20 GLY 20 HA3 -0.00 0.09 0.22 -0.51 4.01 3.81 2jsiA20 ARG 21 H 0.07 -0.04 -0.62 -0.55 8.46 7.32 2jsiA20 ARG 21 HA 0.03 0.20 0.49 -0.75 4.34 4.32 2jsiA20 ARG 21 HB2 0.05 -0.09 0.01 -0.04 1.90 1.83 2jsiA20 ARG 21 HB3 0.02 -0.02 0.05 -0.04 1.80 1.81 2jsiA20 ARG 21 HG2 0.02 0.00 0.08 -0.04 1.67 1.74 2jsiA20 ARG 21 HG3 0.06 0.16 0.02 -0.04 1.67 1.87 2jsiA20 ARG 21 HD2 -0.01 0.00 0.03 -0.04 3.22 3.20 2jsiA20 ARG 21 HD3 -0.03 -0.04 0.02 -0.04 3.22 3.12 2jsiA20 ALA 22 H 0.03 -0.02 -0.74 -0.55 8.40 7.13 2jsiA20 ALA 22 HA 0.02 0.14 0.40 -0.75 4.34 4.15 2jsiA20 ALA 22 HB3 0.03 -0.01 -0.12 -0.04 1.41 1.28 2jsiA20 LEU 23 H 0.05 0.09 -0.04 -0.55 8.37 7.93 2jsiA20 LEU 23 HA 0.03 0.16 0.21 -0.75 4.35 4.00 2jsiA20 LEU 23 HB2 0.06 -0.05 0.07 -0.04 1.64 1.68 2jsiA20 LEU 23 HB3 0.02 0.06 0.06 -0.04 1.64 1.73 2jsiA20 LEU 23 HG 0.07 0.01 -0.03 -0.04 1.64 1.65 2jsiA20 LEU 23 HD13 0.21 0.00 -0.03 -0.04 0.93 1.07 2jsiA20 LEU 23 HD23 0.07 0.02 0.00 -0.04 0.89 0.94