============================================================================= 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 3.194 2.711 -1.018 -99.200 -91.000 HIS 9 0.900 0.571 1.371 -9.206 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2jsiA13 LEU 11 HA -0.00 -0.02 0.18 -0.75 4.35 3.75 2jsiA13 LEU 11 HB2 -0.00 -0.01 0.08 -0.04 1.64 1.66 2jsiA13 LEU 11 HB3 -0.01 -0.02 0.17 -0.04 1.64 1.74 2jsiA13 LEU 11 HG -0.01 0.00 0.02 -0.04 1.64 1.60 2jsiA13 LEU 11 HD13 -0.00 -0.00 0.03 -0.04 0.93 0.92 2jsiA13 LEU 11 HD23 -0.01 -0.00 0.02 -0.04 0.89 0.85 2jsiA13 SER 12 H 0.00 0.18 0.15 -0.55 8.46 8.25 2jsiA13 SER 12 HA -0.01 0.24 0.97 -0.75 4.49 4.93 2jsiA13 SER 12 HB2 0.01 0.05 -0.04 -0.04 3.95 3.93 2jsiA13 SER 12 HB3 0.01 -0.05 -0.11 -0.04 3.93 3.74 2jsiA13 GLY 13 H -0.01 0.17 0.08 -0.55 8.43 8.13 2jsiA13 GLY 13 HA2 -0.02 0.11 0.51 -0.51 4.01 4.10 2jsiA13 GLY 13 HA3 -0.01 0.03 0.40 -0.51 4.01 3.92 2jsiA13 ALA 14 H 0.04 0.74 0.08 -0.55 8.40 8.72 2jsiA13 ALA 14 HA 0.06 0.02 0.59 -0.75 4.34 4.26 2jsiA13 ALA 14 HB3 0.03 0.05 -0.10 -0.04 1.41 1.35 2jsiA13 GLN 15 H 0.07 0.17 0.13 -0.55 8.47 8.28 2jsiA13 GLN 15 HA 0.08 0.05 0.35 -0.75 4.36 4.08 2jsiA13 GLN 15 HB2 0.07 -0.02 -0.31 -0.04 2.15 1.85 2jsiA13 GLN 15 HB3 0.11 0.20 0.31 -0.04 2.02 2.59 2jsiA13 GLN 15 HG2 0.17 -0.01 0.15 -0.04 2.40 2.66 2jsiA13 GLN 15 HG3 0.08 -0.02 0.08 -0.04 2.39 2.49 2jsiA13 GLN 15 HE21 0.08 -0.01 0.03 -0.04 6.97 7.03 2jsiA13 GLN 15 HE22 0.05 0.01 0.01 -0.04 7.69 7.73 2jsiA13 TYR 16 H 0.20 0.02 -0.54 -0.55 8.29 7.41 2jsiA13 TYR 16 HA 0.07 0.26 0.80 -0.75 4.56 4.95 2jsiA13 TYR 16 HB2 0.02 0.14 -0.07 -0.04 3.06 3.11 2jsiA13 TYR 16 HB3 0.02 -0.02 -0.11 -0.04 2.98 2.84 2jsiA13 TYR 16 HD2 0.01 0.01 -0.07 -0.04 7.15 7.06 2jsiA13 TYR 16 HE2 -0.00 0.01 -0.01 -0.04 6.85 6.81 2jsiA13 GLN 17 H 0.12 0.00 -0.07 -0.55 8.47 7.98 2jsiA13 GLN 17 HA 0.05 0.21 0.96 -0.75 4.36 4.82 2jsiA13 GLN 17 HB2 0.10 -0.00 -0.03 -0.04 2.15 2.18 2jsiA13 GLN 17 HB3 0.05 0.06 0.09 -0.04 2.02 2.18 2jsiA13 GLN 17 HG2 0.04 0.04 0.11 -0.04 2.40 2.55 2jsiA13 GLN 17 HG3 0.06 -0.04 0.13 -0.04 2.39 2.50 2jsiA13 GLN 17 HE21 0.05 -0.05 0.03 -0.04 6.97 6.95 2jsiA13 GLN 17 HE22 0.05 0.04 0.00 -0.04 7.69 7.74 2jsiA13 GLN 18 H 0.05 0.15 -0.37 -0.55 8.47 7.74 2jsiA13 GLN 18 HA -0.05 0.30 0.92 -0.75 4.36 4.79 2jsiA13 GLN 18 HB2 -0.02 -0.19 -0.03 -0.04 2.15 1.88 2jsiA13 GLN 18 HB3 -0.18 0.11 0.04 -0.04 2.02 1.95 2jsiA13 GLN 18 HG2 -0.05 0.08 0.10 -0.04 2.40 2.49 2jsiA13 GLN 18 HG3 -0.02 -0.05 -0.04 -0.04 2.39 2.24 2jsiA13 GLN 18 HE21 -0.03 0.02 0.02 -0.04 6.97 6.94 2jsiA13 GLN 18 HE22 -0.04 0.02 0.02 -0.04 7.69 7.65 2jsiA13 HIS 19 H 0.04 -0.06 -0.18 -0.55 8.41 7.66 2jsiA13 HIS 19 HA -0.04 0.30 0.86 -0.75 4.63 5.00 2jsiA13 HIS 19 HB2 -0.13 -0.04 -0.01 -0.04 3.26 3.05 2jsiA13 HIS 19 HB3 -0.08 0.05 0.01 -0.04 3.20 3.14 2jsiA13 HIS 19 HD2 -0.04 0.21 -0.01 -0.04 6.97 7.07 2jsiA13 HIS 19 HE1 -0.02 -0.00 -0.00 -0.04 7.75 7.68 2jsiA13 GLY 20 H -0.00 -0.10 -0.20 -0.55 8.43 7.59 2jsiA13 GLY 20 HA2 -0.01 0.03 0.23 -0.51 4.01 3.75 2jsiA13 GLY 20 HA3 -0.01 0.13 0.24 -0.51 4.01 3.87 2jsiA13 ARG 21 H -0.07 0.01 -0.24 -0.55 8.46 7.62 2jsiA13 ARG 21 HA -0.03 0.26 0.60 -0.75 4.34 4.42 2jsiA13 ARG 21 HB2 -0.16 -0.08 0.01 -0.04 1.90 1.64 2jsiA13 ARG 21 HB3 -0.10 0.01 0.14 -0.04 1.80 1.80 2jsiA13 ARG 21 HG2 -0.03 0.12 -0.08 -0.04 1.67 1.64 2jsiA13 ARG 21 HG3 -0.11 -0.03 -0.00 -0.04 1.67 1.49 2jsiA13 ARG 21 HD2 -0.05 -0.03 0.06 -0.04 3.22 3.16 2jsiA13 ARG 21 HD3 -0.03 0.05 0.07 -0.04 3.22 3.26 2jsiA13 ALA 22 H -0.02 0.09 -0.78 -0.55 8.40 7.14 2jsiA13 ALA 22 HA -0.00 0.09 0.33 -0.75 4.34 4.00 2jsiA13 ALA 22 HB3 0.01 0.01 -0.15 -0.04 1.41 1.23 2jsiA13 LEU 23 H 0.01 0.03 -0.04 -0.55 8.37 7.82 2jsiA13 LEU 23 HA 0.02 0.20 0.32 -0.75 4.35 4.13 2jsiA13 LEU 23 HB2 0.03 -0.05 0.10 -0.04 1.64 1.68 2jsiA13 LEU 23 HB3 0.03 0.07 0.07 -0.04 1.64 1.77 2jsiA13 LEU 23 HG 0.05 -0.05 -0.03 -0.04 1.64 1.57 2jsiA13 LEU 23 HD13 0.12 0.01 -0.00 -0.04 0.93 1.01 2jsiA13 LEU 23 HD23 0.04 0.02 -0.02 -0.04 0.89 0.89