============================================================================= 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 3.396 2.741 -1.144 -99.200 -91.000 HIS 9 0.900 0.391 1.309 -8.986 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2jsiA12 LEU 11 HA -0.02 -0.09 0.14 -0.75 4.35 3.63 2jsiA12 LEU 11 HB2 0.02 0.02 0.01 -0.04 1.64 1.64 2jsiA12 LEU 11 HB3 0.01 -0.05 -0.01 -0.04 1.64 1.55 2jsiA12 LEU 11 HG -0.01 -0.02 0.04 -0.04 1.64 1.61 2jsiA12 LEU 11 HD13 0.00 0.01 0.02 -0.04 0.93 0.91 2jsiA12 LEU 11 HD23 0.00 0.00 0.01 -0.04 0.89 0.86 2jsiA12 SER 12 H 0.00 0.06 0.03 -0.55 8.46 8.01 2jsiA12 SER 12 HA 0.02 -0.04 0.39 -0.75 4.49 4.11 2jsiA12 SER 12 HB2 0.04 0.02 -0.07 -0.04 3.95 3.90 2jsiA12 SER 12 HB3 0.08 0.28 0.01 -0.04 3.93 4.25 2jsiA12 GLY 13 H 0.01 0.16 0.02 -0.55 8.43 8.07 2jsiA12 GLY 13 HA2 -0.01 0.21 0.78 -0.51 4.01 4.48 2jsiA12 GLY 13 HA3 -0.02 0.07 0.34 -0.51 4.01 3.89 2jsiA12 ALA 14 H 0.10 0.06 -0.13 -0.55 8.40 7.88 2jsiA12 ALA 14 HA 0.05 0.15 0.42 -0.75 4.34 4.20 2jsiA12 ALA 14 HB3 0.03 0.05 -0.12 -0.04 1.41 1.33 2jsiA12 GLN 15 H 0.08 0.21 0.03 -0.55 8.47 8.25 2jsiA12 GLN 15 HA 0.06 0.17 0.46 -0.75 4.36 4.30 2jsiA12 GLN 15 HB2 0.09 0.04 0.05 -0.04 2.15 2.29 2jsiA12 GLN 15 HB3 0.12 0.06 0.11 -0.04 2.02 2.26 2jsiA12 GLN 15 HG2 0.04 0.04 -0.02 -0.04 2.40 2.42 2jsiA12 GLN 15 HG3 0.05 -0.03 0.01 -0.04 2.39 2.37 2jsiA12 GLN 15 HE21 0.03 0.00 0.01 -0.04 6.97 6.98 2jsiA12 GLN 15 HE22 0.04 0.02 -0.00 -0.04 7.69 7.71 2jsiA12 TYR 16 H 0.21 -0.15 -0.49 -0.55 8.29 7.30 2jsiA12 TYR 16 HA 0.08 0.18 0.62 -0.75 4.56 4.69 2jsiA12 TYR 16 HB2 0.02 0.29 0.17 -0.04 3.06 3.50 2jsiA12 TYR 16 HB3 0.02 -0.06 0.01 -0.04 2.98 2.91 2jsiA12 TYR 16 HD2 0.01 0.05 -0.02 -0.04 7.15 7.14 2jsiA12 TYR 16 HE2 0.00 -0.01 0.02 -0.04 6.85 6.81 2jsiA12 GLN 17 H 0.13 0.40 -0.36 -0.55 8.47 8.09 2jsiA12 GLN 17 HA 0.10 0.13 0.93 -0.75 4.36 4.76 2jsiA12 GLN 17 HB2 0.07 0.13 0.10 -0.04 2.15 2.42 2jsiA12 GLN 17 HB3 0.06 0.02 0.21 -0.04 2.02 2.26 2jsiA12 GLN 17 HG2 0.18 -0.10 -0.26 -0.04 2.40 2.18 2jsiA12 GLN 17 HG3 0.08 0.04 -0.03 -0.04 2.39 2.44 2jsiA12 GLN 17 HE21 0.11 0.02 -0.06 -0.04 6.97 7.00 2jsiA12 GLN 17 HE22 0.12 -0.05 -0.01 -0.04 7.69 7.71 2jsiA12 GLN 18 H 0.05 0.17 -0.43 -0.55 8.47 7.71 2jsiA12 GLN 18 HA -0.04 0.25 0.87 -0.75 4.36 4.69 2jsiA12 GLN 18 HB2 -0.02 -0.05 -0.04 -0.04 2.15 2.00 2jsiA12 GLN 18 HB3 -0.19 0.04 0.06 -0.04 2.02 1.89 2jsiA12 GLN 18 HG2 -0.05 0.05 0.13 -0.04 2.40 2.48 2jsiA12 GLN 18 HG3 -0.02 0.01 -0.05 -0.04 2.39 2.29 2jsiA12 GLN 18 HE21 -0.02 -0.02 -0.03 -0.04 6.97 6.86 2jsiA12 GLN 18 HE22 -0.03 -0.01 -0.00 -0.04 7.69 7.61 2jsiA12 HIS 19 H 0.04 -0.05 -0.05 -0.55 8.41 7.80 2jsiA12 HIS 19 HA -0.04 0.29 0.90 -0.75 4.63 5.02 2jsiA12 HIS 19 HB2 -0.15 -0.02 0.04 -0.04 3.26 3.09 2jsiA12 HIS 19 HB3 -0.09 0.04 0.03 -0.04 3.20 3.13 2jsiA12 HIS 19 HD2 -0.06 0.28 0.05 -0.04 6.97 7.19 2jsiA12 HIS 19 HE1 -0.03 -0.01 -0.01 -0.04 7.75 7.66 2jsiA12 GLY 20 H 0.01 -0.07 -0.11 -0.55 8.43 7.72 2jsiA12 GLY 20 HA2 0.01 -0.04 0.22 -0.51 4.01 3.68 2jsiA12 GLY 20 HA3 0.00 0.15 0.24 -0.51 4.01 3.89 2jsiA12 ARG 21 H -0.05 0.06 -0.12 -0.55 8.46 7.80 2jsiA12 ARG 21 HA -0.02 0.24 0.49 -0.75 4.34 4.29 2jsiA12 ARG 21 HB2 -0.19 -0.05 0.06 -0.04 1.90 1.68 2jsiA12 ARG 21 HB3 -0.08 0.01 0.05 -0.04 1.80 1.74 2jsiA12 ARG 21 HG2 -0.06 0.10 -0.03 -0.04 1.67 1.64 2jsiA12 ARG 21 HG3 -0.17 -0.02 -0.01 -0.04 1.67 1.44 2jsiA12 ARG 21 HD2 -0.09 -0.02 0.03 -0.04 3.22 3.10 2jsiA12 ARG 21 HD3 -0.05 0.01 0.08 -0.04 3.22 3.22 2jsiA12 ALA 22 H 0.01 -0.09 -0.59 -0.55 8.40 7.19 2jsiA12 ALA 22 HA 0.01 0.15 0.37 -0.75 4.34 4.12 2jsiA12 ALA 22 HB3 0.04 0.00 -0.06 -0.04 1.41 1.35 2jsiA12 LEU 23 H 0.05 0.10 -0.01 -0.55 8.37 7.97 2jsiA12 LEU 23 HA 0.05 0.06 0.18 -0.75 4.35 3.89 2jsiA12 LEU 23 HB2 0.02 -0.03 -0.36 -0.04 1.64 1.23 2jsiA12 LEU 23 HB3 0.02 0.09 0.06 -0.04 1.64 1.77 2jsiA12 LEU 23 HG 0.05 -0.07 0.05 -0.04 1.64 1.63 2jsiA12 LEU 23 HD13 0.02 -0.01 -0.02 -0.04 0.93 0.88 2jsiA12 LEU 23 HD23 0.04 0.02 0.04 -0.04 0.89 0.95