============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 3 rings ring int. center anis. iso. HIS 4 0.900 69.831 67.283 112.668 -99.200 -91.000 HIS 5 0.900 66.565 61.734 119.662 -99.200 -91.000 HIS 7 0.900 63.566 57.234 119.139 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2r1dW1 LEU 4 HA -0.01 0.01 0.16 -0.75 4.35 3.75 2r1dW1 LEU 4 HB2 -0.01 -0.01 0.06 -0.04 1.64 1.65 2r1dW1 LEU 4 HB3 -0.01 -0.02 0.02 -0.04 1.64 1.60 2r1dW1 LEU 4 HG -0.01 -0.08 0.08 -0.04 1.64 1.59 2r1dW1 LEU 4 HD13 -0.01 0.04 0.06 -0.04 0.93 0.98 2r1dW1 LEU 4 HD23 -0.00 0.00 0.02 -0.04 0.89 0.87 2r1dW1 GLY 5 H -0.01 0.01 0.08 -0.55 8.43 7.96 2r1dW1 GLY 5 HA2 -0.01 -0.04 0.36 -0.51 4.01 3.81 2r1dW1 GLY 5 HA3 -0.03 0.16 0.74 -0.51 4.01 4.38 2r1dW1 ALA 6 H -0.03 0.26 0.20 -0.55 8.40 8.28 2r1dW1 ALA 6 HA -0.11 0.09 0.40 -0.75 4.34 3.97 2r1dW1 ALA 6 HB3 0.01 0.01 -0.00 -0.04 1.41 1.38 2r1dW1 HIS 7 H -0.09 0.11 0.06 -0.55 8.41 7.94 2r1dW1 HIS 7 HA 0.04 0.09 0.54 -0.75 4.63 4.55 2r1dW1 HIS 7 HB2 0.03 0.07 -0.13 -0.04 3.26 3.19 2r1dW1 HIS 7 HB3 0.05 -0.03 0.13 -0.04 3.20 3.31 2r1dW1 HIS 7 HD2 0.01 0.01 0.02 -0.04 6.97 6.96 2r1dW1 HIS 7 HE1 0.01 0.01 -0.01 -0.04 7.75 7.72 2r1dW1 HIS 8 H 0.24 0.13 0.10 -0.55 8.41 8.34 2r1dW1 HIS 8 HA 0.06 0.01 0.63 -0.75 4.63 4.58 2r1dW1 HIS 8 HB2 0.03 0.02 0.15 -0.04 3.26 3.42 2r1dW1 HIS 8 HB3 0.04 0.01 0.18 -0.04 3.20 3.38 2r1dW1 HIS 8 HD2 -0.00 0.01 -0.04 -0.04 6.97 6.89 2r1dW1 HIS 8 HE1 -0.35 -0.00 -0.04 -0.04 7.75 7.31 2r1dW1 ILE 9 H -0.01 0.01 0.18 -0.55 8.25 7.88 2r1dW1 ILE 9 HA -0.04 0.12 0.62 -0.75 4.18 4.12 2r1dW1 ILE 9 HB 0.03 0.12 -0.03 -0.04 1.89 1.98 2r1dW1 ILE 9 HG12 0.03 0.01 0.01 -0.04 1.49 1.49 2r1dW1 ILE 9 HG13 0.06 0.05 -0.15 -0.04 1.21 1.14 2r1dW1 ILE 9 HG23 -0.00 0.02 -0.16 -0.04 0.93 0.75 2r1dW1 ILE 9 HD13 0.09 -0.03 -0.02 -0.04 0.88 0.89 2r1dW1 HIS 10 H 0.01 0.03 0.09 -0.55 8.41 8.00 2r1dW1 HIS 10 HA -0.05 0.06 0.17 -0.75 4.63 4.05 2r1dW1 HIS 10 HB2 -0.50 -0.05 -0.23 -0.04 3.26 2.44 2r1dW1 HIS 10 HB3 -0.29 0.24 -0.60 -0.04 3.20 2.50 2r1dW1 HIS 10 HD2 0.03 -0.01 0.02 -0.04 6.97 6.96 2r1dW1 HIS 10 HE1 0.02 -0.00 -0.01 -0.04 7.75 7.71