============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 1 rings ring int. center anis. iso. TYR 4 0.840 15.497 23.541 46.877 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1jq8P1 LEU 1 HA 0.00 -0.10 0.17 -0.75 4.35 3.67 1jq8P1 LEU 1 HB2 0.00 -0.04 0.05 -0.04 1.64 1.61 1jq8P1 LEU 1 HB3 0.00 0.13 -0.07 -0.04 1.64 1.67 1jq8P1 LEU 1 HG 0.01 0.03 0.02 -0.04 1.64 1.66 1jq8P1 LEU 1 HD13 0.00 -0.13 0.10 -0.04 0.93 0.87 1jq8P1 LEU 1 HD23 0.00 -0.00 0.03 -0.04 0.89 0.87 1jq8P1 ALA 2 H 0.01 0.01 0.08 -0.55 8.40 7.95 1jq8P1 ALA 2 HA 0.00 -0.00 0.39 -0.75 4.34 3.98 1jq8P1 ALA 2 HB3 0.01 -0.00 0.09 -0.04 1.41 1.46 1jq8P1 ILE 3 H 0.01 0.11 0.21 -0.55 8.25 8.03 1jq8P1 ILE 3 HA 0.02 0.21 0.80 -0.75 4.18 4.46 1jq8P1 ILE 3 HB -0.03 0.17 -0.10 -0.04 1.89 1.90 1jq8P1 ILE 3 HG12 -0.07 -0.53 0.16 -0.04 1.49 1.00 1jq8P1 ILE 3 HG13 -0.04 0.05 0.04 -0.04 1.21 1.22 1jq8P1 ILE 3 HG23 -0.05 -0.04 -0.32 -0.04 0.93 0.48 1jq8P1 ILE 3 HD13 -0.17 0.01 -0.10 -0.04 0.88 0.57 1jq8P1 TYR 4 H 0.05 0.20 0.07 -0.55 8.29 8.05 1jq8P1 TYR 4 HA 0.00 0.07 0.79 -0.75 4.56 4.66 1jq8P1 TYR 4 HB2 0.00 -0.00 0.09 -0.04 3.06 3.11 1jq8P1 TYR 4 HB3 0.00 -0.04 0.13 -0.04 2.98 3.03 1jq8P1 TYR 4 HD2 0.00 0.02 -0.07 -0.04 7.15 7.06 1jq8P1 TYR 4 HE2 0.00 -0.02 0.01 -0.04 6.85 6.80 1jq8P1 SER 5 H 0.05 0.21 -0.04 -0.55 8.46 8.14 1jq8P1 SER 5 HA -0.08 0.09 0.16 -0.75 4.49 3.90 1jq8P1 SER 5 HB2 -0.01 0.03 0.02 -0.04 3.95 3.96 1jq8P1 SER 5 HB3 0.03 0.02 0.10 -0.04 3.93 4.04