============================================================================= 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 1 0.840 20.039 63.456 30.359 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1r9nG1 TYR 1001 HA 0.00 -0.01 0.21 -0.75 4.56 4.00 1r9nG1 TYR 1001 HB2 0.00 -0.03 0.04 -0.04 3.06 3.03 1r9nG1 TYR 1001 HB3 0.00 -0.01 0.07 -0.04 2.98 3.00 1r9nG1 TYR 1001 HD2 0.00 0.01 -0.03 -0.04 7.15 7.09 1r9nG1 TYR 1001 HE2 0.00 -0.01 -0.07 -0.04 6.85 6.73 1r9nG1 PRO 1002 HA -0.14 0.11 0.50 -0.51 4.44 4.40 1r9nG1 PRO 1002 HB2 -0.10 -0.02 0.17 -0.04 2.28 2.29 1r9nG1 PRO 1002 HB3 -0.06 0.02 0.07 -0.04 2.02 2.01 1r9nG1 PRO 1002 HG2 -0.06 -0.00 0.12 -0.04 2.03 2.04 1r9nG1 PRO 1002 HG3 -0.02 0.03 0.08 -0.04 2.03 2.07 1r9nG1 PRO 1002 HD2 -0.14 0.06 0.05 -0.04 3.68 3.62 1r9nG1 PRO 1002 HD3 0.05 0.11 0.15 -0.04 3.65 3.92 1r9nG1 SER 1003 H -0.25 0.49 0.17 -0.55 8.46 8.32 1r9nG1 SER 1003 HA -0.22 -0.00 0.64 -0.75 4.49 4.16 1r9nG1 SER 1003 HB2 -0.81 0.09 -0.28 -0.04 3.95 2.91 1r9nG1 SER 1003 HB3 -1.16 0.06 -0.19 -0.04 3.93 2.59 1r9nG1 LYS 1004 H -0.08 0.12 0.03 -0.55 8.42 7.94 1r9nG1 LYS 1004 HA -0.03 0.12 0.30 -0.75 4.32 3.96 1r9nG1 LYS 1004 HB2 -0.03 0.01 0.09 -0.04 1.87 1.89 1r9nG1 LYS 1004 HB3 -0.02 0.01 0.08 -0.04 1.79 1.81 1r9nG1 LYS 1004 HG2 -0.00 0.03 0.05 -0.04 1.46 1.50 1r9nG1 LYS 1004 HG3 -0.01 0.01 0.04 -0.04 1.46 1.45 1r9nG1 LYS 1004 HD2 -0.01 -0.01 0.02 -0.04 1.69 1.66 1r9nG1 LYS 1004 HD3 -0.00 -0.00 0.02 -0.04 1.68 1.65 1r9nG1 LYS 1004 HE2 -0.00 0.01 0.02 -0.04 2.99 2.97 1r9nG1 LYS 1004 HE3 -0.00 0.00 0.01 -0.04 2.99 2.96