============================================================================= 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 2 0.840 36.195 1.041 13.137 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3d9nY1 PRO -1 HA 0.01 -0.02 0.04 -0.51 4.44 3.96 3d9nY1 PRO -1 HB2 0.02 0.01 0.03 -0.04 2.28 2.29 3d9nY1 PRO -1 HB3 0.01 -0.03 0.02 -0.04 2.02 1.99 3d9nY1 PRO -1 HG2 0.01 0.02 0.02 -0.04 2.03 2.03 3d9nY1 PRO -1 HG3 0.01 -0.02 0.01 -0.04 2.03 1.98 3d9nY1 PRO -1 HD2 0.00 -0.00 0.01 -0.04 3.68 3.66 3d9nY1 PRO -1 HD3 0.00 -0.02 0.01 -0.04 3.65 3.60 3d9nY1 TYR 1 HA 0.00 0.01 -0.00 -0.75 4.56 3.81 3d9nY1 TYR 1 HB2 0.00 0.01 0.11 -0.04 3.06 3.14 3d9nY1 TYR 1 HB3 0.00 -0.01 0.06 -0.04 2.98 2.98 3d9nY1 TYR 1 HD2 0.00 0.00 -0.10 -0.04 7.15 7.01 3d9nY1 TYR 1 HE2 0.00 0.01 -0.04 -0.04 6.85 6.77 3d9nY1 PRO 3 HA -0.07 -0.03 0.20 -0.51 4.44 4.03 3d9nY1 PRO 3 HB2 0.00 -0.03 0.18 -0.04 2.28 2.39 3d9nY1 PRO 3 HB3 0.08 -0.02 0.08 -0.04 2.02 2.12 3d9nY1 PRO 3 HG2 -0.04 -0.02 0.07 -0.04 2.03 2.00 3d9nY1 PRO 3 HG3 0.01 -0.02 0.09 -0.04 2.03 2.07 3d9nY1 PRO 3 HD2 -0.09 0.00 0.12 -0.04 3.68 3.67 3d9nY1 PRO 3 HD3 -0.01 0.03 0.35 -0.04 3.65 3.98 3d9nY1 THR 4 H -0.26 0.13 0.13 -0.55 8.28 7.73 3d9nY1 THR 4 HA -0.06 0.18 0.86 -0.75 4.39 4.62 3d9nY1 THR 4 HB -0.06 -0.01 0.10 -0.04 4.32 4.31 3d9nY1 THR 4 HG23 -0.10 0.00 -0.10 -0.04 1.22 0.98 3d9nY1 SER 5 H -0.02 0.08 0.14 -0.55 8.46 8.11 3d9nY1 SER 5 HA 0.01 0.09 0.46 -0.75 4.49 4.30 3d9nY1 SER 5 HB2 -0.00 -0.04 0.11 -0.04 3.95 3.98 3d9nY1 SER 5 HB3 -0.01 -0.04 0.12 -0.04 3.93 3.97 3d9nY1 PRO 6 HA 0.02 0.18 0.45 -0.51 4.44 4.58 3d9nY1 PRO 6 HB2 0.02 0.01 0.08 -0.04 2.28 2.35 3d9nY1 PRO 6 HB3 0.04 0.06 0.06 -0.04 2.02 2.14 3d9nY1 PRO 6 HG2 0.02 0.01 0.07 -0.04 2.03 2.09 3d9nY1 PRO 6 HG3 0.03 0.04 0.07 -0.04 2.03 2.13 3d9nY1 PRO 6 HD2 0.02 0.05 0.17 -0.04 3.68 3.87 3d9nY1 PRO 6 HD3 0.03 0.21 0.20 -0.04 3.65 4.05