============================================================================= 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 1.676 17.006 58.090 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1yjmE1 TYR 4 HA 0.00 0.00 0.19 -0.75 4.56 4.01 1yjmE1 TYR 4 HB2 0.00 -0.03 -0.00 -0.04 3.06 2.99 1yjmE1 TYR 4 HB3 0.00 0.01 0.01 -0.04 2.98 2.96 1yjmE1 TYR 4 HD2 0.00 0.01 0.03 -0.04 7.15 7.14 1yjmE1 TYR 4 HE2 0.00 0.00 0.01 -0.04 6.85 6.82 1yjmE1 ASP 5 H 0.06 0.18 0.08 -0.55 8.40 8.17 1yjmE1 ASP 5 HA 0.06 0.21 0.73 -0.75 4.63 4.88 1yjmE1 ASP 5 HB2 0.03 -0.02 0.07 -0.04 2.71 2.75 1yjmE1 ASP 5 HB3 0.03 -0.02 0.16 -0.04 2.70 2.83 1yjmE1 GLU 6 H 0.03 0.12 -0.20 -0.55 8.60 8.01 1yjmE1 GLU 6 HA 0.01 0.06 0.58 -0.75 4.29 4.19 1yjmE1 GLU 6 HB2 0.01 0.04 0.02 -0.04 2.09 2.12 1yjmE1 GLU 6 HB3 0.01 0.07 0.06 -0.04 1.99 2.08 1yjmE1 GLU 6 HG2 -0.00 -0.08 -0.01 -0.04 2.34 2.20 1yjmE1 GLU 6 HG3 -0.01 0.02 0.01 -0.04 2.34 2.32 1yjmE1 SER 7 H 0.01 0.05 0.09 -0.55 8.46 8.06 1yjmE1 SER 7 HA 0.01 0.16 0.38 -0.75 4.49 4.29 1yjmE1 SER 7 HB2 0.01 0.01 0.09 -0.04 3.95 4.01 1yjmE1 SER 7 HB3 0.01 -0.02 0.09 -0.04 3.93 3.97 1yjmE1 ASP 9 HA 0.00 -0.11 0.10 -0.75 4.63 3.86 1yjmE1 ASP 9 HB2 0.00 0.03 0.18 -0.04 2.71 2.89 1yjmE1 ASP 9 HB3 0.00 -0.01 0.11 -0.04 2.70 2.77 1yjmE1 GLU 10 H 0.00 0.09 -0.02 -0.55 8.60 8.13 1yjmE1 GLU 10 HA 0.00 0.01 0.18 -0.75 4.29 3.73 1yjmE1 GLU 10 HB2 0.00 -0.01 0.03 -0.04 2.09 2.08 1yjmE1 GLU 10 HB3 0.00 -0.03 -0.05 -0.04 1.99 1.88 1yjmE1 GLU 10 HG2 0.00 0.02 -0.51 -0.04 2.34 1.81 1yjmE1 GLU 10 HG3 0.00 0.07 -0.00 -0.04 2.34 2.37