============================================================================= 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. PHE 3 1.000 18.490 27.339 11.127 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1k2cC1 ARG 401 HA 0.01 -0.08 0.20 -0.75 4.34 3.73 1k2cC1 ARG 401 HB2 0.01 -0.03 0.05 -0.04 1.90 1.90 1k2cC1 ARG 401 HB3 0.01 -0.02 0.02 -0.04 1.80 1.77 1k2cC1 ARG 401 HG2 0.02 0.03 -0.12 -0.04 1.67 1.56 1k2cC1 ARG 401 HG3 0.01 -0.01 0.04 -0.04 1.67 1.67 1k2cC1 ARG 401 HD2 0.01 0.02 -0.03 -0.04 3.22 3.18 1k2cC1 ARG 401 HD3 0.01 -0.02 -0.00 -0.04 3.22 3.16 1k2cC1 VAL 402 H 0.03 0.16 0.05 -0.55 8.24 7.93 1k2cC1 VAL 402 HA 0.03 0.27 0.87 -0.75 4.13 4.55 1k2cC1 VAL 402 HB 0.05 0.02 0.04 -0.04 2.12 2.19 1k2cC1 VAL 402 HG13 0.02 0.00 -0.17 -0.04 0.97 0.78 1k2cC1 VAL 402 HG23 0.06 0.01 -0.08 -0.04 0.95 0.90 1k2cC1 PHE 404 HA 0.00 -0.08 0.28 -0.75 4.62 4.07 1k2cC1 PHE 404 HB2 0.00 -0.03 0.00 -0.04 3.15 3.09 1k2cC1 PHE 404 HB3 0.00 0.02 -0.03 -0.04 3.06 3.00 1k2cC1 PHE 404 HD2 0.00 0.00 -0.04 -0.04 7.28 7.20 1k2cC1 PHE 404 HE2 0.00 0.01 -0.08 -0.04 7.38 7.26 1k2cC1 PHE 404 HZ 0.00 -0.02 -0.09 -0.04 7.32 7.17 1k2cC1 GLU 405 H -0.34 0.18 0.12 -0.55 8.60 8.02 1k2cC1 GLU 405 HA -0.50 0.11 0.66 -0.75 4.29 3.80 1k2cC1 GLU 405 HB2 -0.14 0.14 -0.15 -0.04 2.09 1.90 1k2cC1 GLU 405 HB3 -0.13 -0.05 0.01 -0.04 1.99 1.77 1k2cC1 GLU 405 HG2 -0.15 0.03 0.04 -0.04 2.34 2.23 1k2cC1 GLU 405 HG3 -0.09 -0.02 -0.03 -0.04 2.34 2.16 1k2cC1 ALA 406 H -0.37 0.37 0.03 -0.55 8.40 7.89 1k2cC1 ALA 406 HA -0.13 0.19 0.50 -0.75 4.34 4.14 1k2cC1 ALA 406 HB3 -0.12 0.03 -0.04 -0.04 1.41 1.24