============================================================================= 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 5 1.000 42.430 56.732 -4.458 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1rk0P1 SER 1 HA 0.00 -0.12 0.22 -0.75 4.49 3.84 1rk0P1 SER 1 HB2 -0.01 0.04 -0.03 -0.04 3.95 3.91 1rk0P1 SER 1 HB3 -0.00 -0.04 0.04 -0.04 3.93 3.89 1rk0P1 SER 2 H 0.01 0.02 0.08 -0.55 8.46 8.02 1rk0P1 SER 2 HA -0.04 0.04 0.42 -0.75 4.49 4.16 1rk0P1 SER 2 HB2 0.05 0.04 0.09 -0.04 3.95 4.08 1rk0P1 SER 2 HB3 0.07 -0.02 0.11 -0.04 3.93 4.05 1rk0P1 ILE 3 H -0.26 0.04 0.15 -0.55 8.25 7.63 1rk0P1 ILE 3 HA -0.15 0.14 0.53 -0.75 4.18 3.93 1rk0P1 ILE 3 HB -0.19 0.02 0.09 -0.04 1.89 1.77 1rk0P1 ILE 3 HG12 -0.22 0.18 -0.06 -0.04 1.49 1.36 1rk0P1 ILE 3 HG13 -0.13 -0.02 0.09 -0.04 1.21 1.11 1rk0P1 ILE 3 HG23 -0.61 -0.02 -0.16 -0.04 0.93 0.10 1rk0P1 ILE 3 HD13 -0.12 -0.01 -0.01 -0.04 0.88 0.69 1rk0P1 GLU 4 H -0.14 0.13 0.12 -0.55 8.60 8.16 1rk0P1 GLU 4 HA -0.05 0.06 0.54 -0.75 4.29 4.09 1rk0P1 GLU 4 HB2 -0.04 0.01 0.10 -0.04 2.09 2.13 1rk0P1 GLU 4 HB3 -0.05 -0.03 0.14 -0.04 1.99 2.01 1rk0P1 GLU 4 HG2 0.02 0.13 -0.17 -0.04 2.34 2.28 1rk0P1 GLU 4 HG3 0.03 -0.01 0.03 -0.04 2.34 2.34 1rk0P1 PHE 5 H 0.23 0.11 0.15 -0.55 8.34 8.28 1rk0P1 PHE 5 HA 0.00 0.06 0.48 -0.75 4.62 4.41 1rk0P1 PHE 5 HB2 0.00 -0.03 0.06 -0.04 3.15 3.14 1rk0P1 PHE 5 HB3 0.00 0.07 0.03 -0.04 3.06 3.12 1rk0P1 PHE 5 HD2 0.00 -0.03 0.06 -0.04 7.28 7.27 1rk0P1 PHE 5 HE2 0.00 -0.02 0.01 -0.04 7.38 7.33 1rk0P1 PHE 5 HZ 0.00 -0.04 0.02 -0.04 7.32 7.26 1rk0P1 ALA 6 H 0.13 0.09 0.16 -0.55 8.40 8.22 1rk0P1 ALA 6 HA 0.05 0.11 0.67 -0.75 4.34 4.42 1rk0P1 ALA 6 HB3 0.04 0.01 0.08 -0.04 1.41 1.49 1rk0P1 ARG 7 H 0.03 0.08 0.14 -0.55 8.46 8.16 1rk0P1 ARG 7 HA 0.03 0.03 0.41 -0.75 4.34 4.06 1rk0P1 ARG 7 HB2 0.02 -0.02 0.09 -0.04 1.90 1.94 1rk0P1 ARG 7 HB3 0.02 0.10 0.02 -0.04 1.80 1.90 1rk0P1 ARG 7 HG2 0.03 -0.03 0.08 -0.04 1.67 1.71 1rk0P1 ARG 7 HG3 0.02 0.01 0.04 -0.04 1.67 1.69 1rk0P1 ARG 7 HD2 0.02 0.00 -0.00 -0.04 3.22 3.19 1rk0P1 ARG 7 HD3 0.01 0.01 0.02 -0.04 3.22 3.22 1rk0P1 LEU 8 H 0.01 0.07 0.07 -0.55 8.37 7.98 1rk0P1 LEU 8 HA 0.02 0.21 0.48 -0.75 4.35 4.29 1rk0P1 LEU 8 HB2 0.00 -0.01 0.10 -0.04 1.64 1.69 1rk0P1 LEU 8 HB3 0.01 0.02 0.07 -0.04 1.64 1.70 1rk0P1 LEU 8 HG 0.00 0.00 0.03 -0.04 1.64 1.63 1rk0P1 LEU 8 HD13 -0.01 -0.00 0.01 -0.04 0.93 0.89 1rk0P1 LEU 8 HD23 0.02 0.02 -0.09 -0.04 0.89 0.80