============================================================================= 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 -14.328 5.492 30.306 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1rjzP1 SER 1 HA -0.00 -0.13 0.22 -0.75 4.49 3.83 1rjzP1 SER 1 HB2 -0.01 -0.00 0.02 -0.04 3.95 3.92 1rjzP1 SER 1 HB3 -0.01 -0.04 0.06 -0.04 3.93 3.89 1rjzP1 GLU 2 H -0.01 0.01 0.08 -0.55 8.60 8.14 1rjzP1 GLU 2 HA -0.03 0.09 0.48 -0.75 4.29 4.07 1rjzP1 GLU 2 HB2 -0.01 0.00 0.15 -0.04 2.09 2.20 1rjzP1 GLU 2 HB3 0.04 -0.02 0.11 -0.04 1.99 2.08 1rjzP1 GLU 2 HG2 0.01 -0.07 0.07 -0.04 2.34 2.31 1rjzP1 GLU 2 HG3 -0.02 0.05 -0.23 -0.04 2.34 2.10 1rjzP1 ILE 3 H -0.23 0.08 0.16 -0.55 8.25 7.70 1rjzP1 ILE 3 HA -0.16 0.20 0.76 -0.75 4.18 4.22 1rjzP1 ILE 3 HB -0.16 0.05 0.02 -0.04 1.89 1.75 1rjzP1 ILE 3 HG12 -0.29 0.21 -0.06 -0.04 1.49 1.32 1rjzP1 ILE 3 HG13 -0.15 -0.04 0.13 -0.04 1.21 1.11 1rjzP1 ILE 3 HG23 -0.53 -0.02 -0.09 -0.04 0.93 0.25 1rjzP1 ILE 3 HD13 -0.12 -0.01 -0.00 -0.04 0.88 0.71 1rjzP1 GLU 4 H -0.18 0.16 0.13 -0.55 8.60 8.15 1rjzP1 GLU 4 HA -0.14 0.09 0.68 -0.75 4.29 4.18 1rjzP1 GLU 4 HB2 -0.06 0.01 0.07 -0.04 2.09 2.07 1rjzP1 GLU 4 HB3 -0.08 -0.03 0.14 -0.04 1.99 1.99 1rjzP1 GLU 4 HG2 -0.01 0.11 -0.21 -0.04 2.34 2.19 1rjzP1 GLU 4 HG3 -0.00 -0.00 0.02 -0.04 2.34 2.32 1rjzP1 PHE 5 H 0.09 0.14 0.14 -0.55 8.34 8.15 1rjzP1 PHE 5 HA 0.00 0.07 0.64 -0.75 4.62 4.57 1rjzP1 PHE 5 HB2 0.00 -0.01 0.11 -0.04 3.15 3.21 1rjzP1 PHE 5 HB3 0.00 0.06 0.06 -0.04 3.06 3.14 1rjzP1 PHE 5 HD2 0.00 -0.01 0.04 -0.04 7.28 7.27 1rjzP1 PHE 5 HE2 0.00 -0.01 0.01 -0.04 7.38 7.34 1rjzP1 PHE 5 HZ 0.00 -0.03 0.02 -0.04 7.32 7.27 1rjzP1 ALA 6 H 0.13 0.06 0.14 -0.55 8.40 8.18 1rjzP1 ALA 6 HA 0.05 0.11 0.51 -0.75 4.34 4.25 1rjzP1 ALA 6 HB3 0.04 -0.00 0.10 -0.04 1.41 1.50 1rjzP1 ARG 7 H 0.03 0.13 0.15 -0.55 8.46 8.22 1rjzP1 ARG 7 HA 0.03 0.21 1.04 -0.75 4.34 4.87 1rjzP1 ARG 7 HB2 0.02 -0.02 0.09 -0.04 1.90 1.94 1rjzP1 ARG 7 HB3 0.02 0.08 0.02 -0.04 1.80 1.87 1rjzP1 ARG 7 HG2 0.03 0.06 -0.12 -0.04 1.67 1.60 1rjzP1 ARG 7 HG3 0.03 -0.03 -0.15 -0.04 1.67 1.48 1rjzP1 ARG 7 HD2 0.02 -0.01 -0.01 -0.04 3.22 3.17 1rjzP1 ARG 7 HD3 0.01 0.01 -0.01 -0.04 3.22 3.19 1rjzP1 LEU 8 H 0.01 0.11 0.05 -0.55 8.37 8.00 1rjzP1 LEU 8 HA 0.01 0.14 0.28 -0.75 4.35 4.03 1rjzP1 LEU 8 HB2 0.00 0.01 0.09 -0.04 1.64 1.69 1rjzP1 LEU 8 HB3 0.00 0.03 0.06 -0.04 1.64 1.70 1rjzP1 LEU 8 HG -0.00 -0.00 0.05 -0.04 1.64 1.65 1rjzP1 LEU 8 HD13 -0.01 0.01 0.01 -0.04 0.93 0.90 1rjzP1 LEU 8 HD23 0.01 0.01 -0.08 -0.04 0.89 0.78