============================================================================= 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 10 1.000 11.691 -26.439 -23.286 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1j4qB1 SER 165 HA -0.00 -0.02 0.23 -0.75 4.49 3.94 1j4qB1 SER 165 HB2 -0.00 -0.09 0.12 -0.04 3.95 3.94 1j4qB1 SER 165 HB3 -0.00 0.08 0.02 -0.04 3.93 3.98 1j4qB1 LEU 166 H -0.00 0.05 0.08 -0.55 8.37 7.96 1j4qB1 LEU 166 HA -0.00 -0.01 0.32 -0.75 4.35 3.91 1j4qB1 LEU 166 HB2 -0.00 -0.26 0.19 -0.04 1.64 1.53 1j4qB1 LEU 166 HB3 -0.00 0.02 0.06 -0.04 1.64 1.68 1j4qB1 LEU 166 HG -0.00 0.06 -0.92 -0.04 1.64 0.73 1j4qB1 LEU 166 HD13 -0.00 -0.02 -0.10 -0.04 0.93 0.77 1j4qB1 LEU 166 HD23 -0.00 -0.01 -0.06 -0.04 0.89 0.78 1j4qB1 GLU 167 H -0.00 0.04 0.10 -0.55 8.60 8.20 1j4qB1 GLU 167 HA -0.00 0.24 0.58 -0.75 4.29 4.36 1j4qB1 GLU 167 HB2 -0.00 0.04 -0.28 -0.04 2.09 1.81 1j4qB1 GLU 167 HB3 -0.00 -0.05 0.08 -0.04 1.99 1.98 1j4qB1 GLU 167 HG2 -0.00 -0.04 0.04 -0.04 2.34 2.30 1j4qB1 GLU 167 HG3 -0.00 -0.01 0.13 -0.04 2.34 2.42 1j4qB1 VAL 168 H -0.00 0.12 0.05 -0.55 8.24 7.86 1j4qB1 VAL 168 HA -0.00 0.10 0.27 -0.75 4.13 3.74 1j4qB1 VAL 168 HB -0.00 0.04 0.08 -0.04 2.12 2.20 1j4qB1 VAL 168 HG13 -0.00 0.01 0.05 -0.04 0.97 0.99 1j4qB1 VAL 168 HG23 -0.00 0.01 0.05 -0.04 0.95 0.97 1j4qB1 GLU 170 H -0.00 0.11 0.03 -0.55 8.60 8.19 1j4qB1 GLU 170 HA -0.00 -0.07 0.02 -0.75 4.29 3.48 1j4qB1 GLU 170 HB2 -0.00 0.03 0.19 -0.04 2.09 2.27 1j4qB1 GLU 170 HB3 -0.00 -0.06 0.14 -0.04 1.99 2.03 1j4qB1 GLU 170 HG2 -0.00 -0.03 -0.13 -0.04 2.34 2.13 1j4qB1 GLU 170 HG3 -0.00 0.03 0.02 -0.04 2.34 2.34 1j4qB1 ALA 171 H -0.00 0.17 0.03 -0.55 8.40 8.05 1j4qB1 ALA 171 HA -0.00 0.15 0.99 -0.75 4.34 4.72 1j4qB1 ALA 171 HB3 -0.00 0.03 0.05 -0.04 1.41 1.44 1j4qB1 ASP 172 H -0.00 0.12 0.14 -0.55 8.40 8.11 1j4qB1 ASP 172 HA -0.00 0.10 0.37 -0.75 4.63 4.34 1j4qB1 ASP 172 HB2 -0.01 0.00 0.09 -0.04 2.71 2.75 1j4qB1 ASP 172 HB3 -0.01 -0.08 0.10 -0.04 2.70 2.67 1j4qB1 ALA 173 H -0.01 0.16 0.07 -0.55 8.40 8.08 1j4qB1 ALA 173 HA -0.02 0.21 0.86 -0.75 4.34 4.64 1j4qB1 ALA 173 HB3 -0.01 0.04 0.11 -0.04 1.41 1.51 1j4qB1 THR 174 H -0.02 0.14 -0.20 -0.55 8.28 7.65 1j4qB1 THR 174 HA -0.01 0.28 0.81 -0.75 4.39 4.72 1j4qB1 THR 174 HB 0.03 0.08 0.13 -0.04 4.32 4.52 1j4qB1 THR 174 HG23 0.01 0.02 -0.05 -0.04 1.22 1.15 1j4qB1 PHE 175 H -0.10 0.22 -0.49 -0.55 8.34 7.42 1j4qB1 PHE 175 HA 0.00 0.03 0.21 -0.75 4.62 4.11 1j4qB1 PHE 175 HB2 0.00 0.02 0.09 -0.04 3.15 3.22 1j4qB1 PHE 175 HB3 0.00 -0.01 -0.09 -0.04 3.06 2.92 1j4qB1 PHE 175 HD2 0.00 0.02 -0.01 -0.04 7.28 7.25 1j4qB1 PHE 175 HE2 0.00 -0.01 -0.08 -0.04 7.38 7.25 1j4qB1 PHE 175 HZ 0.00 -0.13 -0.58 -0.04 7.32 6.57 1j4qB1 VAL 176 H -0.06 -0.08 -0.46 -0.55 8.24 7.09 1j4qB1 VAL 176 HA -0.02 -0.04 0.23 -0.75 4.13 3.54 1j4qB1 VAL 176 HB -0.00 0.02 0.09 -0.04 2.12 2.19 1j4qB1 VAL 176 HG13 -0.01 -0.01 -0.03 -0.04 0.97 0.88 1j4qB1 VAL 176 HG23 0.02 0.01 -0.24 -0.04 0.95 0.71 1j4qB1 GLN 177 H -0.02 -0.01 -0.14 -0.55 8.47 7.76 1j4qB1 GLN 177 HA -0.05 0.22 0.37 -0.75 4.36 4.16 1j4qB1 GLN 177 HB2 -0.01 -0.09 0.08 -0.04 2.15 2.10 1j4qB1 GLN 177 HB3 -0.01 -0.01 0.06 -0.04 2.02 2.01 1j4qB1 GLN 177 HG2 -0.03 -0.01 -0.01 -0.04 2.40 2.31 1j4qB1 GLN 177 HG3 0.03 0.33 -0.06 -0.04 2.39 2.65 1j4qB1 GLN 177 HE21 0.25 0.05 -0.05 -0.04 6.97 7.18 1j4qB1 GLN 177 HE22 0.08 -0.05 -0.00 -0.04 7.69 7.68