============================================================================= 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 9 0.840 -11.648 -1.231 7.544 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1aouP1 GLU 201 HA 0.00 -0.04 0.18 -0.75 4.29 3.68 1aouP1 GLU 201 HB2 0.00 0.06 -0.08 -0.04 2.09 2.04 1aouP1 GLU 201 HB3 0.00 -0.04 0.02 -0.04 1.99 1.93 1aouP1 GLU 201 HG2 0.00 -0.03 -0.01 -0.04 2.34 2.26 1aouP1 GLU 201 HG3 0.00 0.00 -0.15 -0.04 2.34 2.16 1aouP1 PRO 202 HA 0.00 0.06 0.51 -0.51 4.44 4.51 1aouP1 PRO 202 HB2 0.00 0.00 0.03 -0.04 2.28 2.28 1aouP1 PRO 202 HB3 0.00 0.02 0.09 -0.04 2.02 2.08 1aouP1 PRO 202 HG2 0.00 0.02 0.13 -0.04 2.03 2.14 1aouP1 PRO 202 HG3 0.00 0.02 0.08 -0.04 2.03 2.10 1aouP1 PRO 202 HD2 0.00 0.09 0.15 -0.04 3.68 3.88 1aouP1 PRO 202 HD3 0.00 0.12 0.15 -0.04 3.65 3.88 1aouP1 GLN 203 H 0.00 0.22 0.15 -0.55 8.47 8.30 1aouP1 GLN 203 HA 0.00 0.21 0.67 -0.75 4.36 4.49 1aouP1 GLN 203 HB2 0.00 -0.03 0.01 -0.04 2.15 2.10 1aouP1 GLN 203 HB3 0.00 0.07 -0.23 -0.04 2.02 1.82 1aouP1 GLN 203 HG2 0.00 0.02 0.13 -0.04 2.40 2.51 1aouP1 GLN 203 HG3 0.00 -0.05 0.07 -0.04 2.39 2.38 1aouP1 GLN 203 HE21 0.00 -0.04 -0.04 -0.04 6.97 6.86 1aouP1 GLN 203 HE22 0.00 -0.01 -0.03 -0.04 7.69 7.61 1aouP1 GLU 205 H 0.00 0.03 0.08 -0.55 8.60 8.17 1aouP1 GLU 205 HA 0.00 -0.08 0.18 -0.75 4.29 3.64 1aouP1 GLU 205 HB2 -0.00 -0.03 0.10 -0.04 2.09 2.12 1aouP1 GLU 205 HB3 -0.00 0.04 -0.05 -0.04 1.99 1.93 1aouP1 GLU 205 HG2 -0.00 0.03 0.11 -0.04 2.34 2.44 1aouP1 GLU 205 HG3 -0.00 -0.01 0.05 -0.04 2.34 2.33 1aouP1 GLU 206 H 0.00 0.13 0.14 -0.55 8.60 8.32 1aouP1 GLU 206 HA 0.00 0.21 0.94 -0.75 4.29 4.68 1aouP1 GLU 206 HB2 0.01 -0.02 0.05 -0.04 2.09 2.09 1aouP1 GLU 206 HB3 0.02 -0.01 -0.00 -0.04 1.99 1.96 1aouP1 GLU 206 HG2 0.01 0.11 -0.37 -0.04 2.34 2.05 1aouP1 GLU 206 HG3 0.02 -0.01 -0.08 -0.04 2.34 2.23 1aouP1 ILE 207 H -0.01 0.15 0.06 -0.55 8.25 7.90 1aouP1 ILE 207 HA -0.04 0.24 0.95 -0.75 4.18 4.57 1aouP1 ILE 207 HB -0.02 -0.05 0.18 -0.04 1.89 1.96 1aouP1 ILE 207 HG12 -0.02 0.01 -0.04 -0.04 1.49 1.40 1aouP1 ILE 207 HG13 -0.02 0.02 -0.41 -0.04 1.21 0.76 1aouP1 ILE 207 HG23 -0.05 0.00 -0.07 -0.04 0.93 0.77 1aouP1 ILE 207 HD13 -0.01 0.00 -0.04 -0.04 0.88 0.79 1aouP1 PRO 208 HA -0.44 0.04 0.48 -0.51 4.44 4.02 1aouP1 PRO 208 HB2 -0.30 0.01 -0.00 -0.04 2.28 1.94 1aouP1 PRO 208 HB3 -0.14 0.01 0.06 -0.04 2.02 1.90 1aouP1 PRO 208 HG2 -0.09 0.04 0.04 -0.04 2.03 1.98 1aouP1 PRO 208 HG3 -0.04 0.03 0.02 -0.04 2.03 1.99 1aouP1 PRO 208 HD2 -0.07 0.12 0.24 -0.04 3.68 3.93 1aouP1 PRO 208 HD3 -0.04 0.27 -0.32 -0.04 3.65 3.51 1aouP1 ILE 209 H -1.14 -0.03 0.18 -0.55 8.25 6.71 1aouP1 ILE 209 HA -0.20 0.09 0.38 -0.75 4.18 3.71 1aouP1 ILE 209 HB -0.13 0.23 -0.16 -0.04 1.89 1.79 1aouP1 ILE 209 HG12 -0.05 -0.06 0.11 -0.04 1.49 1.46 1aouP1 ILE 209 HG13 -0.07 0.03 0.15 -0.04 1.21 1.28 1aouP1 ILE 209 HG23 -0.10 -0.01 -0.16 -0.04 0.93 0.61 1aouP1 ILE 209 HD13 -0.05 -0.01 0.02 -0.04 0.88 0.81 1aouP1 TYR 210 H -0.92 -0.08 0.17 -0.55 8.29 6.91 1aouP1 TYR 210 HA 0.00 0.08 0.44 -0.75 4.56 4.33 1aouP1 TYR 210 HB2 0.00 0.07 0.01 -0.04 3.06 3.09 1aouP1 TYR 210 HB3 0.00 0.01 0.15 -0.04 2.98 3.10 1aouP1 TYR 210 HD2 0.00 0.07 0.01 -0.04 7.15 7.19 1aouP1 TYR 210 HE2 0.00 0.06 0.02 -0.04 6.85 6.88 1aouP1 LEU 211 H 0.14 0.10 0.07 -0.55 8.37 8.14 1aouP1 LEU 211 HA 0.05 0.28 0.71 -0.75 4.35 4.62 1aouP1 LEU 211 HB2 0.04 0.04 -0.09 -0.04 1.64 1.59 1aouP1 LEU 211 HB3 0.04 -0.01 0.08 -0.04 1.64 1.70 1aouP1 LEU 211 HG 0.02 -0.02 0.05 -0.04 1.64 1.66 1aouP1 LEU 211 HD13 0.01 0.02 -0.01 -0.04 0.93 0.92 1aouP1 LEU 211 HD23 0.02 -0.00 0.01 -0.04 0.89 0.87