============================================================================= 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 6 0.840 -9.287 69.837 21.499 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1xb7P1 SER 208 HA 0.01 0.05 0.23 -0.75 4.49 4.03 1xb7P1 SER 208 HB2 0.01 0.06 0.07 -0.04 3.95 4.05 1xb7P1 SER 208 HB3 0.02 -0.08 0.11 -0.04 3.93 3.94 1xb7P1 GLU 209 H 0.04 0.17 0.12 -0.55 8.60 8.39 1xb7P1 GLU 209 HA 0.03 0.12 0.70 -0.75 4.29 4.38 1xb7P1 GLU 209 HB2 0.08 -0.02 0.15 -0.04 2.09 2.26 1xb7P1 GLU 209 HB3 0.19 0.04 -0.03 -0.04 1.99 2.15 1xb7P1 GLU 209 HG2 0.04 -0.00 0.07 -0.04 2.34 2.41 1xb7P1 GLU 209 HG3 0.08 0.03 0.04 -0.04 2.34 2.45 1xb7P1 LEU 210 H 0.07 0.15 -0.03 -0.55 8.37 8.02 1xb7P1 LEU 210 HA 0.15 0.06 0.45 -0.75 4.35 4.26 1xb7P1 LEU 210 HB2 0.05 -0.01 0.10 -0.04 1.64 1.74 1xb7P1 LEU 210 HB3 0.04 0.09 0.07 -0.04 1.64 1.80 1xb7P1 LEU 210 HG 0.03 0.03 -0.19 -0.04 1.64 1.47 1xb7P1 LEU 210 HD13 0.04 -0.01 0.02 -0.04 0.93 0.94 1xb7P1 LEU 210 HD23 0.02 0.01 -0.01 -0.04 0.89 0.86 1xb7P1 LEU 211 H 0.04 0.21 -0.33 -0.55 8.37 7.74 1xb7P1 LEU 211 HA 0.03 0.04 0.40 -0.75 4.35 4.07 1xb7P1 LEU 211 HB2 0.01 0.01 0.08 -0.04 1.64 1.71 1xb7P1 LEU 211 HB3 0.01 0.11 0.10 -0.04 1.64 1.81 1xb7P1 LEU 211 HG 0.00 0.01 -0.19 -0.04 1.64 1.42 1xb7P1 LEU 211 HD13 0.01 -0.01 0.02 -0.04 0.93 0.91 1xb7P1 LEU 211 HD23 0.00 0.00 -0.02 -0.04 0.89 0.83 1xb7P1 LYS 212 H 0.00 0.42 -0.33 -0.55 8.42 7.96 1xb7P1 LYS 212 HA -0.05 0.03 0.34 -0.75 4.32 3.89 1xb7P1 LYS 212 HB2 -0.15 0.12 0.20 -0.04 1.87 2.00 1xb7P1 LYS 212 HB3 -0.22 -0.04 0.01 -0.04 1.79 1.51 1xb7P1 LYS 212 HG2 -0.07 -0.03 0.02 -0.04 1.46 1.35 1xb7P1 LYS 212 HG3 -0.04 0.10 0.08 -0.04 1.46 1.56 1xb7P1 LYS 212 HD2 -0.09 -0.03 0.07 -0.04 1.69 1.60 1xb7P1 LYS 212 HD3 -0.08 -0.02 0.01 -0.04 1.68 1.54 1xb7P1 LYS 212 HE2 -0.03 -0.02 -0.03 -0.04 2.99 2.87 1xb7P1 LYS 212 HE3 -0.02 0.09 -0.12 -0.04 2.99 2.90 1xb7P1 TYR 213 H 0.13 0.43 -0.10 -0.55 8.29 8.20 1xb7P1 TYR 213 HA 0.00 0.08 0.57 -0.75 4.56 4.45 1xb7P1 TYR 213 HB2 0.00 0.04 0.09 -0.04 3.06 3.14 1xb7P1 TYR 213 HB3 0.00 -0.02 0.04 -0.04 2.98 2.97 1xb7P1 TYR 213 HD2 0.00 0.07 -0.02 -0.04 7.15 7.16 1xb7P1 TYR 213 HE2 0.00 -0.03 -0.02 -0.04 6.85 6.75 1xb7P1 LEU 214 H 0.09 0.45 -0.26 -0.55 8.37 8.10 1xb7P1 LEU 214 HA 0.06 0.04 0.47 -0.75 4.35 4.17 1xb7P1 LEU 214 HB2 0.04 0.14 0.16 -0.04 1.64 1.95 1xb7P1 LEU 214 HB3 0.03 -0.02 -0.07 -0.04 1.64 1.53 1xb7P1 LEU 214 HG 0.04 -0.03 0.01 -0.04 1.64 1.62 1xb7P1 LEU 214 HD13 0.02 -0.02 -0.06 -0.04 0.93 0.84 1xb7P1 LEU 214 HD23 0.02 -0.01 0.04 -0.04 0.89 0.90 1xb7P1 THR 215 H 0.02 0.37 -0.24 -0.55 8.28 7.88 1xb7P1 THR 215 HA 0.01 0.11 0.62 -0.75 4.39 4.37 1xb7P1 THR 215 HB -0.00 -0.05 0.12 -0.04 4.32 4.35 1xb7P1 THR 215 HG23 0.01 0.00 -0.02 -0.04 1.22 1.17 1xb7P1 THR 216 H 0.01 0.21 -0.41 -0.55 8.28 7.54 1xb7P1 THR 216 HA -0.01 0.06 0.46 -0.75 4.39 4.14 1xb7P1 THR 216 HB 0.04 0.20 0.07 -0.04 4.32 4.59 1xb7P1 THR 216 HG23 0.02 -0.03 0.03 -0.04 1.22 1.20