============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 5 rings ring int. center anis. iso. HIS 1 0.900 23.820 -21.310 54.281 -99.200 -91.000 PHE 3 1.000 26.021 -26.574 52.629 -99.200 -91.000 HIS 4 0.900 35.238 -22.509 55.059 -99.200 -91.000 TYR 5 0.840 40.499 -32.070 60.309 -99.200 -91.000 TYR 6 0.840 37.571 -25.974 63.198 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1smrD1 HIS 2 HA 0.00 -0.02 0.21 -0.75 4.63 4.07 1smrD1 HIS 2 HB2 0.04 -0.04 0.04 -0.04 3.26 3.26 1smrD1 HIS 2 HB3 0.12 -0.05 0.04 -0.04 3.20 3.27 1smrD1 HIS 2 HD2 -0.65 -0.06 -0.25 -0.04 6.97 5.96 1smrD1 HIS 2 HE1 -0.08 -0.04 0.00 -0.04 7.75 7.59 1smrD1 PRO 3 HA 0.07 0.06 0.59 -0.51 4.44 4.65 1smrD1 PRO 3 HB2 -0.04 0.03 -0.12 -0.04 2.28 2.11 1smrD1 PRO 3 HB3 -0.04 0.01 0.06 -0.04 2.02 2.01 1smrD1 PRO 3 HG2 -0.24 0.00 0.03 -0.04 2.03 1.78 1smrD1 PRO 3 HG3 -0.12 0.01 0.04 -0.04 2.03 1.92 1smrD1 PRO 3 HD2 -0.76 0.05 0.16 -0.04 3.68 3.10 1smrD1 PRO 3 HD3 -0.20 0.12 0.14 -0.04 3.65 3.67 1smrD1 PHE 4 H 0.26 0.16 0.19 -0.55 8.34 8.40 1smrD1 PHE 4 HA 0.07 0.11 0.79 -0.75 4.62 4.84 1smrD1 PHE 4 HB2 0.03 -0.01 0.16 -0.04 3.15 3.29 1smrD1 PHE 4 HB3 0.04 -0.02 -0.00 -0.04 3.06 3.04 1smrD1 PHE 4 HD2 0.08 0.04 -0.02 -0.04 7.28 7.33 1smrD1 PHE 4 HE2 0.10 0.02 -0.03 -0.04 7.38 7.43 1smrD1 PHE 4 HZ 0.06 -0.03 -0.03 -0.04 7.32 7.28 1smrD1 HIS 5 H 0.13 0.23 0.03 -0.55 8.41 8.25 1smrD1 HIS 5 HA 0.06 0.22 0.63 -0.75 4.63 4.79 1smrD1 HIS 5 HB2 -0.01 0.02 -0.09 -0.04 3.26 3.14 1smrD1 HIS 5 HB3 0.02 0.01 0.06 -0.04 3.20 3.26 1smrD1 HIS 5 HD2 -0.00 -0.00 -0.05 -0.04 6.97 6.87 1smrD1 HIS 5 HE1 0.03 0.02 -0.05 -0.04 7.75 7.70 1smrD1 TYR 7 HA 0.00 -0.07 0.30 -0.75 4.56 4.04 1smrD1 TYR 7 HB2 -0.00 -0.01 0.05 -0.04 3.06 3.05 1smrD1 TYR 7 HB3 0.02 -0.03 0.07 -0.04 2.98 3.00 1smrD1 TYR 7 HD2 -0.02 -0.01 -0.08 -0.04 7.15 7.00 1smrD1 TYR 7 HE2 -0.02 -0.02 -0.10 -0.04 6.85 6.66 1smrD1 TYR 8 H -0.67 0.17 0.16 -0.55 8.29 7.40 1smrD1 TYR 8 HA -0.42 0.14 0.50 -0.75 4.56 4.03 1smrD1 TYR 8 HB2 -0.15 -0.01 0.15 -0.04 3.06 3.01 1smrD1 TYR 8 HB3 -0.11 0.09 0.03 -0.04 2.98 2.95 1smrD1 TYR 8 HD2 -0.08 0.10 -0.13 -0.04 7.15 6.99 1smrD1 TYR 8 HE2 -0.04 0.00 -0.02 -0.04 6.85 6.75 1smrD1 SER 9 H -0.15 0.15 0.01 -0.55 8.46 7.93 1smrD1 SER 9 HA -0.23 0.20 0.58 -0.75 4.49 4.28 1smrD1 SER 9 HB2 0.03 0.02 0.06 -0.04 3.95 4.03 1smrD1 SER 9 HB3 0.03 0.03 0.02 -0.04 3.93 3.97