============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 2 rings ring int. center anis. iso. TYR 5 0.840 94.682 44.489 -0.147 -99.200 -91.000 PHE 8 1.000 99.573 32.847 -2.906 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1nrqR1 PRO 40 HA -0.01 -0.02 0.04 -0.51 4.44 3.94 1nrqR1 PRO 40 HB2 -0.02 0.00 0.01 -0.04 2.28 2.24 1nrqR1 PRO 40 HB3 -0.01 -0.03 0.01 -0.04 2.02 1.95 1nrqR1 PRO 40 HG2 -0.01 -0.01 0.00 -0.04 2.03 1.97 1nrqR1 PRO 40 HG3 -0.01 -0.03 0.00 -0.04 2.03 1.96 1nrqR1 PRO 40 HD2 -0.00 0.01 -0.00 -0.04 3.68 3.64 1nrqR1 PRO 40 HD3 -0.00 -0.02 -0.00 -0.04 3.65 3.58 1nrqR1 SER 42 HA -0.03 -0.01 0.41 -0.75 4.49 4.11 1nrqR1 SER 42 HB2 -0.02 -0.02 -2.27 -0.04 3.95 1.60 1nrqR1 SER 42 HB3 -0.01 -0.06 -0.29 -0.04 3.93 3.53 1nrqR1 TYR 52 H 0.18 0.32 0.13 -0.55 8.29 8.36 1nrqR1 TYR 52 HA 0.01 0.06 0.85 -0.75 4.56 4.72 1nrqR1 TYR 52 HB2 0.01 0.03 0.05 -0.04 3.06 3.11 1nrqR1 TYR 52 HB3 0.02 0.03 -0.11 -0.04 2.98 2.87 1nrqR1 TYR 52 HD2 0.01 0.02 -0.19 -0.04 7.15 6.95 1nrqR1 TYR 52 HE2 0.01 -0.04 -0.05 -0.04 6.85 6.74 1nrqR1 GLU 53 H 0.05 0.05 0.07 -0.55 8.60 8.23 1nrqR1 GLU 53 HA 0.03 0.06 0.24 -0.75 4.29 3.87 1nrqR1 PRO 54 HA -0.16 0.11 0.52 -0.51 4.44 4.40 1nrqR1 PRO 54 HB2 -0.21 0.01 -0.07 -0.04 2.28 1.98 1nrqR1 PRO 54 HB3 -0.29 0.03 0.08 -0.04 2.02 1.80 1nrqR1 PRO 54 HG2 0.11 0.01 0.10 -0.04 2.03 2.20 1nrqR1 PRO 54 HG3 -0.01 0.03 0.09 -0.04 2.03 2.10 1nrqR1 PRO 54 HD2 0.07 0.06 0.21 -0.04 3.68 3.97 1nrqR1 PRO 54 HD3 0.01 0.12 0.19 -0.04 3.65 3.93 1nrqR1 PHE 55 H -0.22 0.18 0.13 -0.55 8.34 7.87 1nrqR1 PHE 55 HA 0.01 0.03 0.21 -0.75 4.62 4.12 1nrqR1 PHE 55 HB2 0.02 0.29 0.39 -0.04 3.15 3.81 1nrqR1 PHE 55 HB3 0.01 -0.05 0.09 -0.04 3.06 3.07 1nrqR1 PHE 55 HD2 0.01 0.13 -0.11 -0.04 7.28 7.28 1nrqR1 PHE 55 HE2 0.01 -0.02 -0.04 -0.04 7.38 7.29 1nrqR1 PHE 55 HZ 0.01 -0.02 -0.03 -0.04 7.32 7.23