============================================================================= 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. HIS 9 0.900 -5.831 -2.798 -1.096 -99.200 -91.000 TYR 10 0.840 2.592 2.287 -5.690 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2frbA20 GLU 1 HA -0.01 -0.11 0.17 -0.75 4.29 3.59 2frbA20 GLU 1 HB2 -0.00 0.00 0.05 -0.04 2.09 2.10 2frbA20 GLU 1 HB3 0.00 -0.04 -0.06 -0.04 1.99 1.85 2frbA20 GLU 1 HG2 -0.00 -0.01 0.00 -0.04 2.34 2.29 2frbA20 GLU 1 HG3 -0.01 0.00 0.03 -0.04 2.34 2.32 2frbA20 CYS 2 H -0.00 0.08 -0.11 -0.55 8.50 7.92 2frbA20 CYS 2 HA 0.04 -0.06 0.35 -0.75 4.58 4.16 2frbA20 CYS 2 HB2 0.00 0.14 -0.39 -0.04 2.97 2.69 2frbA20 CYS 2 HB3 0.04 -0.13 0.08 -0.04 2.97 2.92 2frbA20 CYS 3 H 0.07 0.13 0.08 -0.55 8.50 8.23 2frbA20 CYS 3 HA 0.01 0.56 0.79 -0.75 4.58 5.19 2frbA20 CYS 3 HB2 -0.00 -0.03 -0.16 -0.04 2.97 2.74 2frbA20 CYS 3 HB3 0.05 -0.02 0.09 -0.04 2.97 3.05 2frbA20 PRO 5 HA -0.50 -0.01 0.23 -0.51 4.44 3.65 2frbA20 PRO 5 HB2 -0.18 0.02 0.06 -0.04 2.28 2.13 2frbA20 PRO 5 HB3 -0.40 0.03 0.09 -0.04 2.02 1.70 2frbA20 PRO 5 HG2 -0.12 0.01 0.02 -0.04 2.03 1.89 2frbA20 PRO 5 HG3 -0.19 0.03 0.06 -0.04 2.03 1.88 2frbA20 PRO 5 HD2 -0.09 -0.01 0.17 -0.04 3.68 3.71 2frbA20 PRO 5 HD3 -0.16 0.08 0.44 -0.04 3.65 3.97 2frbA20 ALA 6 H -0.05 0.23 0.09 -0.55 8.40 8.12 2frbA20 ALA 6 HA -0.03 0.24 0.83 -0.75 4.34 4.62 2frbA20 ALA 6 HB3 -0.02 0.02 0.08 -0.04 1.41 1.45 2frbA20 CYS 7 H 0.02 0.06 -0.23 -0.55 8.50 7.81 2frbA20 CYS 7 HA 0.05 0.19 0.55 -0.75 4.58 4.61 2frbA20 CYS 7 HB2 0.16 -0.06 0.01 -0.04 2.97 3.04 2frbA20 CYS 7 HB3 0.12 0.00 -0.17 -0.04 2.97 2.88 2frbA20 GLY 8 H 0.02 0.18 -0.35 -0.55 8.43 7.73 2frbA20 GLY 8 HA2 0.01 0.10 0.19 -0.51 4.01 3.80 2frbA20 GLY 8 HA3 0.03 0.15 0.88 -0.51 4.01 4.57 2frbA20 ARG 9 H 0.02 0.20 0.10 -0.55 8.46 8.22 2frbA20 ARG 9 HA 0.02 0.27 0.98 -0.75 4.34 4.86 2frbA20 ARG 9 HB2 -0.05 0.04 0.16 -0.04 1.90 2.00 2frbA20 ARG 9 HB3 -0.03 0.02 -0.02 -0.04 1.80 1.73 2frbA20 ARG 9 HG2 -0.08 -0.05 0.02 -0.04 1.67 1.53 2frbA20 ARG 9 HG3 -0.24 0.05 -0.23 -0.04 1.67 1.21 2frbA20 ARG 9 HD2 -0.11 0.01 -0.01 -0.04 3.22 3.07 2frbA20 ARG 9 HD3 -0.06 0.00 -0.01 -0.04 3.22 3.12 2frbA20 HIS 10 H 0.13 0.07 -0.18 -0.55 8.41 7.88 2frbA20 HIS 10 HA 0.04 0.28 0.80 -0.75 4.63 4.99 2frbA20 HIS 10 HB2 0.03 -0.05 0.02 -0.04 3.26 3.23 2frbA20 HIS 10 HB3 0.03 0.05 0.09 -0.04 3.20 3.32 2frbA20 HIS 10 HD2 0.01 0.06 0.02 -0.04 6.97 7.02 2frbA20 HIS 10 HE1 0.01 -0.01 -0.01 -0.04 7.75 7.69 2frbA20 TYR 11 H 0.23 0.05 -0.56 -0.55 8.29 7.45 2frbA20 TYR 11 HA 0.04 -0.07 0.24 -0.75 4.56 4.01 2frbA20 TYR 11 HB2 0.02 -0.05 -0.04 -0.04 3.06 2.95 2frbA20 TYR 11 HB3 0.03 0.04 0.00 -0.04 2.98 3.01 2frbA20 TYR 11 HD2 0.02 -0.08 -0.05 -0.04 7.15 6.99 2frbA20 TYR 11 HE2 0.01 -0.13 -0.19 -0.04 6.85 6.50 2frbA20 SER 12 H -0.08 0.15 0.22 -0.55 8.46 8.21 2frbA20 SER 12 HA -0.20 0.18 0.96 -0.75 4.49 4.68 2frbA20 SER 12 HB2 -0.07 0.02 0.02 -0.04 3.95 3.88 2frbA20 SER 12 HB3 -0.07 0.04 0.11 -0.04 3.93 3.97 2frbA20 CYS 13 H -0.16 0.07 0.06 -0.55 8.50 7.93 2frbA20 CYS 13 HA -0.11 0.03 0.21 -0.75 4.58 3.96 2frbA20 CYS 13 HB2 -0.07 -0.03 -0.03 -0.04 2.97 2.80 2frbA20 CYS 13 HB3 -0.11 0.32 -0.33 -0.04 2.97 2.82