============================================================================= 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 3 0.900 29.753 9.805 27.422 -99.200 -91.000 TYR 10 0.840 35.946 18.710 38.026 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1hy2H1 CYS 2 HA 0.03 -0.13 0.22 -0.75 4.58 3.95 1hy2H1 CYS 2 HB2 0.02 0.04 0.01 -0.04 2.97 3.00 1hy2H1 CYS 2 HB3 0.02 0.04 -0.00 -0.04 2.97 2.98 1hy2H1 CYS 3 H 0.05 0.09 0.06 -0.55 8.50 8.16 1hy2H1 CYS 3 HA 0.03 0.26 0.91 -0.75 4.58 5.04 1hy2H1 CYS 3 HB2 0.04 -0.01 0.08 -0.04 2.97 3.03 1hy2H1 CYS 3 HB3 0.03 -0.05 0.23 -0.04 2.97 3.14 1hy2H1 HIS 4 H 0.10 0.17 -0.07 -0.55 8.41 8.07 1hy2H1 HIS 4 HA 0.00 0.29 0.89 -0.75 4.63 5.06 1hy2H1 HIS 4 HB2 0.00 0.06 -0.05 -0.04 3.26 3.23 1hy2H1 HIS 4 HB3 -0.00 -0.09 0.08 -0.04 3.20 3.15 1hy2H1 HIS 4 HD2 0.00 0.04 0.03 -0.04 6.97 7.01 1hy2H1 HIS 4 HE1 -0.00 0.05 0.01 -0.04 7.75 7.76 1hy2H1 PRO 5 HA -0.03 0.20 0.34 -0.51 4.44 4.44 1hy2H1 PRO 5 HB2 -0.08 0.00 0.01 -0.04 2.28 2.17 1hy2H1 PRO 5 HB3 -0.06 0.11 0.05 -0.04 2.02 2.07 1hy2H1 PRO 5 HG2 -0.23 0.05 0.06 -0.04 2.03 1.87 1hy2H1 PRO 5 HG3 -0.14 0.09 0.02 -0.04 2.03 1.97 1hy2H1 PRO 5 HD2 -1.38 0.08 0.19 -0.04 3.68 2.53 1hy2H1 PRO 5 HD3 -0.40 0.21 0.20 -0.04 3.65 3.62 1hy2H1 GLN 6 H 0.65 0.05 -0.37 -0.55 8.47 8.25 1hy2H1 GLN 6 HA 0.08 0.14 0.41 -0.75 4.36 4.23 1hy2H1 GLN 6 HB2 0.17 -0.01 0.06 -0.04 2.15 2.32 1hy2H1 GLN 6 HB3 0.03 -0.02 0.00 -0.04 2.02 1.99 1hy2H1 GLN 6 HG2 0.01 0.03 -0.12 -0.04 2.40 2.28 1hy2H1 GLN 6 HG3 0.03 0.02 0.05 -0.04 2.39 2.45 1hy2H1 GLN 6 HE21 -0.03 -0.00 -0.02 -0.04 6.97 6.88 1hy2H1 GLN 6 HE22 -0.02 0.02 -0.03 -0.04 7.69 7.61 1hy2H1 CYS 7 H 0.11 0.19 -0.12 -0.55 8.50 8.14 1hy2H1 CYS 7 HA 0.02 0.16 0.63 -0.75 4.58 4.63 1hy2H1 CYS 7 HB2 0.02 0.06 0.16 -0.04 2.97 3.16 1hy2H1 CYS 7 HB3 0.01 -0.02 0.08 -0.04 2.97 3.00 1hy2H1 GLY 8 H 0.03 0.26 -0.66 -0.55 8.43 7.51 1hy2H1 GLY 8 HA2 -0.01 0.05 0.17 -0.51 4.01 3.71 1hy2H1 GLY 8 HA3 -0.00 0.17 0.77 -0.51 4.01 4.43 1hy2H1 ALA 9 H 0.01 0.12 -0.19 -0.55 8.40 7.79 1hy2H1 ALA 9 HA -0.01 0.08 0.31 -0.75 4.34 3.97 1hy2H1 ALA 9 HB3 -0.00 -0.01 -0.36 -0.04 1.41 1.01 1hy2H1 ALA 10 H -0.06 0.15 0.23 -0.55 8.40 8.18 1hy2H1 ALA 10 HA -0.20 0.08 0.43 -0.75 4.34 3.90 1hy2H1 ALA 10 HB3 -0.26 -0.00 0.09 -0.04 1.41 1.20 1hy2H1 TYR 11 H 0.01 0.18 -0.09 -0.55 8.29 7.84 1hy2H1 TYR 11 HA -0.01 0.15 0.71 -0.75 4.56 4.66 1hy2H1 TYR 11 HB2 -0.00 -0.02 -0.05 -0.04 3.06 2.95 1hy2H1 TYR 11 HB3 -0.01 0.04 0.02 -0.04 2.98 3.00 1hy2H1 TYR 11 HD2 -0.01 -0.02 -0.00 -0.04 7.15 7.08 1hy2H1 TYR 11 HE2 -0.00 -0.02 -0.02 -0.04 6.85 6.77 1hy2H1 SER 12 H 0.13 0.10 0.07 -0.55 8.46 8.22 1hy2H1 SER 12 HA 0.02 0.05 0.35 -0.75 4.49 4.17 1hy2H1 SER 12 HB2 0.02 0.03 0.03 -0.04 3.95 3.99 1hy2H1 SER 12 HB3 0.02 0.02 0.10 -0.04 3.93 4.03 1hy2H1 CYS 13 H 0.02 0.15 0.10 -0.55 8.50 8.22 1hy2H1 CYS 13 HA 0.03 0.17 0.26 -0.75 4.58 4.30 1hy2H1 CYS 13 HB2 0.02 -0.02 0.14 -0.04 2.97 3.07 1hy2H1 CYS 13 HB3 0.02 0.00 0.07 -0.04 2.97 3.03