============================================================================= 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 4.548 9.157 11.988 -99.200 -91.000 TYR 10 0.840 -2.668 15.323 -0.009 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1hy2G1 CYS 2 HA 0.02 -0.13 0.22 -0.75 4.58 3.94 1hy2G1 CYS 2 HB2 0.01 0.01 0.05 -0.04 2.97 3.00 1hy2G1 CYS 2 HB3 0.01 0.03 0.05 -0.04 2.97 3.01 1hy2G1 CYS 3 H 0.05 0.10 0.03 -0.55 8.50 8.13 1hy2G1 CYS 3 HA 0.03 0.28 0.85 -0.75 4.58 4.99 1hy2G1 CYS 3 HB2 0.03 -0.03 0.08 -0.04 2.97 3.01 1hy2G1 CYS 3 HB3 0.03 -0.02 0.19 -0.04 2.97 3.12 1hy2G1 HIS 4 H 0.11 0.20 -0.27 -0.55 8.41 7.91 1hy2G1 HIS 4 HA 0.01 0.27 0.80 -0.75 4.63 4.96 1hy2G1 HIS 4 HB2 0.01 0.07 -0.12 -0.04 3.26 3.17 1hy2G1 HIS 4 HB3 0.00 -0.10 0.05 -0.04 3.20 3.12 1hy2G1 HIS 4 HD2 0.00 0.04 0.01 -0.04 6.97 6.98 1hy2G1 HIS 4 HE1 0.00 0.04 -0.01 -0.04 7.75 7.74 1hy2G1 PRO 5 HA 0.04 0.13 0.27 -0.51 4.44 4.36 1hy2G1 PRO 5 HB2 0.00 -0.01 0.00 -0.04 2.28 2.24 1hy2G1 PRO 5 HB3 -0.00 0.08 0.03 -0.04 2.02 2.09 1hy2G1 PRO 5 HG2 -0.16 0.04 0.03 -0.04 2.03 1.90 1hy2G1 PRO 5 HG3 -0.08 0.10 -0.02 -0.04 2.03 2.00 1hy2G1 PRO 5 HD2 -1.07 0.08 0.16 -0.04 3.68 2.81 1hy2G1 PRO 5 HD3 -0.29 0.23 0.13 -0.04 3.65 3.68 1hy2G1 GLN 6 H 0.70 0.03 -0.44 -0.55 8.47 8.21 1hy2G1 GLN 6 HA 0.08 0.14 0.49 -0.75 4.36 4.32 1hy2G1 GLN 6 HB2 0.05 -0.01 0.05 -0.04 2.15 2.21 1hy2G1 GLN 6 HB3 -0.08 -0.03 0.05 -0.04 2.02 1.92 1hy2G1 GLN 6 HG2 -0.01 0.03 -0.17 -0.04 2.40 2.21 1hy2G1 GLN 6 HG3 0.01 0.02 0.04 -0.04 2.39 2.42 1hy2G1 GLN 6 HE21 -0.05 -0.00 -0.02 -0.04 6.97 6.86 1hy2G1 GLN 6 HE22 -0.04 0.01 -0.05 -0.04 7.69 7.57 1hy2G1 CYS 7 H 0.07 0.14 -0.05 -0.55 8.50 8.11 1hy2G1 CYS 7 HA 0.01 0.09 0.41 -0.75 4.58 4.33 1hy2G1 CYS 7 HB2 0.01 0.06 0.18 -0.04 2.97 3.18 1hy2G1 CYS 7 HB3 -0.00 -0.04 0.10 -0.04 2.97 3.00 1hy2G1 GLY 8 H 0.04 0.48 -1.03 -0.55 8.43 7.36 1hy2G1 GLY 8 HA2 0.02 0.05 0.28 -0.51 4.01 3.84 1hy2G1 GLY 8 HA3 0.01 -0.01 0.40 -0.51 4.01 3.90 1hy2G1 ALA 9 H 0.04 0.02 -0.45 -0.55 8.40 7.47 1hy2G1 ALA 9 HA 0.01 0.11 0.14 -0.75 4.34 3.85 1hy2G1 ALA 9 HB3 0.04 0.02 -0.47 -0.04 1.41 0.95 1hy2G1 ALA 10 H -0.01 0.11 0.11 -0.55 8.40 8.05 1hy2G1 ALA 10 HA -0.04 0.21 0.90 -0.75 4.34 4.66 1hy2G1 ALA 10 HB3 -0.27 -0.02 0.10 -0.04 1.41 1.18 1hy2G1 TYR 11 H 0.02 0.11 0.14 -0.55 8.29 8.00 1hy2G1 TYR 11 HA -0.01 0.22 0.88 -0.75 4.56 4.90 1hy2G1 TYR 11 HB2 -0.00 0.07 0.09 -0.04 3.06 3.17 1hy2G1 TYR 11 HB3 -0.00 -0.21 0.20 -0.04 2.98 2.92 1hy2G1 TYR 11 HD2 -0.00 0.18 -0.19 -0.04 7.15 7.10 1hy2G1 TYR 11 HE2 -0.00 0.01 -0.04 -0.04 6.85 6.78 1hy2G1 SER 12 H 0.10 0.05 0.10 -0.55 8.46 8.17 1hy2G1 SER 12 HA 0.03 0.14 0.41 -0.75 4.49 4.32 1hy2G1 SER 12 HB2 0.01 -0.12 0.16 -0.04 3.95 3.96 1hy2G1 SER 12 HB3 -0.00 0.04 0.11 -0.04 3.93 4.03 1hy2G1 CYS 13 H 0.01 0.10 0.06 -0.55 8.50 8.13 1hy2G1 CYS 13 HA 0.03 0.17 0.40 -0.75 4.58 4.42 1hy2G1 CYS 13 HB2 0.01 0.02 0.01 -0.04 2.97 2.97 1hy2G1 CYS 13 HB3 0.02 -0.01 0.07 -0.04 2.97 3.01