============================================================================= 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 31.949 -9.087 19.954 -99.200 -91.000 TYR 10 0.840 43.124 -10.882 11.701 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1hy2E1 CYS 2 HA 0.00 -0.12 0.21 -0.75 4.58 3.92 1hy2E1 CYS 2 HB2 -0.03 0.05 0.02 -0.04 2.97 2.97 1hy2E1 CYS 2 HB3 -0.08 0.03 -0.02 -0.04 2.97 2.85 1hy2E1 CYS 3 H 0.03 0.09 0.06 -0.55 8.50 8.14 1hy2E1 CYS 3 HA 0.02 0.21 0.83 -0.75 4.58 4.89 1hy2E1 CYS 3 HB2 0.03 -0.01 0.04 -0.04 2.97 2.99 1hy2E1 CYS 3 HB3 0.03 0.01 0.18 -0.04 2.97 3.14 1hy2E1 HIS 4 H 0.08 0.16 -0.03 -0.55 8.41 8.07 1hy2E1 HIS 4 HA -0.01 0.30 0.86 -0.75 4.63 5.03 1hy2E1 HIS 4 HB2 -0.01 0.08 -0.06 -0.04 3.26 3.24 1hy2E1 HIS 4 HB3 -0.02 -0.08 0.09 -0.04 3.20 3.15 1hy2E1 HIS 4 HD2 -0.01 0.05 0.03 -0.04 6.97 7.00 1hy2E1 HIS 4 HE1 -0.01 0.06 0.01 -0.04 7.75 7.76 1hy2E1 PRO 5 HA -0.01 0.14 0.39 -0.51 4.44 4.44 1hy2E1 PRO 5 HB2 -0.05 0.00 0.04 -0.04 2.28 2.23 1hy2E1 PRO 5 HB3 -0.04 0.09 0.09 -0.04 2.02 2.12 1hy2E1 PRO 5 HG2 -0.19 0.06 0.08 -0.04 2.03 1.94 1hy2E1 PRO 5 HG3 -0.11 0.13 0.08 -0.04 2.03 2.09 1hy2E1 PRO 5 HD2 -1.11 0.09 0.21 -0.04 3.68 2.83 1hy2E1 PRO 5 HD3 -0.32 0.23 0.20 -0.04 3.65 3.72 1hy2E1 GLN 6 H 0.83 0.06 -0.39 -0.55 8.47 8.43 1hy2E1 GLN 6 HA 0.07 0.14 0.44 -0.75 4.36 4.25 1hy2E1 GLN 6 HB2 0.05 -0.01 0.07 -0.04 2.15 2.21 1hy2E1 GLN 6 HB3 -0.10 -0.01 0.00 -0.04 2.02 1.88 1hy2E1 GLN 6 HG2 -0.03 0.03 -0.06 -0.04 2.40 2.30 1hy2E1 GLN 6 HG3 0.01 0.02 0.08 -0.04 2.39 2.45 1hy2E1 GLN 6 HE21 -0.06 0.00 -0.01 -0.04 6.97 6.86 1hy2E1 GLN 6 HE22 -0.05 0.01 -0.02 -0.04 7.69 7.59 1hy2E1 CYS 7 H 0.07 0.28 -0.12 -0.55 8.50 8.18 1hy2E1 CYS 7 HA -0.01 0.19 0.71 -0.75 4.58 4.72 1hy2E1 CYS 7 HB2 -0.02 0.05 0.17 -0.04 2.97 3.14 1hy2E1 CYS 7 HB3 -0.02 -0.01 0.07 -0.04 2.97 2.97 1hy2E1 GLY 8 H 0.00 0.32 -0.64 -0.55 8.43 7.57 1hy2E1 GLY 8 HA2 -0.03 0.07 0.19 -0.51 4.01 3.73 1hy2E1 GLY 8 HA3 -0.06 0.12 0.58 -0.51 4.01 4.14 1hy2E1 ALA 9 H -0.03 0.10 -0.24 -0.55 8.40 7.69 1hy2E1 ALA 9 HA -0.18 0.07 0.19 -0.75 4.34 3.67 1hy2E1 ALA 9 HB3 -0.03 -0.04 -0.40 -0.04 1.41 0.90 1hy2E1 ALA 10 H -0.35 0.17 0.21 -0.55 8.40 7.89 1hy2E1 ALA 10 HA 0.01 0.16 0.81 -0.75 4.34 4.56 1hy2E1 ALA 10 HB3 -0.01 -0.00 0.10 -0.04 1.41 1.45 1hy2E1 TYR 11 H 0.02 0.05 -0.16 -0.55 8.29 7.66 1hy2E1 TYR 11 HA -0.00 0.22 0.84 -0.75 4.56 4.87 1hy2E1 TYR 11 HB2 0.00 0.06 -0.03 -0.04 3.06 3.05 1hy2E1 TYR 11 HB3 0.00 -0.10 0.12 -0.04 2.98 2.96 1hy2E1 TYR 11 HD2 0.00 0.21 -0.46 -0.04 7.15 6.87 1hy2E1 TYR 11 HE2 0.00 0.02 -0.04 -0.04 6.85 6.79 1hy2E1 SER 12 H 0.12 0.21 0.08 -0.55 8.46 8.31 1hy2E1 SER 12 HA 0.05 0.18 0.93 -0.75 4.49 4.89 1hy2E1 SER 12 HB2 0.02 0.00 0.01 -0.04 3.95 3.94 1hy2E1 SER 12 HB3 0.03 0.05 -0.07 -0.04 3.93 3.90 1hy2E1 CYS 13 H 0.03 0.23 -0.02 -0.55 8.50 8.20 1hy2E1 CYS 13 HA 0.04 0.22 0.57 -0.75 4.58 4.65 1hy2E1 CYS 13 HB2 0.02 0.04 0.09 -0.04 2.97 3.08 1hy2E1 CYS 13 HB3 0.03 0.02 0.06 -0.04 2.97 3.03