============================================================================= 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 10 0.900 -1.170 8.124 1.544 -99.200 -91.000 TYR 11 0.840 -8.287 1.784 4.553 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1xgcA22 GLU 1 HA -0.01 0.05 0.16 -0.75 4.29 3.74 1xgcA22 GLU 1 HB2 -0.00 -0.17 -0.02 -0.04 2.09 1.85 1xgcA22 GLU 1 HB3 -0.00 0.04 -0.05 -0.04 1.99 1.94 1xgcA22 GLU 1 HG2 -0.01 0.02 0.01 -0.04 2.34 2.32 1xgcA22 GLU 1 HG3 -0.01 0.03 0.03 -0.04 2.34 2.35 1xgcA22 CYS 2 H -0.00 -0.11 0.00 -0.55 8.50 7.84 1xgcA22 CYS 2 HA 0.00 0.18 0.63 -0.75 4.58 4.63 1xgcA22 CYS 2 HB2 0.00 0.04 0.01 -0.04 2.97 2.99 1xgcA22 CYS 2 HB3 0.00 0.10 -0.12 -0.04 2.97 2.92 1xgcA22 CYS 3 H 0.00 -0.02 0.21 -0.55 8.50 8.15 1xgcA22 CYS 3 HA 0.01 0.23 0.81 -0.75 4.58 4.88 1xgcA22 CYS 3 HB2 0.01 0.05 0.09 -0.04 2.97 3.07 1xgcA22 CYS 3 HB3 0.01 0.05 0.08 -0.04 2.97 3.07 1xgcA22 ASN 4 H -0.00 -0.04 0.12 -0.55 8.53 8.06 1xgcA22 ASN 4 HA -0.01 -0.16 0.84 -0.75 4.76 4.69 1xgcA22 ASN 4 HB2 -0.00 0.05 -0.08 -0.04 2.88 2.81 1xgcA22 ASN 4 HB3 -0.01 0.06 0.15 -0.04 2.79 2.95 1xgcA22 ASN 4 HD21 -0.04 0.01 0.13 -0.04 7.03 7.10 1xgcA22 ASN 4 HD22 -0.06 0.06 -0.02 -0.04 7.74 7.67 1xgcA22 PRO 5 HA -0.02 0.27 0.75 -0.51 4.44 4.93 1xgcA22 PRO 5 HB2 -0.01 0.03 -0.04 -0.04 2.28 2.21 1xgcA22 PRO 5 HB3 -0.01 0.19 0.01 -0.04 2.02 2.17 1xgcA22 PRO 5 HG2 0.01 -0.18 -0.04 -0.04 2.03 1.77 1xgcA22 PRO 5 HG3 0.00 0.19 -0.23 -0.04 2.03 1.95 1xgcA22 PRO 5 HD2 0.01 -0.02 -0.32 -0.04 3.68 3.31 1xgcA22 PRO 5 HD3 0.00 -0.10 -0.54 -0.04 3.65 2.98 1xgcA22 ALA 6 H -0.00 -0.00 0.03 -0.55 8.40 7.88 1xgcA22 ALA 6 HA -0.06 0.52 0.13 -0.75 4.34 4.17 1xgcA22 ALA 6 HB3 -0.02 0.03 -0.02 -0.04 1.41 1.36 1xgcA22 CYS 7 H 0.01 0.16 0.06 -0.55 8.50 8.19 1xgcA22 CYS 7 HA 0.05 0.31 0.41 -0.75 4.58 4.60 1xgcA22 CYS 7 HB2 0.10 -0.25 -0.04 -0.04 2.97 2.75 1xgcA22 CYS 7 HB3 0.17 0.03 -0.07 -0.04 2.97 3.05 1xgcA22 GLY 8 H 0.06 -0.16 -0.41 -0.55 8.43 7.38 1xgcA22 GLY 8 HA2 0.06 0.01 0.19 -0.51 4.01 3.75 1xgcA22 GLY 8 HA3 0.14 0.15 0.45 -0.51 4.01 4.23 1xgcA22 ARG 9 H 0.03 -0.22 -0.31 -0.55 8.46 7.40 1xgcA22 ARG 9 HA -0.05 -0.06 0.28 -0.75 4.34 3.76 1xgcA22 ARG 9 HB2 -0.06 -0.08 -0.13 -0.04 1.90 1.59 1xgcA22 ARG 9 HB3 -0.15 0.22 0.09 -0.04 1.80 1.92 1xgcA22 ARG 9 HG2 -0.16 0.04 -0.03 -0.04 1.67 1.49 1xgcA22 ARG 9 HG3 -0.07 -0.03 -0.02 -0.04 1.67 1.51 1xgcA22 ARG 9 HD2 -0.05 -0.03 -0.03 -0.04 3.22 3.07 1xgcA22 ARG 9 HD3 -0.08 0.02 0.01 -0.04 3.22 3.13 1xgcA22 HIS 10 H 0.05 0.18 0.03 -0.55 8.41 8.13 1xgcA22 HIS 10 HA 0.05 0.09 0.50 -0.75 4.63 4.51 1xgcA22 HIS 10 HB2 0.06 -0.08 -0.11 -0.04 3.26 3.10 1xgcA22 HIS 10 HB3 0.06 -0.06 -0.06 -0.04 3.20 3.10 1xgcA22 HIS 10 HD2 0.02 -0.10 0.06 -0.04 6.97 6.90 1xgcA22 HIS 10 HE1 0.01 -0.07 0.05 -0.04 7.75 7.70 1xgcA22 TYR 11 H 0.19 0.28 -0.20 -0.55 8.29 8.01 1xgcA22 TYR 11 HA 0.03 0.15 0.49 -0.75 4.56 4.47 1xgcA22 TYR 11 HB2 0.04 0.18 -0.14 -0.04 3.06 3.11 1xgcA22 TYR 11 HB3 0.04 -0.14 -0.10 -0.04 2.98 2.74 1xgcA22 TYR 11 HD2 0.02 -0.01 -0.05 -0.04 7.15 7.07 1xgcA22 TYR 11 HE2 0.01 0.01 -0.02 -0.04 6.85 6.82 1xgcA22 SER 12 H 0.20 0.16 -0.22 -0.55 8.46 8.06 1xgcA22 SER 12 HA -0.05 -0.39 0.19 -0.75 4.49 3.49 1xgcA22 SER 12 HB2 -0.64 0.02 -0.20 -0.04 3.95 3.09 1xgcA22 SER 12 HB3 -0.18 0.05 -0.05 -0.04 3.93 3.70 1xgcA22 CYS 13 H 0.04 0.08 0.19 -0.55 8.50 8.26 1xgcA22 CYS 13 HA 0.09 0.25 0.63 -0.75 4.58 4.80 1xgcA22 CYS 13 HB2 0.04 0.11 0.16 -0.04 2.97 3.24 1xgcA22 CYS 13 HB3 0.04 0.04 0.07 -0.04 2.97 3.08