============================================================================= 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 4.183 3.368 4.177 -99.200 -91.000 TYR 11 0.840 -0.968 -1.105 0.282 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1xgbA10 GLU 1 HA -0.04 -0.08 0.15 -0.75 4.29 3.57 1xgbA10 GLU 1 HB2 -0.12 -0.07 -0.10 -0.04 2.09 1.76 1xgbA10 GLU 1 HB3 -0.06 0.04 0.02 -0.04 1.99 1.94 1xgbA10 GLU 1 HG2 0.07 -0.34 0.14 -0.04 2.34 2.16 1xgbA10 GLU 1 HG3 0.04 0.02 0.04 -0.04 2.34 2.41 1xgbA10 CYS 2 H -0.02 0.16 -0.03 -0.55 8.50 8.07 1xgbA10 CYS 2 HA 0.02 -0.00 0.47 -0.75 4.58 4.32 1xgbA10 CYS 2 HB2 0.00 0.02 0.07 -0.04 2.97 3.02 1xgbA10 CYS 2 HB3 0.01 0.01 -0.04 -0.04 2.97 2.90 1xgbA10 CYS 3 H 0.07 0.23 0.03 -0.55 8.50 8.27 1xgbA10 CYS 3 HA 0.26 -0.15 0.34 -0.75 4.58 4.27 1xgbA10 CYS 3 HB2 0.05 0.10 -0.04 -0.04 2.97 3.04 1xgbA10 CYS 3 HB3 0.07 -0.05 0.07 -0.04 2.97 3.02 1xgbA10 ASN 4 H 0.17 0.08 -0.36 -0.55 8.53 7.88 1xgbA10 ASN 4 HA 0.00 0.31 0.82 -0.75 4.76 5.14 1xgbA10 ASN 4 HB2 -0.16 -0.00 -0.04 -0.04 2.88 2.64 1xgbA10 ASN 4 HB3 -0.06 0.14 -0.01 -0.04 2.79 2.81 1xgbA10 ASN 4 HD21 -0.46 0.04 -0.17 -0.04 7.03 6.40 1xgbA10 ASN 4 HD22 -1.00 -0.07 0.11 -0.04 7.74 6.74 1xgbA10 PRO 5 HA 0.00 0.12 0.39 -0.51 4.44 4.45 1xgbA10 PRO 5 HB2 0.03 0.08 -0.01 -0.04 2.28 2.33 1xgbA10 PRO 5 HB3 0.01 0.05 0.09 -0.04 2.02 2.13 1xgbA10 PRO 5 HG2 0.06 0.05 0.03 -0.04 2.03 2.12 1xgbA10 PRO 5 HG3 0.03 0.07 0.07 -0.04 2.03 2.16 1xgbA10 PRO 5 HD2 0.19 -0.10 0.06 -0.04 3.68 3.79 1xgbA10 PRO 5 HD3 0.02 0.20 0.43 -0.04 3.65 4.26 1xgbA10 ALA 6 H 0.17 0.00 -0.31 -0.55 8.40 7.72 1xgbA10 ALA 6 HA 0.07 0.30 0.45 -0.75 4.34 4.41 1xgbA10 ALA 6 HB3 0.04 0.04 -0.02 -0.04 1.41 1.44 1xgbA10 CYS 7 H 0.24 -0.03 -0.31 -0.55 8.50 7.85 1xgbA10 CYS 7 HA -0.15 -0.21 0.33 -0.75 4.58 3.80 1xgbA10 CYS 7 HB2 0.02 0.14 -0.27 -0.04 2.97 2.83 1xgbA10 CYS 7 HB3 -0.02 0.09 0.23 -0.04 2.97 3.23 1xgbA10 GLY 8 H 0.19 0.00 -0.34 -0.55 8.43 7.73 1xgbA10 GLY 8 HA2 -0.01 0.17 0.33 -0.51 4.01 3.99 1xgbA10 GLY 8 HA3 0.06 0.03 0.25 -0.51 4.01 3.84 1xgbA10 ARG 9 H -0.80 0.05 -0.15 -0.55 8.46 7.00 1xgbA10 ARG 9 HA -0.12 0.22 0.63 -0.75 4.34 4.32 1xgbA10 ARG 9 HB2 -0.17 -0.00 -0.09 -0.04 1.90 1.59 1xgbA10 ARG 9 HB3 -0.04 0.05 0.10 -0.04 1.80 1.87 1xgbA10 ARG 9 HG2 0.11 -0.12 -0.06 -0.04 1.67 1.55 1xgbA10 ARG 9 HG3 0.13 0.03 -0.03 -0.04 1.67 1.76 1xgbA10 ARG 9 HD2 0.04 -0.00 -0.07 -0.04 3.22 3.15 1xgbA10 ARG 9 HD3 0.01 0.04 -0.04 -0.04 3.22 3.19 1xgbA10 HIS 10 H -0.46 0.04 -1.28 -0.55 8.41 6.16 1xgbA10 HIS 10 HA -0.25 -0.09 0.33 -0.75 4.63 3.87 1xgbA10 HIS 10 HB2 -0.12 0.04 -0.03 -0.04 3.26 3.12 1xgbA10 HIS 10 HB3 -0.14 0.12 -0.34 -0.04 3.20 2.81 1xgbA10 HIS 10 HD2 -0.05 -0.03 0.01 -0.04 6.97 6.86 1xgbA10 HIS 10 HE1 -0.02 -0.04 -0.02 -0.04 7.75 7.63 1xgbA10 TYR 11 H -0.46 -0.19 0.04 -0.55 8.29 7.13 1xgbA10 TYR 11 HA -0.11 0.18 0.47 -0.75 4.56 4.35 1xgbA10 TYR 11 HB2 -0.06 -0.19 -0.14 -0.04 3.06 2.63 1xgbA10 TYR 11 HB3 -0.05 0.18 -0.04 -0.04 2.98 3.02 1xgbA10 TYR 11 HD2 -0.02 -0.10 -0.08 -0.04 7.15 6.91 1xgbA10 TYR 11 HE2 -0.00 -0.08 -0.20 -0.04 6.85 6.53 1xgbA10 SER 12 H 0.03 0.14 0.15 -0.55 8.46 8.23 1xgbA10 SER 12 HA -0.10 0.04 0.81 -0.75 4.49 4.48 1xgbA10 SER 12 HB2 -0.01 0.03 0.20 -0.04 3.95 4.12 1xgbA10 SER 12 HB3 -0.02 -0.03 0.03 -0.04 3.93 3.87 1xgbA10 CYS 13 H -0.02 0.12 0.02 -0.55 8.50 8.07 1xgbA10 CYS 13 HA 0.00 0.11 -0.21 -0.75 4.58 3.73 1xgbA10 CYS 13 HB2 0.01 -0.12 0.07 -0.04 2.97 2.88 1xgbA10 CYS 13 HB3 0.00 0.03 0.06 -0.04 2.97 3.02