============================================================================= 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 9 0.900 5.125 13.664 -7.089 -99.200 -91.000 TYR 10 0.840 2.607 14.045 -13.519 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1qs3A19 CYS 1 HA 0.05 -0.07 0.21 -0.75 4.58 4.01 1qs3A19 CYS 1 HB2 0.04 -0.11 -0.02 -0.04 2.97 2.84 1qs3A19 CYS 1 HB3 -0.02 0.04 0.01 -0.04 2.97 2.96 1qs3A19 ALA 2 H 0.05 0.07 0.08 -0.55 8.40 8.06 1qs3A19 ALA 2 HA 0.14 0.36 0.76 -0.75 4.34 4.84 1qs3A19 ALA 2 HB3 0.00 -0.02 0.09 -0.04 1.41 1.45 1qs3A19 ASN 3 H 0.05 -0.05 -0.27 -0.55 8.53 7.72 1qs3A19 ASN 3 HA 0.03 0.11 0.40 -0.75 4.76 4.54 1qs3A19 ASN 3 HB2 0.03 -0.01 -0.09 -0.04 2.88 2.78 1qs3A19 ASN 3 HB3 0.02 -0.00 -0.07 -0.04 2.79 2.70 1qs3A19 ASN 3 HD21 0.02 -0.01 -0.01 -0.04 7.03 6.98 1qs3A19 ASN 3 HD22 0.01 0.02 -0.01 -0.04 7.74 7.71 1qs3A19 PRO 4 HA 0.03 0.14 0.37 -0.51 4.44 4.47 1qs3A19 PRO 4 HB2 0.01 0.03 0.04 -0.04 2.28 2.32 1qs3A19 PRO 4 HB3 0.02 0.06 0.11 -0.04 2.02 2.17 1qs3A19 PRO 4 HG2 0.01 -0.06 0.13 -0.04 2.03 2.08 1qs3A19 PRO 4 HG3 0.01 0.06 0.09 -0.04 2.03 2.15 1qs3A19 PRO 4 HD2 0.02 0.07 0.19 -0.04 3.68 3.92 1qs3A19 PRO 4 HD3 0.02 0.20 0.19 -0.04 3.65 4.02 1qs3A19 ALA 5 H 0.02 0.12 -0.08 -0.55 8.40 7.91 1qs3A19 ALA 5 HA 0.02 0.16 0.68 -0.75 4.34 4.44 1qs3A19 ALA 5 HB3 0.01 0.00 0.09 -0.04 1.41 1.48 1qs3A19 CYS 6 H 0.04 0.31 -0.27 -0.55 8.50 8.03 1qs3A19 CYS 6 HA 0.04 0.10 0.55 -0.75 4.58 4.52 1qs3A19 CYS 6 HB2 0.05 -0.01 -0.01 -0.04 2.97 2.96 1qs3A19 CYS 6 HB3 0.04 -0.00 -0.18 -0.04 2.97 2.78 1qs3A19 GLY 7 H 0.09 0.30 0.14 -0.55 8.43 8.41 1qs3A19 GLY 7 HA2 0.02 0.05 0.35 -0.51 4.01 3.92 1qs3A19 GLY 7 HA3 0.12 0.09 0.34 -0.51 4.01 4.06 1qs3A19 ARG 8 H -0.18 0.15 0.08 -0.55 8.46 7.96 1qs3A19 ARG 8 HA -0.09 0.10 0.64 -0.75 4.34 4.24 1qs3A19 ARG 8 HB2 -0.18 -0.00 0.20 -0.04 1.90 1.88 1qs3A19 ARG 8 HB3 -0.13 0.03 0.06 -0.04 1.80 1.72 1qs3A19 ARG 8 HG2 -0.06 0.04 -0.02 -0.04 1.67 1.59 1qs3A19 ARG 8 HG3 -0.06 -0.04 -0.02 -0.04 1.67 1.50 1qs3A19 ARG 8 HD2 -0.06 0.01 0.01 -0.04 3.22 3.13 1qs3A19 ARG 8 HD3 -0.04 0.00 -0.01 -0.04 3.22 3.13 1qs3A19 HIS 9 H -0.02 0.26 0.05 -0.55 8.41 8.15 1qs3A19 HIS 9 HA -0.24 0.09 0.74 -0.75 4.63 4.47 1qs3A19 HIS 9 HB2 0.00 0.20 0.04 -0.04 3.26 3.47 1qs3A19 HIS 9 HB3 -0.16 0.01 -0.04 -0.04 3.20 2.97 1qs3A19 HIS 9 HD2 0.00 -0.05 -0.32 -0.04 6.97 6.56 1qs3A19 HIS 9 HE1 -0.02 -0.05 -0.03 -0.04 7.75 7.61 1qs3A19 TYR 10 H 0.15 0.46 0.15 -0.55 8.29 8.50 1qs3A19 TYR 10 HA 0.04 0.04 0.80 -0.75 4.56 4.68 1qs3A19 TYR 10 HB2 0.04 0.05 -0.14 -0.04 3.06 2.97 1qs3A19 TYR 10 HB3 0.02 -0.02 -0.03 -0.04 2.98 2.91 1qs3A19 TYR 10 HD2 0.03 0.03 -0.14 -0.04 7.15 7.03 1qs3A19 TYR 10 HE2 0.01 -0.01 -0.05 -0.04 6.85 6.75 1qs3A19 SER 11 H 0.09 0.11 0.02 -0.55 8.46 8.13 1qs3A19 SER 11 HA 0.06 0.23 0.49 -0.75 4.49 4.51 1qs3A19 SER 11 HB2 0.04 0.11 -0.18 -0.04 3.95 3.88 1qs3A19 SER 11 HB3 0.02 -0.03 -0.02 -0.04 3.93 3.86