============================================================================= 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 7.424 12.255 -4.265 -99.200 -91.000 TYR 10 0.840 10.685 6.166 -12.026 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1qs3A12 CYS 1 HA -0.02 -0.10 0.21 -0.75 4.58 3.92 1qs3A12 CYS 1 HB2 -0.00 -0.07 -0.05 -0.04 2.97 2.81 1qs3A12 CYS 1 HB3 -0.01 0.02 0.03 -0.04 2.97 2.96 1qs3A12 ALA 2 H -0.01 0.07 0.08 -0.55 8.40 7.99 1qs3A12 ALA 2 HA -0.01 0.16 0.60 -0.75 4.34 4.34 1qs3A12 ALA 2 HB3 -0.01 -0.01 0.07 -0.04 1.41 1.42 1qs3A12 ASN 3 H 0.00 -0.02 -0.18 -0.55 8.53 7.79 1qs3A12 ASN 3 HA 0.00 0.10 0.26 -0.75 4.76 4.37 1qs3A12 ASN 3 HB2 0.01 0.01 0.01 -0.04 2.88 2.86 1qs3A12 ASN 3 HB3 0.00 -0.02 0.02 -0.04 2.79 2.75 1qs3A12 ASN 3 HD21 0.00 -0.07 -0.01 -0.04 7.03 6.91 1qs3A12 ASN 3 HD22 0.01 0.07 -0.06 -0.04 7.74 7.72 1qs3A12 PRO 4 HA 0.02 0.12 0.40 -0.51 4.44 4.46 1qs3A12 PRO 4 HB2 0.01 -0.01 0.08 -0.04 2.28 2.32 1qs3A12 PRO 4 HB3 0.01 0.04 0.09 -0.04 2.02 2.12 1qs3A12 PRO 4 HG2 0.01 0.03 0.09 -0.04 2.03 2.11 1qs3A12 PRO 4 HG3 0.01 0.07 0.09 -0.04 2.03 2.16 1qs3A12 PRO 4 HD2 0.01 0.06 0.16 -0.04 3.68 3.87 1qs3A12 PRO 4 HD3 0.01 0.14 0.19 -0.04 3.65 3.95 1qs3A12 ALA 5 H 0.01 0.11 -0.13 -0.55 8.40 7.84 1qs3A12 ALA 5 HA 0.02 0.14 0.62 -0.75 4.34 4.37 1qs3A12 ALA 5 HB3 0.01 0.00 0.07 -0.04 1.41 1.46 1qs3A12 CYS 6 H 0.04 0.36 -0.24 -0.55 8.50 8.11 1qs3A12 CYS 6 HA 0.04 0.10 0.65 -0.75 4.58 4.61 1qs3A12 CYS 6 HB2 0.03 0.03 -0.11 -0.04 2.97 2.88 1qs3A12 CYS 6 HB3 0.06 0.04 0.09 -0.04 2.97 3.13 1qs3A12 GLY 7 H 0.10 0.22 0.15 -0.55 8.43 8.35 1qs3A12 GLY 7 HA2 0.01 0.07 0.30 -0.51 4.01 3.88 1qs3A12 GLY 7 HA3 0.05 0.09 0.33 -0.51 4.01 3.97 1qs3A12 ARG 8 H -0.17 0.17 0.08 -0.55 8.46 7.98 1qs3A12 ARG 8 HA -0.05 0.11 0.62 -0.75 4.34 4.27 1qs3A12 ARG 8 HB2 -0.13 -0.00 0.18 -0.04 1.90 1.90 1qs3A12 ARG 8 HB3 -0.08 0.04 0.01 -0.04 1.80 1.73 1qs3A12 ARG 8 HG2 -0.03 0.05 -0.03 -0.04 1.67 1.61 1qs3A12 ARG 8 HG3 -0.05 -0.04 -0.03 -0.04 1.67 1.51 1qs3A12 ARG 8 HD2 -0.05 -0.01 0.01 -0.04 3.22 3.14 1qs3A12 ARG 8 HD3 -0.04 0.01 -0.01 -0.04 3.22 3.14 1qs3A12 HIS 9 H 0.05 0.23 0.10 -0.55 8.41 8.25 1qs3A12 HIS 9 HA 0.03 0.15 0.75 -0.75 4.63 4.81 1qs3A12 HIS 9 HB2 0.06 0.00 0.04 -0.04 3.26 3.33 1qs3A12 HIS 9 HB3 0.06 0.01 -0.01 -0.04 3.20 3.21 1qs3A12 HIS 9 HD2 0.02 0.03 -0.32 -0.04 6.97 6.66 1qs3A12 HIS 9 HE1 0.01 -0.02 -0.05 -0.04 7.75 7.65 1qs3A12 TYR 10 H 0.25 0.15 0.16 -0.55 8.29 8.30 1qs3A12 TYR 10 HA 0.04 0.07 0.64 -0.75 4.56 4.56 1qs3A12 TYR 10 HB2 0.04 0.02 0.07 -0.04 3.06 3.15 1qs3A12 TYR 10 HB3 0.04 0.05 0.15 -0.04 2.98 3.18 1qs3A12 TYR 10 HD2 0.02 0.03 -0.04 -0.04 7.15 7.12 1qs3A12 TYR 10 HE2 0.01 0.02 -0.02 -0.04 6.85 6.82 1qs3A12 SER 11 H -0.40 0.14 0.10 -0.55 8.46 7.75 1qs3A12 SER 11 HA -0.14 0.19 0.56 -0.75 4.49 4.34 1qs3A12 SER 11 HB2 -0.19 0.01 0.09 -0.04 3.95 3.81 1qs3A12 SER 11 HB3 -0.13 0.01 0.06 -0.04 3.93 3.83