============================================================================= 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 1.497 -0.309 -1.395 -99.200 -91.000 HIS 12 0.900 -2.650 -2.663 7.729 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2ajwA17 GLY 1 HA2 -0.00 0.16 0.22 -0.51 4.01 3.87 2ajwA17 GLY 1 HA3 -0.01 0.09 0.16 -0.51 4.01 3.74 2ajwA17 CYS 2 H -0.03 0.13 0.12 -0.55 8.50 8.18 2ajwA17 CYS 2 HA -0.01 0.11 0.50 -0.75 4.58 4.44 2ajwA17 CYS 2 HB2 -0.05 0.02 0.11 -0.04 2.97 3.01 2ajwA17 CYS 2 HB3 -0.05 0.03 -0.00 -0.04 2.97 2.91 2ajwA17 CYS 3 H -0.03 -0.03 -0.13 -0.55 8.50 7.76 2ajwA17 CYS 3 HA -0.03 0.04 0.21 -0.75 4.58 4.04 2ajwA17 CYS 3 HB2 -0.02 0.16 -0.11 -0.04 2.97 2.95 2ajwA17 CYS 3 HB3 -0.17 0.05 -0.02 -0.04 2.97 2.79 2ajwA17 SER 4 H 0.02 0.31 -0.76 -0.55 8.46 7.49 2ajwA17 SER 4 HA 0.06 0.02 0.31 -0.75 4.49 4.13 2ajwA17 SER 4 HB2 0.02 0.09 0.03 -0.04 3.95 4.05 2ajwA17 SER 4 HB3 0.02 -0.09 0.05 -0.04 3.93 3.87 2ajwA17 ASN 5 H 0.05 0.43 -0.43 -0.55 8.53 8.03 2ajwA17 ASN 5 HA 0.04 0.16 0.69 -0.75 4.76 4.90 2ajwA17 ASN 5 HB2 0.05 0.11 0.22 -0.04 2.88 3.22 2ajwA17 ASN 5 HB3 0.04 -0.17 0.08 -0.04 2.79 2.70 2ajwA17 ASN 5 HD21 0.02 0.04 0.16 -0.04 7.03 7.20 2ajwA17 ASN 5 HD22 0.01 0.00 0.02 -0.04 7.74 7.74 2ajwA17 PRO 6 HA 0.03 0.15 0.33 -0.51 4.44 4.45 2ajwA17 PRO 6 HB2 0.01 -0.02 0.04 -0.04 2.28 2.27 2ajwA17 PRO 6 HB3 -0.01 0.06 0.09 -0.04 2.02 2.12 2ajwA17 PRO 6 HG2 0.01 0.02 0.11 -0.04 2.03 2.13 2ajwA17 PRO 6 HG3 0.00 0.12 0.11 -0.04 2.03 2.22 2ajwA17 PRO 6 HD2 0.02 0.01 0.25 -0.04 3.68 3.92 2ajwA17 PRO 6 HD3 0.03 0.40 0.37 -0.04 3.65 4.40 2ajwA17 VAL 7 H 0.04 0.13 -0.21 -0.55 8.24 7.65 2ajwA17 VAL 7 HA 0.03 0.10 0.43 -0.75 4.13 3.94 2ajwA17 VAL 7 HB 0.05 -0.03 0.06 -0.04 2.12 2.16 2ajwA17 VAL 7 HG13 0.02 0.01 -0.04 -0.04 0.97 0.92 2ajwA17 VAL 7 HG23 0.02 0.01 0.05 -0.04 0.95 0.99 2ajwA17 CYS 8 H 0.08 0.10 -0.16 -0.55 8.50 7.98 2ajwA17 CYS 8 HA 0.28 -0.01 0.33 -0.75 4.58 4.43 2ajwA17 CYS 8 HB2 0.09 -0.07 0.10 -0.04 2.97 3.05 2ajwA17 CYS 8 HB3 0.08 0.45 0.02 -0.04 2.97 3.48 2ajwA17 HIS 9 H 0.16 0.63 -0.29 -0.55 8.41 8.37 2ajwA17 HIS 9 HA 0.04 -0.01 0.25 -0.75 4.63 4.15 2ajwA17 HIS 9 HB2 0.02 0.30 0.02 -0.04 3.26 3.56 2ajwA17 HIS 9 HB3 0.02 0.01 0.02 -0.04 3.20 3.20 2ajwA17 HIS 9 HD2 0.01 0.21 -0.02 -0.04 6.97 7.13 2ajwA17 HIS 9 HE1 0.01 -0.03 -0.00 -0.04 7.75 7.68 2ajwA17 LEU 10 H 0.12 0.41 -0.25 -0.55 8.37 8.11 2ajwA17 LEU 10 HA 0.10 0.09 0.57 -0.75 4.35 4.36 2ajwA17 LEU 10 HB2 0.03 0.10 0.20 -0.04 1.64 1.92 2ajwA17 LEU 10 HB3 0.01 -0.04 -0.02 -0.04 1.64 1.55 2ajwA17 LEU 10 HG 0.02 -0.02 0.02 -0.04 1.64 1.61 2ajwA17 LEU 10 HD13 -0.02 -0.03 -0.04 -0.04 0.93 0.81 2ajwA17 LEU 10 HD23 -0.01 -0.02 -0.00 -0.04 0.89 0.82 2ajwA17 GLU 11 H 0.01 0.71 0.10 -0.55 8.60 8.87 2ajwA17 GLU 11 HA -0.11 0.02 0.41 -0.75 4.29 3.85 2ajwA17 GLU 11 HB2 -0.08 -0.02 0.11 -0.04 2.09 2.06 2ajwA17 GLU 11 HB3 -0.16 -0.01 0.07 -0.04 1.99 1.84 2ajwA17 GLU 11 HG2 -0.69 -0.01 -0.18 -0.04 2.34 1.42 2ajwA17 GLU 11 HG3 -0.19 -0.02 0.03 -0.04 2.34 2.12 2ajwA17 HIS 12 H 0.01 0.58 -0.27 -0.55 8.41 8.18 2ajwA17 HIS 12 HA -0.00 0.13 0.86 -0.75 4.63 4.87 2ajwA17 HIS 12 HB2 -0.02 0.20 0.13 -0.04 3.26 3.53 2ajwA17 HIS 12 HB3 -0.02 -0.14 0.16 -0.04 3.20 3.17 2ajwA17 HIS 12 HD2 0.00 -0.06 0.03 -0.04 6.97 6.91 2ajwA17 HIS 12 HE1 -0.00 0.01 -0.04 -0.04 7.75 7.67 2ajwA17 SER 13 H 0.01 0.43 -0.62 -0.55 8.46 7.72 2ajwA17 SER 13 HA 0.02 0.29 0.36 -0.75 4.49 4.41 2ajwA17 SER 13 HB2 0.04 -0.08 -0.02 -0.04 3.95 3.85 2ajwA17 SER 13 HB3 0.06 0.11 0.18 -0.04 3.93 4.24 2ajwA17 ASN 14 H 0.02 0.10 -0.31 -0.55 8.53 7.80 2ajwA17 ASN 14 HA 0.01 0.09 0.39 -0.75 4.76 4.50 2ajwA17 ASN 14 HB2 0.03 -0.03 0.03 -0.04 2.88 2.87 2ajwA17 ASN 14 HB3 0.01 0.03 -0.01 -0.04 2.79 2.78 2ajwA17 ASN 14 HD21 0.01 0.00 0.01 -0.04 7.03 7.00 2ajwA17 ASN 14 HD22 0.01 0.00 0.01 -0.04 7.74 7.72 2ajwA17 LEU 15 H 0.05 0.09 -0.35 -0.55 8.37 7.61 2ajwA17 LEU 15 HA 0.00 0.11 0.51 -0.75 4.35 4.21 2ajwA17 LEU 15 HB2 0.05 0.12 0.14 -0.04 1.64 1.91 2ajwA17 LEU 15 HB3 -0.03 -0.02 -0.02 -0.04 1.64 1.53 2ajwA17 LEU 15 HG 0.01 0.03 0.01 -0.04 1.64 1.65 2ajwA17 LEU 15 HD13 0.14 -0.04 -0.00 -0.04 0.93 0.98 2ajwA17 LEU 15 HD23 -0.10 -0.01 0.01 -0.04 0.89 0.75 2ajwA17 CYS 16 H -0.02 0.70 -0.09 -0.55 8.50 8.54 2ajwA17 CYS 16 HA -0.09 0.01 0.43 -0.75 4.58 4.18 2ajwA17 CYS 16 HB2 -0.23 0.23 0.06 -0.04 2.97 2.98 2ajwA17 CYS 16 HB3 -0.40 -0.06 0.13 -0.04 2.97 2.60 2ajwA17 GLY 17 H -0.03 0.32 -1.11 -0.55 8.43 7.06 2ajwA17 GLY 17 HA2 -0.02 0.07 0.79 -0.51 4.01 4.34 2ajwA17 GLY 17 HA3 -0.01 0.10 0.26 -0.51 4.01 3.85 2ajwA17 GLY 18 H 0.00 0.18 0.16 -0.55 8.43 8.22 2ajwA17 GLY 18 HA2 0.00 0.01 0.31 -0.51 4.01 3.82 2ajwA17 GLY 18 HA3 -0.00 0.10 0.39 -0.51 4.01 3.99 2ajwA17 ALA 19 H -0.02 0.12 -0.37 -0.55 8.40 7.59 2ajwA17 ALA 19 HA -0.02 0.02 0.17 -0.75 4.34 3.75 2ajwA17 ALA 19 HB3 -0.00 0.02 0.03 -0.04 1.41 1.42 2ajwA17 ALA 20 H -0.03 0.13 -0.45 -0.55 8.40 7.50 2ajwA17 ALA 20 HA -0.01 0.13 0.56 -0.75 4.34 4.26 2ajwA17 ALA 20 HB3 -0.02 0.13 0.16 -0.04 1.41 1.64 2ajwA17 GLY 21 H -0.03 0.17 -0.94 -0.55 8.43 7.08 2ajwA17 GLY 21 HA2 -0.02 0.08 0.28 -0.51 4.01 3.84 2ajwA17 GLY 21 HA3 -0.04 -0.05 0.34 -0.51 4.01 3.75 2ajwA17 GLY 22 H -0.03 -0.01 0.03 -0.55 8.43 7.87 2ajwA17 GLY 22 HA2 -0.01 0.01 0.12 -0.51 4.01 3.61 2ajwA17 GLY 22 HA3 -0.01 0.14 0.27 -0.51 4.01 3.90