============================================================================= 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 0.971 -0.042 -0.946 -99.200 -91.000 HIS 12 0.900 -2.499 -2.934 7.718 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2ajwA6 GLY 1 HA2 0.00 0.17 0.22 -0.51 4.01 3.89 2ajwA6 GLY 1 HA3 -0.01 0.11 0.16 -0.51 4.01 3.76 2ajwA6 CYS 2 H -0.03 0.07 0.13 -0.55 8.50 8.13 2ajwA6 CYS 2 HA -0.00 0.05 0.41 -0.75 4.58 4.28 2ajwA6 CYS 2 HB2 -0.08 0.02 0.12 -0.04 2.97 2.99 2ajwA6 CYS 2 HB3 -0.05 -0.04 0.06 -0.04 2.97 2.89 2ajwA6 CYS 3 H -0.01 0.04 -0.23 -0.55 8.50 7.75 2ajwA6 CYS 3 HA 0.05 0.06 0.29 -0.75 4.58 4.24 2ajwA6 CYS 3 HB2 0.03 0.21 -0.11 -0.04 2.97 3.07 2ajwA6 CYS 3 HB3 0.12 0.03 -0.04 -0.04 2.97 3.04 2ajwA6 SER 4 H 0.04 0.25 -0.57 -0.55 8.46 7.62 2ajwA6 SER 4 HA 0.05 0.03 0.34 -0.75 4.49 4.16 2ajwA6 SER 4 HB2 0.02 0.12 0.06 -0.04 3.95 4.11 2ajwA6 SER 4 HB3 0.02 -0.07 0.05 -0.04 3.93 3.89 2ajwA6 ASN 5 H 0.05 0.27 -0.39 -0.55 8.53 7.91 2ajwA6 ASN 5 HA 0.03 0.17 0.73 -0.75 4.76 4.94 2ajwA6 ASN 5 HB2 0.05 0.09 0.20 -0.04 2.88 3.18 2ajwA6 ASN 5 HB3 0.05 -0.20 0.07 -0.04 2.79 2.66 2ajwA6 ASN 5 HD21 0.02 0.02 -0.01 -0.04 7.03 7.02 2ajwA6 ASN 5 HD22 0.03 -0.07 0.03 -0.04 7.74 7.69 2ajwA6 PRO 6 HA 0.02 0.17 0.35 -0.51 4.44 4.47 2ajwA6 PRO 6 HB2 0.01 0.02 -0.01 -0.04 2.28 2.25 2ajwA6 PRO 6 HB3 -0.00 0.09 0.11 -0.04 2.02 2.18 2ajwA6 PRO 6 HG2 0.02 -0.08 0.14 -0.04 2.03 2.07 2ajwA6 PRO 6 HG3 0.01 0.09 0.12 -0.04 2.03 2.20 2ajwA6 PRO 6 HD2 0.02 0.03 0.30 -0.04 3.68 4.00 2ajwA6 PRO 6 HD3 0.02 0.32 0.26 -0.04 3.65 4.21 2ajwA6 VAL 7 H 0.04 0.14 -0.12 -0.55 8.24 7.75 2ajwA6 VAL 7 HA 0.03 0.11 0.43 -0.75 4.13 3.94 2ajwA6 VAL 7 HB 0.05 -0.02 0.04 -0.04 2.12 2.14 2ajwA6 VAL 7 HG13 0.02 0.01 -0.01 -0.04 0.97 0.94 2ajwA6 VAL 7 HG23 0.02 0.01 0.05 -0.04 0.95 0.99 2ajwA6 CYS 8 H 0.08 0.06 -0.19 -0.55 8.50 7.90 2ajwA6 CYS 8 HA 0.29 -0.01 0.37 -0.75 4.58 4.47 2ajwA6 CYS 8 HB2 0.09 -0.09 0.15 -0.04 2.97 3.07 2ajwA6 CYS 8 HB3 0.09 0.65 0.21 -0.04 2.97 3.88 2ajwA6 HIS 9 H 0.17 0.65 -0.23 -0.55 8.41 8.45 2ajwA6 HIS 9 HA 0.05 -0.04 0.18 -0.75 4.63 4.08 2ajwA6 HIS 9 HB2 0.02 0.21 0.06 -0.04 3.26 3.52 2ajwA6 HIS 9 HB3 0.02 0.01 0.04 -0.04 3.20 3.22 2ajwA6 HIS 9 HD2 0.01 0.09 0.04 -0.04 6.97 7.07 2ajwA6 HIS 9 HE1 0.01 -0.00 0.03 -0.04 7.75 7.74 2ajwA6 LEU 10 H 0.13 0.45 -0.23 -0.55 8.37 8.17 2ajwA6 LEU 10 HA 0.11 0.06 0.42 -0.75 4.35 4.19 2ajwA6 LEU 10 HB2 0.03 0.04 0.12 -0.04 1.64 1.79 2ajwA6 LEU 10 HB3 0.02 -0.00 0.19 -0.04 1.64 1.81 2ajwA6 LEU 10 HG 0.00 -0.01 -0.20 -0.04 1.64 1.40 2ajwA6 LEU 10 HD13 0.01 -0.00 0.03 -0.04 0.93 0.92 2ajwA6 LEU 10 HD23 -0.00 -0.02 -0.02 -0.04 0.89 0.81 2ajwA6 GLU 11 H -0.00 0.71 0.02 -0.55 8.60 8.78 2ajwA6 GLU 11 HA -0.11 0.02 0.44 -0.75 4.29 3.89 2ajwA6 GLU 11 HB2 -0.12 -0.03 0.10 -0.04 2.09 2.01 2ajwA6 GLU 11 HB3 -0.28 0.01 0.12 -0.04 1.99 1.80 2ajwA6 GLU 11 HG2 -0.54 -0.01 -0.19 -0.04 2.34 1.56 2ajwA6 GLU 11 HG3 -0.20 -0.02 0.02 -0.04 2.34 2.10 2ajwA6 HIS 12 H -0.04 0.62 -0.17 -0.55 8.41 8.28 2ajwA6 HIS 12 HA -0.01 0.09 0.75 -0.75 4.63 4.72 2ajwA6 HIS 12 HB2 -0.03 0.18 0.17 -0.04 3.26 3.54 2ajwA6 HIS 12 HB3 -0.03 -0.14 0.18 -0.04 3.20 3.17 2ajwA6 HIS 12 HD2 0.00 -0.03 0.14 -0.04 6.97 7.04 2ajwA6 HIS 12 HE1 -0.00 0.00 -0.03 -0.04 7.75 7.68 2ajwA6 SER 13 H 0.00 0.41 -0.65 -0.55 8.46 7.68 2ajwA6 SER 13 HA -0.01 0.25 0.30 -0.75 4.49 4.27 2ajwA6 SER 13 HB2 0.02 -0.06 0.04 -0.04 3.95 3.90 2ajwA6 SER 13 HB3 0.04 -0.05 -0.01 -0.04 3.93 3.86 2ajwA6 ASN 14 H 0.02 0.09 -0.38 -0.55 8.53 7.71 2ajwA6 ASN 14 HA 0.00 0.14 0.33 -0.75 4.76 4.48 2ajwA6 ASN 14 HB2 0.01 0.01 0.00 -0.04 2.88 2.86 2ajwA6 ASN 14 HB3 0.01 0.02 0.04 -0.04 2.79 2.81 2ajwA6 ASN 14 HD21 0.02 0.01 -0.10 -0.04 7.03 6.91 2ajwA6 ASN 14 HD22 0.04 -0.01 -0.05 -0.04 7.74 7.68 2ajwA6 LEU 15 H 0.02 0.20 -0.38 -0.55 8.37 7.66 2ajwA6 LEU 15 HA -0.02 0.09 0.51 -0.75 4.35 4.17 2ajwA6 LEU 15 HB2 0.00 0.10 0.15 -0.04 1.64 1.84 2ajwA6 LEU 15 HB3 -0.04 0.05 0.05 -0.04 1.64 1.65 2ajwA6 LEU 15 HG -0.01 0.02 0.03 -0.04 1.64 1.64 2ajwA6 LEU 15 HD13 0.06 -0.03 0.01 -0.04 0.93 0.93 2ajwA6 LEU 15 HD23 -0.08 0.01 0.07 -0.04 0.89 0.85 2ajwA6 CYS 16 H -0.09 0.62 -0.08 -0.55 8.50 8.40 2ajwA6 CYS 16 HA -0.15 0.03 0.51 -0.75 4.58 4.22 2ajwA6 CYS 16 HB2 -0.50 0.21 0.06 -0.04 2.97 2.70 2ajwA6 CYS 16 HB3 -0.95 0.01 0.14 -0.04 2.97 2.13 2ajwA6 GLY 17 H -0.06 0.23 -1.04 -0.55 8.43 7.02 2ajwA6 GLY 17 HA2 -0.00 0.07 0.53 -0.51 4.01 4.10 2ajwA6 GLY 17 HA3 -0.01 0.17 0.30 -0.51 4.01 3.96 2ajwA6 GLY 18 H -0.02 0.13 -0.11 -0.55 8.43 7.88 2ajwA6 GLY 18 HA2 -0.00 0.08 0.39 -0.51 4.01 3.96 2ajwA6 GLY 18 HA3 -0.01 0.03 0.44 -0.51 4.01 3.97 2ajwA6 ALA 19 H -0.01 0.20 0.05 -0.55 8.40 8.10 2ajwA6 ALA 19 HA -0.01 0.18 0.76 -0.75 4.34 4.52 2ajwA6 ALA 19 HB3 -0.01 0.02 0.09 -0.04 1.41 1.47 2ajwA6 ALA 20 H -0.02 0.29 0.02 -0.55 8.40 8.14 2ajwA6 ALA 20 HA -0.02 0.12 0.62 -0.75 4.34 4.31 2ajwA6 ALA 20 HB3 -0.02 -0.02 0.09 -0.04 1.41 1.42 2ajwA6 GLY 21 H -0.03 0.24 0.04 -0.55 8.43 8.14 2ajwA6 GLY 21 HA2 -0.04 0.01 0.44 -0.51 4.01 3.90 2ajwA6 GLY 21 HA3 -0.05 0.08 0.09 -0.51 4.01 3.62 2ajwA6 GLY 22 H -0.03 -0.00 0.08 -0.55 8.43 7.92 2ajwA6 GLY 22 HA2 -0.01 0.17 0.48 -0.51 4.01 4.14 2ajwA6 GLY 22 HA3 -0.01 0.06 0.16 -0.51 4.01 3.71