============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 1 rings ring int. center anis. iso. HIS 6 0.900 -1.560 -16.367 3.073 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1c6wA12 GLY 1 HA2 0.00 0.05 -0.13 -0.51 4.01 3.42 1c6wA12 GLY 1 HA3 0.00 -0.11 0.13 -0.51 4.01 3.53 1c6wA12 ASP 2 H 0.00 0.45 0.05 -0.55 8.40 8.35 1c6wA12 ASP 2 HA 0.00 0.09 0.84 -0.75 4.63 4.82 1c6wA12 ASP 2 HB2 0.01 -0.01 0.26 -0.04 2.71 2.93 1c6wA12 ASP 2 HB3 0.01 -0.09 0.05 -0.04 2.70 2.62 1c6wA12 CYS 3 H 0.00 0.22 0.06 -0.55 8.50 8.23 1c6wA12 CYS 3 HA 0.00 -0.00 0.70 -0.75 4.58 4.53 1c6wA12 CYS 3 HB2 0.00 0.01 0.20 -0.04 2.97 3.14 1c6wA12 CYS 3 HB3 0.00 0.03 0.16 -0.04 2.97 3.12 1c6wA12 LEU 4 H 0.01 0.43 -0.31 -0.55 8.37 7.95 1c6wA12 LEU 4 HA 0.02 0.05 0.44 -0.75 4.35 4.10 1c6wA12 LEU 4 HB2 0.02 0.03 0.15 -0.04 1.64 1.80 1c6wA12 LEU 4 HB3 0.03 -0.04 0.03 -0.04 1.64 1.62 1c6wA12 LEU 4 HG 0.01 -0.03 -0.10 -0.04 1.64 1.48 1c6wA12 LEU 4 HD13 0.01 -0.00 -0.06 -0.04 0.93 0.84 1c6wA12 LEU 4 HD23 0.01 -0.01 -0.05 -0.04 0.89 0.80 1c6wA12 PRO 5 HA 0.02 0.04 0.21 -0.51 4.44 4.20 1c6wA12 PRO 5 HB2 0.05 -0.01 0.14 -0.04 2.28 2.42 1c6wA12 PRO 5 HB3 0.03 0.05 0.15 -0.04 2.02 2.20 1c6wA12 PRO 5 HG2 0.05 -0.08 0.14 -0.04 2.03 2.10 1c6wA12 PRO 5 HG3 0.03 0.05 0.13 -0.04 2.03 2.20 1c6wA12 PRO 5 HD2 0.03 0.02 0.25 -0.04 3.68 3.94 1c6wA12 PRO 5 HD3 0.02 0.25 0.33 -0.04 3.65 4.21 1c6wA12 HIS 6 H 0.11 0.01 0.07 -0.55 8.41 8.06 1c6wA12 HIS 6 HA 0.00 0.10 0.47 -0.75 4.63 4.45 1c6wA12 HIS 6 HB2 0.00 0.01 0.09 -0.04 3.26 3.33 1c6wA12 HIS 6 HB3 0.00 -0.01 0.00 -0.04 3.20 3.15 1c6wA12 HIS 6 HD2 0.00 0.02 0.03 -0.04 6.97 6.98 1c6wA12 HIS 6 HE1 0.00 0.10 -0.03 -0.04 7.75 7.77 1c6wA12 LEU 7 H -1.27 0.07 0.10 -0.55 8.37 6.72 1c6wA12 LEU 7 HA -0.09 0.38 0.62 -0.75 4.35 4.51 1c6wA12 LEU 7 HB2 -0.19 -0.04 0.20 -0.04 1.64 1.57 1c6wA12 LEU 7 HB3 -0.11 -0.04 0.04 -0.04 1.64 1.49 1c6wA12 LEU 7 HG -0.75 -0.09 0.14 -0.04 1.64 0.90 1c6wA12 LEU 7 HD13 -0.13 -0.01 0.00 -0.04 0.93 0.75 1c6wA12 LEU 7 HD23 -0.15 0.03 0.01 -0.04 0.89 0.73 1c6wA12 LYS 8 H 0.06 0.70 0.06 -0.55 8.42 8.69 1c6wA12 LYS 8 HA 0.11 0.00 0.39 -0.75 4.32 4.07 1c6wA12 LYS 8 HB2 0.04 0.06 0.02 -0.04 1.87 1.95 1c6wA12 LYS 8 HB3 0.04 -0.01 0.07 -0.04 1.79 1.85 1c6wA12 LYS 8 HG2 0.11 0.11 -0.23 -0.04 1.46 1.42 1c6wA12 LYS 8 HG3 0.05 -0.03 -0.05 -0.04 1.46 1.39 1c6wA12 LYS 8 HD2 0.07 0.00 -0.11 -0.04 1.69 1.61 1c6wA12 LYS 8 HD3 0.03 -0.05 -0.06 -0.04 1.68 1.56 1c6wA12 LYS 8 HE2 0.02 0.00 -0.00 -0.04 2.99 2.97 1c6wA12 LYS 8 HE3 0.02 0.01 0.03 -0.04 2.99 3.02 1c6wA12 LEU 9 H 0.03 0.01 0.13 -0.55 8.37 8.00 1c6wA12 LEU 9 HA 0.02 0.40 0.52 -0.75 4.35 4.54 1c6wA12 LEU 9 HB2 0.01 0.02 0.05 -0.04 1.64 1.68 1c6wA12 LEU 9 HB3 0.02 -0.01 0.08 -0.04 1.64 1.68 1c6wA12 LEU 9 HG 0.01 -0.01 -0.06 -0.04 1.64 1.54 1c6wA12 LEU 9 HD13 0.01 -0.01 -0.06 -0.04 0.93 0.83 1c6wA12 LEU 9 HD23 0.01 -0.02 0.05 -0.04 0.89 0.89 1c6wA12 CYS 10 H 0.01 0.53 0.27 -0.55 8.50 8.76 1c6wA12 CYS 10 HA 0.01 0.04 0.36 -0.75 4.58 4.23 1c6wA12 CYS 10 HB2 0.01 -0.08 0.09 -0.04 2.97 2.95 1c6wA12 CYS 10 HB3 0.01 0.14 -0.50 -0.04 2.97 2.58 1c6wA12 LYS 11 H 0.00 0.07 0.13 -0.55 8.42 8.08 1c6wA12 LYS 11 HA 0.00 0.16 0.75 -0.75 4.32 4.48 1c6wA12 LYS 11 HB2 0.00 0.02 -0.02 -0.04 1.87 1.82 1c6wA12 LYS 11 HB3 0.00 0.01 -0.04 -0.04 1.79 1.72 1c6wA12 LYS 11 HG2 0.00 -0.17 0.16 -0.04 1.46 1.41 1c6wA12 LYS 11 HG3 0.00 0.03 -0.03 -0.04 1.46 1.42 1c6wA12 LYS 11 HD2 0.00 0.05 0.00 -0.04 1.69 1.70 1c6wA12 LYS 11 HD3 0.00 0.01 -0.03 -0.04 1.68 1.62 1c6wA12 LYS 11 HE2 0.00 0.06 -0.06 -0.04 2.99 2.95 1c6wA12 LYS 11 HE3 0.00 -0.09 -0.21 -0.04 2.99 2.65 1c6wA12 GLU 12 H 0.00 0.00 0.16 -0.55 8.60 8.22 1c6wA12 GLU 12 HA 0.00 0.24 0.81 -0.75 4.29 4.59 1c6wA12 GLU 12 HB2 0.00 0.07 -0.07 -0.04 2.09 2.05 1c6wA12 GLU 12 HB3 0.00 -0.02 0.02 -0.04 1.99 1.95 1c6wA12 GLU 12 HG2 -0.00 -0.21 -0.01 -0.04 2.34 2.08 1c6wA12 GLU 12 HG3 0.00 0.06 0.13 -0.04 2.34 2.49 1c6wA12 ASN 13 H -0.00 0.19 0.13 -0.55 8.53 8.31 1c6wA12 ASN 13 HA -0.00 -0.02 0.37 -0.75 4.76 4.35 1c6wA12 ASN 13 HB2 -0.00 0.30 -0.09 -0.04 2.88 3.05 1c6wA12 ASN 13 HB3 -0.00 0.14 0.15 -0.04 2.79 3.04 1c6wA12 ASN 13 HD21 -0.00 -0.09 0.17 -0.04 7.03 7.07 1c6wA12 ASN 13 HD22 -0.00 0.06 0.09 -0.04 7.74 7.85 1c6wA12 LYS 14 H -0.00 0.06 -0.03 -0.55 8.42 7.89 1c6wA12 LYS 14 HA -0.00 0.12 0.35 -0.75 4.32 4.03 1c6wA12 LYS 14 HB2 -0.00 -0.02 0.11 -0.04 1.87 1.92 1c6wA12 LYS 14 HB3 0.00 -0.08 -0.02 -0.04 1.79 1.65 1c6wA12 LYS 14 HG2 0.00 0.15 -0.19 -0.04 1.46 1.37 1c6wA12 LYS 14 HG3 -0.00 0.02 0.05 -0.04 1.46 1.49 1c6wA12 LYS 14 HD2 0.00 -0.04 -0.04 -0.04 1.69 1.56 1c6wA12 LYS 14 HD3 0.00 0.02 -0.03 -0.04 1.68 1.63 1c6wA12 LYS 14 HE2 -0.00 -0.01 0.00 -0.04 2.99 2.94 1c6wA12 LYS 14 HE3 -0.00 0.02 0.02 -0.04 2.99 2.99 1c6wA12 ASP 15 H 0.00 -0.03 -0.74 -0.55 8.40 7.09 1c6wA12 ASP 15 HA 0.00 0.04 0.31 -0.75 4.63 4.23 1c6wA12 ASP 15 HB2 0.00 -0.21 0.13 -0.04 2.71 2.58 1c6wA12 ASP 15 HB3 0.00 0.15 0.05 -0.04 2.70 2.86 1c6wA12 CYS 16 H -0.00 0.46 -0.27 -0.55 8.50 8.14 1c6wA12 CYS 16 HA 0.00 0.31 1.00 -0.75 4.58 5.14 1c6wA12 CYS 16 HB2 -0.00 0.03 0.02 -0.04 2.97 2.98 1c6wA12 CYS 16 HB3 -0.00 -0.23 -0.01 -0.04 2.97 2.68 1c6wA12 CYS 17 H 0.00 0.45 0.23 -0.55 8.50 8.63 1c6wA12 CYS 17 HA -0.00 0.14 0.37 -0.75 4.58 4.34 1c6wA12 CYS 17 HB2 0.00 -0.04 0.08 -0.04 2.97 2.97 1c6wA12 CYS 17 HB3 -0.00 0.02 -0.05 -0.04 2.97 2.90 1c6wA12 SER 18 H -0.00 0.08 -0.12 -0.55 8.46 7.87 1c6wA12 SER 18 HA -0.01 0.08 0.36 -0.75 4.49 4.17 1c6wA12 SER 18 HB2 -0.01 -0.04 0.02 -0.04 3.95 3.88 1c6wA12 SER 18 HB3 -0.01 -0.00 0.02 -0.04 3.93 3.90 1c6wA12 LYS 19 H -0.00 0.16 -1.29 -0.55 8.42 6.74 1c6wA12 LYS 19 HA -0.00 0.22 0.03 -0.75 4.32 3.81 1c6wA12 LYS 19 HB2 -0.00 0.02 -0.25 -0.04 1.87 1.60 1c6wA12 LYS 19 HB3 -0.00 -0.17 0.07 -0.04 1.79 1.64 1c6wA12 LYS 19 HG2 -0.00 0.24 0.15 -0.04 1.46 1.81 1c6wA12 LYS 19 HG3 -0.00 0.16 -0.06 -0.04 1.46 1.52 1c6wA12 LYS 19 HD2 -0.00 -0.14 0.04 -0.04 1.69 1.55 1c6wA12 LYS 19 HD3 -0.00 -0.00 0.04 -0.04 1.68 1.68 1c6wA12 LYS 19 HE2 -0.00 -0.08 -0.00 -0.04 2.99 2.87 1c6wA12 LYS 19 HE3 -0.00 0.12 -0.02 -0.04 2.99 3.05 1c6wA12 LYS 20 H -0.01 0.20 -0.73 -0.55 8.42 7.33 1c6wA12 LYS 20 HA -0.01 0.07 0.73 -0.75 4.32 4.36 1c6wA12 LYS 20 HB2 -0.01 0.07 0.06 -0.04 1.87 1.95 1c6wA12 LYS 20 HB3 -0.01 -0.14 0.13 -0.04 1.79 1.74 1c6wA12 LYS 20 HG2 -0.01 0.18 -0.37 -0.04 1.46 1.23 1c6wA12 LYS 20 HG3 -0.01 -0.10 -0.02 -0.04 1.46 1.29 1c6wA12 LYS 20 HD2 -0.00 0.12 0.18 -0.04 1.69 1.94 1c6wA12 LYS 20 HD3 -0.00 -0.05 0.01 -0.04 1.68 1.59 1c6wA12 LYS 20 HE2 -0.01 -0.03 -0.00 -0.04 2.99 2.91 1c6wA12 LYS 20 HE3 -0.00 -0.04 0.01 -0.04 2.99 2.92 1c6wA12 CYS 21 H -0.00 0.07 -0.06 -0.55 8.50 7.96 1c6wA12 CYS 21 HA -0.01 0.03 1.05 -0.75 4.58 4.90 1c6wA12 CYS 21 HB2 -0.00 -0.07 -0.08 -0.04 2.97 2.77 1c6wA12 CYS 21 HB3 -0.00 -0.06 -0.09 -0.04 2.97 2.78 1c6wA12 LYS 22 H -0.01 0.41 0.24 -0.55 8.42 8.51 1c6wA12 LYS 22 HA -0.00 0.15 0.78 -0.75 4.32 4.49 1c6wA12 LYS 22 HB2 -0.00 0.02 -0.03 -0.04 1.87 1.82 1c6wA12 LYS 22 HB3 -0.00 0.05 -0.22 -0.04 1.79 1.58 1c6wA12 LYS 22 HG2 -0.01 0.01 -0.11 -0.04 1.46 1.31 1c6wA12 LYS 22 HG3 -0.01 0.03 -0.06 -0.04 1.46 1.39 1c6wA12 LYS 22 HD2 -0.01 -0.00 -0.09 -0.04 1.69 1.55 1c6wA12 LYS 22 HD3 -0.00 -0.06 -0.12 -0.04 1.68 1.45 1c6wA12 LYS 22 HE2 -0.00 0.01 -0.14 -0.04 2.99 2.81 1c6wA12 LYS 22 HE3 -0.00 -0.03 -0.17 -0.04 2.99 2.75 1c6wA12 ARG 23 H -0.00 0.20 0.14 -0.55 8.46 8.25 1c6wA12 ARG 23 HA 0.00 0.12 0.81 -0.75 4.34 4.52 1c6wA12 ARG 23 HB2 0.00 0.35 -0.19 -0.04 1.90 2.02 1c6wA12 ARG 23 HB3 0.00 -0.05 0.04 -0.04 1.80 1.75 1c6wA12 ARG 23 HG2 0.00 -0.01 -0.59 -0.04 1.67 1.03 1c6wA12 ARG 23 HG3 0.00 -0.04 -0.41 -0.04 1.67 1.18 1c6wA12 ARG 23 HD2 0.00 -0.16 -0.49 -0.04 3.22 2.53 1c6wA12 ARG 23 HD3 0.00 -0.21 -0.32 -0.04 3.22 2.65 1c6wA12 ARG 24 H 0.00 0.23 -0.03 -0.55 8.46 8.11 1c6wA12 ARG 24 HA 0.00 0.18 0.77 -0.75 4.34 4.54 1c6wA12 ARG 24 HB2 0.00 0.01 0.12 -0.04 1.90 1.99 1c6wA12 ARG 24 HB3 -0.00 0.01 -0.08 -0.04 1.80 1.69 1c6wA12 ARG 24 HG2 0.00 -0.01 0.14 -0.04 1.67 1.76 1c6wA12 ARG 24 HG3 0.00 0.00 0.03 -0.04 1.67 1.66 1c6wA12 ARG 24 HD2 0.00 0.01 -0.02 -0.04 3.22 3.17 1c6wA12 ARG 24 HD3 0.01 0.01 0.01 -0.04 3.22 3.20 1c6wA12 GLY 25 H 0.00 0.36 -0.32 -0.55 8.43 7.92 1c6wA12 GLY 25 HA2 0.00 0.08 0.32 -0.51 4.01 3.91 1c6wA12 GLY 25 HA3 0.00 0.02 0.31 -0.51 4.01 3.83 1c6wA12 THR 26 H 0.00 0.09 0.10 -0.55 8.28 7.93 1c6wA12 THR 26 HA 0.00 0.20 0.67 -0.75 4.39 4.51 1c6wA12 THR 26 HB 0.00 0.03 0.04 -0.04 4.32 4.35 1c6wA12 THR 26 HG23 0.00 0.01 0.06 -0.04 1.22 1.25 1c6wA12 ASN 27 H 0.00 0.01 0.05 -0.55 8.53 8.04 1c6wA12 ASN 27 HA 0.00 0.04 0.50 -0.75 4.76 4.55 1c6wA12 ASN 27 HB2 0.00 -0.01 0.13 -0.04 2.88 2.96 1c6wA12 ASN 27 HB3 0.00 0.06 0.13 -0.04 2.79 2.94 1c6wA12 ASN 27 HD21 0.00 0.00 0.02 -0.04 7.03 7.02 1c6wA12 ASN 27 HD22 0.00 0.02 0.01 -0.04 7.74 7.74 1c6wA12 ILE 28 H 0.00 0.16 0.22 -0.55 8.25 8.09 1c6wA12 ILE 28 HA 0.00 0.07 0.23 -0.75 4.18 3.73 1c6wA12 ILE 28 HB 0.00 -0.07 0.07 -0.04 1.89 1.85 1c6wA12 ILE 28 HG12 0.00 0.01 0.08 -0.04 1.49 1.54 1c6wA12 ILE 28 HG13 0.00 0.10 0.14 -0.04 1.21 1.42 1c6wA12 ILE 28 HG23 0.00 -0.01 0.03 -0.04 0.93 0.91 1c6wA12 ILE 28 HD13 0.00 -0.03 0.11 -0.04 0.88 0.92 1c6wA12 GLU 29 H 0.00 -0.08 -0.42 -0.55 8.60 7.55 1c6wA12 GLU 29 HA 0.01 0.14 0.41 -0.75 4.29 4.09 1c6wA12 GLU 29 HB2 0.01 0.01 0.05 -0.04 2.09 2.11 1c6wA12 GLU 29 HB3 0.00 -0.07 0.07 -0.04 1.99 1.95 1c6wA12 GLU 29 HG2 0.00 -0.03 -0.13 -0.04 2.34 2.15 1c6wA12 GLU 29 HG3 0.01 0.04 0.08 -0.04 2.34 2.42 1c6wA12 LYS 30 H 0.01 0.39 0.34 -0.55 8.42 8.60 1c6wA12 LYS 30 HA 0.01 0.09 0.65 -0.75 4.32 4.31 1c6wA12 LYS 30 HB2 0.00 -0.03 -0.40 -0.04 1.87 1.40 1c6wA12 LYS 30 HB3 0.00 -0.04 -0.51 -0.04 1.79 1.20 1c6wA12 LYS 30 HG2 0.00 0.18 -0.17 -0.04 1.46 1.43 1c6wA12 LYS 30 HG3 0.00 -0.16 -0.59 -0.04 1.46 0.67 1c6wA12 LYS 30 HD2 0.00 -0.25 -1.03 -0.04 1.69 0.37 1c6wA12 LYS 30 HD3 0.00 0.09 -0.79 -0.04 1.68 0.94 1c6wA12 LYS 30 HE2 0.00 0.15 -0.05 -0.04 2.99 3.04 1c6wA12 LYS 30 HE3 0.00 -0.14 -0.05 -0.04 2.99 2.75 1c6wA12 ARG 31 H 0.00 0.53 0.27 -0.55 8.46 8.71 1c6wA12 ARG 31 HA 0.02 0.34 0.63 -0.75 4.34 4.57 1c6wA12 ARG 31 HB2 -0.00 -0.05 0.02 -0.04 1.90 1.82 1c6wA12 ARG 31 HB3 -0.01 -0.02 0.02 -0.04 1.80 1.75 1c6wA12 ARG 31 HG2 0.03 0.06 -0.15 -0.04 1.67 1.57 1c6wA12 ARG 31 HG3 0.02 -0.03 -0.06 -0.04 1.67 1.55 1c6wA12 ARG 31 HD2 0.01 -0.06 -0.00 -0.04 3.22 3.13 1c6wA12 ARG 31 HD3 0.06 0.13 0.05 -0.04 3.22 3.42 1c6wA12 CYS 32 H -0.00 0.17 -0.17 -0.55 8.50 7.95 1c6wA12 CYS 32 HA -0.01 0.02 0.56 -0.75 4.58 4.40 1c6wA12 CYS 32 HB2 -0.00 -0.10 0.25 -0.04 2.97 3.07 1c6wA12 CYS 32 HB3 -0.01 0.08 0.05 -0.04 2.97 3.04 1c6wA12 ARG 33 H -0.02 0.38 -0.00 -0.55 8.46 8.27 1c6wA12 ARG 33 HA -0.04 0.18 0.67 -0.75 4.34 4.40 1c6wA12 ARG 33 HB2 -0.02 0.24 0.15 -0.04 1.90 2.23 1c6wA12 ARG 33 HB3 -0.03 -0.04 0.07 -0.04 1.80 1.76 1c6wA12 ARG 33 HG2 -0.05 0.03 -0.21 -0.04 1.67 1.40 1c6wA12 ARG 33 HG3 -0.03 -0.08 -0.32 -0.04 1.67 1.20 1c6wA12 ARG 33 HD2 -0.02 -0.03 -0.08 -0.04 3.22 3.05 1c6wA12 ARG 33 HD3 -0.02 0.01 -0.05 -0.04 3.22 3.13