============================================================================= 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 6.642 2.082 0.439 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1ie6A16 GLY 1 HA2 0.00 -0.04 0.13 -0.51 4.01 3.59 1ie6A16 GLY 1 HA3 0.00 -0.05 0.17 -0.51 4.01 3.62 1ie6A16 ASP 2 H 0.00 0.16 0.05 -0.55 8.40 8.07 1ie6A16 ASP 2 HA 0.00 0.15 0.87 -0.75 4.63 4.90 1ie6A16 ASP 2 HB2 0.00 -0.04 0.09 -0.04 2.71 2.72 1ie6A16 ASP 2 HB3 0.00 -0.02 0.00 -0.04 2.70 2.64 1ie6A16 CYS 3 H 0.01 0.24 0.15 -0.55 8.50 8.34 1ie6A16 CYS 3 HA 0.01 0.26 0.52 -0.75 4.58 4.61 1ie6A16 CYS 3 HB2 0.01 0.02 -0.38 -0.04 2.97 2.58 1ie6A16 CYS 3 HB3 0.01 0.16 -0.42 -0.04 2.97 2.68 1ie6A16 LEU 4 H 0.01 0.79 0.65 -0.55 8.37 9.28 1ie6A16 LEU 4 HA 0.01 0.14 0.75 -0.75 4.35 4.50 1ie6A16 LEU 4 HB2 0.02 -0.12 -0.03 -0.04 1.64 1.46 1ie6A16 LEU 4 HB3 0.01 0.04 0.10 -0.04 1.64 1.75 1ie6A16 LEU 4 HG 0.01 0.11 -0.31 -0.04 1.64 1.41 1ie6A16 LEU 4 HD13 0.01 -0.00 0.07 -0.04 0.93 0.96 1ie6A16 LEU 4 HD23 0.01 -0.01 -0.17 -0.04 0.89 0.68 1ie6A16 PRO 5 HA 0.04 0.17 0.41 -0.51 4.44 4.55 1ie6A16 PRO 5 HB2 0.02 -0.04 0.13 -0.04 2.28 2.35 1ie6A16 PRO 5 HB3 0.02 0.14 0.16 -0.04 2.02 2.29 1ie6A16 PRO 5 HG2 0.00 -0.31 0.15 -0.04 2.03 1.83 1ie6A16 PRO 5 HG3 0.00 0.13 0.12 -0.04 2.03 2.24 1ie6A16 PRO 5 HD2 0.01 0.13 0.27 -0.04 3.68 4.05 1ie6A16 PRO 5 HD3 0.01 0.24 0.25 -0.04 3.65 4.11 1ie6A16 HIS 6 H 0.12 0.20 0.11 -0.55 8.41 8.29 1ie6A16 HIS 6 HA 0.00 0.09 0.51 -0.75 4.63 4.48 1ie6A16 HIS 6 HB2 0.00 0.01 0.04 -0.04 3.26 3.27 1ie6A16 HIS 6 HB3 0.00 -0.01 0.11 -0.04 3.20 3.26 1ie6A16 HIS 6 HD2 0.00 -0.01 0.02 -0.04 6.97 6.94 1ie6A16 HIS 6 HE1 0.00 -0.10 0.07 -0.04 7.75 7.68 1ie6A16 LEU 7 H -0.02 -0.19 -0.65 -0.55 8.37 6.96 1ie6A16 LEU 7 HA -0.17 0.35 0.52 -0.75 4.35 4.30 1ie6A16 LEU 7 HB2 -0.10 -0.15 -0.32 -0.04 1.64 1.03 1ie6A16 LEU 7 HB3 -0.08 -0.03 -0.02 -0.04 1.64 1.46 1ie6A16 LEU 7 HG -0.37 0.35 0.34 -0.04 1.64 1.93 1ie6A16 LEU 7 HD13 -0.22 -0.02 -0.07 -0.04 0.93 0.58 1ie6A16 LEU 7 HD23 -0.10 -0.03 0.04 -0.04 0.89 0.76 1ie6A16 LYS 8 H -0.02 -0.10 0.02 -0.55 8.42 7.77 1ie6A16 LYS 8 HA -0.02 0.16 0.73 -0.75 4.32 4.44 1ie6A16 LYS 8 HB2 -0.01 -0.02 0.11 -0.04 1.87 1.91 1ie6A16 LYS 8 HB3 -0.00 -0.01 0.14 -0.04 1.79 1.88 1ie6A16 LYS 8 HG2 -0.00 0.01 0.06 -0.04 1.46 1.49 1ie6A16 LYS 8 HG3 -0.00 0.21 0.01 -0.04 1.46 1.64 1ie6A16 LYS 8 HD2 -0.01 0.01 0.09 -0.04 1.69 1.75 1ie6A16 LYS 8 HD3 -0.01 0.01 0.18 -0.04 1.68 1.82 1ie6A16 LYS 8 HE2 -0.01 0.01 0.03 -0.04 2.99 2.98 1ie6A16 LYS 8 HE3 -0.00 -0.01 0.05 -0.04 2.99 2.98 1ie6A16 ARG 9 H -0.01 0.09 0.18 -0.55 8.46 8.17 1ie6A16 ARG 9 HA -0.01 0.32 0.59 -0.75 4.34 4.50 1ie6A16 ARG 9 HB2 -0.01 -0.00 0.14 -0.04 1.90 1.99 1ie6A16 ARG 9 HB3 -0.00 -0.06 0.11 -0.04 1.80 1.81 1ie6A16 ARG 9 HG2 -0.00 -0.05 -0.08 -0.04 1.67 1.50 1ie6A16 ARG 9 HG3 -0.00 0.04 -0.20 -0.04 1.67 1.46 1ie6A16 ARG 9 HD2 -0.01 0.09 0.06 -0.04 3.22 3.32 1ie6A16 ARG 9 HD3 -0.00 -0.06 0.01 -0.04 3.22 3.13 1ie6A16 CYS 10 H -0.00 0.51 0.15 -0.55 8.50 8.61 1ie6A16 CYS 10 HA 0.00 0.17 0.86 -0.75 4.58 4.86 1ie6A16 CYS 10 HB2 0.01 0.02 -0.10 -0.04 2.97 2.86 1ie6A16 CYS 10 HB3 0.01 0.07 -0.23 -0.04 2.97 2.78 1ie6A16 LYS 11 H 0.00 0.18 0.10 -0.55 8.42 8.15 1ie6A16 LYS 11 HA 0.00 0.15 0.51 -0.75 4.32 4.23 1ie6A16 LYS 11 HB2 0.00 0.03 0.05 -0.04 1.87 1.91 1ie6A16 LYS 11 HB3 0.00 -0.02 0.08 -0.04 1.79 1.81 1ie6A16 LYS 11 HG2 0.00 0.01 -0.01 -0.04 1.46 1.42 1ie6A16 LYS 11 HG3 0.00 0.00 0.00 -0.04 1.46 1.42 1ie6A16 LYS 11 HD2 0.00 0.02 0.08 -0.04 1.69 1.76 1ie6A16 LYS 11 HD3 0.00 0.00 0.01 -0.04 1.68 1.65 1ie6A16 LYS 11 HE2 0.00 -0.01 0.01 -0.04 2.99 2.96 1ie6A16 LYS 11 HE3 0.00 0.01 0.02 -0.04 2.99 2.98 1ie6A16 ALA 12 H 0.00 0.05 -0.13 -0.55 8.40 7.77 1ie6A16 ALA 12 HA 0.00 0.27 0.74 -0.75 4.34 4.59 1ie6A16 ALA 12 HB3 0.00 0.02 -0.03 -0.04 1.41 1.36 1ie6A16 ASP 13 H 0.00 0.30 0.09 -0.55 8.40 8.25 1ie6A16 ASP 13 HA 0.01 -0.08 0.22 -0.75 4.63 4.03 1ie6A16 ASP 13 HB2 0.01 -0.01 0.11 -0.04 2.71 2.78 1ie6A16 ASP 13 HB3 0.01 0.14 -0.07 -0.04 2.70 2.74 1ie6A16 ASN 14 H 0.01 0.02 -0.40 -0.55 8.53 7.62 1ie6A16 ASN 14 HA 0.01 0.14 0.59 -0.75 4.76 4.75 1ie6A16 ASN 14 HB2 0.00 0.09 0.07 -0.04 2.88 3.00 1ie6A16 ASN 14 HB3 0.00 -0.08 0.05 -0.04 2.79 2.72 1ie6A16 ASN 14 HD21 0.00 -0.16 -0.07 -0.04 7.03 6.77 1ie6A16 ASN 14 HD22 0.00 0.04 -0.13 -0.04 7.74 7.61 1ie6A16 ASP 15 H 0.01 0.04 -0.26 -0.55 8.40 7.64 1ie6A16 ASP 15 HA 0.01 0.07 0.32 -0.75 4.63 4.27 1ie6A16 ASP 15 HB2 0.01 0.05 0.26 -0.04 2.71 2.98 1ie6A16 ASP 15 HB3 0.01 -0.02 0.02 -0.04 2.70 2.66 1ie6A16 CYS 16 H 0.01 0.09 -0.75 -0.55 8.50 7.30 1ie6A16 CYS 16 HA 0.02 0.04 0.57 -0.75 4.58 4.46 1ie6A16 CYS 16 HB2 0.03 -0.03 -0.07 -0.04 2.97 2.85 1ie6A16 CYS 16 HB3 0.05 0.06 0.01 -0.04 2.97 3.05 1ie6A16 CYS 17 H 0.03 0.74 0.25 -0.55 8.50 8.97 1ie6A16 CYS 17 HA 0.01 0.17 0.51 -0.75 4.58 4.52 1ie6A16 CYS 17 HB2 0.02 0.17 0.09 -0.04 2.97 3.21 1ie6A16 CYS 17 HB3 0.01 -0.04 -0.05 -0.04 2.97 2.85 1ie6A16 GLY 18 H 0.03 0.02 -0.29 -0.55 8.43 7.64 1ie6A16 GLY 18 HA2 -0.02 0.16 0.55 -0.51 4.01 4.19 1ie6A16 GLY 18 HA3 0.00 0.06 0.23 -0.51 4.01 3.80 1ie6A16 LYS 19 H 0.01 0.18 -0.64 -0.55 8.42 7.42 1ie6A16 LYS 19 HA 0.01 0.04 0.36 -0.75 4.32 3.98 1ie6A16 LYS 19 HB2 -0.00 0.26 -0.08 -0.04 1.87 2.01 1ie6A16 LYS 19 HB3 0.00 -0.11 0.13 -0.04 1.79 1.78 1ie6A16 LYS 19 HG2 0.00 0.14 -0.06 -0.04 1.46 1.51 1ie6A16 LYS 19 HG3 -0.00 0.12 -0.52 -0.04 1.46 1.01 1ie6A16 LYS 19 HD2 -0.00 -0.07 -0.01 -0.04 1.69 1.56 1ie6A16 LYS 19 HD3 -0.00 -0.00 -0.03 -0.04 1.68 1.61 1ie6A16 LYS 19 HE2 -0.00 0.02 -0.07 -0.04 2.99 2.89 1ie6A16 LYS 19 HE3 -0.00 -0.06 -0.03 -0.04 2.99 2.86 1ie6A16 LYS 20 H 0.02 -0.10 -0.82 -0.55 8.42 6.98 1ie6A16 LYS 20 HA 0.01 0.08 0.73 -0.75 4.32 4.39 1ie6A16 LYS 20 HB2 0.01 0.19 -0.22 -0.04 1.87 1.80 1ie6A16 LYS 20 HB3 0.02 -0.00 0.15 -0.04 1.79 1.92 1ie6A16 LYS 20 HG2 0.01 -0.04 0.06 -0.04 1.46 1.45 1ie6A16 LYS 20 HG3 0.01 0.07 -0.01 -0.04 1.46 1.49 1ie6A16 LYS 20 HD2 0.00 -0.02 -0.00 -0.04 1.69 1.63 1ie6A16 LYS 20 HD3 0.00 0.00 0.00 -0.04 1.68 1.65 1ie6A16 LYS 20 HE2 0.02 0.02 -0.02 -0.04 2.99 2.96 1ie6A16 LYS 20 HE3 0.01 -0.02 -0.00 -0.04 2.99 2.93 1ie6A16 CYS 21 H 0.02 0.18 0.03 -0.55 8.50 8.18 1ie6A16 CYS 21 HA 0.03 -0.05 0.51 -0.75 4.58 4.32 1ie6A16 CYS 21 HB2 0.02 0.15 -0.04 -0.04 2.97 3.06 1ie6A16 CYS 21 HB3 0.01 -0.08 -0.21 -0.04 2.97 2.65 1ie6A16 LYS 22 H 0.01 0.35 0.01 -0.55 8.42 8.24 1ie6A16 LYS 22 HA 0.01 0.03 0.85 -0.75 4.32 4.46 1ie6A16 LYS 22 HB2 0.02 0.11 -0.26 -0.04 1.87 1.70 1ie6A16 LYS 22 HB3 0.01 0.06 0.10 -0.04 1.79 1.92 1ie6A16 LYS 22 HG2 0.01 0.08 -0.11 -0.04 1.46 1.39 1ie6A16 LYS 22 HG3 0.01 -0.12 0.08 -0.04 1.46 1.39 1ie6A16 LYS 22 HD2 0.02 0.05 -0.03 -0.04 1.69 1.69 1ie6A16 LYS 22 HD3 0.02 0.01 -0.04 -0.04 1.68 1.63 1ie6A16 LYS 22 HE2 0.01 0.01 -0.04 -0.04 2.99 2.93 1ie6A16 LYS 22 HE3 0.01 -0.03 -0.03 -0.04 2.99 2.89 1ie6A16 ARG 23 H 0.00 -0.13 0.18 -0.55 8.46 7.96 1ie6A16 ARG 23 HA 0.00 0.20 0.14 -0.75 4.34 3.94 1ie6A16 ARG 23 HB2 0.00 -0.18 -0.10 -0.04 1.90 1.58 1ie6A16 ARG 23 HB3 0.00 0.02 -0.26 -0.04 1.80 1.53 1ie6A16 ARG 23 HG2 0.00 0.06 -0.05 -0.04 1.67 1.64 1ie6A16 ARG 23 HG3 0.00 0.02 -0.12 -0.04 1.67 1.54 1ie6A16 ARG 23 HD2 0.00 -0.00 -0.22 -0.04 3.22 2.95 1ie6A16 ARG 23 HD3 0.00 0.07 -0.12 -0.04 3.22 3.13 1ie6A16 ARG 24 H -0.00 0.21 0.01 -0.55 8.46 8.13 1ie6A16 ARG 24 HA -0.00 0.17 0.48 -0.75 4.34 4.24 1ie6A16 ARG 24 HB2 -0.00 -0.00 0.11 -0.04 1.90 1.97 1ie6A16 ARG 24 HB3 -0.00 0.01 0.18 -0.04 1.80 1.94 1ie6A16 ARG 24 HG2 -0.00 0.01 0.07 -0.04 1.67 1.70 1ie6A16 ARG 24 HG3 -0.00 0.03 0.14 -0.04 1.67 1.79 1ie6A16 ARG 24 HD2 -0.00 0.03 -0.01 -0.04 3.22 3.19 1ie6A16 ARG 24 HD3 -0.00 -0.01 0.00 -0.04 3.22 3.16 1ie6A16 GLY 25 H 0.00 0.32 -0.69 -0.55 8.43 7.51 1ie6A16 GLY 25 HA2 0.00 0.14 0.46 -0.51 4.01 4.10 1ie6A16 GLY 25 HA3 0.00 0.01 0.22 -0.51 4.01 3.73 1ie6A16 THR 26 H 0.00 0.08 -0.13 -0.55 8.28 7.69 1ie6A16 THR 26 HA 0.00 0.20 0.73 -0.75 4.39 4.57 1ie6A16 THR 26 HB 0.00 0.02 -0.23 -0.04 4.32 4.08 1ie6A16 THR 26 HG23 0.00 0.01 -0.00 -0.04 1.22 1.19 1ie6A16 ASN 27 H 0.00 0.13 -0.07 -0.55 8.53 8.05 1ie6A16 ASN 27 HA 0.01 -0.29 0.51 -0.75 4.76 4.23 1ie6A16 ASN 27 HB2 0.01 -0.01 -0.20 -0.04 2.88 2.64 1ie6A16 ASN 27 HB3 0.01 0.29 0.17 -0.04 2.79 3.22 1ie6A16 ASN 27 HD21 0.01 0.10 0.01 -0.04 7.03 7.11 1ie6A16 ASN 27 HD22 0.01 -0.05 0.01 -0.04 7.74 7.67 1ie6A16 ALA 28 H 0.01 -0.16 0.03 -0.55 8.40 7.73 1ie6A16 ALA 28 HA 0.00 0.13 0.35 -0.75 4.34 4.07 1ie6A16 ALA 28 HB3 0.00 0.01 -0.19 -0.04 1.41 1.19 1ie6A16 GLU 29 H 0.00 -0.12 -0.09 -0.55 8.60 7.85 1ie6A16 GLU 29 HA 0.00 -0.02 0.13 -0.75 4.29 3.66 1ie6A16 GLU 29 HB2 0.00 -0.02 -0.75 -0.04 2.09 1.28 1ie6A16 GLU 29 HB3 0.00 0.03 0.05 -0.04 1.99 2.03 1ie6A16 GLU 29 HG2 0.00 0.06 -0.20 -0.04 2.34 2.16 1ie6A16 GLU 29 HG3 0.00 0.04 0.16 -0.04 2.34 2.50 1ie6A16 LYS 30 H 0.00 0.02 -0.27 -0.55 8.42 7.62 1ie6A16 LYS 30 HA -0.00 0.19 0.65 -0.75 4.32 4.41 1ie6A16 LYS 30 HB2 -0.00 0.11 -0.05 -0.04 1.87 1.88 1ie6A16 LYS 30 HB3 -0.01 0.09 0.15 -0.04 1.79 1.99 1ie6A16 LYS 30 HG2 -0.00 0.09 -0.06 -0.04 1.46 1.44 1ie6A16 LYS 30 HG3 -0.00 -0.10 0.08 -0.04 1.46 1.39 1ie6A16 LYS 30 HD2 -0.00 0.01 0.06 -0.04 1.69 1.71 1ie6A16 LYS 30 HD3 -0.00 0.13 0.19 -0.04 1.68 1.95 1ie6A16 LYS 30 HE2 -0.00 0.01 0.05 -0.04 2.99 3.01 1ie6A16 LYS 30 HE3 -0.00 -0.02 0.04 -0.04 2.99 2.97 1ie6A16 ARG 31 H -0.01 0.46 0.14 -0.55 8.46 8.51 1ie6A16 ARG 31 HA -0.01 0.19 0.62 -0.75 4.34 4.38 1ie6A16 ARG 31 HB2 -0.02 -0.07 -0.11 -0.04 1.90 1.66 1ie6A16 ARG 31 HB3 -0.03 0.06 -0.11 -0.04 1.80 1.67 1ie6A16 ARG 31 HG2 -0.05 0.06 -0.06 -0.04 1.67 1.58 1ie6A16 ARG 31 HG3 -0.03 -0.08 -0.68 -0.04 1.67 0.84 1ie6A16 ARG 31 HD2 -0.02 -0.03 0.02 -0.04 3.22 3.15 1ie6A16 ARG 31 HD3 -0.02 -0.07 -0.19 -0.04 3.22 2.90 1ie6A16 CYS 32 H -0.01 0.65 -0.11 -0.55 8.50 8.48 1ie6A16 CYS 32 HA 0.03 -0.13 0.29 -0.75 4.58 4.02 1ie6A16 CYS 32 HB2 0.01 -0.31 -0.01 -0.04 2.97 2.62 1ie6A16 CYS 32 HB3 0.07 -0.02 0.08 -0.04 2.97 3.07 1ie6A16 ARG 33 H 0.08 0.28 0.17 -0.55 8.46 8.43 1ie6A16 ARG 33 HA 0.04 0.31 0.65 -0.75 4.34 4.60 1ie6A16 ARG 33 HB2 0.06 0.03 -0.02 -0.04 1.90 1.92 1ie6A16 ARG 33 HB3 0.06 -0.01 0.02 -0.04 1.80 1.83 1ie6A16 ARG 33 HG2 -0.03 0.14 -1.16 -0.04 1.67 0.57 1ie6A16 ARG 33 HG3 0.01 -0.08 -0.06 -0.04 1.67 1.50 1ie6A16 ARG 33 HD2 0.00 -0.06 -0.05 -0.04 3.22 3.08 1ie6A16 ARG 33 HD3 -0.03 0.02 -0.08 -0.04 3.22 3.09