============================================================================= 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. TYR 17 0.840 62.946 32.109 13.550 -99.200 -91.000 HIS 18 0.900 58.800 41.584 13.941 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1unwB1 ARG 1 HA -0.00 -0.02 0.21 -0.75 4.34 3.77 1unwB1 ARG 1 HB2 -0.00 0.05 0.06 -0.04 1.90 1.98 1unwB1 ARG 1 HB3 -0.00 0.02 -0.01 -0.04 1.80 1.77 1unwB1 ARG 1 HG2 -0.00 -0.03 -0.08 -0.04 1.67 1.52 1unwB1 ARG 1 HG3 -0.00 -0.03 0.08 -0.04 1.67 1.68 1unwB1 ARG 1 HD2 -0.00 0.03 0.01 -0.04 3.22 3.21 1unwB1 ARG 1 HD3 -0.00 0.02 -0.02 -0.04 3.22 3.18 1unwB1 MET 2 H 0.00 0.32 0.14 -0.55 8.47 8.38 1unwB1 MET 2 HA 0.00 0.09 0.56 -0.75 4.52 4.42 1unwB1 MET 2 HB2 0.00 0.02 0.11 -0.04 2.15 2.24 1unwB1 MET 2 HB3 0.00 0.02 0.09 -0.04 2.03 2.10 1unwB1 MET 2 HG2 0.00 0.02 0.05 -0.04 2.63 2.66 1unwB1 MET 2 HG3 0.00 0.01 0.10 -0.04 2.56 2.63 1unwB1 MET 2 HE3 0.00 0.01 0.04 -0.04 2.10 2.11 1unwB1 LYS 3 H 0.00 0.20 -0.12 -0.55 8.42 7.94 1unwB1 LYS 3 HA 0.00 0.09 0.38 -0.75 4.32 4.04 1unwB1 LYS 3 HB2 0.00 0.03 0.07 -0.04 1.87 1.93 1unwB1 LYS 3 HB3 0.00 0.04 0.04 -0.04 1.79 1.83 1unwB1 LYS 3 HG2 0.00 -0.03 0.11 -0.04 1.46 1.49 1unwB1 LYS 3 HG3 0.00 0.04 0.02 -0.04 1.46 1.48 1unwB1 LYS 3 HD2 0.00 0.00 -0.32 -0.04 1.69 1.33 1unwB1 LYS 3 HD3 0.00 -0.00 -0.04 -0.04 1.68 1.60 1unwB1 LYS 3 HE2 0.00 0.02 -0.04 -0.04 2.99 2.93 1unwB1 LYS 3 HE3 0.00 0.02 -0.02 -0.04 2.99 2.95 1unwB1 GLN 4 H 0.00 0.13 -0.40 -0.55 8.47 7.66 1unwB1 GLN 4 HA 0.00 0.12 0.65 -0.75 4.36 4.37 1unwB1 GLN 4 HB2 -0.00 0.15 0.07 -0.04 2.15 2.33 1unwB1 GLN 4 HB3 -0.00 0.02 0.06 -0.04 2.02 2.06 1unwB1 GLN 4 HG2 -0.00 0.03 0.00 -0.04 2.40 2.39 1unwB1 GLN 4 HG3 0.00 -0.16 -0.01 -0.04 2.39 2.19 1unwB1 GLN 4 HE21 -0.00 0.03 0.04 -0.04 6.97 7.00 1unwB1 GLN 4 HE22 -0.00 -0.01 0.03 -0.04 7.69 7.66 1unwB1 ILE 5 H -0.00 0.38 -0.07 -0.55 8.25 8.01 1unwB1 ILE 5 HA -0.00 0.06 0.58 -0.75 4.18 4.06 1unwB1 ILE 5 HB -0.00 0.21 0.21 -0.04 1.89 2.27 1unwB1 ILE 5 HG12 -0.00 -0.03 0.07 -0.04 1.49 1.49 1unwB1 ILE 5 HG13 -0.00 0.18 0.13 -0.04 1.21 1.48 1unwB1 ILE 5 HG23 -0.00 -0.01 -0.06 -0.04 0.93 0.82 1unwB1 ILE 5 HD13 -0.00 -0.01 0.02 -0.04 0.88 0.85 1unwB1 GLU 6 H 0.00 0.26 -0.31 -0.55 8.60 8.01 1unwB1 GLU 6 HA 0.00 0.03 0.35 -0.75 4.29 3.92 1unwB1 GLU 6 HB2 0.00 0.06 0.16 -0.04 2.09 2.27 1unwB1 GLU 6 HB3 0.00 0.03 -0.06 -0.04 1.99 1.92 1unwB1 GLU 6 HG2 0.00 0.00 -0.00 -0.04 2.34 2.31 1unwB1 GLU 6 HG3 0.00 -0.03 0.05 -0.04 2.34 2.32 1unwB1 ASP 7 H 0.00 0.33 -0.21 -0.55 8.40 7.97 1unwB1 ASP 7 HA 0.00 0.05 0.57 -0.75 4.63 4.51 1unwB1 ASP 7 HB2 0.00 0.16 0.09 -0.04 2.71 2.92 1unwB1 ASP 7 HB3 0.00 -0.03 0.01 -0.04 2.70 2.64 1unwB1 LYS 8 H -0.00 0.33 -0.34 -0.55 8.42 7.85 1unwB1 LYS 8 HA -0.00 0.06 0.52 -0.75 4.32 4.15 1unwB1 LYS 8 HB2 -0.00 0.13 0.20 -0.04 1.87 2.16 1unwB1 LYS 8 HB3 -0.00 0.01 0.00 -0.04 1.79 1.76 1unwB1 LYS 8 HG2 -0.00 0.00 0.02 -0.04 1.46 1.44 1unwB1 LYS 8 HG3 -0.01 -0.04 0.06 -0.04 1.46 1.44 1unwB1 LYS 8 HD2 -0.00 -0.07 -0.06 -0.04 1.69 1.52 1unwB1 LYS 8 HD3 -0.00 0.06 0.02 -0.04 1.68 1.72 1unwB1 LYS 8 HE2 -0.00 0.00 -0.00 -0.04 2.99 2.95 1unwB1 LYS 8 HE3 -0.00 -0.02 -0.01 -0.04 2.99 2.92 1unwB1 LEU 9 H -0.00 0.51 -0.01 -0.55 8.37 8.33 1unwB1 LEU 9 HA -0.01 0.02 0.47 -0.75 4.35 4.07 1unwB1 LEU 9 HB2 -0.00 0.08 0.22 -0.04 1.64 1.90 1unwB1 LEU 9 HB3 -0.00 -0.01 0.07 -0.04 1.64 1.65 1unwB1 LEU 9 HG -0.00 0.14 0.13 -0.04 1.64 1.87 1unwB1 LEU 9 HD13 -0.00 -0.02 -0.04 -0.04 0.93 0.83 1unwB1 LEU 9 HD23 -0.01 -0.01 0.03 -0.04 0.89 0.86 1unwB1 GLU 10 H 0.00 0.44 -0.27 -0.55 8.60 8.23 1unwB1 GLU 10 HA 0.01 0.01 0.35 -0.75 4.29 3.91 1unwB1 GLU 10 HB2 0.01 0.11 0.16 -0.04 2.09 2.33 1unwB1 GLU 10 HB3 0.02 -0.04 0.03 -0.04 1.99 1.97 1unwB1 GLU 10 HG2 0.01 0.17 0.13 -0.04 2.34 2.61 1unwB1 GLU 10 HG3 0.01 -0.02 0.03 -0.04 2.34 2.32 1unwB1 GLU 11 H 0.00 0.39 -0.27 -0.55 8.60 8.17 1unwB1 GLU 11 HA 0.01 -0.00 0.42 -0.75 4.29 3.96 1unwB1 GLU 11 HB2 -0.00 0.20 0.23 -0.04 2.09 2.49 1unwB1 GLU 11 HB3 -0.01 0.12 0.21 -0.04 1.99 2.27 1unwB1 GLU 11 HG2 -0.01 -0.04 -0.01 -0.04 2.34 2.24 1unwB1 GLU 11 HG3 -0.00 -0.03 0.07 -0.04 2.34 2.34 1unwB1 ILE 12 H -0.01 0.66 -0.12 -0.55 8.25 8.23 1unwB1 ILE 12 HA -0.02 0.00 0.43 -0.75 4.18 3.84 1unwB1 ILE 12 HB -0.02 0.13 0.24 -0.04 1.89 2.19 1unwB1 ILE 12 HG12 -0.02 -0.04 0.03 -0.04 1.49 1.42 1unwB1 ILE 12 HG13 -0.01 0.08 0.04 -0.04 1.21 1.27 1unwB1 ILE 12 HG23 -0.04 -0.02 -0.07 -0.04 0.93 0.76 1unwB1 ILE 12 HD13 -0.01 -0.03 -0.07 -0.04 0.88 0.73 1unwB1 LEU 13 H -0.04 0.57 -0.10 -0.55 8.37 8.25 1unwB1 LEU 13 HA -0.19 -0.01 0.44 -0.75 4.35 3.82 1unwB1 LEU 13 HB2 -0.02 0.10 0.22 -0.04 1.64 1.90 1unwB1 LEU 13 HB3 -0.11 -0.04 0.05 -0.04 1.64 1.49 1unwB1 LEU 13 HG -0.07 0.01 0.05 -0.04 1.64 1.59 1unwB1 LEU 13 HD13 -0.00 -0.02 -0.06 -0.04 0.93 0.81 1unwB1 LEU 13 HD23 -0.17 -0.02 0.03 -0.04 0.89 0.70 1unwB1 SER 14 H 0.01 0.62 -0.07 -0.55 8.46 8.48 1unwB1 SER 14 HA 0.22 -0.02 0.45 -0.75 4.49 4.39 1unwB1 SER 14 HB2 0.03 0.13 0.15 -0.04 3.95 4.22 1unwB1 SER 14 HB3 0.07 -0.07 0.04 -0.04 3.93 3.94 1unwB1 LYS 15 H -0.01 0.56 -0.15 -0.55 8.42 8.27 1unwB1 LYS 15 HA 0.04 -0.01 0.53 -0.75 4.32 4.13 1unwB1 LYS 15 HB2 -0.01 0.19 0.20 -0.04 1.87 2.21 1unwB1 LYS 15 HB3 -0.00 0.01 -0.02 -0.04 1.79 1.74 1unwB1 LYS 15 HG2 -0.00 -0.02 0.02 -0.04 1.46 1.42 1unwB1 LYS 15 HG3 0.01 -0.05 0.08 -0.04 1.46 1.46 1unwB1 LYS 15 HD2 -0.02 -0.01 0.03 -0.04 1.69 1.65 1unwB1 LYS 15 HD3 -0.02 0.01 -0.00 -0.04 1.68 1.63 1unwB1 LYS 15 HE2 -0.02 -0.01 0.01 -0.04 2.99 2.93 1unwB1 LYS 15 HE3 -0.07 -0.02 0.02 -0.04 2.99 2.88 1unwB1 LEU 16 H -0.09 0.52 -0.16 -0.55 8.37 8.09 1unwB1 LEU 16 HA -0.03 -0.00 0.52 -0.75 4.35 4.08 1unwB1 LEU 16 HB2 -0.27 0.15 0.20 -0.04 1.64 1.69 1unwB1 LEU 16 HB3 -0.14 -0.06 0.04 -0.04 1.64 1.44 1unwB1 LEU 16 HG -0.07 0.24 0.07 -0.04 1.64 1.83 1unwB1 LEU 16 HD13 -0.10 -0.03 -0.06 -0.04 0.93 0.71 1unwB1 LEU 16 HD23 -0.04 -0.02 0.01 -0.04 0.89 0.80 1unwB1 TYR 17 H -0.20 0.53 -0.06 -0.55 8.29 8.01 1unwB1 TYR 17 HA 0.02 0.01 0.47 -0.75 4.56 4.31 1unwB1 TYR 17 HB2 0.04 0.16 0.23 -0.04 3.06 3.44 1unwB1 TYR 17 HB3 0.03 -0.04 0.04 -0.04 2.98 2.97 1unwB1 TYR 17 HD2 0.01 -0.03 0.02 -0.04 7.15 7.12 1unwB1 TYR 17 HE2 0.01 -0.03 -0.04 -0.04 6.85 6.75 1unwB1 HIS 18 H 0.22 0.54 -0.08 -0.55 8.41 8.55 1unwB1 HIS 18 HA 0.05 -0.02 0.36 -0.75 4.63 4.28 1unwB1 HIS 18 HB2 0.05 0.04 0.18 -0.04 3.26 3.49 1unwB1 HIS 18 HB3 0.03 0.17 0.23 -0.04 3.20 3.59 1unwB1 HIS 18 HD2 0.01 0.02 -0.08 -0.04 6.97 6.88 1unwB1 HIS 18 HE1 0.01 -0.00 0.01 -0.04 7.75 7.73 1unwB1 ILE 19 H 0.08 0.51 -0.21 -0.55 8.25 8.08 1unwB1 ILE 19 HA -0.05 0.00 0.37 -0.75 4.18 3.75 1unwB1 ILE 19 HB 0.02 0.08 0.17 -0.04 1.89 2.11 1unwB1 ILE 19 HG12 0.06 -0.06 0.03 -0.04 1.49 1.48 1unwB1 ILE 19 HG13 0.11 0.11 0.09 -0.04 1.21 1.48 1unwB1 ILE 19 HG23 0.00 -0.02 -0.11 -0.04 0.93 0.77 1unwB1 ILE 19 HD13 0.02 -0.02 -0.04 -0.04 0.88 0.80 1unwB1 GLU 20 H 0.02 0.73 -0.02 -0.55 8.60 8.79 1unwB1 GLU 20 HA 0.00 -0.02 0.52 -0.75 4.29 4.04 1unwB1 GLU 20 HB2 0.06 0.28 0.32 -0.04 2.09 2.71 1unwB1 GLU 20 HB3 0.06 -0.02 0.05 -0.04 1.99 2.04 1unwB1 GLU 20 HG2 0.03 -0.04 0.07 -0.04 2.34 2.35 1unwB1 GLU 20 HG3 0.01 -0.03 0.07 -0.04 2.34 2.36 1unwB1 ASN 21 H -0.00 0.65 -0.17 -0.55 8.53 8.46 1unwB1 ASN 21 HA -0.02 0.01 0.46 -0.75 4.76 4.46 1unwB1 ASN 21 HB2 -0.08 0.11 0.18 -0.04 2.88 3.05 1unwB1 ASN 21 HB3 -0.04 -0.06 0.09 -0.04 2.79 2.73 1unwB1 ASN 21 HD21 0.02 -0.05 -0.05 -0.04 7.03 6.91 1unwB1 ASN 21 HD22 0.03 -0.03 -0.06 -0.04 7.74 7.65 1unwB1 GLU 22 H -0.14 0.49 -0.08 -0.55 8.60 8.33 1unwB1 GLU 22 HA -0.11 -0.00 0.32 -0.75 4.29 3.74 1unwB1 GLU 22 HB2 -0.10 0.10 0.20 -0.04 2.09 2.25 1unwB1 GLU 22 HB3 -0.07 -0.06 0.04 -0.04 1.99 1.86 1unwB1 GLU 22 HG2 -0.29 -0.06 0.05 -0.04 2.34 1.99 1unwB1 GLU 22 HG3 -0.54 0.26 0.05 -0.04 2.34 2.07 1unwB1 GLY 23 H -0.04 0.64 -0.09 -0.55 8.43 8.39 1unwB1 GLY 23 HA2 -0.02 -0.02 0.51 -0.51 4.01 3.97 1unwB1 GLY 23 HA3 -0.02 0.06 0.32 -0.51 4.01 3.87 1unwB1 ALA 24 H -0.02 0.42 -0.26 -0.55 8.40 7.99 1unwB1 ALA 24 HA -0.01 0.03 0.63 -0.75 4.34 4.24 1unwB1 ALA 24 HB3 -0.01 0.01 0.13 -0.04 1.41 1.50 1unwB1 ARG 25 H -0.03 0.61 0.02 -0.55 8.46 8.51 1unwB1 ARG 25 HA -0.01 0.02 0.47 -0.75 4.34 4.06 1unwB1 ARG 25 HB2 -0.03 0.14 0.22 -0.04 1.90 2.19 1unwB1 ARG 25 HB3 -0.02 -0.03 -0.03 -0.04 1.80 1.68 1unwB1 ARG 25 HG2 -0.02 -0.04 0.06 -0.04 1.67 1.63 1unwB1 ARG 25 HG3 -0.03 0.16 0.08 -0.04 1.67 1.83 1unwB1 ARG 25 HD2 -0.02 -0.04 -0.00 -0.04 3.22 3.12 1unwB1 ARG 25 HD3 -0.03 -0.01 0.00 -0.04 3.22 3.14 1unwB1 ILE 26 H -0.02 0.48 -0.07 -0.55 8.25 8.10 1unwB1 ILE 26 HA -0.01 -0.01 0.46 -0.75 4.18 3.87 1unwB1 ILE 26 HB -0.01 0.09 0.17 -0.04 1.89 2.10 1unwB1 ILE 26 HG12 -0.01 -0.05 0.06 -0.04 1.49 1.45 1unwB1 ILE 26 HG13 -0.02 0.08 0.14 -0.04 1.21 1.37 1unwB1 ILE 26 HG23 -0.01 -0.01 -0.11 -0.04 0.93 0.76 1unwB1 ILE 26 HD13 -0.01 -0.02 -0.03 -0.04 0.88 0.78 1unwB1 LYS 27 H -0.01 0.48 -0.28 -0.55 8.42 8.05 1unwB1 LYS 27 HA -0.00 -0.04 0.35 -0.75 4.32 3.88 1unwB1 LYS 27 HB2 -0.01 0.10 0.19 -0.04 1.87 2.11 1unwB1 LYS 27 HB3 -0.01 0.14 0.23 -0.04 1.79 2.12 1unwB1 LYS 27 HG2 -0.00 0.02 -0.14 -0.04 1.46 1.30 1unwB1 LYS 27 HG3 -0.00 -0.05 0.03 -0.04 1.46 1.40 1unwB1 LYS 27 HD2 -0.00 -0.04 -0.01 -0.04 1.69 1.59 1unwB1 LYS 27 HD3 -0.00 -0.02 0.01 -0.04 1.68 1.63 1unwB1 LYS 27 HE2 -0.00 0.04 0.03 -0.04 2.99 3.02 1unwB1 LYS 27 HE3 -0.00 -0.00 -0.00 -0.04 2.99 2.94 1unwB1 LYS 28 H -0.01 0.58 -0.01 -0.55 8.42 8.42 1unwB1 LYS 28 HA -0.00 0.02 0.39 -0.75 4.32 3.98 1unwB1 LYS 28 HB2 -0.01 0.03 0.17 -0.04 1.87 2.03 1unwB1 LYS 28 HB3 -0.00 -0.03 0.03 -0.04 1.79 1.75 1unwB1 LYS 28 HG2 -0.01 0.11 0.09 -0.04 1.46 1.62 1unwB1 LYS 28 HG3 -0.01 -0.10 0.00 -0.04 1.46 1.32 1unwB1 LYS 28 HD2 -0.00 0.03 0.04 -0.04 1.69 1.71 1unwB1 LYS 28 HD3 -0.00 0.02 -0.00 -0.04 1.68 1.65 1unwB1 LYS 28 HE2 -0.00 -0.03 0.00 -0.04 2.99 2.92 1unwB1 LYS 28 HE3 -0.00 -0.04 0.00 -0.04 2.99 2.91 1unwB1 LEU 29 H -0.01 0.55 -0.15 -0.55 8.37 8.22 1unwB1 LEU 29 HA -0.00 -0.01 0.42 -0.75 4.35 4.00 1unwB1 LEU 29 HB2 -0.01 0.15 0.27 -0.04 1.64 2.02 1unwB1 LEU 29 HB3 -0.00 -0.05 0.06 -0.04 1.64 1.60 1unwB1 LEU 29 HG -0.00 -0.05 0.01 -0.04 1.64 1.56 1unwB1 LEU 29 HD13 -0.00 0.00 -0.01 -0.04 0.93 0.88 1unwB1 LEU 29 HD23 -0.00 -0.03 -0.04 -0.04 0.89 0.77 1unwB1 LEU 30 H -0.00 0.40 0.07 -0.55 8.37 8.29 1unwB1 LEU 30 HA -0.00 -0.08 0.43 -0.75 4.35 3.95 1unwB1 LEU 30 HB2 -0.00 0.13 0.12 -0.04 1.64 1.85 1unwB1 LEU 30 HB3 -0.00 -0.09 0.02 -0.04 1.64 1.53 1unwB1 LEU 30 HG -0.00 0.17 0.14 -0.04 1.64 1.90 1unwB1 LEU 30 HD13 -0.00 -0.04 -0.02 -0.04 0.93 0.83 1unwB1 LEU 30 HD23 -0.00 -0.03 0.05 -0.04 0.89 0.86 1unwB1 GLY 31 H -0.00 0.41 -0.42 -0.55 8.43 7.87 1unwB1 GLY 31 HA2 -0.00 -0.10 0.37 -0.51 4.01 3.77 1unwB1 GLY 31 HA3 -0.00 -0.18 0.16 -0.51 4.01 3.47