============================================================================= 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 61.786 58.945 35.178 -99.200 -91.000 HIS 18 0.900 61.365 51.440 27.710 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1untA1 ARG 1 HA 0.00 -0.01 0.13 -0.75 4.34 3.71 1untA1 MET 2 H 0.00 -0.30 0.05 -0.55 8.47 7.68 1untA1 MET 2 HA 0.00 0.12 0.39 -0.75 4.52 4.28 1untA1 MET 2 HB2 0.00 0.24 -0.57 -0.04 2.15 1.78 1untA1 MET 2 HB3 0.00 0.02 -0.00 -0.04 2.03 2.01 1untA1 MET 2 HG2 0.00 0.05 -0.08 -0.04 2.63 2.56 1untA1 MET 2 HG3 0.00 -0.04 -0.26 -0.04 2.56 2.22 1untA1 MET 2 HE3 0.00 0.01 -0.03 -0.04 2.10 2.04 1untA1 LYS 3 H 0.00 0.26 0.10 -0.55 8.42 8.23 1untA1 GLN 4 H 0.00 -0.01 -0.13 -0.55 8.47 7.79 1untA1 GLN 4 HA 0.00 0.13 0.59 -0.75 4.36 4.33 1untA1 GLN 4 HB2 0.00 0.08 0.04 -0.04 2.15 2.23 1untA1 GLN 4 HB3 0.00 -0.08 0.02 -0.04 2.02 1.92 1untA1 GLN 4 HG2 0.00 0.06 -0.09 -0.04 2.40 2.32 1untA1 GLN 4 HG3 0.00 0.02 -0.44 -0.04 2.39 1.93 1untA1 GLN 4 HE21 0.00 0.04 0.04 -0.04 6.97 7.01 1untA1 GLN 4 HE22 0.00 -0.11 0.25 -0.04 7.69 7.80 1untA1 ILE 5 H 0.00 0.24 -0.12 -0.55 8.25 7.82 1untA1 ILE 5 HA 0.00 0.09 0.54 -0.75 4.18 4.06 1untA1 ILE 5 HB 0.00 0.13 0.29 -0.04 1.89 2.28 1untA1 ILE 5 HG12 0.00 0.02 0.06 -0.04 1.49 1.53 1untA1 ILE 5 HG13 0.00 -0.08 0.03 -0.04 1.21 1.12 1untA1 ILE 5 HG23 0.00 0.00 -0.05 -0.04 0.93 0.85 1untA1 ILE 5 HD13 0.00 0.02 0.10 -0.04 0.88 0.96 1untA1 GLU 6 H 0.00 0.51 0.08 -0.55 8.60 8.64 1untA1 GLU 6 HA 0.01 -0.00 0.41 -0.75 4.29 3.96 1untA1 GLU 6 HB2 0.01 0.05 0.20 -0.04 2.09 2.31 1untA1 GLU 6 HB3 0.01 0.13 0.16 -0.04 1.99 2.24 1untA1 GLU 6 HG2 0.01 -0.01 0.03 -0.04 2.34 2.32 1untA1 GLU 6 HG3 0.01 -0.01 0.07 -0.04 2.34 2.37 1untA1 ASP 7 H 0.01 0.24 -0.40 -0.55 8.40 7.69 1untA1 ASP 7 HA 0.01 0.02 0.26 -0.75 4.63 4.16 1untA1 ASP 7 HB2 0.00 0.10 0.12 -0.04 2.71 2.89 1untA1 ASP 7 HB3 0.01 -0.01 0.01 -0.04 2.70 2.67 1untA1 LYS 8 H 0.01 0.44 -0.12 -0.55 8.42 8.19 1untA1 LYS 8 HA 0.01 0.00 0.61 -0.75 4.32 4.19 1untA1 LYS 8 HB2 0.00 0.08 0.24 -0.04 1.87 2.15 1untA1 LYS 8 HB3 0.01 0.22 0.20 -0.04 1.79 2.17 1untA1 LYS 8 HG2 0.00 -0.01 0.03 -0.04 1.46 1.44 1untA1 LYS 8 HG3 0.00 -0.03 -0.15 -0.04 1.46 1.24 1untA1 LYS 8 HD2 0.00 -0.01 0.03 -0.04 1.69 1.68 1untA1 LYS 8 HD3 0.01 -0.06 0.18 -0.04 1.68 1.76 1untA1 LYS 8 HE2 0.00 -0.02 0.04 -0.04 2.99 2.98 1untA1 LYS 8 HE3 0.00 0.02 0.04 -0.04 2.99 3.01 1untA1 ALA 9 H 0.01 0.55 -0.10 -0.55 8.40 8.31 1untA1 ALA 9 HA 0.01 0.02 0.53 -0.75 4.34 4.15 1untA1 ALA 9 HB3 0.01 0.03 0.08 -0.04 1.41 1.49 1untA1 GLU 10 H 0.02 0.70 0.09 -0.55 8.60 8.86 1untA1 GLU 10 HA 0.03 -0.01 0.51 -0.75 4.29 4.07 1untA1 GLU 10 HB2 0.02 0.14 0.15 -0.04 2.09 2.36 1untA1 GLU 10 HB3 0.02 -0.04 0.02 -0.04 1.99 1.96 1untA1 GLU 10 HG2 0.02 -0.06 0.07 -0.04 2.34 2.33 1untA1 GLU 10 HG3 0.01 0.33 0.07 -0.04 2.34 2.71 1untA1 GLU 11 H 0.02 0.55 -0.19 -0.55 8.60 8.43 1untA1 GLU 11 HA 0.02 -0.02 0.43 -0.75 4.29 3.97 1untA1 GLU 11 HB2 0.01 0.08 0.18 -0.04 2.09 2.31 1untA1 GLU 11 HB3 0.01 0.18 0.22 -0.04 1.99 2.36 1untA1 GLU 11 HG2 0.01 -0.04 -0.04 -0.04 2.34 2.23 1untA1 GLU 11 HG3 0.01 -0.04 0.06 -0.04 2.34 2.34 1untA1 ILE 12 H 0.02 0.64 -0.09 -0.55 8.25 8.26 1untA1 ILE 12 HA 0.01 -0.05 0.49 -0.75 4.18 3.88 1untA1 ILE 12 HB 0.01 0.11 0.27 -0.04 1.89 2.23 1untA1 ILE 12 HG12 0.01 -0.07 0.06 -0.04 1.49 1.44 1untA1 ILE 12 HG13 0.01 0.13 0.13 -0.04 1.21 1.44 1untA1 ILE 12 HG23 -0.00 -0.03 -0.04 -0.04 0.93 0.82 1untA1 ILE 12 HD13 0.00 -0.03 -0.05 -0.04 0.88 0.76 1untA1 LEU 13 H 0.03 0.62 -0.06 -0.55 8.37 8.41 1untA1 LEU 13 HA -0.02 -0.04 0.36 -0.75 4.35 3.89 1untA1 LEU 13 HB2 0.04 0.11 0.20 -0.04 1.64 1.95 1untA1 LEU 13 HB3 0.12 0.04 0.03 -0.04 1.64 1.79 1untA1 LEU 13 HG 0.02 -0.01 0.04 -0.04 1.64 1.65 1untA1 LEU 13 HD13 0.16 -0.01 -0.00 -0.04 0.93 1.03 1untA1 LEU 13 HD23 -0.13 -0.02 0.06 -0.04 0.89 0.76 1untA1 SER 14 H 0.07 0.48 -0.30 -0.55 8.46 8.16 1untA1 SER 14 HA 0.24 -0.02 0.39 -0.75 4.49 4.34 1untA1 SER 14 HB2 0.07 0.04 0.13 -0.04 3.95 4.15 1untA1 SER 14 HB3 0.05 0.18 0.22 -0.04 3.93 4.33 1untA1 LYS 15 H 0.05 0.53 -0.01 -0.55 8.42 8.44 1untA1 LYS 15 HA 0.11 -0.01 0.58 -0.75 4.32 4.25 1untA1 LYS 15 HB2 0.04 0.07 0.08 -0.04 1.87 2.02 1untA1 LYS 15 HB3 0.06 -0.06 0.11 -0.04 1.79 1.86 1untA1 LYS 15 HG2 0.03 0.32 0.20 -0.04 1.46 1.97 1untA1 LYS 15 HG3 0.02 -0.04 0.05 -0.04 1.46 1.45 1untA1 LYS 15 HD2 0.02 -0.03 0.03 -0.04 1.69 1.67 1untA1 LYS 15 HD3 0.03 -0.05 0.04 -0.04 1.68 1.65 1untA1 LYS 15 HE2 0.02 0.03 0.03 -0.04 2.99 3.03 1untA1 LYS 15 HE3 0.01 -0.02 -0.03 -0.04 2.99 2.92 1untA1 LEU 16 H 0.02 0.46 -0.19 -0.55 8.37 8.12 1untA1 LEU 16 HA -0.02 -0.02 0.46 -0.75 4.35 4.01 1untA1 LEU 16 HB2 -0.14 0.16 0.23 -0.04 1.64 1.85 1untA1 LEU 16 HB3 -0.13 -0.06 0.10 -0.04 1.64 1.52 1untA1 LEU 16 HG -0.02 0.14 0.04 -0.04 1.64 1.76 1untA1 LEU 16 HD13 -0.06 -0.02 -0.03 -0.04 0.93 0.78 1untA1 LEU 16 HD23 -0.03 -0.02 0.01 -0.04 0.89 0.80 1untA1 TYR 17 H 0.04 0.54 -0.00 -0.55 8.29 8.31 1untA1 TYR 17 HA 0.01 -0.03 0.44 -0.75 4.56 4.23 1untA1 TYR 17 HB2 0.03 0.13 0.20 -0.04 3.06 3.38 1untA1 TYR 17 HB3 0.03 -0.04 0.02 -0.04 2.98 2.94 1untA1 TYR 17 HD2 0.01 -0.00 -0.01 -0.04 7.15 7.11 1untA1 TYR 17 HE2 0.01 -0.02 -0.02 -0.04 6.85 6.78 1untA1 HIS 18 H 0.22 0.60 -0.09 -0.55 8.41 8.60 1untA1 HIS 18 HA 0.06 -0.02 0.63 -0.75 4.63 4.54 1untA1 HIS 18 HB2 0.04 0.00 0.15 -0.04 3.26 3.42 1untA1 HIS 18 HB3 0.04 0.11 0.24 -0.04 3.20 3.55 1untA1 HIS 18 HD2 0.01 0.02 -0.05 -0.04 6.97 6.91 1untA1 HIS 18 HE1 0.01 -0.01 0.00 -0.04 7.75 7.72 1untA1 ILE 19 H 0.04 0.73 -0.02 -0.55 8.25 8.44 1untA1 ILE 19 HA -0.15 -0.03 0.57 -0.75 4.18 3.82 1untA1 ILE 19 HB -0.02 0.12 0.23 -0.04 1.89 2.17 1untA1 ILE 19 HG12 -0.01 -0.06 0.05 -0.04 1.49 1.44 1untA1 ILE 19 HG13 0.04 0.07 0.09 -0.04 1.21 1.38 1untA1 ILE 19 HG23 -0.04 -0.02 -0.09 -0.04 0.93 0.74 1untA1 ILE 19 HD13 0.01 -0.02 -0.07 -0.04 0.88 0.75 1untA1 GLU 20 H -0.02 0.62 -0.06 -0.55 8.60 8.60 1untA1 GLU 20 HA -0.03 -0.01 0.48 -0.75 4.29 3.98 1untA1 GLU 20 HB2 0.07 0.13 0.19 -0.04 2.09 2.44 1untA1 GLU 20 HB3 0.02 -0.07 0.07 -0.04 1.99 1.97 1untA1 GLU 20 HG2 -0.06 0.23 0.08 -0.04 2.34 2.54 1untA1 GLU 20 HG3 -0.07 -0.06 -0.01 -0.04 2.34 2.16 1untA1 ASN 21 H -0.01 0.51 -0.05 -0.55 8.53 8.43 1untA1 ASN 21 HA -0.00 -0.01 0.52 -0.75 4.76 4.51 1untA1 ASN 21 HB2 -0.05 0.14 0.20 -0.04 2.88 3.13 1untA1 ASN 21 HB3 -0.00 -0.06 0.04 -0.04 2.79 2.73 1untA1 ASN 21 HD21 0.07 -0.04 -0.01 -0.04 7.03 7.00 1untA1 ASN 21 HD22 0.11 -0.01 0.05 -0.04 7.74 7.84 1untA1 GLU 22 H -0.19 0.60 -0.06 -0.55 8.60 8.41 1untA1 GLU 22 HA -0.08 -0.01 0.53 -0.75 4.29 3.98 1untA1 GLU 22 HB2 -0.14 0.18 0.21 -0.04 2.09 2.30 1untA1 GLU 22 HB3 -0.08 -0.06 0.02 -0.04 1.99 1.82 1untA1 GLU 22 HG2 -0.13 -0.05 0.06 -0.04 2.34 2.17 1untA1 GLU 22 HG3 -0.51 0.13 0.07 -0.04 2.34 1.99 1untA1 LEU 23 H -0.05 0.56 -0.12 -0.55 8.37 8.20 1untA1 LEU 23 HA -0.03 -0.02 0.44 -0.75 4.35 3.99 1untA1 LEU 23 HB2 -0.03 0.14 0.18 -0.04 1.64 1.89 1untA1 LEU 23 HB3 -0.02 -0.06 0.02 -0.04 1.64 1.54 1untA1 LEU 23 HG -0.04 0.13 0.06 -0.04 1.64 1.75 1untA1 LEU 23 HD13 -0.03 -0.02 -0.05 -0.04 0.93 0.80 1untA1 LEU 23 HD23 -0.02 -0.02 0.01 -0.04 0.89 0.82 1untA1 ALA 24 H -0.02 0.56 -0.11 -0.55 8.40 8.28 1untA1 ALA 24 HA -0.01 -0.01 0.51 -0.75 4.34 4.08 1untA1 ALA 24 HB3 -0.00 0.02 0.15 -0.04 1.41 1.54 1untA1 ARG 25 H -0.02 0.45 -0.20 -0.55 8.46 8.14 1untA1 ARG 25 HA -0.00 -0.00 0.28 -0.75 4.34 3.86 1untA1 ARG 25 HB2 -0.02 0.12 0.19 -0.04 1.90 2.15 1untA1 ARG 25 HB3 -0.01 -0.05 0.04 -0.04 1.80 1.74 1untA1 ARG 25 HG2 -0.00 -0.05 0.02 -0.04 1.67 1.60 1untA1 ARG 25 HG3 -0.01 0.10 0.10 -0.04 1.67 1.83 1untA1 ARG 25 HD2 0.01 -0.04 -0.00 -0.04 3.22 3.14 1untA1 ARG 25 HD3 0.00 -0.01 -0.05 -0.04 3.22 3.12 1untA1 ILE 26 H -0.02 0.64 0.06 -0.55 8.25 8.38 1untA1 ILE 26 HA -0.01 0.02 0.57 -0.75 4.18 4.02 1untA1 ILE 26 HB -0.01 0.05 0.18 -0.04 1.89 2.06 1untA1 ILE 26 HG12 -0.01 -0.04 0.04 -0.04 1.49 1.44 1untA1 ILE 26 HG13 -0.01 0.03 0.09 -0.04 1.21 1.28 1untA1 ILE 26 HG23 -0.01 -0.01 -0.14 -0.04 0.93 0.73 1untA1 ILE 26 HD13 -0.02 -0.02 -0.07 -0.04 0.88 0.73 1untA1 LYS 27 H -0.01 0.75 -0.11 -0.55 8.42 8.50 1untA1 LYS 27 HA -0.01 -0.04 0.44 -0.75 4.32 3.96 1untA1 LYS 27 HB2 -0.01 0.18 0.18 -0.04 1.87 2.18 1untA1 LYS 27 HB3 -0.00 -0.13 0.08 -0.04 1.79 1.69 1untA1 LYS 27 HG2 -0.01 -0.08 0.06 -0.04 1.46 1.39 1untA1 LYS 27 HG3 -0.01 0.06 0.09 -0.04 1.46 1.56 1untA1 LYS 27 HD2 -0.01 -0.05 -0.03 -0.04 1.69 1.55 1untA1 LYS 27 HD3 -0.01 0.03 -0.20 -0.04 1.68 1.47 1untA1 LYS 27 HE2 -0.00 0.00 0.01 -0.04 2.99 2.96 1untA1 LYS 27 HE3 -0.00 -0.03 0.01 -0.04 2.99 2.93 1untA1 LYS 28 H -0.00 0.38 -0.41 -0.55 8.42 7.83 1untA1 LYS 28 HA -0.00 -0.03 0.37 -0.75 4.32 3.91 1untA1 LEU 29 H -0.00 0.58 0.11 -0.55 8.37 8.51 1untA1 LEU 29 HA -0.00 -0.01 0.41 -0.75 4.35 4.00 1untA1 LEU 29 HB2 -0.00 0.07 0.14 -0.04 1.64 1.80 1untA1 LEU 29 HB3 -0.00 -0.05 0.04 -0.04 1.64 1.59 1untA1 LEU 29 HG -0.00 0.02 0.10 -0.04 1.64 1.72 1untA1 LEU 29 HD13 -0.00 -0.02 -0.03 -0.04 0.93 0.83 1untA1 LEU 29 HD23 0.00 -0.02 0.04 -0.04 0.89 0.87 1untA1 LEU 30 H -0.00 0.17 -0.90 -0.55 8.37 7.09 1untA1 LEU 30 HA -0.00 0.08 0.80 -0.75 4.35 4.47 1untA1 LEU 30 HB2 -0.00 -0.06 0.22 -0.04 1.64 1.76 1untA1 LEU 30 HB3 -0.00 -0.06 0.08 -0.04 1.64 1.61 1untA1 LEU 30 HG -0.00 0.13 -0.07 -0.04 1.64 1.65 1untA1 LEU 30 HD13 -0.00 -0.04 -0.04 -0.04 0.93 0.81 1untA1 LEU 30 HD23 -0.00 -0.01 -0.01 -0.04 0.89 0.82 1untA1 GLY 31 H -0.00 -0.00 0.30 -0.55 8.43 8.18 1untA1 GLY 31 HA2 -0.00 0.10 0.25 -0.51 4.01 3.85 1untA1 GLY 31 HA3 -0.00 0.09 0.79 -0.51 4.01 4.37 1untA1 GLU 32 H -0.00 0.08 0.22 -0.55 8.60 8.35 1untA1 GLU 32 HA -0.00 0.39 1.68 -0.75 4.29 5.60 1untA1 GLU 32 HB2 -0.00 -0.00 0.09 -0.04 2.09 2.13 1untA1 GLU 32 HB3 -0.00 0.01 0.11 -0.04 1.99 2.06 1untA1 GLU 32 HG2 -0.00 0.00 0.05 -0.04 2.34 2.35 1untA1 GLU 32 HG3 -0.00 0.05 0.21 -0.04 2.34 2.55