============================================================================= 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 23.126 0.318 13.291 -99.200 -91.000 HIS 18 0.900 28.025 -5.779 13.201 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1gcmB1 ARG 1 HA 0.00 0.01 0.21 -0.75 4.34 3.80 1gcmB1 ARG 1 HB2 0.00 0.05 0.08 -0.04 1.90 1.98 1gcmB1 ARG 1 HB3 0.00 -0.01 0.06 -0.04 1.80 1.82 1gcmB1 ARG 1 HG2 0.00 0.02 -0.05 -0.04 1.67 1.60 1gcmB1 ARG 1 HG3 0.00 -0.05 0.08 -0.04 1.67 1.66 1gcmB1 ARG 1 HD2 0.00 0.01 0.03 -0.04 3.22 3.22 1gcmB1 ARG 1 HD3 0.00 0.02 0.02 -0.04 3.22 3.22 1gcmB1 MET 2 H -0.00 0.21 0.14 -0.55 8.47 8.27 1gcmB1 MET 2 HA 0.00 0.12 0.61 -0.75 4.52 4.50 1gcmB1 MET 2 HB2 -0.00 0.05 0.10 -0.04 2.15 2.25 1gcmB1 MET 2 HB3 -0.00 0.02 0.17 -0.04 2.03 2.17 1gcmB1 MET 2 HG2 -0.00 0.04 0.01 -0.04 2.63 2.64 1gcmB1 MET 2 HG3 -0.00 -0.05 -0.09 -0.04 2.56 2.38 1gcmB1 MET 2 HE3 0.00 0.00 0.04 -0.04 2.10 2.10 1gcmB1 LYS 3 H -0.00 0.18 0.04 -0.55 8.42 8.09 1gcmB1 LYS 3 HA -0.00 0.07 0.31 -0.75 4.32 3.95 1gcmB1 LYS 3 HB2 -0.00 0.03 0.09 -0.04 1.87 1.95 1gcmB1 LYS 3 HB3 -0.00 0.03 -0.01 -0.04 1.79 1.77 1gcmB1 LYS 3 HG2 -0.00 0.04 -0.10 -0.04 1.46 1.36 1gcmB1 LYS 3 HG3 -0.00 -0.04 -0.09 -0.04 1.46 1.29 1gcmB1 LYS 3 HD2 -0.00 -0.02 0.03 -0.04 1.69 1.66 1gcmB1 LYS 3 HD3 -0.00 0.02 0.01 -0.04 1.68 1.66 1gcmB1 LYS 3 HE2 -0.00 0.02 -0.01 -0.04 2.99 2.96 1gcmB1 LYS 3 HE3 -0.00 -0.01 -0.01 -0.04 2.99 2.92 1gcmB1 GLN 4 H -0.00 0.14 -0.43 -0.55 8.47 7.63 1gcmB1 GLN 4 HA -0.00 0.06 0.43 -0.75 4.36 4.10 1gcmB1 GLN 4 HB2 0.00 0.02 0.03 -0.04 2.15 2.16 1gcmB1 GLN 4 HB3 0.00 0.09 -0.07 -0.04 2.02 2.00 1gcmB1 GLN 4 HG2 0.00 -0.00 -0.07 -0.04 2.40 2.29 1gcmB1 GLN 4 HG3 0.00 -0.02 0.02 -0.04 2.39 2.35 1gcmB1 GLN 4 HE21 0.00 0.01 0.00 -0.04 6.97 6.94 1gcmB1 GLN 4 HE22 0.00 -0.00 -0.03 -0.04 7.69 7.62 1gcmB1 ILE 5 H 0.00 0.42 -0.14 -0.55 8.25 7.99 1gcmB1 ILE 5 HA 0.00 0.01 0.42 -0.75 4.18 3.86 1gcmB1 ILE 5 HB 0.00 0.15 0.35 -0.04 1.89 2.34 1gcmB1 ILE 5 HG12 0.00 -0.03 0.07 -0.04 1.49 1.49 1gcmB1 ILE 5 HG13 0.00 -0.03 0.10 -0.04 1.21 1.24 1gcmB1 ILE 5 HG23 0.00 -0.03 0.02 -0.04 0.93 0.87 1gcmB1 ILE 5 HD13 0.00 0.03 0.01 -0.04 0.88 0.88 1gcmB1 GLU 6 H -0.00 0.55 -0.07 -0.55 8.60 8.54 1gcmB1 GLU 6 HA -0.00 -0.04 0.34 -0.75 4.29 3.85 1gcmB1 GLU 6 HB2 -0.00 0.09 0.10 -0.04 2.09 2.24 1gcmB1 GLU 6 HB3 -0.00 -0.03 0.05 -0.04 1.99 1.97 1gcmB1 GLU 6 HG2 -0.00 -0.04 0.03 -0.04 2.34 2.29 1gcmB1 GLU 6 HG3 -0.00 0.18 0.10 -0.04 2.34 2.57 1gcmB1 ASP 7 H -0.00 0.52 -0.15 -0.55 8.40 8.23 1gcmB1 ASP 7 HA -0.00 -0.02 0.48 -0.75 4.63 4.33 1gcmB1 ASP 7 HB2 -0.00 0.13 0.22 -0.04 2.71 3.02 1gcmB1 ASP 7 HB3 -0.00 -0.05 0.02 -0.04 2.70 2.63 1gcmB1 LYS 8 H 0.00 0.65 -0.13 -0.55 8.42 8.39 1gcmB1 LYS 8 HA 0.00 -0.03 0.42 -0.75 4.32 3.96 1gcmB1 LYS 8 HB2 0.00 0.19 0.25 -0.04 1.87 2.27 1gcmB1 LYS 8 HB3 0.00 -0.07 0.04 -0.04 1.79 1.72 1gcmB1 LYS 8 HG2 0.00 -0.03 0.02 -0.04 1.46 1.42 1gcmB1 LYS 8 HG3 0.00 -0.05 0.07 -0.04 1.46 1.44 1gcmB1 LYS 8 HD2 0.00 -0.05 -0.04 -0.04 1.69 1.56 1gcmB1 LYS 8 HD3 0.00 0.22 -0.03 -0.04 1.68 1.83 1gcmB1 LYS 8 HE2 0.00 -0.01 -0.02 -0.04 2.99 2.92 1gcmB1 LYS 8 HE3 0.00 -0.01 -0.02 -0.04 2.99 2.91 1gcmB1 ILE 9 H 0.00 0.43 -0.12 -0.55 8.25 8.01 1gcmB1 ILE 9 HA 0.01 -0.01 0.41 -0.75 4.18 3.82 1gcmB1 ILE 9 HB 0.00 0.10 0.15 -0.04 1.89 2.10 1gcmB1 ILE 9 HG12 0.01 -0.03 0.01 -0.04 1.49 1.44 1gcmB1 ILE 9 HG13 0.00 0.08 -0.02 -0.04 1.21 1.23 1gcmB1 ILE 9 HG23 0.00 -0.01 -0.05 -0.04 0.93 0.82 1gcmB1 ILE 9 HD13 0.00 -0.01 -0.03 -0.04 0.88 0.80 1gcmB1 GLU 10 H 0.00 0.54 -0.03 -0.55 8.60 8.56 1gcmB1 GLU 10 HA -0.00 0.00 0.37 -0.75 4.29 3.91 1gcmB1 GLU 10 HB2 -0.00 0.06 0.17 -0.04 2.09 2.28 1gcmB1 GLU 10 HB3 -0.00 0.04 0.03 -0.04 1.99 2.02 1gcmB1 GLU 10 HG2 -0.01 -0.02 0.09 -0.04 2.34 2.35 1gcmB1 GLU 10 HG3 -0.01 0.00 0.04 -0.04 2.34 2.33 1gcmB1 GLU 11 H 0.00 0.45 -0.40 -0.55 8.60 8.11 1gcmB1 GLU 11 HA 0.01 -0.01 0.44 -0.75 4.29 3.98 1gcmB1 GLU 11 HB2 0.01 0.08 0.13 -0.04 2.09 2.27 1gcmB1 GLU 11 HB3 0.01 0.15 0.15 -0.04 1.99 2.25 1gcmB1 GLU 11 HG2 0.01 -0.09 -0.00 -0.04 2.34 2.22 1gcmB1 GLU 11 HG3 0.01 -0.02 0.03 -0.04 2.34 2.31 1gcmB1 ILE 12 H 0.01 0.56 0.07 -0.55 8.25 8.34 1gcmB1 ILE 12 HA 0.03 0.01 0.59 -0.75 4.18 4.04 1gcmB1 ILE 12 HB 0.01 0.09 0.21 -0.04 1.89 2.16 1gcmB1 ILE 12 HG12 0.02 -0.04 0.06 -0.04 1.49 1.48 1gcmB1 ILE 12 HG13 0.01 0.13 0.12 -0.04 1.21 1.43 1gcmB1 ILE 12 HG23 0.02 -0.01 -0.03 -0.04 0.93 0.86 1gcmB1 ILE 12 HD13 0.01 -0.02 -0.03 -0.04 0.88 0.80 1gcmB1 LEU 13 H 0.02 0.58 -0.13 -0.55 8.37 8.29 1gcmB1 LEU 13 HA 0.04 -0.03 0.37 -0.75 4.35 3.98 1gcmB1 LEU 13 HB2 0.00 0.11 0.16 -0.04 1.64 1.87 1gcmB1 LEU 13 HB3 0.01 -0.05 0.05 -0.04 1.64 1.61 1gcmB1 LEU 13 HG 0.01 0.22 0.08 -0.04 1.64 1.91 1gcmB1 LEU 13 HD13 -0.00 -0.02 -0.02 -0.04 0.93 0.85 1gcmB1 LEU 13 HD23 0.02 -0.03 -0.03 -0.04 0.89 0.81 1gcmB1 SER 14 H 0.03 0.57 -0.06 -0.55 8.46 8.45 1gcmB1 SER 14 HA 0.07 0.00 0.41 -0.75 4.49 4.22 1gcmB1 SER 14 HB2 0.01 0.04 0.17 -0.04 3.95 4.13 1gcmB1 SER 14 HB3 0.03 0.08 0.22 -0.04 3.93 4.22 1gcmB1 LYS 15 H 0.06 0.57 -0.04 -0.55 8.42 8.47 1gcmB1 LYS 15 HA 0.12 0.00 0.42 -0.75 4.32 4.11 1gcmB1 LYS 15 HB2 0.05 0.11 0.10 -0.04 1.87 2.09 1gcmB1 LYS 15 HB3 0.07 -0.07 0.02 -0.04 1.79 1.77 1gcmB1 LYS 15 HG2 0.03 -0.07 0.05 -0.04 1.46 1.43 1gcmB1 LYS 15 HG3 0.04 0.31 0.17 -0.04 1.46 1.94 1gcmB1 LYS 15 HD2 0.03 0.00 -0.04 -0.04 1.69 1.64 1gcmB1 LYS 15 HD3 0.03 -0.04 0.00 -0.04 1.68 1.63 1gcmB1 LYS 15 HE2 0.01 -0.02 0.00 -0.04 2.99 2.94 1gcmB1 LYS 15 HE3 0.01 -0.01 -0.05 -0.04 2.99 2.90 1gcmB1 ILE 16 H 0.08 0.68 -0.07 -0.55 8.25 8.39 1gcmB1 ILE 16 HA 0.05 0.00 0.58 -0.75 4.18 4.06 1gcmB1 ILE 16 HB 0.07 0.10 0.14 -0.04 1.89 2.15 1gcmB1 ILE 16 HG12 0.03 -0.05 0.07 -0.04 1.49 1.50 1gcmB1 ILE 16 HG13 0.04 0.07 0.07 -0.04 1.21 1.35 1gcmB1 ILE 16 HG23 0.05 -0.02 -0.10 -0.04 0.93 0.82 1gcmB1 ILE 16 HD13 0.03 -0.02 -0.03 -0.04 0.88 0.82 1gcmB1 TYR 17 H 0.22 0.50 -0.25 -0.55 8.29 8.21 1gcmB1 TYR 17 HA 0.02 -0.01 0.39 -0.75 4.56 4.20 1gcmB1 TYR 17 HB2 0.02 0.00 0.14 -0.04 3.06 3.19 1gcmB1 TYR 17 HB3 0.04 0.28 0.27 -0.04 2.98 3.53 1gcmB1 TYR 17 HD2 0.04 0.04 0.00 -0.04 7.15 7.19 1gcmB1 TYR 17 HE2 0.03 -0.01 -0.02 -0.04 6.85 6.80 1gcmB1 HIS 18 H 0.21 0.44 -0.10 -0.55 8.41 8.41 1gcmB1 HIS 18 HA -0.18 0.01 0.43 -0.75 4.63 4.14 1gcmB1 HIS 18 HB2 0.04 0.03 0.15 -0.04 3.26 3.44 1gcmB1 HIS 18 HB3 0.00 0.19 0.20 -0.04 3.20 3.55 1gcmB1 HIS 18 HD2 -0.01 0.01 -0.07 -0.04 6.97 6.85 1gcmB1 HIS 18 HE1 -0.02 0.00 0.00 -0.04 7.75 7.69 1gcmB1 ILE 19 H 0.02 0.62 -0.08 -0.55 8.25 8.25 1gcmB1 ILE 19 HA -0.22 -0.02 0.56 -0.75 4.18 3.74 1gcmB1 ILE 19 HB -0.01 0.14 0.25 -0.04 1.89 2.22 1gcmB1 ILE 19 HG12 -0.00 -0.06 0.07 -0.04 1.49 1.45 1gcmB1 ILE 19 HG13 0.07 0.16 0.13 -0.04 1.21 1.52 1gcmB1 ILE 19 HG23 -0.04 -0.02 -0.04 -0.04 0.93 0.79 1gcmB1 ILE 19 HD13 0.03 -0.02 -0.00 -0.04 0.88 0.84 1gcmB1 GLU 20 H -0.09 0.67 -0.05 -0.55 8.60 8.59 1gcmB1 GLU 20 HA -0.08 -0.03 0.38 -0.75 4.29 3.81 1gcmB1 GLU 20 HB2 -0.07 0.10 0.15 -0.04 2.09 2.23 1gcmB1 GLU 20 HB3 -0.05 -0.04 0.06 -0.04 1.99 1.91 1gcmB1 GLU 20 HG2 -0.02 -0.01 0.04 -0.04 2.34 2.30 1gcmB1 GLU 20 HG3 0.01 -0.02 -0.01 -0.04 2.34 2.28 1gcmB1 ASN 21 H -0.28 0.42 -0.35 -0.55 8.53 7.77 1gcmB1 ASN 21 HA -0.15 0.03 0.64 -0.75 4.76 4.52 1gcmB1 ASN 21 HB2 -0.30 0.17 0.23 -0.04 2.88 2.95 1gcmB1 ASN 21 HB3 -0.16 -0.07 0.00 -0.04 2.79 2.52 1gcmB1 ASN 21 HD21 -0.36 -0.04 -0.00 -0.04 7.03 6.58 1gcmB1 ASN 21 HD22 -0.23 -0.03 0.01 -0.04 7.74 7.46 1gcmB1 GLU 22 H -0.33 0.57 0.08 -0.55 8.60 8.36 1gcmB1 GLU 22 HA -0.14 0.00 0.46 -0.75 4.29 3.86 1gcmB1 GLU 22 HB2 -0.22 0.13 0.25 -0.04 2.09 2.20 1gcmB1 GLU 22 HB3 -0.13 -0.04 -0.02 -0.04 1.99 1.76 1gcmB1 GLU 22 HG2 -0.18 -0.04 0.06 -0.04 2.34 2.14 1gcmB1 GLU 22 HG3 -0.69 0.12 0.10 -0.04 2.34 1.83 1gcmB1 ILE 23 H -0.12 0.60 -0.03 -0.55 8.25 8.15 1gcmB1 ILE 23 HA -0.05 -0.01 0.42 -0.75 4.18 3.78 1gcmB1 ILE 23 HB -0.06 0.07 0.08 -0.04 1.89 1.94 1gcmB1 ILE 23 HG12 -0.06 -0.07 0.03 -0.04 1.49 1.36 1gcmB1 ILE 23 HG13 -0.08 0.24 0.06 -0.04 1.21 1.40 1gcmB1 ILE 23 HG23 -0.03 -0.01 -0.03 -0.04 0.93 0.81 1gcmB1 ILE 23 HD13 -0.03 -0.02 -0.01 -0.04 0.88 0.78 1gcmB1 ALA 24 H -0.08 0.38 -0.47 -0.55 8.40 7.68 1gcmB1 ALA 24 HA -0.04 -0.00 0.45 -0.75 4.34 3.99 1gcmB1 ALA 24 HB3 -0.05 0.07 0.13 -0.04 1.41 1.51 1gcmB1 ARG 25 H -0.06 0.57 0.08 -0.55 8.46 8.49 1gcmB1 ARG 25 HA -0.03 0.02 0.70 -0.75 4.34 4.28 1gcmB1 ARG 25 HB2 -0.04 -0.01 0.16 -0.04 1.90 1.97 1gcmB1 ARG 25 HB3 -0.04 0.13 0.08 -0.04 1.80 1.93 1gcmB1 ARG 25 HG2 -0.02 -0.00 -0.11 -0.04 1.67 1.49 1gcmB1 ARG 25 HG3 -0.02 -0.05 0.15 -0.04 1.67 1.71 1gcmB1 ARG 25 HD2 -0.01 -0.02 0.03 -0.04 3.22 3.18 1gcmB1 ARG 25 HD3 -0.02 0.01 0.03 -0.04 3.22 3.20 1gcmB1 ILE 26 H -0.04 0.37 -0.46 -0.55 8.25 7.57 1gcmB1 ILE 26 HA -0.02 0.05 0.54 -0.75 4.18 4.00 1gcmB1 ILE 26 HB -0.03 0.11 0.10 -0.04 1.89 2.02 1gcmB1 ILE 26 HG12 -0.02 -0.03 -0.02 -0.04 1.49 1.37 1gcmB1 ILE 26 HG13 -0.04 0.11 -0.09 -0.04 1.21 1.15 1gcmB1 ILE 26 HG23 -0.02 -0.02 -0.13 -0.04 0.93 0.72 1gcmB1 ILE 26 HD13 -0.03 -0.03 -0.09 -0.04 0.88 0.69 1gcmB1 LYS 27 H -0.03 0.33 -0.20 -0.55 8.42 7.97 1gcmB1 LYS 27 HA -0.02 0.03 0.47 -0.75 4.32 4.06 1gcmB1 LYS 27 HB2 -0.02 0.15 0.28 -0.04 1.87 2.24 1gcmB1 LYS 27 HB3 -0.02 -0.04 0.05 -0.04 1.79 1.74 1gcmB1 LYS 27 HG2 -0.02 -0.05 0.02 -0.04 1.46 1.37 1gcmB1 LYS 27 HG3 -0.02 0.08 0.06 -0.04 1.46 1.54 1gcmB1 LYS 27 HD2 -0.02 0.04 -0.03 -0.04 1.69 1.64 1gcmB1 LYS 27 HD3 -0.02 -0.04 0.01 -0.04 1.68 1.60 1gcmB1 LYS 27 HE2 -0.01 -0.02 -0.01 -0.04 2.99 2.90 1gcmB1 LYS 27 HE3 -0.02 -0.01 -0.02 -0.04 2.99 2.90 1gcmB1 LYS 28 H -0.02 0.40 0.01 -0.55 8.42 8.25 1gcmB1 LYS 28 HA -0.01 0.29 0.23 -0.75 4.32 4.07 1gcmB1 LYS 28 HB2 -0.02 0.09 0.23 -0.04 1.87 2.13 1gcmB1 LYS 28 HB3 -0.01 0.01 0.03 -0.04 1.79 1.78 1gcmB1 LYS 28 HG2 -0.01 0.04 0.02 -0.04 1.46 1.47 1gcmB1 LYS 28 HG3 -0.01 -0.03 0.05 -0.04 1.46 1.42 1gcmB1 LYS 28 HD2 -0.01 -0.06 0.01 -0.04 1.69 1.59 1gcmB1 LYS 28 HD3 -0.01 -0.03 0.03 -0.04 1.68 1.64 1gcmB1 LYS 28 HE2 -0.01 0.04 -0.06 -0.04 2.99 2.92 1gcmB1 LYS 28 HE3 -0.01 -0.06 0.00 -0.04 2.99 2.88 1gcmB1 LEU 29 H -0.01 0.37 -0.24 -0.55 8.37 7.93 1gcmB1 LEU 29 HA -0.01 -0.02 0.48 -0.75 4.35 4.05 1gcmB1 LEU 29 HB2 -0.01 0.07 0.07 -0.04 1.64 1.73 1gcmB1 LEU 29 HB3 -0.01 -0.08 -0.02 -0.04 1.64 1.49 1gcmB1 LEU 29 HG -0.01 0.38 0.19 -0.04 1.64 2.15 1gcmB1 LEU 29 HD13 -0.01 -0.05 0.00 -0.04 0.93 0.83 1gcmB1 LEU 29 HD23 -0.01 -0.03 0.04 -0.04 0.89 0.85 1gcmB1 ILE 30 H -0.01 0.43 -0.27 -0.55 8.25 7.85 1gcmB1 ILE 30 HA -0.01 0.16 1.12 -0.75 4.18 4.70 1gcmB1 ILE 30 HB -0.01 -0.10 0.22 -0.04 1.89 1.96 1gcmB1 ILE 30 HG12 -0.01 0.16 0.09 -0.04 1.49 1.69 1gcmB1 ILE 30 HG13 -0.01 -0.02 -0.11 -0.04 1.21 1.03 1gcmB1 ILE 30 HG23 -0.01 0.04 0.01 -0.04 0.93 0.93 1gcmB1 ILE 30 HD13 -0.01 -0.05 0.02 -0.04 0.88 0.80 1gcmB1 GLY 31 H -0.01 0.51 -0.28 -0.55 8.43 8.11 1gcmB1 GLY 31 HA2 -0.01 0.00 0.58 -0.51 4.01 4.08 1gcmB1 GLY 31 HA3 -0.01 -0.08 0.22 -0.51 4.01 3.63 1gcmB1 GLU 32 H -0.01 0.03 0.03 -0.55 8.60 8.11 1gcmB1 GLU 32 HA -0.00 0.07 0.17 -0.75 4.29 3.78