============================================================================= 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 19 0.840 30.314 32.633 -1.010 -99.200 -91.000 HIS 20 0.900 34.379 37.483 -1.397 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3gjpA1 GLY -1 HA2 0.00 -0.02 0.14 -0.51 4.01 3.62 3gjpA1 GLY -1 HA3 -0.00 -0.10 0.19 -0.51 4.01 3.59 3gjpA1 SER 0 H -0.00 0.04 0.11 -0.55 8.46 8.06 3gjpA1 SER 0 HA 0.00 0.19 0.46 -0.75 4.49 4.38 3gjpA1 SER 0 HB2 -0.00 -0.01 0.18 -0.04 3.95 4.07 3gjpA1 SER 0 HB3 -0.00 0.12 0.15 -0.04 3.93 4.16 3gjpA1 ARG 1 H 0.00 0.19 0.19 -0.55 8.46 8.29 3gjpA1 ARG 1 HA 0.00 0.15 0.50 -0.75 4.34 4.24 3gjpA1 ARG 1 HB2 0.00 0.07 0.17 -0.04 1.90 2.10 3gjpA1 ARG 1 HB3 0.00 -0.06 0.14 -0.04 1.80 1.84 3gjpA1 ARG 1 HG2 0.00 -0.01 -0.18 -0.04 1.67 1.44 3gjpA1 ARG 1 HG3 0.00 0.03 0.06 -0.04 1.67 1.73 3gjpA1 ARG 1 HD2 0.00 0.03 0.03 -0.04 3.22 3.24 3gjpA1 ARG 1 HD3 0.00 -0.01 0.01 -0.04 3.22 3.18 3gjpA1 MET 2 H -0.00 0.08 -0.12 -0.55 8.47 7.89 3gjpA1 MET 2 HA -0.00 0.13 0.43 -0.75 4.52 4.33 3gjpA1 MET 2 HB2 -0.00 0.02 0.10 -0.04 2.15 2.22 3gjpA1 MET 2 HB3 -0.00 -0.01 0.03 -0.04 2.03 2.01 3gjpA1 MET 2 HG2 -0.00 -0.01 -0.04 -0.04 2.63 2.53 3gjpA1 MET 2 HG3 -0.00 0.03 0.04 -0.04 2.56 2.59 3gjpA1 MET 2 HE3 -0.00 0.00 0.01 -0.04 2.10 2.07 3gjpA1 LYS 3 H -0.00 0.02 -0.24 -0.55 8.42 7.64 3gjpA1 LYS 3 HA -0.00 0.05 0.38 -0.75 4.32 4.00 3gjpA1 LYS 3 HB2 -0.00 -0.08 0.12 -0.04 1.87 1.87 3gjpA1 LYS 3 HB3 -0.00 0.12 0.04 -0.04 1.79 1.90 3gjpA1 LYS 3 HG2 -0.00 -0.02 -0.04 -0.04 1.46 1.35 3gjpA1 LYS 3 HG3 -0.00 0.00 0.04 -0.04 1.46 1.46 3gjpA1 LYS 3 HD2 -0.00 -0.06 0.03 -0.04 1.69 1.62 3gjpA1 LYS 3 HD3 -0.00 0.11 -0.05 -0.04 1.68 1.71 3gjpA1 LYS 3 HE2 -0.00 -0.01 0.01 -0.04 2.99 2.95 3gjpA1 LYS 3 HE3 -0.00 0.06 -0.00 -0.04 2.99 3.00 3gjpA1 GLN 4 H 0.00 0.65 -0.22 -0.55 8.47 8.35 3gjpA1 GLN 4 HA 0.00 0.03 0.35 -0.75 4.36 3.98 3gjpA1 GLN 4 HB2 0.00 0.06 0.10 -0.04 2.15 2.27 3gjpA1 GLN 4 HB3 0.00 -0.04 0.01 -0.04 2.02 1.95 3gjpA1 GLN 4 HG2 0.00 -0.09 -0.11 -0.04 2.40 2.16 3gjpA1 GLN 4 HG3 0.00 0.21 -0.26 -0.04 2.39 2.30 3gjpA1 GLN 4 HE21 0.00 -0.05 -0.01 -0.04 6.97 6.87 3gjpA1 GLN 4 HE22 0.00 0.06 -0.03 -0.04 7.69 7.68 3gjpA1 LEU 5 H 0.00 0.40 -0.20 -0.55 8.37 8.02 3gjpA1 LEU 5 HA 0.00 0.04 0.56 -0.75 4.35 4.19 3gjpA1 LEU 5 HB2 0.00 0.04 0.12 -0.04 1.64 1.76 3gjpA1 LEU 5 HB3 -0.00 0.11 0.15 -0.04 1.64 1.85 3gjpA1 LEU 5 HG -0.00 -0.01 -0.17 -0.04 1.64 1.42 3gjpA1 LEU 5 HD13 0.00 -0.01 0.04 -0.04 0.93 0.92 3gjpA1 LEU 5 HD23 0.00 -0.00 -0.01 -0.04 0.89 0.84 3gjpA1 GLU 6 H -0.00 0.52 -0.06 -0.55 8.60 8.52 3gjpA1 GLU 6 HA -0.00 0.02 0.54 -0.75 4.29 4.09 3gjpA1 GLU 6 HB2 -0.00 0.09 0.22 -0.04 2.09 2.36 3gjpA1 GLU 6 HB3 -0.00 -0.03 0.02 -0.04 1.99 1.93 3gjpA1 GLU 6 HG2 -0.00 -0.02 0.05 -0.04 2.34 2.32 3gjpA1 GLU 6 HG3 -0.00 0.06 0.08 -0.04 2.34 2.43 3gjpA1 ASP 7 H -0.00 0.68 -0.09 -0.55 8.40 8.44 3gjpA1 ASP 7 HA -0.00 -0.01 0.51 -0.75 4.63 4.38 3gjpA1 ASP 7 HB2 0.00 0.15 0.15 -0.04 2.71 2.97 3gjpA1 ASP 7 HB3 0.00 -0.04 0.02 -0.04 2.70 2.64 3gjpA1 LYS 8 H 0.00 0.48 -0.14 -0.55 8.42 8.21 3gjpA1 LYS 8 HA 0.00 0.02 0.54 -0.75 4.32 4.13 3gjpA1 LYS 8 HB2 0.00 0.08 0.15 -0.04 1.87 2.07 3gjpA1 LYS 8 HB3 0.00 0.07 0.15 -0.04 1.79 1.97 3gjpA1 LYS 8 HG2 0.00 -0.00 0.02 -0.04 1.46 1.44 3gjpA1 LYS 8 HG3 0.00 -0.02 -0.05 -0.04 1.46 1.35 3gjpA1 LYS 8 HD2 0.01 -0.01 0.13 -0.04 1.69 1.77 3gjpA1 LYS 8 HD3 0.01 0.02 0.03 -0.04 1.68 1.69 3gjpA1 LYS 8 HE2 0.01 0.02 0.01 -0.04 2.99 2.99 3gjpA1 LYS 8 HE3 0.01 -0.08 0.06 -0.04 2.99 2.93 3gjpA1 VAL 9 H -0.00 0.50 -0.23 -0.55 8.24 7.96 3gjpA1 VAL 9 HA 0.00 0.01 0.49 -0.75 4.13 3.88 3gjpA1 VAL 9 HB -0.00 0.15 0.22 -0.04 2.12 2.45 3gjpA1 VAL 9 HG13 -0.00 -0.02 -0.09 -0.04 0.97 0.82 3gjpA1 VAL 9 HG23 0.00 0.01 0.03 -0.04 0.95 0.95 3gjpA1 GLU 10 H -0.00 0.52 -0.04 -0.55 8.60 8.54 3gjpA1 GLU 10 HA -0.01 0.01 0.49 -0.75 4.29 4.03 3gjpA1 GLU 10 HB2 -0.01 0.11 0.20 -0.04 2.09 2.35 3gjpA1 GLU 10 HB3 -0.01 -0.04 0.04 -0.04 1.99 1.94 3gjpA1 GLU 10 HG2 -0.01 0.21 0.10 -0.04 2.34 2.60 3gjpA1 GLU 10 HG3 -0.01 -0.03 0.03 -0.04 2.34 2.28 3gjpA1 GLU 11 H -0.00 0.57 -0.11 -0.55 8.60 8.52 3gjpA1 GLU 11 HA 0.00 -0.01 0.42 -0.75 4.29 3.95 3gjpA1 GLU 11 HB2 0.01 0.15 0.16 -0.04 2.09 2.37 3gjpA1 GLU 11 HB3 0.02 -0.05 0.02 -0.04 1.99 1.93 3gjpA1 GLU 11 HG2 0.00 0.05 0.12 -0.04 2.34 2.47 3gjpA1 GLU 11 HG3 0.01 -0.00 0.03 -0.04 2.34 2.33 3gjpA1 LEU 12 H 0.00 0.55 -0.19 -0.55 8.37 8.19 3gjpA1 LEU 12 HA 0.01 -0.01 0.60 -0.75 4.35 4.20 3gjpA1 LEU 12 HB2 0.00 0.14 0.23 -0.04 1.64 1.98 3gjpA1 LEU 12 HB3 0.01 -0.05 0.04 -0.04 1.64 1.59 3gjpA1 LEU 12 HG 0.01 0.03 0.07 -0.04 1.64 1.71 3gjpA1 LEU 12 HD13 0.01 -0.01 -0.03 -0.04 0.93 0.86 3gjpA1 LEU 12 HD23 0.01 -0.02 0.04 -0.04 0.89 0.88 3gjpA1 LEU 13 H -0.00 0.59 -0.10 -0.55 8.37 8.31 3gjpA1 LEU 13 HA 0.01 0.00 0.60 -0.75 4.35 4.20 3gjpA1 LEU 13 HB2 -0.02 0.18 0.23 -0.04 1.64 1.99 3gjpA1 LEU 13 HB3 -0.02 -0.07 0.07 -0.04 1.64 1.58 3gjpA1 LEU 13 HG -0.00 0.08 0.05 -0.04 1.64 1.73 3gjpA1 LEU 13 HD13 -0.01 -0.02 -0.04 -0.04 0.93 0.81 3gjpA1 LEU 13 HD23 -0.00 -0.02 0.02 -0.04 0.89 0.85 3gjpA1 SER 14 H -0.02 0.48 -0.13 -0.55 8.46 8.24 3gjpA1 SER 14 HA -0.11 0.02 0.53 -0.75 4.49 4.18 3gjpA1 SER 14 HB2 -0.01 0.17 0.26 -0.04 3.95 4.32 3gjpA1 SER 14 HB3 -0.07 -0.05 0.04 -0.04 3.93 3.81 3gjpA1 LYS 15 H 0.01 0.68 0.03 -0.55 8.42 8.58 3gjpA1 LYS 15 HA 0.10 -0.00 0.47 -0.75 4.32 4.13 3gjpA1 LYS 15 HB2 0.03 0.09 0.23 -0.04 1.87 2.18 3gjpA1 LYS 15 HB3 0.04 -0.05 0.05 -0.04 1.79 1.80 3gjpA1 LYS 15 HG2 0.07 -0.05 0.06 -0.04 1.46 1.50 3gjpA1 LYS 15 HG3 0.06 0.06 0.10 -0.04 1.46 1.63 3gjpA1 LYS 15 HD2 0.02 0.00 -0.07 -0.04 1.69 1.60 3gjpA1 LYS 15 HD3 0.03 -0.03 0.01 -0.04 1.68 1.65 3gjpA1 LYS 15 HE2 0.04 -0.02 -0.00 -0.04 2.99 2.97 3gjpA1 LYS 15 HE3 0.03 -0.01 -0.06 -0.04 2.99 2.91 3gjpA1 ASN 16 H 0.02 0.48 -0.27 -0.55 8.53 8.22 3gjpA1 ASN 16 HA 0.02 0.01 0.43 -0.75 4.76 4.47 3gjpA1 ASN 16 HB2 0.02 0.10 0.14 -0.04 2.88 3.10 3gjpA1 ASN 16 HB3 0.03 0.08 0.12 -0.04 2.79 2.98 3gjpA1 ASN 16 HD21 0.02 -0.02 -0.05 -0.04 7.03 6.94 3gjpA1 ASN 16 HD22 0.05 0.05 -0.20 -0.04 7.74 7.59 3gjpA1 TYR 17 H 0.07 0.55 -0.12 -0.55 8.29 8.24 3gjpA1 TYR 17 HA -0.03 0.00 0.58 -0.75 4.56 4.36 3gjpA1 TYR 17 HB2 -0.08 0.05 0.18 -0.04 3.06 3.16 3gjpA1 TYR 17 HB3 -0.21 0.13 0.20 -0.04 2.98 3.06 3gjpA1 TYR 17 HD2 -0.10 0.02 -0.01 -0.04 7.15 7.02 3gjpA1 TYR 17 HE2 0.01 -0.00 -0.01 -0.04 6.85 6.81 3gjpA1 HIS 18 H -0.07 0.54 -0.14 -0.55 8.41 8.18 3gjpA1 HIS 18 HA -0.11 0.00 0.45 -0.75 4.63 4.22 3gjpA1 HIS 18 HB2 0.02 0.15 0.17 -0.04 3.26 3.56 3gjpA1 HIS 18 HB3 -0.01 -0.05 0.02 -0.04 3.20 3.11 3gjpA1 HIS 18 HD2 0.04 -0.03 -0.07 -0.04 6.97 6.87 3gjpA1 HIS 18 HE1 0.11 -0.02 -0.01 -0.04 7.75 7.79 3gjpA1 LEU 19 H 0.05 0.52 -0.09 -0.55 8.37 8.31 3gjpA1 LEU 19 HA 0.01 0.00 0.55 -0.75 4.35 4.16 3gjpA1 LEU 19 HB2 0.01 0.10 0.15 -0.04 1.64 1.86 3gjpA1 LEU 19 HB3 0.00 -0.05 0.05 -0.04 1.64 1.60 3gjpA1 LEU 19 HG 0.04 0.27 0.10 -0.04 1.64 2.02 3gjpA1 LEU 19 HD13 0.01 -0.02 -0.01 -0.04 0.93 0.88 3gjpA1 LEU 19 HD23 0.02 -0.02 0.01 -0.04 0.89 0.85 3gjpA1 GLU 20 H -0.06 0.57 -0.17 -0.55 8.60 8.39 3gjpA1 GLU 20 HA -0.04 -0.01 0.47 -0.75 4.29 3.95 3gjpA1 GLU 20 HB2 -0.05 0.14 0.21 -0.04 2.09 2.35 3gjpA1 GLU 20 HB3 -0.19 0.09 0.17 -0.04 1.99 2.02 3gjpA1 GLU 20 HG2 -0.04 -0.05 0.09 -0.04 2.34 2.30 3gjpA1 GLU 20 HG3 -0.01 -0.01 0.04 -0.04 2.34 2.32 3gjpA1 ASN 21 H -0.22 0.51 -0.11 -0.55 8.53 8.16 3gjpA1 ASN 21 HA -0.12 -0.00 0.50 -0.75 4.76 4.39 3gjpA1 ASN 21 HB2 -0.15 0.13 0.19 -0.04 2.88 3.01 3gjpA1 ASN 21 HB3 -0.09 -0.04 0.02 -0.04 2.79 2.64 3gjpA1 ASN 21 HD21 -0.37 -0.03 -0.01 -0.04 7.03 6.58 3gjpA1 ASN 21 HD22 -0.16 -0.01 0.00 -0.04 7.74 7.53 3gjpA1 GLU 22 H -0.05 0.58 -0.03 -0.55 8.60 8.55 3gjpA1 GLU 22 HA -0.03 0.01 0.51 -0.75 4.29 4.02 3gjpA1 GLU 22 HB2 -0.02 0.09 0.22 -0.04 2.09 2.35 3gjpA1 GLU 22 HB3 -0.02 -0.04 0.00 -0.04 1.99 1.90 3gjpA1 GLU 22 HG2 -0.03 -0.04 0.06 -0.04 2.34 2.29 3gjpA1 GLU 22 HG3 -0.02 0.09 0.03 -0.04 2.34 2.41 3gjpA1 ILE 23 H -0.03 0.72 -0.10 -0.55 8.25 8.29 3gjpA1 ILE 23 HA -0.02 -0.02 0.49 -0.75 4.18 3.88 3gjpA1 ILE 23 HB -0.03 0.18 0.24 -0.04 1.89 2.24 3gjpA1 ILE 23 HG12 -0.01 -0.00 0.08 -0.04 1.49 1.51 3gjpA1 ILE 23 HG13 -0.01 -0.03 -0.00 -0.04 1.21 1.13 3gjpA1 ILE 23 HG23 -0.01 -0.02 -0.11 -0.04 0.93 0.74 3gjpA1 ILE 23 HD13 -0.01 -0.02 0.02 -0.04 0.88 0.83 3gjpA1 ALA 24 H -0.04 0.59 -0.07 -0.55 8.40 8.34 3gjpA1 ALA 24 HA -0.02 -0.01 0.41 -0.75 4.34 3.96 3gjpA1 ALA 24 HB3 -0.03 0.02 0.12 -0.04 1.41 1.48 3gjpA1 ARG 25 H -0.03 0.58 -0.15 -0.55 8.46 8.32 3gjpA1 ARG 25 HA -0.01 0.00 0.49 -0.75 4.34 4.06 3gjpA1 ARG 25 HB2 -0.02 0.01 0.13 -0.04 1.90 1.98 3gjpA1 ARG 25 HB3 -0.02 0.15 0.21 -0.04 1.80 2.10 3gjpA1 ARG 25 HG2 -0.01 -0.03 -0.01 -0.04 1.67 1.58 3gjpA1 ARG 25 HG3 -0.01 -0.02 -0.18 -0.04 1.67 1.41 3gjpA1 ARG 25 HD2 -0.01 -0.01 0.06 -0.04 3.22 3.22 3gjpA1 ARG 25 HD3 -0.01 -0.01 0.02 -0.04 3.22 3.18 3gjpA1 ILE 26 H -0.02 0.56 -0.05 -0.55 8.25 8.20 3gjpA1 ILE 26 HA -0.01 -0.01 0.44 -0.75 4.18 3.85 3gjpA1 ILE 26 HB -0.01 0.12 0.17 -0.04 1.89 2.14 3gjpA1 ILE 26 HG12 -0.01 -0.05 0.04 -0.04 1.49 1.43 3gjpA1 ILE 26 HG13 -0.01 0.16 0.12 -0.04 1.21 1.43 3gjpA1 ILE 26 HG23 -0.01 -0.02 -0.09 -0.04 0.93 0.77 3gjpA1 ILE 26 HD13 -0.01 -0.03 -0.03 -0.04 0.88 0.77 3gjpA1 LYS 27 H -0.01 0.62 -0.12 -0.55 8.42 8.36 3gjpA1 LYS 27 HA -0.01 -0.02 0.45 -0.75 4.32 3.99 3gjpA1 LYS 27 HB2 -0.01 0.06 0.13 -0.04 1.87 2.01 3gjpA1 LYS 27 HB3 -0.01 0.17 0.12 -0.04 1.79 2.03 3gjpA1 LYS 27 HG2 -0.00 -0.02 -0.06 -0.04 1.46 1.34 3gjpA1 LYS 27 HG3 -0.01 -0.04 0.04 -0.04 1.46 1.42 3gjpA1 LYS 27 HD2 -0.01 0.01 -0.01 -0.04 1.69 1.64 3gjpA1 LYS 27 HD3 -0.00 -0.04 -0.01 -0.04 1.68 1.58 3gjpA1 LYS 27 HE2 -0.01 -0.02 -0.02 -0.04 2.99 2.90 3gjpA1 LYS 27 HE3 -0.01 0.06 -0.03 -0.04 2.99 2.96 3gjpA1 LYS 28 H -0.01 0.42 -0.22 -0.55 8.42 8.06 3gjpA1 LYS 28 HA -0.00 0.02 0.61 -0.75 4.32 4.19 3gjpA1 LYS 28 HB2 -0.01 0.21 0.21 -0.04 1.87 2.25 3gjpA1 LYS 28 HB3 -0.01 -0.05 0.00 -0.04 1.79 1.70 3gjpA1 LYS 28 HG2 -0.00 -0.04 0.05 -0.04 1.46 1.42 3gjpA1 LYS 28 HG3 -0.01 0.07 0.05 -0.04 1.46 1.54 3gjpA1 LYS 28 HD2 -0.01 -0.01 0.00 -0.04 1.69 1.64 3gjpA1 LYS 28 HD3 -0.00 -0.01 0.01 -0.04 1.68 1.64 3gjpA1 LYS 28 HE2 -0.00 -0.01 0.00 -0.04 2.99 2.95 3gjpA1 LYS 28 HE3 -0.00 -0.01 -0.01 -0.04 2.99 2.93 3gjpA1 LEU 29 H -0.01 0.34 -0.11 -0.55 8.37 8.05 3gjpA1 LEU 29 HA -0.00 0.03 0.46 -0.75 4.35 4.09 3gjpA1 LEU 29 HB2 -0.01 0.07 0.23 -0.04 1.64 1.90 3gjpA1 LEU 29 HB3 -0.01 -0.04 0.01 -0.04 1.64 1.56 3gjpA1 LEU 29 HG -0.01 -0.04 0.04 -0.04 1.64 1.60 3gjpA1 LEU 29 HD13 -0.01 0.04 -0.03 -0.04 0.93 0.89 3gjpA1 LEU 29 HD23 -0.01 -0.03 -0.04 -0.04 0.89 0.77 3gjpA1 VAL 30 H -0.00 0.36 -0.26 -0.55 8.24 7.78 3gjpA1 VAL 30 HA -0.00 0.13 0.82 -0.75 4.13 4.32 3gjpA1 VAL 30 HB -0.00 -0.08 0.15 -0.04 2.12 2.14 3gjpA1 VAL 30 HG13 -0.00 0.01 -0.04 -0.04 0.97 0.90 3gjpA1 VAL 30 HG23 -0.00 0.02 -0.06 -0.04 0.95 0.86 3gjpA1 GLY 31 H -0.00 0.22 -0.43 -0.55 8.43 7.68 3gjpA1 GLY 31 HA2 -0.00 0.03 0.70 -0.51 4.01 4.22 3gjpA1 GLY 31 HA3 -0.00 0.04 0.33 -0.51 4.01 3.87 3gjpA1 GLU 32 H -0.00 0.05 0.14 -0.55 8.60 8.25 3gjpA1 GLU 32 HA -0.00 0.05 0.43 -0.75 4.29 4.01 3gjpA1 GLU 32 HB2 -0.00 -0.01 0.14 -0.04 2.09 2.18 3gjpA1 GLU 32 HB3 -0.00 -0.02 -0.01 -0.04 1.99 1.91 3gjpA1 GLU 32 HG2 -0.00 -0.00 0.03 -0.04 2.34 2.33 3gjpA1 GLU 32 HG3 -0.00 0.03 0.03 -0.04 2.34 2.36 3gjpA1 ARG 33 H -0.00 0.08 0.09 -0.55 8.46 8.07 3gjpA1 ARG 33 HA -0.00 0.13 0.32 -0.75 4.34 4.04 3gjpA1 ARG 33 HB2 -0.00 0.11 -0.12 -0.04 1.90 1.85 3gjpA1 ARG 33 HB3 -0.00 -0.05 0.06 -0.04 1.80 1.77 3gjpA1 ARG 33 HG2 -0.00 -0.08 0.07 -0.04 1.67 1.62 3gjpA1 ARG 33 HG3 -0.00 0.25 -0.05 -0.04 1.67 1.83 3gjpA1 ARG 33 HD2 -0.00 0.09 -0.06 -0.04 3.22 3.20 3gjpA1 ARG 33 HD3 -0.00 -0.08 -0.01 -0.04 3.22 3.09