============================================================================= 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 51.382 35.273 -3.106 -99.200 -91.000 HIS 20 0.900 52.179 30.344 -3.530 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3gjpB1 GLY -1 HA2 0.00 -0.04 0.14 -0.51 4.01 3.60 3gjpB1 GLY -1 HA3 0.00 0.01 0.20 -0.51 4.01 3.71 3gjpB1 SER 0 H 0.00 0.11 0.11 -0.55 8.46 8.13 3gjpB1 SER 0 HA 0.00 0.14 0.38 -0.75 4.49 4.26 3gjpB1 SER 0 HB2 0.00 -0.11 0.17 -0.04 3.95 3.97 3gjpB1 SER 0 HB3 0.00 0.15 0.15 -0.04 3.93 4.19 3gjpB1 ARG 1 H 0.00 0.19 0.19 -0.55 8.46 8.29 3gjpB1 ARG 1 HA 0.00 0.15 0.54 -0.75 4.34 4.28 3gjpB1 ARG 1 HB2 0.00 -0.03 0.13 -0.04 1.90 1.96 3gjpB1 ARG 1 HB3 0.00 0.04 0.05 -0.04 1.80 1.84 3gjpB1 ARG 1 HG2 0.00 0.05 0.08 -0.04 1.67 1.76 3gjpB1 ARG 1 HG3 0.00 -0.00 0.11 -0.04 1.67 1.74 3gjpB1 ARG 1 HD2 0.00 -0.00 0.05 -0.04 3.22 3.22 3gjpB1 ARG 1 HD3 0.00 0.00 0.03 -0.04 3.22 3.21 3gjpB1 MET 2 H 0.00 0.07 -0.15 -0.55 8.47 7.85 3gjpB1 MET 2 HA 0.00 0.11 0.40 -0.75 4.52 4.28 3gjpB1 MET 2 HB2 0.00 0.02 0.11 -0.04 2.15 2.24 3gjpB1 MET 2 HB3 0.00 -0.03 0.06 -0.04 2.03 2.02 3gjpB1 MET 2 HG2 0.00 0.04 -0.03 -0.04 2.63 2.61 3gjpB1 MET 2 HG3 0.00 -0.01 -0.06 -0.04 2.56 2.45 3gjpB1 MET 2 HE3 0.00 0.01 0.01 -0.04 2.10 2.08 3gjpB1 LYS 3 H 0.00 0.08 -0.20 -0.55 8.42 7.75 3gjpB1 LYS 3 HA 0.00 0.05 0.33 -0.75 4.32 3.95 3gjpB1 LYS 3 HB2 0.00 -0.03 0.10 -0.04 1.87 1.90 3gjpB1 LYS 3 HB3 0.00 0.11 0.02 -0.04 1.79 1.88 3gjpB1 LYS 3 HG2 0.00 -0.05 -0.03 -0.04 1.46 1.33 3gjpB1 LYS 3 HG3 -0.00 0.01 0.02 -0.04 1.46 1.46 3gjpB1 LYS 3 HD2 0.00 0.04 0.00 -0.04 1.69 1.69 3gjpB1 LYS 3 HD3 0.00 0.03 -0.13 -0.04 1.68 1.54 3gjpB1 LYS 3 HE2 -0.00 -0.00 -0.01 -0.04 2.99 2.94 3gjpB1 LYS 3 HE3 0.00 0.04 -0.02 -0.04 2.99 2.97 3gjpB1 GLN 4 H 0.00 0.45 -0.30 -0.55 8.47 8.08 3gjpB1 GLN 4 HA 0.00 0.03 0.47 -0.75 4.36 4.11 3gjpB1 GLN 4 HB2 0.00 0.10 0.15 -0.04 2.15 2.36 3gjpB1 GLN 4 HB3 0.00 -0.03 0.01 -0.04 2.02 1.95 3gjpB1 GLN 4 HG2 0.00 -0.05 0.00 -0.04 2.40 2.32 3gjpB1 GLN 4 HG3 0.00 0.09 -0.08 -0.04 2.39 2.36 3gjpB1 GLN 4 HE21 0.00 -0.09 -0.03 -0.04 6.97 6.81 3gjpB1 GLN 4 HE22 0.00 0.27 -0.07 -0.04 7.69 7.85 3gjpB1 LEU 5 H 0.00 0.57 -0.11 -0.55 8.37 8.29 3gjpB1 LEU 5 HA 0.00 0.02 0.55 -0.75 4.35 4.18 3gjpB1 LEU 5 HB2 0.00 0.11 0.16 -0.04 1.64 1.87 3gjpB1 LEU 5 HB3 0.00 -0.05 0.06 -0.04 1.64 1.61 3gjpB1 LEU 5 HG 0.00 0.20 0.09 -0.04 1.64 1.89 3gjpB1 LEU 5 HD13 0.00 -0.02 -0.02 -0.04 0.93 0.85 3gjpB1 LEU 5 HD23 0.00 -0.01 -0.00 -0.04 0.89 0.84 3gjpB1 GLU 6 H 0.00 0.48 -0.13 -0.55 8.60 8.41 3gjpB1 GLU 6 HA 0.00 0.01 0.49 -0.75 4.29 4.04 3gjpB1 GLU 6 HB2 0.00 0.10 0.17 -0.04 2.09 2.31 3gjpB1 GLU 6 HB3 0.00 -0.03 0.04 -0.04 1.99 1.97 3gjpB1 GLU 6 HG2 0.00 -0.02 0.01 -0.04 2.34 2.29 3gjpB1 GLU 6 HG3 0.00 0.10 0.03 -0.04 2.34 2.43 3gjpB1 ASP 7 H 0.00 0.63 -0.07 -0.55 8.40 8.41 3gjpB1 ASP 7 HA 0.00 0.00 0.52 -0.75 4.63 4.41 3gjpB1 ASP 7 HB2 0.00 0.18 0.22 -0.04 2.71 3.06 3gjpB1 ASP 7 HB3 0.00 -0.04 0.04 -0.04 2.70 2.66 3gjpB1 LYS 8 H 0.00 0.46 -0.17 -0.55 8.42 8.16 3gjpB1 LYS 8 HA 0.01 -0.00 0.41 -0.75 4.32 3.98 3gjpB1 LYS 8 HB2 0.01 0.10 0.22 -0.04 1.87 2.15 3gjpB1 LYS 8 HB3 0.01 -0.05 0.02 -0.04 1.79 1.73 3gjpB1 LYS 8 HG2 0.01 -0.04 0.04 -0.04 1.46 1.42 3gjpB1 LYS 8 HG3 0.00 0.02 0.07 -0.04 1.46 1.51 3gjpB1 LYS 8 HD2 0.00 0.02 -0.16 -0.04 1.69 1.51 3gjpB1 LYS 8 HD3 0.00 -0.04 -0.01 -0.04 1.68 1.60 3gjpB1 LYS 8 HE2 0.00 -0.02 -0.02 -0.04 2.99 2.91 3gjpB1 LYS 8 HE3 0.00 0.02 -0.03 -0.04 2.99 2.94 3gjpB1 VAL 9 H 0.01 0.61 -0.11 -0.55 8.24 8.19 3gjpB1 VAL 9 HA 0.01 -0.00 0.56 -0.75 4.13 3.94 3gjpB1 VAL 9 HB 0.00 0.12 0.19 -0.04 2.12 2.40 3gjpB1 VAL 9 HG13 0.00 -0.01 -0.12 -0.04 0.97 0.80 3gjpB1 VAL 9 HG23 0.01 0.01 0.04 -0.04 0.95 0.96 3gjpB1 GLU 10 H 0.00 0.56 -0.08 -0.55 8.60 8.55 3gjpB1 GLU 10 HA 0.00 0.00 0.55 -0.75 4.29 4.09 3gjpB1 GLU 10 HB2 0.00 0.23 0.22 -0.04 2.09 2.51 3gjpB1 GLU 10 HB3 0.00 -0.06 0.03 -0.04 1.99 1.92 3gjpB1 GLU 10 HG2 -0.00 -0.06 0.07 -0.04 2.34 2.30 3gjpB1 GLU 10 HG3 -0.00 0.22 0.10 -0.04 2.34 2.62 3gjpB1 GLU 11 H 0.01 0.48 -0.13 -0.55 8.60 8.42 3gjpB1 GLU 11 HA 0.03 0.01 0.54 -0.75 4.29 4.11 3gjpB1 GLU 11 HB2 0.01 0.03 0.14 -0.04 2.09 2.23 3gjpB1 GLU 11 HB3 0.02 0.19 0.16 -0.04 1.99 2.31 3gjpB1 GLU 11 HG2 0.02 0.01 0.01 -0.04 2.34 2.33 3gjpB1 GLU 11 HG3 0.03 -0.07 -0.02 -0.04 2.34 2.23 3gjpB1 LEU 12 H 0.02 0.43 -0.15 -0.55 8.37 8.12 3gjpB1 LEU 12 HA 0.03 -0.01 0.48 -0.75 4.35 4.10 3gjpB1 LEU 12 HB2 0.02 0.11 0.23 -0.04 1.64 1.95 3gjpB1 LEU 12 HB3 0.02 -0.05 0.05 -0.04 1.64 1.62 3gjpB1 LEU 12 HG 0.02 0.13 0.06 -0.04 1.64 1.81 3gjpB1 LEU 12 HD13 0.01 -0.02 -0.03 -0.04 0.93 0.85 3gjpB1 LEU 12 HD23 0.02 -0.02 0.02 -0.04 0.89 0.87 3gjpB1 LEU 13 H 0.02 0.56 -0.12 -0.55 8.37 8.29 3gjpB1 LEU 13 HA 0.03 0.01 0.54 -0.75 4.35 4.18 3gjpB1 LEU 13 HB2 0.00 0.14 0.22 -0.04 1.64 1.96 3gjpB1 LEU 13 HB3 -0.00 -0.05 0.05 -0.04 1.64 1.60 3gjpB1 LEU 13 HG 0.01 0.18 0.09 -0.04 1.64 1.87 3gjpB1 LEU 13 HD13 -0.00 -0.02 -0.00 -0.04 0.93 0.86 3gjpB1 LEU 13 HD23 0.01 -0.02 0.02 -0.04 0.89 0.86 3gjpB1 SER 14 H 0.04 0.48 -0.12 -0.55 8.46 8.32 3gjpB1 SER 14 HA 0.08 0.00 0.50 -0.75 4.49 4.32 3gjpB1 SER 14 HB2 0.06 -0.01 0.13 -0.04 3.95 4.10 3gjpB1 SER 14 HB3 0.08 0.16 0.24 -0.04 3.93 4.37 3gjpB1 LYS 15 H 0.09 0.69 0.00 -0.55 8.42 8.64 3gjpB1 LYS 15 HA 0.15 -0.00 0.44 -0.75 4.32 4.15 3gjpB1 LYS 15 HB2 0.05 0.06 0.19 -0.04 1.87 2.13 3gjpB1 LYS 15 HB3 0.05 -0.05 0.04 -0.04 1.79 1.79 3gjpB1 LYS 15 HG2 0.05 0.21 0.08 -0.04 1.46 1.76 3gjpB1 LYS 15 HG3 0.03 -0.04 0.00 -0.04 1.46 1.42 3gjpB1 LYS 15 HD2 0.06 -0.04 0.05 -0.04 1.69 1.72 3gjpB1 LYS 15 HD3 0.03 -0.00 0.01 -0.04 1.68 1.67 3gjpB1 LYS 15 HE2 0.02 0.00 0.00 -0.04 2.99 2.97 3gjpB1 LYS 15 HE3 0.02 -0.01 0.01 -0.04 2.99 2.98 3gjpB1 ASN 16 H 0.07 0.64 -0.12 -0.55 8.53 8.57 3gjpB1 ASN 16 HA 0.04 -0.03 0.46 -0.75 4.76 4.47 3gjpB1 ASN 16 HB2 0.04 0.31 0.23 -0.04 2.88 3.42 3gjpB1 ASN 16 HB3 0.05 0.03 0.02 -0.04 2.79 2.84 3gjpB1 ASN 16 HD21 0.02 -0.02 0.02 -0.04 7.03 7.00 3gjpB1 ASN 16 HD22 0.02 0.02 -0.01 -0.04 7.74 7.73 3gjpB1 TYR 17 H 0.14 0.52 -0.19 -0.55 8.29 8.22 3gjpB1 TYR 17 HA -0.07 -0.01 0.48 -0.75 4.56 4.20 3gjpB1 TYR 17 HB2 -0.10 0.04 0.16 -0.04 3.06 3.12 3gjpB1 TYR 17 HB3 -0.22 0.19 0.26 -0.04 2.98 3.17 3gjpB1 TYR 17 HD2 -0.65 0.01 0.01 -0.04 7.15 6.48 3gjpB1 TYR 17 HE2 -0.15 -0.01 -0.02 -0.04 6.85 6.63 3gjpB1 HIS 18 H 0.10 0.50 -0.05 -0.55 8.41 8.41 3gjpB1 HIS 18 HA -0.22 0.03 0.45 -0.75 4.63 4.13 3gjpB1 HIS 18 HB2 0.03 0.11 0.15 -0.04 3.26 3.51 3gjpB1 HIS 18 HB3 -0.01 -0.04 0.04 -0.04 3.20 3.15 3gjpB1 HIS 18 HD2 0.03 -0.01 0.01 -0.04 6.97 6.95 3gjpB1 HIS 18 HE1 0.13 -0.04 0.01 -0.04 7.75 7.81 3gjpB1 LEU 19 H 0.05 0.47 -0.13 -0.55 8.37 8.21 3gjpB1 LEU 19 HA 0.01 0.03 0.53 -0.75 4.35 4.17 3gjpB1 LEU 19 HB2 0.03 0.05 0.12 -0.04 1.64 1.80 3gjpB1 LEU 19 HB3 0.02 0.07 0.20 -0.04 1.64 1.89 3gjpB1 LEU 19 HG 0.00 -0.02 -0.14 -0.04 1.64 1.44 3gjpB1 LEU 19 HD13 0.01 -0.01 0.03 -0.04 0.93 0.91 3gjpB1 LEU 19 HD23 0.01 -0.00 -0.01 -0.04 0.89 0.85 3gjpB1 GLU 20 H -0.03 0.71 0.03 -0.55 8.60 8.77 3gjpB1 GLU 20 HA -0.03 -0.02 0.51 -0.75 4.29 3.99 3gjpB1 GLU 20 HB2 -0.09 0.16 0.22 -0.04 2.09 2.34 3gjpB1 GLU 20 HB3 -0.06 -0.06 0.01 -0.04 1.99 1.85 3gjpB1 GLU 20 HG2 -0.01 -0.09 0.09 -0.04 2.34 2.29 3gjpB1 GLU 20 HG3 -0.01 0.29 0.15 -0.04 2.34 2.73 3gjpB1 ASN 21 H -0.21 0.55 -0.12 -0.55 8.53 8.21 3gjpB1 ASN 21 HA -0.12 -0.00 0.47 -0.75 4.76 4.36 3gjpB1 ASN 21 HB2 -0.24 0.12 0.13 -0.04 2.88 2.85 3gjpB1 ASN 21 HB3 -0.16 -0.05 0.03 -0.04 2.79 2.58 3gjpB1 ASN 21 HD21 -1.12 -0.05 -0.01 -0.04 7.03 5.81 3gjpB1 ASN 21 HD22 -0.62 -0.03 -0.01 -0.04 7.74 7.04 3gjpB1 GLU 22 H -0.05 0.37 -0.40 -0.55 8.60 7.97 3gjpB1 GLU 22 HA -0.02 0.04 0.56 -0.75 4.29 4.11 3gjpB1 GLU 22 HB2 -0.01 0.09 0.14 -0.04 2.09 2.27 3gjpB1 GLU 22 HB3 -0.01 0.08 0.22 -0.04 1.99 2.24 3gjpB1 GLU 22 HG2 -0.00 -0.02 0.01 -0.04 2.34 2.29 3gjpB1 GLU 22 HG3 -0.01 -0.03 -0.08 -0.04 2.34 2.18 3gjpB1 ILE 23 H -0.03 0.73 0.11 -0.55 8.25 8.52 3gjpB1 ILE 23 HA -0.01 -0.00 0.55 -0.75 4.18 3.96 3gjpB1 ILE 23 HB -0.02 0.13 0.25 -0.04 1.89 2.21 3gjpB1 ILE 23 HG12 -0.01 -0.05 0.05 -0.04 1.49 1.45 3gjpB1 ILE 23 HG13 -0.01 0.05 0.11 -0.04 1.21 1.32 3gjpB1 ILE 23 HG23 -0.01 -0.02 -0.08 -0.04 0.93 0.78 3gjpB1 ILE 23 HD13 -0.01 -0.03 -0.11 -0.04 0.88 0.69 3gjpB1 ALA 24 H -0.03 0.69 -0.05 -0.55 8.40 8.45 3gjpB1 ALA 24 HA -0.02 -0.02 0.39 -0.75 4.34 3.94 3gjpB1 ALA 24 HB3 -0.03 0.02 0.09 -0.04 1.41 1.45 3gjpB1 ARG 25 H -0.03 0.41 -0.31 -0.55 8.46 7.98 3gjpB1 ARG 25 HA -0.02 0.01 0.48 -0.75 4.34 4.07 3gjpB1 ARG 25 HB2 -0.02 0.09 0.18 -0.04 1.90 2.11 3gjpB1 ARG 25 HB3 -0.02 0.09 0.21 -0.04 1.80 2.04 3gjpB1 ARG 25 HG2 -0.01 -0.02 -0.14 -0.04 1.67 1.47 3gjpB1 ARG 25 HG3 -0.01 -0.03 0.06 -0.04 1.67 1.65 3gjpB1 ARG 25 HD2 -0.01 -0.03 0.00 -0.04 3.22 3.14 3gjpB1 ARG 25 HD3 -0.01 0.01 0.02 -0.04 3.22 3.20 3gjpB1 ILE 26 H -0.01 0.57 -0.04 -0.55 8.25 8.22 3gjpB1 ILE 26 HA -0.01 0.03 0.53 -0.75 4.18 3.98 3gjpB1 ILE 26 HB -0.01 0.07 0.17 -0.04 1.89 2.08 3gjpB1 ILE 26 HG12 -0.01 0.39 0.17 -0.04 1.49 2.00 3gjpB1 ILE 26 HG13 -0.01 -0.06 0.03 -0.04 1.21 1.13 3gjpB1 ILE 26 HG23 -0.01 -0.02 -0.03 -0.04 0.93 0.83 3gjpB1 ILE 26 HD13 -0.01 -0.03 -0.02 -0.04 0.88 0.79 3gjpB1 LYS 27 H -0.01 0.66 -0.03 -0.55 8.42 8.49 3gjpB1 LYS 27 HA -0.01 -0.00 0.43 -0.75 4.32 3.99 3gjpB1 LYS 27 HB2 -0.01 0.06 0.10 -0.04 1.87 1.98 3gjpB1 LYS 27 HB3 -0.01 0.06 0.10 -0.04 1.79 1.90 3gjpB1 LYS 27 HG2 -0.01 -0.01 -0.08 -0.04 1.46 1.32 3gjpB1 LYS 27 HG3 -0.01 -0.03 0.04 -0.04 1.46 1.42 3gjpB1 LYS 27 HD2 -0.01 -0.02 -0.03 -0.04 1.69 1.59 3gjpB1 LYS 27 HD3 -0.01 0.01 -0.04 -0.04 1.68 1.61 3gjpB1 LYS 27 HE2 -0.00 -0.01 -0.02 -0.04 2.99 2.91 3gjpB1 LYS 27 HE3 -0.00 -0.02 -0.02 -0.04 2.99 2.90 3gjpB1 LYS 28 H -0.01 0.53 -0.18 -0.55 8.42 8.20 3gjpB1 LYS 28 HA -0.01 -0.01 0.46 -0.75 4.32 4.01 3gjpB1 LYS 28 HB2 -0.01 0.01 0.14 -0.04 1.87 1.97 3gjpB1 LYS 28 HB3 -0.01 0.10 0.16 -0.04 1.79 2.00 3gjpB1 LYS 28 HG2 -0.01 0.01 -0.15 -0.04 1.46 1.27 3gjpB1 LYS 28 HG3 -0.01 -0.03 0.02 -0.04 1.46 1.40 3gjpB1 LYS 28 HD2 -0.01 -0.01 0.01 -0.04 1.69 1.64 3gjpB1 LYS 28 HD3 -0.01 -0.02 -0.01 -0.04 1.68 1.60 3gjpB1 LYS 28 HE2 -0.00 -0.01 -0.02 -0.04 2.99 2.92 3gjpB1 LYS 28 HE3 -0.00 -0.00 0.00 -0.04 2.99 2.94 3gjpB1 LEU 29 H -0.01 0.45 -0.12 -0.55 8.37 8.15 3gjpB1 LEU 29 HA -0.00 -0.03 0.40 -0.75 4.35 3.96 3gjpB1 LEU 29 HB2 -0.01 0.03 0.18 -0.04 1.64 1.81 3gjpB1 LEU 29 HB3 -0.00 0.11 0.22 -0.04 1.64 1.93 3gjpB1 LEU 29 HG -0.00 0.02 -0.17 -0.04 1.64 1.44 3gjpB1 LEU 29 HD13 -0.00 -0.02 0.04 -0.04 0.93 0.91 3gjpB1 LEU 29 HD23 -0.00 -0.03 0.00 -0.04 0.89 0.82 3gjpB1 VAL 30 H -0.00 0.39 -0.17 -0.55 8.24 7.90 3gjpB1 VAL 30 HA -0.00 0.07 0.58 -0.75 4.13 4.03 3gjpB1 VAL 30 HB -0.00 -0.05 0.05 -0.04 2.12 2.07 3gjpB1 VAL 30 HG13 -0.00 0.03 0.01 -0.04 0.97 0.96 3gjpB1 VAL 30 HG23 -0.00 0.05 0.03 -0.04 0.95 0.98 3gjpB1 GLY 31 H -0.00 0.45 0.11 -0.55 8.43 8.43 3gjpB1 GLY 31 HA2 -0.00 -0.03 0.35 -0.51 4.01 3.82 3gjpB1 GLY 31 HA3 -0.00 0.05 0.38 -0.51 4.01 3.93 3gjpB1 GLU 32 H -0.00 0.05 0.17 -0.55 8.60 8.27 3gjpB1 GLU 32 HA -0.00 0.10 0.69 -0.75 4.29 4.33 3gjpB1 GLU 32 HB2 -0.00 0.02 0.04 -0.04 2.09 2.11 3gjpB1 GLU 32 HB3 -0.00 -0.08 0.07 -0.04 1.99 1.94 3gjpB1 GLU 32 HG2 -0.00 -0.01 0.03 -0.04 2.34 2.31 3gjpB1 GLU 32 HG3 -0.00 -0.00 0.03 -0.04 2.34 2.32 3gjpB1 ARG 33 H -0.00 0.08 0.06 -0.55 8.46 8.05 3gjpB1 ARG 33 HA -0.00 0.22 0.28 -0.75 4.34 4.08 3gjpB1 ARG 33 HB2 -0.00 -0.04 0.11 -0.04 1.90 1.93 3gjpB1 ARG 33 HB3 -0.00 0.01 0.07 -0.04 1.80 1.84 3gjpB1 ARG 33 HG2 -0.00 0.07 -0.01 -0.04 1.67 1.69 3gjpB1 ARG 33 HG3 -0.00 0.01 0.02 -0.04 1.67 1.66 3gjpB1 ARG 33 HD2 -0.00 -0.03 0.03 -0.04 3.22 3.18 3gjpB1 ARG 33 HD3 -0.00 -0.00 0.02 -0.04 3.22 3.20