============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 5 rings ring int. center anis. iso. TYR 10 0.840 84.633 36.518 31.717 -99.200 -91.000 TYR 12 0.840 79.267 38.039 21.661 -99.200 -91.000 HIS 16 0.900 77.919 42.197 23.393 -99.200 -91.000 HIS 19 0.900 74.962 51.914 31.672 -99.200 -91.000 PHE 33 1.000 64.258 37.454 32.352 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1xrxB1 LYS 2 HA 0.01 -0.07 0.18 -0.75 4.32 3.70 1xrxB1 LYS 2 HB2 0.02 -0.02 -0.01 -0.04 1.87 1.82 1xrxB1 LYS 2 HB3 0.01 0.03 -0.05 -0.04 1.79 1.74 1xrxB1 LYS 2 HG2 0.01 -0.01 0.05 -0.04 1.46 1.46 1xrxB1 LYS 2 HG3 0.01 -0.01 0.03 -0.04 1.46 1.46 1xrxB1 LYS 2 HD2 0.01 0.00 -0.01 -0.04 1.69 1.66 1xrxB1 LYS 2 HD3 0.01 0.01 -0.01 -0.04 1.68 1.65 1xrxB1 LYS 2 HE2 0.01 0.01 0.00 -0.04 2.99 2.96 1xrxB1 LYS 2 HE3 0.01 -0.00 0.01 -0.04 2.99 2.96 1xrxB1 THR 3 H 0.02 0.11 0.10 -0.55 8.28 7.96 1xrxB1 THR 3 HA 0.02 0.19 1.01 -0.75 4.39 4.86 1xrxB1 THR 3 HB 0.02 -0.04 0.09 -0.04 4.32 4.35 1xrxB1 THR 3 HG23 0.02 -0.00 -0.21 -0.04 1.22 0.99 1xrxB1 ILE 4 H 0.03 0.23 0.18 -0.55 8.25 8.13 1xrxB1 ILE 4 HA 0.02 0.19 0.93 -0.75 4.18 4.57 1xrxB1 ILE 4 HB 0.02 0.02 0.06 -0.04 1.89 1.95 1xrxB1 ILE 4 HG12 0.03 -0.03 -0.00 -0.04 1.49 1.45 1xrxB1 ILE 4 HG13 0.04 -0.02 -0.46 -0.04 1.21 0.73 1xrxB1 ILE 4 HG23 0.02 0.03 -0.24 -0.04 0.93 0.69 1xrxB1 ILE 4 HD13 0.02 0.01 -0.10 -0.04 0.88 0.77 1xrxB1 GLU 5 H 0.02 0.17 0.15 -0.55 8.60 8.39 1xrxB1 GLU 5 HA 0.04 0.15 0.81 -0.75 4.29 4.54 1xrxB1 GLU 5 HB2 0.02 -0.00 0.12 -0.04 2.09 2.18 1xrxB1 GLU 5 HB3 0.02 -0.00 -0.06 -0.04 1.99 1.91 1xrxB1 GLU 5 HG2 0.02 0.03 -0.01 -0.04 2.34 2.33 1xrxB1 GLU 5 HG3 0.02 -0.00 -0.10 -0.04 2.34 2.21 1xrxB1 VAL 6 H 0.06 0.29 0.18 -0.55 8.24 8.23 1xrxB1 VAL 6 HA 0.04 0.15 0.77 -0.75 4.13 4.34 1xrxB1 VAL 6 HB 0.08 -0.03 -0.03 -0.04 2.12 2.10 1xrxB1 VAL 6 HG13 0.05 0.02 -0.30 -0.04 0.97 0.70 1xrxB1 VAL 6 HG23 0.18 0.01 -0.09 -0.04 0.95 1.01 1xrxB1 ASP 7 H 0.04 0.15 0.13 -0.55 8.40 8.17 1xrxB1 ASP 7 HA 0.03 0.14 0.50 -0.75 4.63 4.54 1xrxB1 ASP 7 HB2 0.02 -0.01 0.14 -0.04 2.71 2.83 1xrxB1 ASP 7 HB3 0.02 0.11 0.13 -0.04 2.70 2.92 1xrxB1 ASP 8 H 0.02 0.19 0.20 -0.55 8.40 8.26 1xrxB1 ASP 8 HA 0.04 0.12 0.39 -0.75 4.63 4.43 1xrxB1 ASP 8 HB2 0.02 -0.04 0.15 -0.04 2.71 2.80 1xrxB1 ASP 8 HB3 0.01 0.06 0.05 -0.04 2.70 2.78 1xrxB1 GLU 9 H 0.04 0.09 -0.14 -0.55 8.60 8.04 1xrxB1 GLU 9 HA 0.07 0.10 0.39 -0.75 4.29 4.11 1xrxB1 GLU 9 HB2 0.03 0.00 0.10 -0.04 2.09 2.17 1xrxB1 GLU 9 HB3 0.02 -0.02 0.03 -0.04 1.99 1.98 1xrxB1 GLU 9 HG2 0.03 0.02 -0.08 -0.04 2.34 2.27 1xrxB1 GLU 9 HG3 0.03 0.02 0.03 -0.04 2.34 2.39 1xrxB1 LEU 10 H 0.07 0.07 -0.25 -0.55 8.37 7.71 1xrxB1 LEU 10 HA 0.10 0.09 0.40 -0.75 4.35 4.19 1xrxB1 LEU 10 HB2 0.04 -0.04 0.09 -0.04 1.64 1.68 1xrxB1 LEU 10 HB3 0.08 0.06 0.07 -0.04 1.64 1.81 1xrxB1 LEU 10 HG 0.07 0.03 -0.18 -0.04 1.64 1.52 1xrxB1 LEU 10 HD13 0.08 0.01 0.04 -0.04 0.93 1.02 1xrxB1 LEU 10 HD23 0.03 -0.01 0.02 -0.04 0.89 0.89 1xrxB1 TYR 11 H 0.21 0.44 -0.27 -0.55 8.29 8.11 1xrxB1 TYR 11 HA 0.05 0.04 0.41 -0.75 4.56 4.31 1xrxB1 TYR 11 HB2 0.03 0.03 -0.01 -0.04 3.06 3.06 1xrxB1 TYR 11 HB3 0.03 0.11 0.15 -0.04 2.98 3.23 1xrxB1 TYR 11 HD2 0.03 0.02 -0.19 -0.04 7.15 6.96 1xrxB1 TYR 11 HE2 0.02 0.01 -0.03 -0.04 6.85 6.81 1xrxB1 SER 12 H 0.24 0.53 -0.03 -0.55 8.46 8.66 1xrxB1 SER 12 HA 0.19 0.01 0.39 -0.75 4.49 4.32 1xrxB1 SER 12 HB2 0.14 0.10 0.14 -0.04 3.95 4.29 1xrxB1 SER 12 HB3 0.11 -0.01 0.03 -0.04 3.93 4.02 1xrxB1 TYR 13 H 0.23 0.44 -0.26 -0.55 8.29 8.14 1xrxB1 TYR 13 HA 0.08 0.02 0.35 -0.75 4.56 4.26 1xrxB1 TYR 13 HB2 0.05 0.01 0.10 -0.04 3.06 3.17 1xrxB1 TYR 13 HB3 0.02 0.11 0.13 -0.04 2.98 3.21 1xrxB1 TYR 13 HD2 0.02 -0.01 -0.05 -0.04 7.15 7.07 1xrxB1 TYR 13 HE2 0.01 0.01 -0.04 -0.04 6.85 6.78 1xrxB1 ILE 14 H 0.06 0.46 -0.18 -0.55 8.25 8.03 1xrxB1 ILE 14 HA -0.18 0.07 0.41 -0.75 4.18 3.72 1xrxB1 ILE 14 HB -0.18 0.06 0.17 -0.04 1.89 1.90 1xrxB1 ILE 14 HG12 -0.04 -0.00 0.00 -0.04 1.49 1.41 1xrxB1 ILE 14 HG13 0.06 0.20 0.11 -0.04 1.21 1.54 1xrxB1 ILE 14 HG23 -0.12 -0.02 -0.13 -0.04 0.93 0.62 1xrxB1 ILE 14 HD13 -0.02 -0.04 -0.05 -0.04 0.88 0.73 1xrxB1 ALA 15 H -0.15 0.66 -0.02 -0.55 8.40 8.34 1xrxB1 ALA 15 HA -0.11 -0.02 0.37 -0.75 4.34 3.82 1xrxB1 ALA 15 HB3 -0.08 -0.00 0.09 -0.04 1.41 1.38 1xrxB1 SER 16 H -0.02 0.58 -0.24 -0.55 8.46 8.24 1xrxB1 SER 16 HA -0.05 -0.02 0.38 -0.75 4.49 4.04 1xrxB1 SER 16 HB2 -0.09 -0.07 0.12 -0.04 3.95 3.86 1xrxB1 SER 16 HB3 -0.01 -0.02 0.11 -0.04 3.93 3.96 1xrxB1 HIS 17 H 0.02 0.44 -0.70 -0.55 8.41 7.63 1xrxB1 HIS 17 HA -0.12 0.11 0.67 -0.75 4.63 4.53 1xrxB1 HIS 17 HB2 -0.17 0.20 0.12 -0.04 3.26 3.36 1xrxB1 HIS 17 HB3 -0.12 -0.08 0.12 -0.04 3.20 3.08 1xrxB1 HIS 17 HD2 -0.11 -0.02 0.00 -0.04 6.97 6.80 1xrxB1 HIS 17 HE1 -1.17 -0.09 -0.05 -0.04 7.75 6.39 1xrxB1 THR 18 H -0.04 0.40 -0.31 -0.55 8.28 7.78 1xrxB1 THR 18 HA -0.01 -0.06 0.39 -0.75 4.39 3.95 1xrxB1 THR 18 HB -0.03 0.03 0.04 -0.04 4.32 4.31 1xrxB1 THR 18 HG23 -0.01 -0.06 -0.25 -0.04 1.22 0.86 1xrxB1 LYS 19 H -0.04 -0.04 0.21 -0.55 8.42 7.99 1xrxB1 LYS 19 HA -0.16 0.24 0.87 -0.75 4.32 4.51 1xrxB1 LYS 19 HB2 -0.23 -0.05 0.05 -0.04 1.87 1.59 1xrxB1 LYS 19 HB3 -0.34 -0.03 0.08 -0.04 1.79 1.45 1xrxB1 LYS 19 HG2 -0.04 0.22 -0.05 -0.04 1.46 1.55 1xrxB1 LYS 19 HG3 -0.05 -0.04 0.01 -0.04 1.46 1.33 1xrxB1 LYS 19 HD2 -0.10 -0.09 0.01 -0.04 1.69 1.46 1xrxB1 LYS 19 HD3 -0.10 0.17 -0.21 -0.04 1.68 1.50 1xrxB1 LYS 19 HE2 -0.01 0.09 -0.01 -0.04 2.99 3.01 1xrxB1 LYS 19 HE3 -0.04 -0.08 -0.01 -0.04 2.99 2.82 1xrxB1 HIS 20 H -0.00 0.00 0.08 -0.55 8.41 7.95 1xrxB1 HIS 20 HA -0.01 0.18 0.86 -0.75 4.63 4.91 1xrxB1 HIS 20 HB2 -0.01 -0.08 0.14 -0.04 3.26 3.27 1xrxB1 HIS 20 HB3 -0.01 0.07 0.02 -0.04 3.20 3.24 1xrxB1 HIS 20 HD2 -0.01 -0.02 -0.05 -0.04 6.97 6.85 1xrxB1 HIS 20 HE1 -0.01 0.00 -0.03 -0.04 7.75 7.67 1xrxB1 ILE 21 H 0.02 0.19 0.01 -0.55 8.25 7.93 1xrxB1 ILE 21 HA 0.01 -0.01 0.33 -0.75 4.18 3.77 1xrxB1 ILE 21 HB 0.02 0.00 0.10 -0.04 1.89 1.98 1xrxB1 ILE 21 HG12 -0.00 0.03 0.00 -0.04 1.49 1.48 1xrxB1 ILE 21 HG13 -0.00 0.01 0.04 -0.04 1.21 1.21 1xrxB1 ILE 21 HG23 0.01 0.01 -0.10 -0.04 0.93 0.80 1xrxB1 ILE 21 HD13 -0.00 0.01 0.01 -0.04 0.88 0.85 1xrxB1 GLY 22 H 0.02 0.12 0.20 -0.55 8.43 8.21 1xrxB1 GLY 22 HA2 0.02 -0.01 0.36 -0.51 4.01 3.86 1xrxB1 GLY 22 HA3 0.02 0.10 0.56 -0.51 4.01 4.18 1xrxB1 GLU 23 H 0.04 0.40 -0.04 -0.55 8.60 8.45 1xrxB1 GLU 23 HA 0.02 0.04 0.48 -0.75 4.29 4.07 1xrxB1 GLU 23 HB2 0.03 -0.10 0.12 -0.04 2.09 2.11 1xrxB1 GLU 23 HB3 0.08 0.10 0.12 -0.04 1.99 2.26 1xrxB1 GLU 23 HG2 0.04 -0.00 0.10 -0.04 2.34 2.43 1xrxB1 GLU 23 HG3 0.02 0.10 -0.21 -0.04 2.34 2.21 1xrxB1 SER 24 H 0.01 0.07 0.19 -0.55 8.46 8.17 1xrxB1 SER 24 HA 0.01 0.21 0.53 -0.75 4.49 4.48 1xrxB1 SER 24 HB2 0.00 -0.07 0.20 -0.04 3.95 4.04 1xrxB1 SER 24 HB3 0.00 0.14 0.16 -0.04 3.93 4.20 1xrxB1 ALA 25 H -0.00 0.21 0.20 -0.55 8.40 8.26 1xrxB1 ALA 25 HA -0.04 0.15 0.46 -0.75 4.34 4.16 1xrxB1 ALA 25 HB3 -0.02 0.04 0.10 -0.04 1.41 1.49 1xrxB1 SER 26 H 0.00 0.06 -0.13 -0.55 8.46 7.84 1xrxB1 SER 26 HA 0.02 0.13 0.42 -0.75 4.49 4.30 1xrxB1 SER 26 HB2 0.00 -0.05 0.04 -0.04 3.95 3.90 1xrxB1 SER 26 HB3 0.02 0.09 -0.00 -0.04 3.93 3.99 1xrxB1 ASP 27 H 0.00 0.04 -0.33 -0.55 8.40 7.57 1xrxB1 ASP 27 HA -0.01 0.10 0.40 -0.75 4.63 4.38 1xrxB1 ASP 27 HB2 0.01 0.11 0.07 -0.04 2.71 2.86 1xrxB1 ASP 27 HB3 0.02 0.05 -0.03 -0.04 2.70 2.69 1xrxB1 ILE 28 H -0.00 0.26 -0.28 -0.55 8.25 7.68 1xrxB1 ILE 28 HA 0.01 0.08 0.40 -0.75 4.18 3.92 1xrxB1 ILE 28 HB -0.03 -0.01 0.11 -0.04 1.89 1.92 1xrxB1 ILE 28 HG12 0.01 -0.06 -0.08 -0.04 1.49 1.31 1xrxB1 ILE 28 HG13 -0.00 0.16 -0.01 -0.04 1.21 1.32 1xrxB1 ILE 28 HG23 -0.03 0.07 -0.17 -0.04 0.93 0.76 1xrxB1 ILE 28 HD13 -0.04 0.01 -0.12 -0.04 0.88 0.69 1xrxB1 LEU 29 H -0.01 0.60 0.01 -0.55 8.37 8.41 1xrxB1 LEU 29 HA -0.03 0.07 0.38 -0.75 4.35 4.02 1xrxB1 LEU 29 HB2 0.02 0.03 0.14 -0.04 1.64 1.79 1xrxB1 LEU 29 HB3 0.02 -0.01 -0.02 -0.04 1.64 1.60 1xrxB1 LEU 29 HG -0.03 -0.01 0.06 -0.04 1.64 1.62 1xrxB1 LEU 29 HD13 0.00 -0.03 -0.05 -0.04 0.93 0.82 1xrxB1 LEU 29 HD23 -0.02 -0.00 0.01 -0.04 0.89 0.84 1xrxB1 ARG 30 H 0.03 0.45 -0.28 -0.55 8.46 8.10 1xrxB1 ARG 30 HA 0.12 -0.05 0.36 -0.75 4.34 4.02 1xrxB1 ARG 30 HB2 -0.00 0.10 0.11 -0.04 1.90 2.07 1xrxB1 ARG 30 HB3 -0.04 -0.09 -0.08 -0.04 1.80 1.56 1xrxB1 ARG 30 HG2 0.02 0.03 0.02 -0.04 1.67 1.69 1xrxB1 ARG 30 HG3 0.07 -0.02 0.07 -0.04 1.67 1.75 1xrxB1 ARG 30 HD2 -0.03 -0.03 -0.13 -0.04 3.22 2.98 1xrxB1 ARG 30 HD3 -0.13 -0.01 -0.05 -0.04 3.22 3.00 1xrxB1 ARG 31 H 0.01 0.34 -0.47 -0.55 8.46 7.78 1xrxB1 ARG 31 HA 0.02 -0.02 0.31 -0.75 4.34 3.89 1xrxB1 ARG 31 HB2 0.02 0.07 0.14 -0.04 1.90 2.09 1xrxB1 ARG 31 HB3 0.02 0.17 0.19 -0.04 1.80 2.14 1xrxB1 ARG 31 HG2 0.03 0.00 0.09 -0.04 1.67 1.75 1xrxB1 ARG 31 HG3 0.03 -0.06 0.07 -0.04 1.67 1.66 1xrxB1 ARG 31 HD2 0.04 -0.05 0.03 -0.04 3.22 3.20 1xrxB1 ARG 31 HD3 0.06 -0.06 0.02 -0.04 3.22 3.20 1xrxB1 LEU 33 HA 0.03 -0.09 0.33 -0.75 4.35 3.86 1xrxB1 LEU 33 HB2 0.11 -0.10 0.05 -0.04 1.64 1.66 1xrxB1 LEU 33 HB3 0.04 -0.08 0.06 -0.04 1.64 1.63 1xrxB1 LEU 33 HG 0.02 0.22 0.17 -0.04 1.64 2.01 1xrxB1 LEU 33 HD13 0.04 -0.04 -0.08 -0.04 0.93 0.81 1xrxB1 LEU 33 HD23 0.00 -0.03 0.05 -0.04 0.89 0.87 1xrxB1 LYS 34 H 0.05 0.55 -0.95 -0.55 8.42 7.52 1xrxB1 LYS 34 HA 0.04 0.04 0.30 -0.75 4.32 3.95 1xrxB1 LYS 34 HB2 0.05 0.36 0.59 -0.04 1.87 2.84 1xrxB1 LYS 34 HB3 0.05 -0.13 0.19 -0.04 1.79 1.86 1xrxB1 LYS 34 HG2 0.03 -0.11 0.03 -0.04 1.46 1.37 1xrxB1 LYS 34 HG3 0.03 0.07 0.02 -0.04 1.46 1.54 1xrxB1 LYS 34 HD2 0.03 0.01 -0.60 -0.04 1.69 1.09 1xrxB1 LYS 34 HD3 0.03 -0.06 -0.03 -0.04 1.68 1.57 1xrxB1 LYS 34 HE2 0.02 -0.08 -0.01 -0.04 2.99 2.88 1xrxB1 LYS 34 HE3 0.03 0.08 -0.03 -0.04 2.99 3.03 1xrxB1 PHE 35 H 0.20 0.17 -0.35 -0.55 8.34 7.81 1xrxB1 PHE 35 HA -0.00 0.12 0.46 -0.75 4.62 4.45 1xrxB1 PHE 35 HB2 -0.00 0.01 -0.07 -0.04 3.15 3.05 1xrxB1 PHE 35 HB3 -0.00 0.04 -0.02 -0.04 3.06 3.04 1xrxB1 PHE 35 HD2 -0.00 0.02 -0.01 -0.04 7.28 7.25 1xrxB1 PHE 35 HE2 -0.00 -0.02 -0.01 -0.04 7.38 7.30 1xrxB1 PHE 35 HZ -0.00 -0.03 -0.01 -0.04 7.32 7.24