============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 1 rings ring int. center anis. iso. TYR 10 0.840 -8.251 3.579 25.900 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1nybA6 GLU 8 HA -0.00 -0.06 0.17 -0.75 4.29 3.64 1nybA6 GLU 8 HB2 0.00 -0.02 0.09 -0.04 2.09 2.12 1nybA6 GLU 8 HB3 -0.00 -0.00 0.05 -0.04 1.99 2.00 1nybA6 GLU 8 HG2 0.00 -0.01 -0.02 -0.04 2.34 2.27 1nybA6 GLU 8 HG3 0.00 -0.01 -0.22 -0.04 2.34 2.07 1nybA6 SER 9 H 0.00 0.16 0.11 -0.55 8.46 8.19 1nybA6 SER 9 HA 0.00 0.22 0.60 -0.75 4.49 4.55 1nybA6 SER 9 HB2 0.00 0.17 -0.09 -0.04 3.95 3.99 1nybA6 SER 9 HB3 0.00 -0.05 0.04 -0.04 3.93 3.88 1nybA6 LYS 10 H 0.01 0.15 0.16 -0.55 8.42 8.18 1nybA6 LYS 10 HA 0.00 0.17 0.32 -0.75 4.32 4.05 1nybA6 LYS 10 HB2 0.01 -0.20 0.11 -0.04 1.87 1.75 1nybA6 LYS 10 HB3 0.01 0.07 0.11 -0.04 1.79 1.93 1nybA6 LYS 10 HG2 0.01 0.10 0.06 -0.04 1.46 1.58 1nybA6 LYS 10 HG3 0.01 -0.01 0.14 -0.04 1.46 1.55 1nybA6 LYS 10 HD2 0.01 0.03 0.04 -0.04 1.69 1.73 1nybA6 LYS 10 HD3 0.01 0.07 0.04 -0.04 1.68 1.76 1nybA6 LYS 10 HE2 0.01 -0.13 0.04 -0.04 2.99 2.87 1nybA6 LYS 10 HE3 0.01 0.06 0.02 -0.04 2.99 3.04 1nybA6 GLY 11 H 0.01 -0.00 -0.27 -0.55 8.43 7.61 1nybA6 GLY 11 HA2 0.01 0.03 0.23 -0.51 4.01 3.77 1nybA6 GLY 11 HA3 0.01 0.19 0.49 -0.51 4.01 4.19 1nybA6 THR 12 H 0.01 -0.07 -0.25 -0.55 8.28 7.43 1nybA6 THR 12 HA 0.01 0.21 0.47 -0.75 4.39 4.34 1nybA6 THR 12 HB 0.01 -0.02 0.14 -0.04 4.32 4.40 1nybA6 THR 12 HG23 0.01 0.06 -0.00 -0.04 1.22 1.24 1nybA6 ALA 13 H 0.02 0.23 0.15 -0.55 8.40 8.25 1nybA6 ALA 13 HA 0.04 0.14 0.41 -0.75 4.34 4.18 1nybA6 ALA 13 HB3 0.02 0.04 0.12 -0.04 1.41 1.55 1nybA6 LYS 14 H 0.03 0.07 -0.18 -0.55 8.42 7.79 1nybA6 LYS 14 HA 0.07 0.14 0.53 -0.75 4.32 4.31 1nybA6 LYS 14 HB2 0.02 -0.07 0.07 -0.04 1.87 1.86 1nybA6 LYS 14 HB3 0.04 0.08 -0.01 -0.04 1.79 1.85 1nybA6 LYS 14 HG2 0.02 0.05 0.02 -0.04 1.46 1.51 1nybA6 LYS 14 HG3 0.01 -0.04 0.04 -0.04 1.46 1.43 1nybA6 LYS 14 HD2 0.01 0.00 0.01 -0.04 1.69 1.68 1nybA6 LYS 14 HD3 0.02 0.03 0.00 -0.04 1.68 1.69 1nybA6 LYS 14 HE2 -0.00 -0.01 0.00 -0.04 2.99 2.94 1nybA6 LYS 14 HE3 0.00 0.04 0.00 -0.04 2.99 2.99 1nybA6 SER 15 H 0.03 0.00 -0.23 -0.55 8.46 7.72 1nybA6 SER 15 HA 0.02 0.09 0.36 -0.75 4.49 4.22 1nybA6 SER 15 HB2 0.02 0.12 0.04 -0.04 3.95 4.08 1nybA6 SER 15 HB3 0.01 0.05 0.03 -0.04 3.93 3.99 1nybA6 ARG 16 H 0.04 0.64 -0.22 -0.55 8.46 8.36 1nybA6 ARG 16 HA 0.01 0.03 0.36 -0.75 4.34 3.99 1nybA6 ARG 16 HB2 0.03 0.08 -0.04 -0.04 1.90 1.93 1nybA6 ARG 16 HB3 0.06 0.05 0.11 -0.04 1.80 1.98 1nybA6 ARG 16 HG2 0.05 0.00 -0.19 -0.04 1.67 1.49 1nybA6 ARG 16 HG3 0.02 -0.00 -0.02 -0.04 1.67 1.62 1nybA6 ARG 16 HD2 0.05 -0.03 -0.02 -0.04 3.22 3.19 1nybA6 ARG 16 HD3 0.04 0.01 -0.03 -0.04 3.22 3.19 1nybA6 TYR 17 H 0.15 0.52 -0.12 -0.55 8.29 8.28 1nybA6 TYR 17 HA 0.00 0.04 0.45 -0.75 4.56 4.29 1nybA6 TYR 17 HB2 0.00 0.09 0.16 -0.04 3.06 3.27 1nybA6 TYR 17 HB3 0.00 0.02 0.14 -0.04 2.98 3.10 1nybA6 TYR 17 HD2 0.00 0.00 -0.06 -0.04 7.15 7.05 1nybA6 TYR 17 HE2 0.00 0.01 -0.02 -0.04 6.85 6.81 1nybA6 LYS 18 H 0.08 0.59 -0.08 -0.55 8.42 8.46 1nybA6 LYS 18 HA -0.01 0.01 0.45 -0.75 4.32 4.02 1nybA6 LYS 18 HB2 0.05 0.05 0.13 -0.04 1.87 2.05 1nybA6 LYS 18 HB3 0.02 0.05 0.13 -0.04 1.79 1.94 1nybA6 LYS 18 HG2 0.00 0.00 -0.04 -0.04 1.46 1.38 1nybA6 LYS 18 HG3 0.02 -0.01 0.06 -0.04 1.46 1.49 1nybA6 LYS 18 HD2 0.01 -0.02 -0.02 -0.04 1.69 1.63 1nybA6 LYS 18 HD3 0.01 0.01 -0.01 -0.04 1.68 1.66 1nybA6 LYS 18 HE2 0.03 0.01 -0.00 -0.04 2.99 2.99 1nybA6 LYS 18 HE3 0.04 -0.00 -0.04 -0.04 2.99 2.95 1nybA6 ALA 19 H -0.02 0.55 -0.14 -0.55 8.40 8.24 1nybA6 ALA 19 HA -0.04 -0.00 0.48 -0.75 4.34 4.02 1nybA6 ALA 19 HB3 -0.02 0.03 0.10 -0.04 1.41 1.47 1nybA6 ARG 20 H -0.13 0.53 -0.11 -0.55 8.46 8.20 1nybA6 ARG 20 HA -0.11 -0.01 0.40 -0.75 4.34 3.87 1nybA6 ARG 20 HB2 -0.17 0.07 0.15 -0.04 1.90 1.91 1nybA6 ARG 20 HB3 -0.50 0.08 0.16 -0.04 1.80 1.49 1nybA6 ARG 20 HG2 -0.14 -0.00 -0.03 -0.04 1.67 1.46 1nybA6 ARG 20 HG3 -0.09 -0.03 0.04 -0.04 1.67 1.55 1nybA6 ARG 20 HD2 -0.21 0.01 -0.03 -0.04 3.22 2.95 1nybA6 ARG 20 HD3 -0.04 -0.02 -0.02 -0.04 3.22 3.11 1nybA6 ARG 21 H -0.30 0.56 -0.10 -0.55 8.46 8.07 1nybA6 ARG 21 HA -0.13 0.01 0.51 -0.75 4.34 3.97 1nybA6 ARG 21 HB2 -0.10 0.10 0.19 -0.04 1.90 2.05 1nybA6 ARG 21 HB3 -0.06 -0.04 0.03 -0.04 1.80 1.69 1nybA6 ARG 21 HG2 -0.57 0.11 0.05 -0.04 1.67 1.22 1nybA6 ARG 21 HG3 -0.01 -0.06 -0.00 -0.04 1.67 1.56 1nybA6 ARG 21 HD2 -0.11 0.01 0.01 -0.04 3.22 3.08 1nybA6 ARG 21 HD3 0.06 -0.03 -0.01 -0.04 3.22 3.21 1nybA6 ALA 22 H -0.07 0.61 -0.01 -0.55 8.40 8.38 1nybA6 ALA 22 HA -0.03 -0.01 0.37 -0.75 4.34 3.92 1nybA6 ALA 22 HB3 -0.03 0.01 0.12 -0.04 1.41 1.47 1nybA6 GLU 23 H -0.05 0.69 -0.05 -0.55 8.60 8.64 1nybA6 GLU 23 HA -0.02 0.00 0.34 -0.75 4.29 3.86 1nybA6 GLU 23 HB2 -0.04 0.14 0.10 -0.04 2.09 2.24 1nybA6 GLU 23 HB3 -0.03 -0.06 0.05 -0.04 1.99 1.91 1nybA6 GLU 23 HG2 -0.03 0.06 0.07 -0.04 2.34 2.40 1nybA6 GLU 23 HG3 -0.03 -0.04 -0.02 -0.04 2.34 2.21 1nybA6 LEU 24 H -0.04 0.39 -0.42 -0.55 8.37 7.74 1nybA6 LEU 24 HA -0.02 0.01 0.44 -0.75 4.35 4.02 1nybA6 LEU 24 HB2 -0.04 0.07 0.14 -0.04 1.64 1.77 1nybA6 LEU 24 HB3 -0.03 0.20 0.14 -0.04 1.64 1.90 1nybA6 LEU 24 HG -0.02 -0.07 -0.10 -0.04 1.64 1.41 1nybA6 LEU 24 HD13 -0.02 0.01 0.04 -0.04 0.93 0.92 1nybA6 LEU 24 HD23 -0.02 0.01 -0.01 -0.04 0.89 0.84 1nybA6 ILE 25 H -0.02 0.45 -0.20 -0.55 8.25 7.93 1nybA6 ILE 25 HA -0.01 0.02 0.33 -0.75 4.18 3.76 1nybA6 ILE 25 HB -0.01 0.21 0.16 -0.04 1.89 2.21 1nybA6 ILE 25 HG12 -0.01 -0.03 0.05 -0.04 1.49 1.46 1nybA6 ILE 25 HG13 -0.01 -0.03 0.04 -0.04 1.21 1.17 1nybA6 ILE 25 HG23 -0.01 -0.01 -0.01 -0.04 0.93 0.86 1nybA6 ILE 25 HD13 -0.02 -0.01 0.05 -0.04 0.88 0.87 1nybA6 ALA 26 H -0.01 0.30 -0.45 -0.55 8.40 7.69 1nybA6 ALA 26 HA -0.01 0.06 0.50 -0.75 4.34 4.14 1nybA6 ALA 26 HB3 -0.01 0.02 0.09 -0.04 1.41 1.47 1nybA6 GLU 27 H -0.01 0.34 -0.21 -0.55 8.60 8.17 1nybA6 GLU 27 HA -0.01 0.16 0.82 -0.75 4.29 4.50 1nybA6 GLU 27 HB2 -0.01 0.04 0.11 -0.04 2.09 2.19 1nybA6 GLU 27 HB3 -0.01 -0.07 0.04 -0.04 1.99 1.91 1nybA6 GLU 27 HG2 -0.01 0.05 -0.04 -0.04 2.34 2.30 1nybA6 GLU 27 HG3 -0.01 -0.02 -0.30 -0.04 2.34 1.97 1nybA6 ARG 28 H -0.01 0.62 0.25 -0.55 8.46 8.76 1nybA6 ARG 28 HA -0.01 0.03 0.27 -0.75 4.34 3.88 1nybA6 ARG 28 HB2 -0.00 0.11 -0.07 -0.04 1.90 1.90 1nybA6 ARG 28 HB3 -0.00 -0.05 0.14 -0.04 1.80 1.84 1nybA6 ARG 28 HG2 -0.01 -0.06 0.03 -0.04 1.67 1.59 1nybA6 ARG 28 HG3 -0.01 0.04 -0.34 -0.04 1.67 1.33 1nybA6 ARG 28 HD2 -0.00 -0.02 -0.07 -0.04 3.22 3.09 1nybA6 ARG 28 HD3 -0.00 -0.07 0.00 -0.04 3.22 3.11 1nybA6 ARG 29 H -0.01 0.00 -0.58 -0.55 8.46 7.32 1nybA6 ARG 29 HA -0.00 0.12 0.19 -0.75 4.34 3.89 1nybA6 ARG 29 HB2 -0.01 -0.03 0.00 -0.04 1.90 1.83 1nybA6 ARG 29 HB3 -0.00 -0.00 0.03 -0.04 1.80 1.78 1nybA6 ARG 29 HG2 -0.00 0.01 -0.01 -0.04 1.67 1.62 1nybA6 ARG 29 HG3 -0.00 0.16 -0.11 -0.04 1.67 1.67 1nybA6 ARG 29 HD2 -0.00 0.03 0.00 -0.04 3.22 3.21 1nybA6 ARG 29 HD3 -0.01 -0.03 -0.01 -0.04 3.22 3.13