============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 6 rings ring int. center anis. iso. TYR 1 0.840 -14.530 10.513 3.993 -99.200 -91.000 PHE 3 1.000 -5.119 11.200 -2.999 -99.200 -91.000 PHE 12 1.000 -7.498 6.293 2.914 -99.200 -91.000 HIS 17 0.900 -6.782 12.016 6.718 -99.200 -91.000 HIS 21 0.900 -5.104 2.648 3.703 -99.200 -91.000 HIS 25 0.900 -4.324 0.369 0.192 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1rimA20 TYR 1 H 0.03 0.00 0.02 -0.55 8.29 7.79 1rimA20 TYR 1 HA 0.08 -0.06 -0.17 -0.75 4.56 3.66 1rimA20 TYR 1 HB2 0.02 -0.02 0.04 -0.04 3.06 3.06 1rimA20 TYR 1 HB3 0.05 0.06 -0.32 -0.04 2.98 2.72 1rimA20 TYR 1 HD2 0.02 -0.10 -0.08 -0.04 7.15 6.95 1rimA20 TYR 1 HE2 -0.02 -0.05 0.04 -0.04 6.85 6.78 1rimA20 LYS 2 H 0.17 0.27 0.04 -0.55 8.42 8.36 1rimA20 LYS 2 HA 0.10 0.19 0.70 -0.75 4.32 4.55 1rimA20 LYS 2 HB2 0.04 -0.01 0.19 -0.04 1.87 2.05 1rimA20 LYS 2 HB3 0.05 0.06 -0.05 -0.04 1.79 1.81 1rimA20 LYS 2 HG2 0.03 0.00 -0.03 -0.04 1.46 1.43 1rimA20 LYS 2 HG3 0.07 -0.02 -0.03 -0.04 1.46 1.43 1rimA20 LYS 2 HD2 0.16 0.01 -0.27 -0.04 1.69 1.55 1rimA20 LYS 2 HD3 0.06 -0.01 0.02 -0.04 1.68 1.71 1rimA20 LYS 2 HE2 0.04 0.07 0.01 -0.04 2.99 3.06 1rimA20 LYS 2 HE3 0.10 -0.08 -0.04 -0.04 2.99 2.93 1rimA20 PHE 3 H 0.27 0.22 -0.11 -0.55 8.34 8.17 1rimA20 PHE 3 HA 0.05 0.17 0.72 -0.75 4.62 4.80 1rimA20 PHE 3 HB2 0.05 -0.02 -0.38 -0.04 3.15 2.76 1rimA20 PHE 3 HB3 0.09 -0.08 -0.03 -0.04 3.06 3.00 1rimA20 PHE 3 HD2 -0.01 0.00 -0.33 -0.04 7.28 6.90 1rimA20 PHE 3 HE2 -0.02 0.00 -0.05 -0.04 7.38 7.27 1rimA20 PHE 3 HZ -0.01 0.01 0.00 -0.04 7.32 7.28 1rimA20 ALA 4 H 0.01 0.21 0.03 -0.55 8.40 8.10 1rimA20 ALA 4 HA 0.24 0.29 0.90 -0.75 4.34 5.02 1rimA20 ALA 4 HB3 0.08 0.03 -0.07 -0.04 1.41 1.41 1rimA20 CYS 5 H 0.18 0.28 0.11 -0.55 8.50 8.52 1rimA20 CYS 5 HA 0.18 0.02 0.34 -0.75 4.58 4.37 1rimA20 CYS 5 HB2 0.31 -0.09 0.09 -0.04 2.97 3.24 1rimA20 CYS 5 HB3 0.42 -0.04 0.10 -0.04 2.97 3.41 1rimA20 PRO 6 HA 0.06 0.14 0.37 -0.51 4.44 4.50 1rimA20 PRO 6 HB2 0.04 0.06 -0.01 -0.04 2.28 2.33 1rimA20 PRO 6 HB3 0.05 0.03 0.11 -0.04 2.02 2.16 1rimA20 PRO 6 HG2 0.04 0.02 0.01 -0.04 2.03 2.07 1rimA20 PRO 6 HG3 0.06 0.04 0.05 -0.04 2.03 2.13 1rimA20 PRO 6 HD2 0.16 -0.02 0.19 -0.04 3.68 3.97 1rimA20 PRO 6 HD3 0.14 0.15 0.16 -0.04 3.65 4.06 1rimA20 GLU 7 H 0.22 -0.12 -0.42 -0.55 8.60 7.73 1rimA20 GLU 7 HA 0.07 0.24 0.85 -0.75 4.29 4.70 1rimA20 GLU 7 HB2 -0.06 -0.01 -0.06 -0.04 2.09 1.91 1rimA20 GLU 7 HB3 -0.01 -0.11 -0.03 -0.04 1.99 1.80 1rimA20 GLU 7 HG2 0.06 0.02 0.02 -0.04 2.34 2.39 1rimA20 GLU 7 HG3 -0.05 0.06 -0.02 -0.04 2.34 2.29 1rimA20 CYS 8 H 0.42 -0.12 -0.05 -0.55 8.50 8.20 1rimA20 CYS 8 HA 0.13 0.29 0.85 -0.75 4.58 5.10 1rimA20 CYS 8 HB2 0.03 0.01 0.12 -0.04 2.97 3.08 1rimA20 CYS 8 HB3 0.13 0.04 -0.02 -0.04 2.97 3.07 1rimA20 PRO 9 HA 0.06 0.18 0.41 -0.51 4.44 4.58 1rimA20 PRO 9 HB2 0.02 0.00 -0.00 -0.04 2.28 2.25 1rimA20 PRO 9 HB3 0.03 0.07 0.04 -0.04 2.02 2.12 1rimA20 PRO 9 HG2 0.01 0.00 -0.01 -0.04 2.03 1.99 1rimA20 PRO 9 HG3 0.02 0.08 0.04 -0.04 2.03 2.13 1rimA20 PRO 9 HD2 0.04 0.02 0.19 -0.04 3.68 3.89 1rimA20 PRO 9 HD3 0.06 0.24 0.20 -0.04 3.65 4.11 1rimA20 LYS 10 H 0.03 0.03 -0.22 -0.55 8.42 7.71 1rimA20 LYS 10 HA -0.06 0.03 0.36 -0.75 4.32 3.90 1rimA20 LYS 10 HB2 -0.02 -0.03 0.07 -0.04 1.87 1.85 1rimA20 LYS 10 HB3 0.02 -0.04 -0.07 -0.04 1.79 1.66 1rimA20 LYS 10 HG2 -0.16 0.03 0.01 -0.04 1.46 1.30 1rimA20 LYS 10 HG3 -0.19 0.01 -0.02 -0.04 1.46 1.22 1rimA20 LYS 10 HD2 -0.49 -0.01 -0.06 -0.04 1.69 1.09 1rimA20 LYS 10 HD3 -0.82 -0.05 -0.27 -0.04 1.68 0.50 1rimA20 LYS 10 HE2 -0.49 0.20 -0.05 -0.04 2.99 2.61 1rimA20 LYS 10 HE3 -0.25 -0.12 0.07 -0.04 2.99 2.65 1rimA20 ARG 11 H -0.07 0.13 0.17 -0.55 8.46 8.14 1rimA20 ARG 11 HA 0.26 0.29 0.72 -0.75 4.34 4.86 1rimA20 ARG 11 HB2 0.17 -0.10 -0.28 -0.04 1.90 1.66 1rimA20 ARG 11 HB3 0.09 0.09 -0.10 -0.04 1.80 1.83 1rimA20 ARG 11 HG2 -0.15 -0.08 0.19 -0.04 1.67 1.58 1rimA20 ARG 11 HG3 0.06 0.04 -0.02 -0.04 1.67 1.70 1rimA20 ARG 11 HD2 0.02 0.04 -0.01 -0.04 3.22 3.23 1rimA20 ARG 11 HD3 -0.03 0.06 0.09 -0.04 3.22 3.30 1rimA20 PHE 12 H 0.59 0.85 0.33 -0.55 8.34 9.55 1rimA20 PHE 12 HA 0.23 0.16 0.73 -0.75 4.62 4.98 1rimA20 PHE 12 HB2 0.03 0.10 0.07 -0.04 3.15 3.31 1rimA20 PHE 12 HB3 0.14 -0.18 0.10 -0.04 3.06 3.08 1rimA20 PHE 12 HD2 -0.02 0.04 -0.18 -0.04 7.28 7.09 1rimA20 PHE 12 HE2 -0.33 0.07 -0.06 -0.04 7.38 7.01 1rimA20 PHE 12 HZ -2.24 -0.00 -0.05 -0.04 7.32 4.99 1rimA20 MET 13 H 0.42 0.15 0.19 -0.55 8.47 8.68 1rimA20 MET 13 HA 0.02 0.09 0.61 -0.75 4.52 4.49 1rimA20 MET 13 HB2 -0.21 0.06 0.12 -0.04 2.15 2.08 1rimA20 MET 13 HB3 -0.38 0.06 0.13 -0.04 2.03 1.79 1rimA20 MET 13 HG2 0.21 0.04 0.07 -0.04 2.63 2.90 1rimA20 MET 13 HG3 -0.13 -0.11 -0.03 -0.04 2.56 2.25 1rimA20 MET 13 HE3 0.11 0.01 0.01 -0.04 2.10 2.19 1rimA20 ARG 14 H 0.02 0.05 -0.04 -0.55 8.46 7.93 1rimA20 ARG 14 HA -0.13 0.31 0.89 -0.75 4.34 4.66 1rimA20 ARG 14 HB2 -0.95 -0.10 0.07 -0.04 1.90 0.88 1rimA20 ARG 14 HB3 -0.30 -0.08 0.12 -0.04 1.80 1.50 1rimA20 ARG 14 HG2 -0.24 0.17 -0.06 -0.04 1.67 1.49 1rimA20 ARG 14 HG3 -0.59 -0.05 -0.27 -0.04 1.67 0.72 1rimA20 ARG 14 HD2 -0.22 0.08 -0.03 -0.04 3.22 3.01 1rimA20 ARG 14 HD3 -0.54 -0.05 -0.01 -0.04 3.22 2.57 1rimA20 SER 15 H -0.16 0.26 0.15 -0.55 8.46 8.17 1rimA20 SER 15 HA -1.34 0.16 0.44 -0.75 4.49 3.00 1rimA20 SER 15 HB2 0.01 0.09 0.10 -0.04 3.95 4.11 1rimA20 SER 15 HB3 -0.12 0.00 0.09 -0.04 3.93 3.87 1rimA20 ASP 16 H -0.17 0.08 -0.11 -0.55 8.40 7.65 1rimA20 ASP 16 HA -0.10 0.16 0.56 -0.75 4.63 4.50 1rimA20 ASP 16 HB2 0.01 0.07 -0.01 -0.04 2.71 2.74 1rimA20 ASP 16 HB3 -0.04 0.07 0.05 -0.04 2.70 2.74 1rimA20 HIS 17 H -0.04 -0.00 -0.35 -0.55 8.41 7.48 1rimA20 HIS 17 HA 0.05 0.11 0.33 -0.75 4.63 4.37 1rimA20 HIS 17 HB2 0.09 0.12 0.15 -0.04 3.26 3.57 1rimA20 HIS 17 HB3 0.42 0.06 0.02 -0.04 3.20 3.66 1rimA20 HIS 17 HD2 0.02 -0.01 -0.06 -0.04 6.97 6.87 1rimA20 HIS 17 HE1 0.02 0.07 0.01 -0.04 7.75 7.82 1rimA20 LEU 18 H -0.32 0.20 -0.45 -0.55 8.37 7.26 1rimA20 LEU 18 HA -0.93 0.13 0.68 -0.75 4.35 3.47 1rimA20 LEU 18 HB2 -0.44 0.07 -0.08 -0.04 1.64 1.15 1rimA20 LEU 18 HB3 -1.02 0.01 0.01 -0.04 1.64 0.59 1rimA20 LEU 18 HG -0.69 -0.10 -0.00 -0.04 1.64 0.81 1rimA20 LEU 18 HD13 -1.17 -0.03 0.03 -0.04 0.93 -0.28 1rimA20 LEU 18 HD23 0.00 0.01 -0.18 -0.04 0.89 0.67 1rimA20 SER 19 H -0.29 0.39 -0.01 -0.55 8.46 8.01 1rimA20 SER 19 HA -0.07 0.02 0.37 -0.75 4.49 4.05 1rimA20 SER 19 HB2 -0.13 0.13 0.20 -0.04 3.95 4.11 1rimA20 SER 19 HB3 -0.08 -0.01 0.21 -0.04 3.93 4.00 1rimA20 LYS 20 H -0.02 0.35 -0.49 -0.55 8.42 7.70 1rimA20 LYS 20 HA 0.01 0.11 0.62 -0.75 4.32 4.31 1rimA20 LYS 20 HB2 0.02 0.02 0.06 -0.04 1.87 1.93 1rimA20 LYS 20 HB3 0.05 0.04 0.02 -0.04 1.79 1.86 1rimA20 LYS 20 HG2 0.03 -0.01 -0.02 -0.04 1.46 1.42 1rimA20 LYS 20 HG3 0.02 0.00 0.04 -0.04 1.46 1.47 1rimA20 LYS 20 HD2 0.02 0.00 -0.01 -0.04 1.69 1.66 1rimA20 LYS 20 HD3 0.03 -0.00 -0.02 -0.04 1.68 1.65 1rimA20 LYS 20 HE2 0.04 0.01 -0.04 -0.04 2.99 2.95 1rimA20 LYS 20 HE3 0.03 -0.01 -0.05 -0.04 2.99 2.92 1rimA20 HIS 21 H 0.10 0.19 -0.07 -0.55 8.41 8.08 1rimA20 HIS 21 HA 0.07 0.05 0.53 -0.75 4.63 4.52 1rimA20 HIS 21 HB2 0.17 0.01 0.16 -0.04 3.26 3.57 1rimA20 HIS 21 HB3 0.01 0.14 0.35 -0.04 3.20 3.65 1rimA20 HIS 21 HD2 0.11 0.02 -0.38 -0.04 6.97 6.68 1rimA20 HIS 21 HE1 0.02 0.03 -0.03 -0.04 7.75 7.73 1rimA20 ILE 22 H 0.10 1.08 -0.08 -0.55 8.25 8.80 1rimA20 ILE 22 HA 0.31 -0.01 0.47 -0.75 4.18 4.20 1rimA20 ILE 22 HB 0.01 0.04 -0.08 -0.04 1.89 1.82 1rimA20 ILE 22 HG12 -0.02 -0.12 -0.34 -0.04 1.49 0.96 1rimA20 ILE 22 HG13 0.01 0.14 -0.03 -0.04 1.21 1.29 1rimA20 ILE 22 HG23 0.18 -0.02 -0.01 -0.04 0.93 1.04 1rimA20 ILE 22 HD13 -0.00 -0.01 0.03 -0.04 0.88 0.86 1rimA20 THR 23 H -0.00 0.36 -0.18 -0.55 8.28 7.92 1rimA20 THR 23 HA -0.05 0.06 0.33 -0.75 4.39 3.98 1rimA20 THR 23 HB -0.01 0.11 0.18 -0.04 4.32 4.56 1rimA20 THR 23 HG23 -0.01 0.03 -0.06 -0.04 1.22 1.14 1rimA20 LEU 24 H -0.05 0.17 -0.64 -0.55 8.37 7.31 1rimA20 LEU 24 HA -0.04 0.17 0.81 -0.75 4.35 4.54 1rimA20 LEU 24 HB2 -0.03 -0.04 0.04 -0.04 1.64 1.56 1rimA20 LEU 24 HB3 -0.02 0.04 0.05 -0.04 1.64 1.67 1rimA20 LEU 24 HG -0.07 0.10 0.23 -0.04 1.64 1.86 1rimA20 LEU 24 HD13 -0.13 -0.02 0.00 -0.04 0.93 0.75 1rimA20 LEU 24 HD23 0.03 0.00 0.01 -0.04 0.89 0.89 1rimA20 HIS 25 H -0.15 0.89 0.24 -0.55 8.41 8.84 1rimA20 HIS 25 HA -0.16 -0.18 0.59 -0.75 4.63 4.12 1rimA20 HIS 25 HB2 -0.44 -0.12 0.12 -0.04 3.26 2.78 1rimA20 HIS 25 HB3 -1.16 0.35 0.18 -0.04 3.20 2.53 1rimA20 HIS 25 HD2 0.03 -0.00 -0.11 -0.04 6.97 6.85 1rimA20 HIS 25 HE1 0.14 -0.19 0.00 -0.04 7.75 7.66 1rimA20 GLU 26 H -0.33 0.75 -0.07 -0.55 8.60 8.41 1rimA20 GLU 26 HA -0.39 0.08 0.47 -0.75 4.29 3.70 1rimA20 GLU 26 HB2 -0.19 -0.03 0.01 -0.04 2.09 1.84 1rimA20 GLU 26 HB3 -0.36 -0.13 0.05 -0.04 1.99 1.51 1rimA20 GLU 26 HG2 -0.10 -0.15 -0.21 -0.04 2.34 1.84 1rimA20 GLU 26 HG3 -0.12 0.05 -0.12 -0.04 2.34 2.10 1rimA20 LEU 27 H -0.12 -0.03 -0.66 -0.55 8.37 7.01 1rimA20 LEU 27 HA -0.05 0.07 0.52 -0.75 4.35 4.13 1rimA20 LEU 27 HB2 -0.05 0.10 0.18 -0.04 1.64 1.83 1rimA20 LEU 27 HB3 -0.05 -0.06 0.31 -0.04 1.64 1.80 1rimA20 LEU 27 HD13 -0.02 -0.03 -0.12 -0.04 0.93 0.72 1rimA20 LEU 27 HD23 -0.02 -0.01 -0.03 -0.04 0.89 0.79 1rimA20 LEU 27 HG -0.02 -0.04 0.04 -0.04 1.64 1.57 1rimA20 LEU 28 H -0.05 0.56 0.11 -0.55 8.37 8.44 1rimA20 LEU 28 HA -0.02 0.18 0.85 -0.75 4.35 4.61 1rimA20 LEU 28 HB2 -0.02 -0.04 0.02 -0.04 1.64 1.56 1rimA20 LEU 28 HB3 -0.01 -0.09 0.09 -0.04 1.64 1.58 1rimA20 LEU 28 HG -0.00 0.09 -0.24 -0.04 1.64 1.44 1rimA20 LEU 28 HD13 -0.00 0.00 0.03 -0.04 0.93 0.92 1rimA20 LEU 28 HD23 -0.00 -0.03 -0.05 -0.04 0.89 0.77 1rimA20 GLY 29 H -0.02 0.13 0.14 -0.55 8.43 8.14 1rimA20 GLY 29 HA2 0.09 -0.07 0.52 -0.51 4.01 4.04 1rimA20 GLY 29 HA3 0.05 0.22 0.73 -0.51 4.01 4.50 1rimA20 GLU 30 H 0.04 0.10 0.07 -0.55 8.60 8.27 1rimA20 GLU 30 HA 0.02 0.26 0.80 -0.75 4.29 4.62 1rimA20 GLU 30 HB2 0.02 -0.04 0.13 -0.04 2.09 2.16 1rimA20 GLU 30 HB3 0.03 0.00 0.24 -0.04 1.99 2.22 1rimA20 GLU 30 HG2 0.01 -0.01 -0.00 -0.04 2.34 2.30 1rimA20 GLU 30 HG3 0.01 0.04 0.01 -0.04 2.34 2.36 1rimA20 GLU 31 H 0.05 0.30 -0.50 -0.55 8.60 7.91 1rimA20 GLU 31 HA 0.03 0.18 0.82 -0.75 4.29 4.56 1rimA20 GLU 31 HB2 0.05 0.06 0.12 -0.04 2.09 2.28 1rimA20 GLU 31 HB3 0.03 0.02 0.06 -0.04 1.99 2.05 1rimA20 GLU 31 HG2 0.09 -0.16 -0.16 -0.04 2.34 2.07 1rimA20 GLU 31 HG3 0.08 0.04 -0.03 -0.04 2.34 2.39 1rimA20 ARG 32 H 0.01 0.23 -0.22 -0.55 8.46 7.92 1rimA20 ARG 32 HA 0.01 0.07 0.44 -0.75 4.34 4.11 1rimA20 ARG 32 HB2 0.00 -0.01 0.08 -0.04 1.90 1.94 1rimA20 ARG 32 HB3 0.00 0.02 -0.03 -0.04 1.80 1.75 1rimA20 ARG 32 HG2 0.01 0.04 -0.02 -0.04 1.67 1.66 1rimA20 ARG 32 HG3 0.01 -0.04 -0.08 -0.04 1.67 1.52 1rimA20 ARG 32 HD2 0.00 -0.01 -0.00 -0.04 3.22 3.17 1rimA20 ARG 32 HD3 0.00 0.01 -0.01 -0.04 3.22 3.18 1rimA20 ARG 33 H 0.01 0.20 0.10 -0.55 8.46 8.21 1rimA20 ARG 33 HA -0.00 0.24 0.71 -0.75 4.34 4.54 1rimA20 ARG 33 HB2 0.01 0.09 -0.04 -0.04 1.90 1.91 1rimA20 ARG 33 HB3 0.00 -0.00 0.08 -0.04 1.80 1.84 1rimA20 ARG 33 HG2 -0.00 -0.02 0.03 -0.04 1.67 1.64 1rimA20 ARG 33 HG3 -0.00 0.02 0.03 -0.04 1.67 1.68 1rimA20 ARG 33 HD2 -0.00 -0.01 -0.03 -0.04 3.22 3.14 1rimA20 ARG 33 HD3 0.01 0.03 -0.02 -0.04 3.22 3.19