============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 7 rings ring int. center anis. iso. TYR 8 0.840 -1.574 -11.315 -1.973 -99.200 -91.000 PHE 12 1.000 -3.305 4.280 -4.400 -99.200 -91.000 TYR 16 0.840 5.547 -6.670 0.073 -99.200 -91.000 HIS 26 0.900 -5.006 0.019 2.282 -99.200 -91.000 TRP 32 1.040 -12.049 7.710 -1.936 -99.200 -91.000 TRP6 32 1.020 -13.734 9.309 -2.331 -99.200 -91.000 PHE 33 1.000 -6.505 12.445 -7.416 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1m36A12 GLY 1 HA2 -0.01 -0.08 0.17 -0.51 4.01 3.57 1m36A12 GLY 1 HA3 -0.02 0.00 0.15 -0.51 4.01 3.63 1m36A12 SER 2 H -0.02 0.04 0.09 -0.55 8.46 8.03 1m36A12 SER 2 HA -0.01 0.06 0.45 -0.75 4.49 4.24 1m36A12 SER 2 HB2 -0.02 -0.04 -0.01 -0.04 3.95 3.83 1m36A12 SER 2 HB3 -0.01 0.01 0.09 -0.04 3.93 3.97 1m36A12 ARG 3 H 0.00 0.11 0.06 -0.55 8.46 8.08 1m36A12 ARG 3 HA -0.00 0.25 0.85 -0.75 4.34 4.68 1m36A12 ARG 3 HB2 -0.00 0.04 0.05 -0.04 1.90 1.94 1m36A12 ARG 3 HB3 0.01 -0.04 0.22 -0.04 1.80 1.94 1m36A12 ARG 3 HG2 -0.00 0.04 0.02 -0.04 1.67 1.69 1m36A12 ARG 3 HG3 -0.00 0.06 -0.06 -0.04 1.67 1.63 1m36A12 ARG 3 HD2 -0.00 -0.01 -0.00 -0.04 3.22 3.17 1m36A12 ARG 3 HD3 0.00 -0.04 0.02 -0.04 3.22 3.16 1m36A12 LEU 4 H 0.03 0.14 -0.22 -0.55 8.37 7.77 1m36A12 LEU 4 HA 0.05 0.12 0.53 -0.75 4.35 4.30 1m36A12 LEU 4 HB2 0.38 0.01 -0.01 -0.04 1.64 1.98 1m36A12 LEU 4 HB3 0.17 0.00 -0.12 -0.04 1.64 1.65 1m36A12 LEU 4 HG 0.04 -0.10 -0.09 -0.04 1.64 1.44 1m36A12 LEU 4 HD13 0.00 -0.00 -0.02 -0.04 0.93 0.87 1m36A12 LEU 4 HD23 0.06 0.03 -0.09 -0.04 0.89 0.85 1m36A12 PRO 5 HA 0.03 0.13 0.45 -0.51 4.44 4.54 1m36A12 PRO 5 HB2 -0.04 -0.02 0.19 -0.04 2.28 2.37 1m36A12 PRO 5 HB3 -0.01 0.06 0.11 -0.04 2.02 2.14 1m36A12 PRO 5 HG2 -0.05 -0.00 0.13 -0.04 2.03 2.06 1m36A12 PRO 5 HG3 -0.02 0.06 0.11 -0.04 2.03 2.14 1m36A12 PRO 5 HD2 -0.01 0.05 0.10 -0.04 3.68 3.78 1m36A12 PRO 5 HD3 0.01 0.29 0.26 -0.04 3.65 4.17 1m36A12 LYS 6 H -0.11 0.17 0.08 -0.55 8.42 8.01 1m36A12 LYS 6 HA -0.31 0.19 0.97 -0.75 4.32 4.42 1m36A12 LYS 6 HB2 -0.19 0.04 0.03 -0.04 1.87 1.71 1m36A12 LYS 6 HB3 -0.12 0.03 -0.01 -0.04 1.79 1.65 1m36A12 LYS 6 HG2 -0.08 0.01 0.05 -0.04 1.46 1.40 1m36A12 LYS 6 HG3 -0.12 -0.04 0.22 -0.04 1.46 1.48 1m36A12 LYS 6 HD2 -0.10 -0.02 0.05 -0.04 1.69 1.58 1m36A12 LYS 6 HD3 -0.13 0.03 -0.04 -0.04 1.68 1.50 1m36A12 LYS 6 HE2 -0.05 0.01 0.01 -0.04 2.99 2.92 1m36A12 LYS 6 HE3 -0.04 -0.01 0.02 -0.04 2.99 2.92 1m36A12 LEU 7 H -0.82 0.19 -0.00 -0.55 8.37 7.19 1m36A12 LEU 7 HA -0.87 0.21 0.71 -0.75 4.35 3.64 1m36A12 LEU 7 HB2 -0.59 -0.02 -0.23 -0.04 1.64 0.76 1m36A12 LEU 7 HB3 -0.34 -0.14 0.03 -0.04 1.64 1.15 1m36A12 LEU 7 HG -0.08 -0.02 -0.35 -0.04 1.64 1.16 1m36A12 LEU 7 HD13 -0.30 0.05 0.12 -0.04 0.93 0.76 1m36A12 LEU 7 HD23 -0.10 -0.05 -0.40 -0.04 0.89 0.30 1m36A12 TYR 8 H -0.37 0.48 0.07 -0.55 8.29 7.92 1m36A12 TYR 8 HA -0.10 0.21 0.95 -0.75 4.56 4.86 1m36A12 TYR 8 HB2 -0.03 -0.08 0.05 -0.04 3.06 2.97 1m36A12 TYR 8 HB3 -0.04 0.05 0.03 -0.04 2.98 2.99 1m36A12 TYR 8 HD2 -0.04 0.05 -0.32 -0.04 7.15 6.79 1m36A12 TYR 8 HE2 -0.04 0.16 -0.16 -0.04 6.85 6.76 1m36A12 LEU 9 H 0.03 0.22 0.02 -0.55 8.37 8.09 1m36A12 LEU 9 HA 0.14 0.34 0.69 -0.75 4.35 4.77 1m36A12 LEU 9 HB2 0.15 -0.09 -0.38 -0.04 1.64 1.27 1m36A12 LEU 9 HB3 0.53 0.01 -0.28 -0.04 1.64 1.86 1m36A12 LEU 9 HG 0.06 -0.06 -0.23 -0.04 1.64 1.36 1m36A12 LEU 9 HD13 0.05 0.10 -0.15 -0.04 0.93 0.89 1m36A12 LEU 9 HD23 0.15 0.01 -0.08 -0.04 0.89 0.94 1m36A12 CYS 10 H 0.02 0.15 0.16 -0.55 8.50 8.27 1m36A12 CYS 10 HA 0.03 0.20 0.63 -0.75 4.58 4.69 1m36A12 CYS 10 HB2 -0.03 0.18 0.14 -0.04 2.97 3.21 1m36A12 CYS 10 HB3 0.01 -0.12 0.26 -0.04 2.97 3.07 1m36A12 GLU 11 H -0.25 0.22 0.20 -0.55 8.60 8.23 1m36A12 GLU 11 HA -0.19 0.18 0.50 -0.75 4.29 4.02 1m36A12 GLU 11 HB2 -1.04 0.00 0.07 -0.04 2.09 1.08 1m36A12 GLU 11 HB3 -0.45 0.07 0.11 -0.04 1.99 1.68 1m36A12 GLU 11 HG2 -0.18 -0.03 0.07 -0.04 2.34 2.16 1m36A12 GLU 11 HG3 -0.21 0.04 0.04 -0.04 2.34 2.17 1m36A12 PHE 12 H -0.15 -0.18 -0.29 -0.55 8.34 7.17 1m36A12 PHE 12 HA 0.02 0.31 0.88 -0.75 4.62 5.07 1m36A12 PHE 12 HB2 0.07 -0.05 -0.03 -0.04 3.15 3.11 1m36A12 PHE 12 HB3 0.01 0.10 0.05 -0.04 3.06 3.18 1m36A12 PHE 12 HD2 0.04 -0.01 -0.06 -0.04 7.28 7.21 1m36A12 PHE 12 HE2 0.01 0.03 -0.03 -0.04 7.38 7.35 1m36A12 PHE 12 HZ -0.00 0.05 -0.02 -0.04 7.32 7.31 1m36A12 CYS 13 H 0.14 -0.25 -0.06 -0.55 8.50 7.78 1m36A12 CYS 13 HA 0.09 0.29 0.81 -0.75 4.58 5.01 1m36A12 CYS 13 HB2 0.04 -0.17 0.13 -0.04 2.97 2.93 1m36A12 CYS 13 HB3 0.04 0.07 0.03 -0.04 2.97 3.07 1m36A12 LEU 14 H 0.02 -0.00 0.04 -0.55 8.37 7.88 1m36A12 LEU 14 HA 0.01 0.15 0.26 -0.75 4.35 4.02 1m36A12 LEU 14 HB2 -0.03 0.21 -0.04 -0.04 1.64 1.75 1m36A12 LEU 14 HB3 -0.03 -0.04 0.12 -0.04 1.64 1.65 1m36A12 LEU 14 HG -0.02 -0.01 -0.33 -0.04 1.64 1.24 1m36A12 LEU 14 HD13 -0.00 0.05 -0.31 -0.04 0.93 0.62 1m36A12 LEU 14 HD23 -0.02 -0.00 -0.06 -0.04 0.89 0.77 1m36A12 LYS 15 H -0.01 -0.11 -0.23 -0.55 8.42 7.50 1m36A12 LYS 15 HA -0.11 0.22 0.77 -0.75 4.32 4.45 1m36A12 LYS 15 HB2 -0.04 0.12 -0.07 -0.04 1.87 1.84 1m36A12 LYS 15 HB3 -0.06 -0.11 0.05 -0.04 1.79 1.63 1m36A12 LYS 15 HG2 -0.03 -0.02 -0.08 -0.04 1.46 1.29 1m36A12 LYS 15 HG3 -0.01 0.10 -0.27 -0.04 1.46 1.23 1m36A12 LYS 15 HD2 -0.04 0.00 -0.00 -0.04 1.69 1.61 1m36A12 LYS 15 HD3 -0.07 0.05 0.03 -0.04 1.68 1.65 1m36A12 LYS 15 HE2 -0.02 -0.03 -0.02 -0.04 2.99 2.88 1m36A12 LYS 15 HE3 -0.02 -0.01 -0.01 -0.04 2.99 2.91 1m36A12 TYR 16 H -0.10 0.23 0.07 -0.55 8.29 7.94 1m36A12 TYR 16 HA -0.04 -0.01 0.17 -0.75 4.56 3.92 1m36A12 TYR 16 HB2 -0.05 -0.00 0.05 -0.04 3.06 3.02 1m36A12 TYR 16 HB3 -0.08 0.01 -0.22 -0.04 2.98 2.65 1m36A12 TYR 16 HD2 -0.05 -0.10 -0.30 -0.04 7.15 6.66 1m36A12 TYR 16 HE2 -0.05 0.17 -0.08 -0.04 6.85 6.85 1m36A12 MET 17 H 0.10 0.72 0.30 -0.55 8.47 9.05 1m36A12 MET 17 HA 0.06 0.13 0.74 -0.75 4.52 4.69 1m36A12 MET 17 HB2 0.13 0.14 0.21 -0.04 2.15 2.59 1m36A12 MET 17 HB3 0.08 -0.15 0.13 -0.04 2.03 2.04 1m36A12 MET 17 HG2 -0.03 0.17 0.04 -0.04 2.63 2.77 1m36A12 MET 17 HG3 -0.03 -0.08 -0.01 -0.04 2.56 2.40 1m36A12 MET 17 HE3 -0.24 -0.00 -0.05 -0.04 2.10 1.76 1m36A12 LYS 18 H 0.07 0.16 0.17 -0.55 8.42 8.27 1m36A12 LYS 18 HA 0.05 0.17 0.52 -0.75 4.32 4.31 1m36A12 LYS 18 HB2 0.06 -0.04 0.08 -0.04 1.87 1.93 1m36A12 LYS 18 HB3 0.05 0.04 0.10 -0.04 1.79 1.94 1m36A12 LYS 18 HG2 0.04 -0.02 0.08 -0.04 1.46 1.52 1m36A12 LYS 18 HG3 0.03 0.03 0.03 -0.04 1.46 1.51 1m36A12 LYS 18 HD2 0.02 0.00 -0.18 -0.04 1.69 1.49 1m36A12 LYS 18 HD3 0.03 0.05 -0.07 -0.04 1.68 1.65 1m36A12 LYS 18 HE2 0.02 -0.01 0.01 -0.04 2.99 2.97 1m36A12 LYS 18 HE3 0.01 0.01 0.00 -0.04 2.99 2.97 1m36A12 SER 19 H 0.13 0.07 -0.04 -0.55 8.46 8.07 1m36A12 SER 19 HA 0.12 0.30 0.94 -0.75 4.49 5.09 1m36A12 SER 19 HB2 0.02 -0.23 0.03 -0.04 3.95 3.73 1m36A12 SER 19 HB3 0.00 0.06 0.10 -0.04 3.93 4.06 1m36A12 ARG 20 H -0.36 0.28 0.14 -0.55 8.46 7.96 1m36A12 ARG 20 HA -0.38 0.12 0.40 -0.75 4.34 3.72 1m36A12 ARG 20 HB2 -0.44 0.02 0.17 -0.04 1.90 1.61 1m36A12 ARG 20 HB3 -0.23 0.06 -0.03 -0.04 1.80 1.56 1m36A12 ARG 20 HG2 -0.34 0.01 0.04 -0.04 1.67 1.33 1m36A12 ARG 20 HG3 -1.34 0.03 0.00 -0.04 1.67 0.32 1m36A12 ARG 20 HD2 -0.16 0.02 -0.00 -0.04 3.22 3.03 1m36A12 ARG 20 HD3 -0.23 0.06 -0.01 -0.04 3.22 3.00 1m36A12 THR 21 H -0.10 0.10 -0.12 -0.55 8.28 7.61 1m36A12 THR 21 HA -0.03 0.12 0.35 -0.75 4.39 4.08 1m36A12 THR 21 HB -0.00 0.08 -0.06 -0.04 4.32 4.30 1m36A12 THR 21 HG23 -0.02 0.03 0.04 -0.04 1.22 1.23 1m36A12 ILE 22 H 0.00 0.04 -0.38 -0.55 8.25 7.37 1m36A12 ILE 22 HA 0.05 0.12 0.39 -0.75 4.18 3.98 1m36A12 ILE 22 HB 0.05 0.01 0.17 -0.04 1.89 2.07 1m36A12 ILE 22 HG12 0.04 0.08 0.02 -0.04 1.49 1.59 1m36A12 ILE 22 HG23 0.06 -0.00 -0.13 -0.04 0.93 0.81 1m36A12 ILE 22 HD13 0.04 -0.01 0.03 -0.04 0.88 0.90 1m36A12 ILE 22 HG13 0.03 -0.04 -0.01 -0.04 1.21 1.14 1m36A12 LEU 23 H 0.03 0.45 -0.08 -0.55 8.37 8.23 1m36A12 LEU 23 HA 0.08 0.03 0.36 -0.75 4.35 4.07 1m36A12 LEU 23 HB2 0.08 0.07 0.12 -0.04 1.64 1.87 1m36A12 LEU 23 HB3 0.03 0.06 0.03 -0.04 1.64 1.73 1m36A12 LEU 23 HG 0.10 0.33 -0.19 -0.04 1.64 1.83 1m36A12 LEU 23 HD13 0.08 0.07 -0.29 -0.04 0.93 0.75 1m36A12 LEU 23 HD23 0.03 -0.06 -0.04 -0.04 0.89 0.78 1m36A12 GLN 24 H 0.02 0.65 -0.17 -0.55 8.47 8.42 1m36A12 GLN 24 HA 0.06 0.03 0.41 -0.75 4.36 4.10 1m36A12 GLN 24 HB2 -0.00 0.14 0.17 -0.04 2.15 2.42 1m36A12 GLN 24 HB3 0.02 0.02 -0.01 -0.04 2.02 2.02 1m36A12 GLN 24 HG2 -0.01 -0.01 0.02 -0.04 2.40 2.35 1m36A12 GLN 24 HG3 -0.01 -0.01 -0.01 -0.04 2.39 2.32 1m36A12 GLN 24 HE21 0.03 -0.03 -0.03 -0.04 6.97 6.90 1m36A12 GLN 24 HE22 0.04 0.02 0.00 -0.04 7.69 7.71 1m36A12 GLN 25 H 0.05 0.48 -0.09 -0.55 8.47 8.36 1m36A12 GLN 25 HA 0.05 0.05 0.37 -0.75 4.36 4.08 1m36A12 GLN 25 HB2 0.04 -0.02 0.11 -0.04 2.15 2.24 1m36A12 GLN 25 HB3 0.04 0.05 0.15 -0.04 2.02 2.23 1m36A12 GLN 25 HG2 0.08 0.30 0.12 -0.04 2.40 2.86 1m36A12 GLN 25 HG3 0.06 -0.04 -0.17 -0.04 2.39 2.21 1m36A12 GLN 25 HE21 0.03 0.52 -0.06 -0.04 6.97 7.42 1m36A12 GLN 25 HE22 0.03 -0.10 -0.16 -0.04 7.69 7.42 1m36A12 HIS 26 H 0.17 0.26 -0.59 -0.55 8.41 7.70 1m36A12 HIS 26 HA 0.06 0.09 0.57 -0.75 4.63 4.59 1m36A12 HIS 26 HB2 0.06 0.03 0.08 -0.04 3.26 3.39 1m36A12 HIS 26 HB3 0.07 0.09 0.23 -0.04 3.20 3.56 1m36A12 HIS 26 HD2 0.15 -0.03 -0.20 -0.04 6.97 6.85 1m36A12 HIS 26 HE1 0.06 0.04 -0.02 -0.04 7.75 7.79 1m36A12 MET 27 H 0.24 0.80 0.14 -0.55 8.47 9.10 1m36A12 MET 27 HA 0.31 -0.07 0.44 -0.75 4.52 4.44 1m36A12 MET 27 HB2 0.17 0.18 0.21 -0.04 2.15 2.67 1m36A12 MET 27 HB3 0.22 0.02 0.08 -0.04 2.03 2.31 1m36A12 MET 27 HG2 0.34 -0.12 0.14 -0.04 2.63 2.94 1m36A12 MET 27 HG3 0.27 0.03 0.11 -0.04 2.56 2.93 1m36A12 MET 27 HE3 -0.01 0.02 0.04 -0.04 2.10 2.12 1m36A12 LYS 28 H 0.09 0.31 -0.59 -0.55 8.42 7.69 1m36A12 LYS 28 HA 0.07 0.07 0.42 -0.75 4.32 4.12 1m36A12 LYS 28 HB2 0.06 0.09 0.08 -0.04 1.87 2.07 1m36A12 LYS 28 HB3 0.08 0.00 -0.04 -0.04 1.79 1.79 1m36A12 LYS 28 HG2 0.04 -0.04 -0.01 -0.04 1.46 1.41 1m36A12 LYS 28 HG3 0.04 -0.00 0.05 -0.04 1.46 1.50 1m36A12 LYS 28 HD2 0.07 0.05 -0.00 -0.04 1.69 1.77 1m36A12 LYS 28 HD3 0.04 -0.07 -0.06 -0.04 1.68 1.55 1m36A12 LYS 28 HE2 0.02 -0.00 -0.01 -0.04 2.99 2.96 1m36A12 LYS 28 HE3 0.05 0.02 -0.08 -0.04 2.99 2.94 1m36A12 LYS 29 H 0.02 0.36 -0.33 -0.55 8.42 7.92 1m36A12 LYS 29 HA 0.30 0.17 0.75 -0.75 4.32 4.79 1m36A12 LYS 29 HB2 -0.04 -0.04 0.08 -0.04 1.87 1.83 1m36A12 LYS 29 HB3 0.01 0.04 0.08 -0.04 1.79 1.87 1m36A12 LYS 29 HG2 -0.17 0.02 0.14 -0.04 1.46 1.41 1m36A12 LYS 29 HG3 -0.20 0.05 -0.17 -0.04 1.46 1.10 1m36A12 LYS 29 HD2 -0.14 -0.03 -0.11 -0.04 1.69 1.37 1m36A12 LYS 29 HD3 -0.11 -0.02 -0.03 -0.04 1.68 1.48 1m36A12 LYS 29 HE2 -0.06 -0.01 -0.00 -0.04 2.99 2.88 1m36A12 LYS 29 HE3 -0.09 0.01 0.02 -0.04 2.99 2.89 1m36A12 CYS 30 H -0.06 0.34 0.02 -0.55 8.50 8.25 1m36A12 CYS 30 HA -0.13 0.09 0.53 -0.75 4.58 4.31 1m36A12 CYS 30 HB2 -0.14 0.10 0.07 -0.04 2.97 2.95 1m36A12 CYS 30 HB3 0.20 -0.02 -0.00 -0.04 2.97 3.10 1m36A12 GLY 31 H -0.01 0.47 -0.22 -0.55 8.43 8.12 1m36A12 GLY 31 HA2 -0.74 0.06 0.46 -0.51 4.01 3.28 1m36A12 GLY 31 HA3 -0.06 0.02 0.38 -0.51 4.01 3.84 1m36A12 TRP 32 H -0.10 0.52 -0.58 -0.55 7.97 7.26 1m36A12 TRP 32 HA -0.04 0.18 0.76 -0.75 4.62 4.77 1m36A12 TRP 32 HB2 -0.14 0.19 -0.02 -0.04 3.23 3.23 1m36A12 TRP 32 HB3 -0.05 -0.37 0.16 -0.04 3.23 2.93 1m36A12 TRP 32 HD1 -0.08 0.09 -0.17 -0.04 7.22 7.01 1m36A12 TRP 32 HE1 -0.03 0.01 0.03 -0.04 10.20 10.17 1m36A12 TRP 32 HE3 0.03 -0.18 0.07 -0.04 7.59 7.47 1m36A12 TRP 32 HZ2 -0.01 -0.01 0.01 -0.04 7.44 7.39 1m36A12 TRP 32 HZ3 0.01 -0.02 0.02 -0.04 7.13 7.10 1m36A12 TRP 32 HH2 0.00 -0.02 0.01 -0.04 7.19 7.14 1m36A12 PHE 33 H 0.61 0.09 0.04 -0.55 8.34 8.53 1m36A12 PHE 33 HA 0.06 0.20 0.49 -0.75 4.62 4.61 1m36A12 PHE 33 HB2 0.04 -0.02 -0.19 -0.04 3.15 2.94 1m36A12 PHE 33 HB3 0.07 -0.02 0.04 -0.04 3.06 3.11 1m36A12 PHE 33 HD2 -0.01 -0.02 -0.08 -0.04 7.28 7.13 1m36A12 PHE 33 HE2 0.01 -0.02 -0.01 -0.04 7.38 7.31 1m36A12 PHE 33 HZ 0.02 -0.03 0.00 -0.04 7.32 7.27