============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 8 rings ring int. center anis. iso. TYR 20 0.840 -6.665 17.414 -1.004 -99.200 -91.000 PHE 26 1.000 3.887 14.317 9.019 -99.200 -91.000 TRP 36 1.040 -2.866 -12.387 4.518 -99.200 -91.000 TRP6 36 1.020 -1.720 -13.199 2.622 -99.200 -91.000 HIS 38 0.900 1.977 -7.485 9.284 -99.200 -91.000 PHE 40 1.000 5.905 -13.335 0.060 -99.200 -91.000 HIS 60 0.900 9.328 8.116 9.790 -99.200 -91.000 PHE 63 1.000 4.091 -3.299 7.017 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2ctfA6 GLY 1 HA2 -0.00 -0.03 0.13 -0.51 4.01 3.59 2ctfA6 GLY 1 HA3 -0.00 -0.09 0.20 -0.51 4.01 3.61 2ctfA6 SER 2 H -0.00 0.10 0.07 -0.55 8.46 8.08 2ctfA6 SER 2 HA -0.01 0.16 0.85 -0.75 4.49 4.74 2ctfA6 SER 2 HB2 -0.00 0.00 0.03 -0.04 3.95 3.94 2ctfA6 SER 2 HB3 -0.00 -0.02 0.16 -0.04 3.93 4.03 2ctfA6 SER 3 H -0.01 0.30 0.14 -0.55 8.46 8.35 2ctfA6 SER 3 HA -0.00 0.03 0.47 -0.75 4.49 4.24 2ctfA6 SER 3 HB2 -0.00 0.11 -0.43 -0.04 3.95 3.58 2ctfA6 SER 3 HB3 -0.00 -0.01 -0.17 -0.04 3.93 3.70 2ctfA6 GLY 4 H -0.00 0.16 0.09 -0.55 8.43 8.12 2ctfA6 GLY 4 HA2 -0.01 0.10 0.77 -0.51 4.01 4.37 2ctfA6 GLY 4 HA3 -0.01 0.06 0.29 -0.51 4.01 3.84 2ctfA6 SER 5 H -0.01 0.15 0.14 -0.55 8.46 8.20 2ctfA6 SER 5 HA -0.01 -0.02 0.33 -0.75 4.49 4.04 2ctfA6 SER 5 HB2 -0.01 -0.10 0.04 -0.04 3.95 3.84 2ctfA6 SER 5 HB3 -0.01 0.06 0.14 -0.04 3.93 4.09 2ctfA6 SER 6 H -0.00 0.07 0.18 -0.55 8.46 8.17 2ctfA6 SER 6 HA -0.00 0.10 0.40 -0.75 4.49 4.23 2ctfA6 SER 6 HB2 -0.00 -0.13 0.11 -0.04 3.95 3.89 2ctfA6 SER 6 HB3 -0.00 0.04 0.01 -0.04 3.93 3.94 2ctfA6 GLY 7 H -0.00 -0.17 -0.19 -0.55 8.43 7.52 2ctfA6 GLY 7 HA2 -0.00 0.08 0.19 -0.51 4.01 3.77 2ctfA6 GLY 7 HA3 -0.00 0.16 0.76 -0.51 4.01 4.42 2ctfA6 GLU 8 H -0.00 -0.12 0.09 -0.55 8.60 8.02 2ctfA6 GLU 8 HA -0.00 0.06 0.41 -0.75 4.29 4.01 2ctfA6 GLU 8 HB2 -0.00 0.08 0.09 -0.04 2.09 2.22 2ctfA6 GLU 8 HB3 -0.00 -0.09 0.14 -0.04 1.99 1.99 2ctfA6 GLU 8 HG2 -0.00 -0.12 0.10 -0.04 2.34 2.28 2ctfA6 GLU 8 HG3 -0.00 0.19 -0.08 -0.04 2.34 2.40 2ctfA6 PRO 9 HA 0.00 0.13 0.42 -0.51 4.44 4.48 2ctfA6 PRO 9 HB2 0.00 -0.02 0.03 -0.04 2.28 2.26 2ctfA6 PRO 9 HB3 0.00 0.06 0.12 -0.04 2.02 2.16 2ctfA6 PRO 9 HG2 0.00 -0.00 -0.01 -0.04 2.03 1.98 2ctfA6 PRO 9 HG3 0.00 0.04 0.06 -0.04 2.03 2.09 2ctfA6 PRO 9 HD2 0.00 0.03 0.21 -0.04 3.68 3.88 2ctfA6 PRO 9 HD3 0.00 0.17 0.20 -0.04 3.65 3.98 2ctfA6 GLU 10 H 0.00 0.22 0.14 -0.55 8.60 8.42 2ctfA6 GLU 10 HA 0.01 0.05 0.51 -0.75 4.29 4.11 2ctfA6 GLU 10 HB2 0.00 -0.06 0.04 -0.04 2.09 2.02 2ctfA6 GLU 10 HB3 -0.00 0.23 -0.11 -0.04 1.99 2.07 2ctfA6 GLU 10 HG2 0.00 -0.04 0.03 -0.04 2.34 2.29 2ctfA6 GLU 10 HG3 0.00 -0.05 0.01 -0.04 2.34 2.26 2ctfA6 LYS 11 H 0.01 0.18 0.05 -0.55 8.42 8.10 2ctfA6 LYS 11 HA 0.01 0.21 0.64 -0.75 4.32 4.42 2ctfA6 LYS 11 HB2 0.01 -0.00 0.11 -0.04 1.87 1.95 2ctfA6 LYS 11 HB3 0.01 0.03 0.17 -0.04 1.79 1.96 2ctfA6 LYS 11 HG2 0.01 0.04 -0.01 -0.04 1.46 1.46 2ctfA6 LYS 11 HG3 0.01 -0.07 -0.11 -0.04 1.46 1.25 2ctfA6 LYS 11 HD2 0.01 -0.01 -0.03 -0.04 1.69 1.62 2ctfA6 LYS 11 HD3 0.01 0.00 -0.01 -0.04 1.68 1.65 2ctfA6 LYS 11 HE2 0.01 0.02 0.00 -0.04 2.99 2.98 2ctfA6 LYS 11 HE3 0.01 0.01 -0.01 -0.04 2.99 2.96 2ctfA6 LEU 12 H 0.01 0.18 -0.75 -0.55 8.37 7.26 2ctfA6 LEU 12 HA 0.01 0.03 0.53 -0.75 4.35 4.17 2ctfA6 LEU 12 HB2 0.00 0.04 0.08 -0.04 1.64 1.72 2ctfA6 LEU 12 HB3 0.01 0.02 -0.04 -0.04 1.64 1.59 2ctfA6 LEU 12 HG 0.01 -0.08 -0.07 -0.04 1.64 1.45 2ctfA6 LEU 12 HD13 -0.00 0.01 -0.01 -0.04 0.93 0.89 2ctfA6 LEU 12 HD23 0.01 0.01 -0.01 -0.04 0.89 0.86 2ctfA6 GLY 13 H 0.01 0.11 0.14 -0.55 8.43 8.14 2ctfA6 GLY 13 HA2 0.01 -0.03 0.31 -0.51 4.01 3.78 2ctfA6 GLY 13 HA3 0.01 0.23 0.93 -0.51 4.01 4.66 2ctfA6 GLN 14 H 0.01 0.13 0.09 -0.55 8.47 8.15 2ctfA6 GLN 14 HA 0.01 0.17 0.98 -0.75 4.36 4.77 2ctfA6 GLN 14 HB2 0.02 -0.06 0.15 -0.04 2.15 2.22 2ctfA6 GLN 14 HB3 0.01 0.08 0.06 -0.04 2.02 2.12 2ctfA6 GLN 14 HG2 0.01 0.08 -0.23 -0.04 2.40 2.21 2ctfA6 GLN 14 HG3 0.01 -0.00 -0.00 -0.04 2.39 2.36 2ctfA6 GLN 14 HE21 0.01 0.02 -0.03 -0.04 6.97 6.93 2ctfA6 GLN 14 HE22 0.01 -0.04 0.01 -0.04 7.69 7.63 2ctfA6 ALA 15 H 0.01 0.15 0.04 -0.55 8.40 8.06 2ctfA6 ALA 15 HA 0.01 0.00 0.35 -0.75 4.34 3.95 2ctfA6 ALA 15 HB3 0.00 0.01 0.03 -0.04 1.41 1.42 2ctfA6 LEU 16 H 0.01 0.13 0.20 -0.55 8.37 8.16 2ctfA6 LEU 16 HA 0.01 0.19 1.00 -0.75 4.35 4.78 2ctfA6 LEU 16 HB2 0.01 -0.03 0.17 -0.04 1.64 1.74 2ctfA6 LEU 16 HB3 0.01 -0.02 0.05 -0.04 1.64 1.64 2ctfA6 LEU 16 HG 0.01 0.12 -0.07 -0.04 1.64 1.67 2ctfA6 LEU 16 HD13 0.01 -0.01 0.05 -0.04 0.93 0.94 2ctfA6 LEU 16 HD23 0.01 0.00 0.04 -0.04 0.89 0.91 2ctfA6 THR 17 H 0.01 0.26 0.11 -0.55 8.28 8.12 2ctfA6 THR 17 HA 0.01 0.13 0.81 -0.75 4.39 4.58 2ctfA6 THR 17 HB 0.01 0.00 -0.08 -0.04 4.32 4.21 2ctfA6 THR 17 HG23 0.00 0.00 -0.23 -0.04 1.22 0.95 2ctfA6 GLU 18 H 0.01 0.19 0.06 -0.55 8.60 8.31 2ctfA6 GLU 18 HA 0.02 0.15 0.72 -0.75 4.29 4.43 2ctfA6 GLU 18 HB2 0.01 0.00 0.09 -0.04 2.09 2.15 2ctfA6 GLU 18 HB3 0.02 -0.00 0.22 -0.04 1.99 2.19 2ctfA6 GLU 18 HG2 0.02 0.02 -0.10 -0.04 2.34 2.24 2ctfA6 GLU 18 HG3 0.00 0.02 -0.02 -0.04 2.34 2.30 2ctfA6 VAL 19 H 0.03 0.35 0.17 -0.55 8.24 8.24 2ctfA6 VAL 19 HA 0.11 0.18 0.92 -0.75 4.13 4.59 2ctfA6 VAL 19 HB -0.05 0.02 0.03 -0.04 2.12 2.08 2ctfA6 VAL 19 HG13 0.00 0.02 -0.21 -0.04 0.97 0.75 2ctfA6 VAL 19 HG23 -0.01 0.01 -0.04 -0.04 0.95 0.87 2ctfA6 TYR 20 H -0.00 0.22 0.18 -0.55 8.29 8.14 2ctfA6 TYR 20 HA -0.02 0.23 0.96 -0.75 4.56 4.97 2ctfA6 TYR 20 HB2 -0.02 -0.14 0.06 -0.04 3.06 2.92 2ctfA6 TYR 20 HB3 -0.02 0.10 -0.10 -0.04 2.98 2.92 2ctfA6 TYR 20 HD2 -0.01 -0.10 0.00 -0.04 7.15 7.00 2ctfA6 TYR 20 HE2 -0.01 0.04 0.02 -0.04 6.85 6.86 2ctfA6 ALA 21 H 0.06 0.18 0.09 -0.55 8.40 8.18 2ctfA6 ALA 21 HA -0.13 0.26 0.85 -0.75 4.34 4.57 2ctfA6 ALA 21 HB3 -0.02 0.03 0.10 -0.04 1.41 1.48 2ctfA6 LYS 22 H 0.14 0.14 -0.39 -0.55 8.42 7.75 2ctfA6 LYS 22 HA 0.23 0.02 0.27 -0.75 4.32 4.08 2ctfA6 LYS 22 HB2 0.03 0.24 -0.09 -0.04 1.87 2.00 2ctfA6 LYS 22 HB3 0.06 -0.03 0.24 -0.04 1.79 2.01 2ctfA6 LYS 22 HG2 0.13 -0.01 0.02 -0.04 1.46 1.56 2ctfA6 LYS 22 HG3 -0.03 0.01 -0.14 -0.04 1.46 1.26 2ctfA6 LYS 22 HD2 0.00 0.02 -0.02 -0.04 1.69 1.66 2ctfA6 LYS 22 HD3 0.01 0.03 -0.00 -0.04 1.68 1.68 2ctfA6 LYS 22 HE2 0.07 -0.01 0.01 -0.04 2.99 3.02 2ctfA6 LYS 22 HE3 0.03 0.02 0.01 -0.04 2.99 3.02 2ctfA6 ALA 23 H 0.13 0.01 -0.21 -0.55 8.40 7.78 2ctfA6 ALA 23 HA 0.06 0.22 0.58 -0.75 4.34 4.44 2ctfA6 ALA 23 HB3 0.04 0.02 0.11 -0.04 1.41 1.54 2ctfA6 ASN 24 H 0.06 0.42 -0.65 -0.55 8.53 7.81 2ctfA6 ASN 24 HA 0.03 -0.02 0.25 -0.75 4.76 4.26 2ctfA6 ASN 24 HB2 0.04 0.00 0.04 -0.04 2.88 2.92 2ctfA6 ASN 24 HB3 0.04 -0.00 0.08 -0.04 2.79 2.86 2ctfA6 ASN 24 HD21 0.01 -0.07 0.02 -0.04 7.03 6.94 2ctfA6 ASN 24 HD22 0.01 0.02 -0.02 -0.04 7.74 7.71 2ctfA6 SER 25 H 0.06 0.10 -0.16 -0.55 8.46 7.91 2ctfA6 SER 25 HA 0.07 0.04 0.34 -0.75 4.49 4.18 2ctfA6 SER 25 HB2 0.07 -0.03 0.07 -0.04 3.95 4.02 2ctfA6 SER 25 HB3 0.07 0.04 -0.04 -0.04 3.93 3.97 2ctfA6 PHE 26 H 0.14 0.09 -0.39 -0.55 8.34 7.63 2ctfA6 PHE 26 HA 0.00 0.04 0.48 -0.75 4.62 4.40 2ctfA6 PHE 26 HB2 0.01 0.05 -0.36 -0.04 3.15 2.81 2ctfA6 PHE 26 HB3 0.01 -0.05 -0.05 -0.04 3.06 2.93 2ctfA6 PHE 26 HD2 0.01 0.05 -0.01 -0.04 7.28 7.29 2ctfA6 PHE 26 HE2 0.02 0.02 -0.04 -0.04 7.38 7.33 2ctfA6 PHE 26 HZ 0.06 0.08 -0.17 -0.04 7.32 7.25 2ctfA6 THR 27 H -0.43 0.31 0.14 -0.55 8.28 7.75 2ctfA6 THR 27 HA -0.09 0.09 1.00 -0.75 4.39 4.63 2ctfA6 THR 27 HB -0.18 0.17 0.23 -0.04 4.32 4.50 2ctfA6 THR 27 HG23 -0.07 -0.02 -0.16 -0.04 1.22 0.93 2ctfA6 VAL 28 H -0.08 0.18 0.16 -0.55 8.24 7.95 2ctfA6 VAL 28 HA -0.17 0.36 1.18 -0.75 4.13 4.75 2ctfA6 VAL 28 HB -0.00 -0.04 0.18 -0.04 2.12 2.22 2ctfA6 VAL 28 HG13 0.00 0.00 -0.10 -0.04 0.97 0.84 2ctfA6 VAL 28 HG23 0.02 -0.04 -0.21 -0.04 0.95 0.68 2ctfA6 SER 29 H -0.08 0.42 0.23 -0.55 8.46 8.48 2ctfA6 SER 29 HA -0.03 0.18 0.97 -0.75 4.49 4.86 2ctfA6 SER 29 HB2 -0.05 -0.04 -0.05 -0.04 3.95 3.76 2ctfA6 SER 29 HB3 -0.03 0.09 0.01 -0.04 3.93 3.96 2ctfA6 SER 30 H -0.02 0.18 0.22 -0.55 8.46 8.29 2ctfA6 SER 30 HA -0.04 0.34 1.18 -0.75 4.49 5.21 2ctfA6 SER 30 HB2 -0.01 -0.02 -0.01 -0.04 3.95 3.87 2ctfA6 SER 30 HB3 -0.02 0.02 -0.12 -0.04 3.93 3.77 2ctfA6 VAL 31 H -0.04 0.66 0.32 -0.55 8.24 8.63 2ctfA6 VAL 31 HA -0.01 0.15 0.99 -0.75 4.13 4.50 2ctfA6 VAL 31 HB -0.04 -0.03 0.12 -0.04 2.12 2.13 2ctfA6 VAL 31 HG13 -0.01 0.02 -0.17 -0.04 0.97 0.77 2ctfA6 VAL 31 HG23 -0.03 -0.00 -0.20 -0.04 0.95 0.67 2ctfA6 ALA 32 H 0.00 0.15 0.12 -0.55 8.40 8.13 2ctfA6 ALA 32 HA 0.02 0.08 0.48 -0.75 4.34 4.16 2ctfA6 ALA 32 HB3 0.02 0.01 0.15 -0.04 1.41 1.55 2ctfA6 ALA 33 H 0.04 0.27 0.48 -0.55 8.40 8.63 2ctfA6 ALA 33 HA 0.03 0.14 0.84 -0.75 4.34 4.59 2ctfA6 ALA 33 HB3 0.06 -0.01 -0.07 -0.04 1.41 1.36 2ctfA6 PRO 34 HA 0.05 0.17 0.45 -0.51 4.44 4.60 2ctfA6 PRO 34 HB2 -0.59 -0.26 0.11 -0.04 2.28 1.51 2ctfA6 PRO 34 HB3 0.29 0.11 0.13 -0.04 2.02 2.52 2ctfA6 PRO 34 HG2 -0.53 -0.05 -0.04 -0.04 2.03 1.37 2ctfA6 PRO 34 HG3 -0.02 0.11 0.06 -0.04 2.03 2.14 2ctfA6 PRO 34 HD2 -0.06 0.10 0.19 -0.04 3.68 3.87 2ctfA6 PRO 34 HD3 0.04 0.20 0.15 -0.04 3.65 3.99 2ctfA6 SER 35 H -0.07 0.04 0.24 -0.55 8.46 8.13 2ctfA6 SER 35 HA -0.99 0.25 0.87 -0.75 4.49 3.87 2ctfA6 SER 35 HB2 -0.71 -0.07 0.10 -0.04 3.95 3.24 2ctfA6 SER 35 HB3 -0.20 0.21 0.03 -0.04 3.93 3.94 2ctfA6 TRP 36 H -0.06 0.01 0.18 -0.55 7.97 7.56 2ctfA6 TRP 36 HA -0.09 0.12 0.45 -0.75 4.62 4.35 2ctfA6 TRP 36 HB2 -0.04 0.07 0.11 -0.04 3.23 3.34 2ctfA6 TRP 36 HB3 -0.05 0.03 0.15 -0.04 3.23 3.31 2ctfA6 TRP 36 HD1 -0.05 -0.05 0.13 -0.04 7.22 7.21 2ctfA6 TRP 36 HE1 -0.03 0.07 0.03 -0.04 10.20 10.23 2ctfA6 TRP 36 HE3 -0.03 -0.02 -0.26 -0.04 7.59 7.23 2ctfA6 TRP 36 HZ2 -0.05 0.05 -0.03 -0.04 7.44 7.37 2ctfA6 TRP 36 HZ3 -0.10 0.01 -0.08 -0.04 7.13 6.92 2ctfA6 TRP 36 HH2 -0.12 0.12 -0.14 -0.04 7.19 7.01 2ctfA6 LEU 37 H -0.86 0.05 -0.68 -0.55 8.37 6.34 2ctfA6 LEU 37 HA -0.19 0.25 0.80 -0.75 4.35 4.46 2ctfA6 LEU 37 HB2 -0.54 -0.02 0.10 -0.04 1.64 1.14 2ctfA6 LEU 37 HB3 -1.62 0.10 -0.08 -0.04 1.64 0.00 2ctfA6 LEU 37 HG -1.57 -0.16 -0.18 -0.04 1.64 -0.31 2ctfA6 LEU 37 HD13 -0.32 0.03 -0.27 -0.04 0.93 0.33 2ctfA6 LEU 37 HD23 -0.98 0.03 -0.04 -0.04 0.89 -0.14 2ctfA6 HIS 38 H -0.17 0.50 -0.38 -0.55 8.41 7.82 2ctfA6 HIS 38 HA -0.39 0.12 0.38 -0.75 4.63 3.98 2ctfA6 HIS 38 HB2 -0.11 0.10 0.17 -0.04 3.26 3.38 2ctfA6 HIS 38 HB3 -0.21 0.01 -0.03 -0.04 3.20 2.92 2ctfA6 HIS 38 HD2 -0.05 -0.02 -0.01 -0.04 6.97 6.85 2ctfA6 HIS 38 HE1 0.16 0.14 -0.08 -0.04 7.75 7.93 2ctfA6 ARG 39 H 0.03 0.22 -0.06 -0.55 8.46 8.10 2ctfA6 ARG 39 HA -0.06 0.10 0.37 -0.75 4.34 3.99 2ctfA6 ARG 39 HB2 -0.01 0.03 0.10 -0.04 1.90 1.98 2ctfA6 ARG 39 HB3 0.03 0.01 0.05 -0.04 1.80 1.85 2ctfA6 ARG 39 HG2 -0.03 0.01 -0.26 -0.04 1.67 1.35 2ctfA6 ARG 39 HG3 -0.06 0.04 0.10 -0.04 1.67 1.71 2ctfA6 ARG 39 HD2 -0.02 0.02 0.03 -0.04 3.22 3.20 2ctfA6 ARG 39 HD3 0.01 0.00 -0.00 -0.04 3.22 3.18 2ctfA6 PHE 40 H 0.06 0.02 -1.19 -0.55 8.34 6.67 2ctfA6 PHE 40 HA -0.05 0.14 0.71 -0.75 4.62 4.67 2ctfA6 PHE 40 HB2 -0.07 -0.06 -0.03 -0.04 3.15 2.94 2ctfA6 PHE 40 HB3 -0.15 0.12 -0.01 -0.04 3.06 2.98 2ctfA6 PHE 40 HD2 -0.00 0.00 -0.06 -0.04 7.28 7.17 2ctfA6 PHE 40 HE2 0.02 0.00 -0.02 -0.04 7.38 7.35 2ctfA6 PHE 40 HZ 0.02 0.01 -0.02 -0.04 7.32 7.30 2ctfA6 ILE 41 H -0.02 0.55 0.11 -0.55 8.25 8.34 2ctfA6 ILE 41 HA 0.06 0.07 0.46 -0.75 4.18 4.02 2ctfA6 ILE 41 HB -0.09 0.10 0.08 -0.04 1.89 1.94 2ctfA6 ILE 41 HG12 0.20 -0.04 -0.01 -0.04 1.49 1.59 2ctfA6 ILE 41 HG13 0.05 -0.00 0.02 -0.04 1.21 1.24 2ctfA6 ILE 41 HG23 -0.45 0.04 -0.09 -0.04 0.93 0.39 2ctfA6 ILE 41 HD13 0.18 0.00 -0.08 -0.04 0.88 0.94 2ctfA6 ILE 42 H -0.10 0.33 -0.29 -0.55 8.25 7.64 2ctfA6 ILE 42 HA -0.02 0.04 0.67 -0.75 4.18 4.12 2ctfA6 ILE 42 HB -0.11 0.09 0.07 -0.04 1.89 1.90 2ctfA6 ILE 42 HG12 -0.24 -0.03 -0.07 -0.04 1.49 1.11 2ctfA6 ILE 42 HG13 -0.42 0.21 -0.00 -0.04 1.21 0.96 2ctfA6 ILE 42 HG23 -0.04 -0.04 -0.09 -0.04 0.93 0.71 2ctfA6 ILE 42 HD13 -0.24 -0.01 -0.08 -0.04 0.88 0.50 2ctfA6 GLY 43 H -0.08 0.28 -0.16 -0.55 8.43 7.93 2ctfA6 GLY 43 HA2 -0.11 0.18 0.30 -0.51 4.01 3.86 2ctfA6 GLY 43 HA3 -0.05 -0.12 0.94 -0.51 4.01 4.27 2ctfA6 LYS 44 H -0.07 0.08 0.17 -0.55 8.42 8.05 2ctfA6 LYS 44 HA -0.07 0.23 0.70 -0.75 4.32 4.43 2ctfA6 LYS 44 HB2 -0.05 -0.07 0.16 -0.04 1.87 1.87 2ctfA6 LYS 44 HB3 -0.05 0.07 0.01 -0.04 1.79 1.78 2ctfA6 LYS 44 HG2 -0.09 0.06 0.01 -0.04 1.46 1.40 2ctfA6 LYS 44 HG3 -0.10 -0.02 0.04 -0.04 1.46 1.34 2ctfA6 LYS 44 HD2 -0.05 0.01 0.01 -0.04 1.69 1.63 2ctfA6 LYS 44 HD3 -0.06 0.03 0.01 -0.04 1.68 1.61 2ctfA6 LYS 44 HE2 -0.07 -0.00 0.01 -0.04 2.99 2.90 2ctfA6 LYS 44 HE3 -0.04 -0.01 0.01 -0.04 2.99 2.90 2ctfA6 LYS 45 H -0.03 0.01 0.02 -0.55 8.42 7.86 2ctfA6 LYS 45 HA -0.02 0.28 0.82 -0.75 4.32 4.65 2ctfA6 LYS 45 HB2 -0.02 -0.03 0.02 -0.04 1.87 1.81 2ctfA6 LYS 45 HB3 -0.01 0.06 0.16 -0.04 1.79 1.96 2ctfA6 LYS 45 HG2 -0.01 0.03 -0.02 -0.04 1.46 1.41 2ctfA6 LYS 45 HG3 -0.02 0.13 -0.13 -0.04 1.46 1.40 2ctfA6 LYS 45 HD2 -0.03 -0.26 -0.22 -0.04 1.69 1.14 2ctfA6 LYS 45 HD3 -0.02 0.03 -0.06 -0.04 1.68 1.59 2ctfA6 LYS 45 HE2 -0.03 -0.01 -0.06 -0.04 2.99 2.86 2ctfA6 LYS 45 HE3 -0.02 0.03 -0.06 -0.04 2.99 2.90 2ctfA6 GLY 46 H -0.03 0.07 -0.43 -0.55 8.43 7.49 2ctfA6 GLY 46 HA2 -0.01 0.10 0.30 -0.51 4.01 3.89 2ctfA6 GLY 46 HA3 -0.00 0.16 0.45 -0.51 4.01 4.11 2ctfA6 GLN 47 H -0.01 0.17 0.23 -0.55 8.47 8.32 2ctfA6 GLN 47 HA 0.00 0.29 0.88 -0.75 4.36 4.77 2ctfA6 GLN 47 HB2 -0.00 0.08 0.01 -0.04 2.15 2.20 2ctfA6 GLN 47 HB3 -0.01 -0.00 -0.04 -0.04 2.02 1.92 2ctfA6 GLN 47 HG2 -0.02 -0.16 0.20 -0.04 2.40 2.38 2ctfA6 GLN 47 HG3 -0.00 0.11 0.01 -0.04 2.39 2.47 2ctfA6 GLN 47 HE21 0.01 0.04 -0.05 -0.04 6.97 6.92 2ctfA6 GLN 47 HE22 -0.01 0.03 -0.01 -0.04 7.69 7.67 2ctfA6 ASN 48 H 0.01 0.17 0.17 -0.55 8.53 8.33 2ctfA6 ASN 48 HA 0.03 0.11 0.48 -0.75 4.76 4.62 2ctfA6 ASN 48 HB2 0.03 0.10 0.06 -0.04 2.88 3.03 2ctfA6 ASN 48 HB3 0.05 0.07 0.03 -0.04 2.79 2.91 2ctfA6 ASN 48 HD21 0.03 0.02 -0.28 -0.04 7.03 6.76 2ctfA6 ASN 48 HD22 0.08 -0.00 -0.03 -0.04 7.74 7.75 2ctfA6 LEU 49 H 0.03 0.15 0.01 -0.55 8.37 8.02 2ctfA6 LEU 49 HA 0.06 0.14 0.54 -0.75 4.35 4.33 2ctfA6 LEU 49 HB2 0.05 -0.06 0.13 -0.04 1.64 1.72 2ctfA6 LEU 49 HB3 0.06 0.06 -0.06 -0.04 1.64 1.67 2ctfA6 LEU 49 HG 0.16 0.08 -0.02 -0.04 1.64 1.82 2ctfA6 LEU 49 HD13 0.15 -0.00 -0.02 -0.04 0.93 1.02 2ctfA6 LEU 49 HD23 0.15 0.01 -0.04 -0.04 0.89 0.97 2ctfA6 ALA 50 H 0.02 0.03 -0.28 -0.55 8.40 7.62 2ctfA6 ALA 50 HA 0.02 0.05 0.26 -0.75 4.34 3.91 2ctfA6 ALA 50 HB3 0.01 0.02 0.07 -0.04 1.41 1.46 2ctfA6 LYS 51 H 0.01 0.19 -0.78 -0.55 8.42 7.28 2ctfA6 LYS 51 HA 0.01 0.05 0.41 -0.75 4.32 4.03 2ctfA6 LYS 51 HB2 0.01 0.20 0.16 -0.04 1.87 2.20 2ctfA6 LYS 51 HB3 0.01 -0.04 -0.02 -0.04 1.79 1.69 2ctfA6 LYS 51 HG2 0.01 -0.05 0.03 -0.04 1.46 1.40 2ctfA6 LYS 51 HG3 0.01 0.14 0.10 -0.04 1.46 1.66 2ctfA6 LYS 51 HD2 0.01 -0.01 -0.00 -0.04 1.69 1.65 2ctfA6 LYS 51 HD3 0.01 -0.03 -0.01 -0.04 1.68 1.62 2ctfA6 LYS 51 HE2 0.00 -0.01 -0.00 -0.04 2.99 2.94 2ctfA6 LYS 51 HE3 0.01 -0.03 -0.01 -0.04 2.99 2.92 2ctfA6 ILE 52 H 0.02 0.37 -0.04 -0.55 8.25 8.05 2ctfA6 ILE 52 HA 0.00 -0.01 0.39 -0.75 4.18 3.81 2ctfA6 ILE 52 HB 0.02 0.02 0.20 -0.04 1.89 2.08 2ctfA6 ILE 52 HG12 0.01 -0.07 0.06 -0.04 1.49 1.45 2ctfA6 ILE 52 HG13 0.02 0.15 0.22 -0.04 1.21 1.56 2ctfA6 ILE 52 HG23 -0.01 -0.01 -0.05 -0.04 0.93 0.82 2ctfA6 ILE 52 HD13 0.03 -0.04 -0.02 -0.04 0.88 0.81 2ctfA6 THR 53 H 0.01 0.64 -0.07 -0.55 8.28 8.32 2ctfA6 THR 53 HA -0.01 0.23 0.25 -0.75 4.39 4.11 2ctfA6 THR 53 HB 0.02 -0.01 -0.06 -0.04 4.32 4.23 2ctfA6 THR 53 HG23 0.03 0.01 0.02 -0.04 1.22 1.24 2ctfA6 GLN 54 H 0.01 0.32 -0.58 -0.55 8.47 7.66 2ctfA6 GLN 54 HA 0.00 -0.04 0.37 -0.75 4.36 3.94 2ctfA6 GLN 54 HB2 0.00 0.04 0.17 -0.04 2.15 2.33 2ctfA6 GLN 54 HB3 0.00 0.15 0.29 -0.04 2.02 2.43 2ctfA6 GLN 54 HG2 -0.00 -0.02 -0.19 -0.04 2.40 2.14 2ctfA6 GLN 54 HG3 -0.00 -0.05 0.01 -0.04 2.39 2.30 2ctfA6 GLN 54 HE21 0.00 -0.01 -0.01 -0.04 6.97 6.91 2ctfA6 GLN 54 HE22 0.00 -0.04 -0.01 -0.04 7.69 7.60 2ctfA6 GLN 55 H -0.00 0.51 -0.10 -0.55 8.47 8.34 2ctfA6 GLN 55 HA -0.01 0.03 0.58 -0.75 4.36 4.21 2ctfA6 GLN 55 HB2 -0.00 -0.03 0.09 -0.04 2.15 2.17 2ctfA6 GLN 55 HB3 -0.01 0.07 0.12 -0.04 2.02 2.16 2ctfA6 GLN 55 HG2 -0.01 -0.05 -0.00 -0.04 2.40 2.30 2ctfA6 GLN 55 HG3 -0.01 -0.03 -0.12 -0.04 2.39 2.19 2ctfA6 GLN 55 HE21 -0.01 -0.03 0.07 -0.04 6.97 6.95 2ctfA6 GLN 55 HE22 -0.01 -0.03 0.06 -0.04 7.69 7.68 2ctfA6 MET 56 H -0.01 0.66 -0.15 -0.55 8.47 8.42 2ctfA6 MET 56 HA -0.03 0.11 0.94 -0.75 4.52 4.80 2ctfA6 MET 56 HB2 -0.02 0.11 0.13 -0.04 2.15 2.32 2ctfA6 MET 56 HB3 -0.04 -0.20 0.11 -0.04 2.03 1.87 2ctfA6 MET 56 HG2 -0.03 -0.12 -0.00 -0.04 2.63 2.45 2ctfA6 MET 56 HG3 -0.02 0.11 -0.10 -0.04 2.56 2.51 2ctfA6 MET 56 HE3 -0.02 -0.03 -0.07 -0.04 2.10 1.94 2ctfA6 PRO 57 HA -0.04 0.17 0.49 -0.51 4.44 4.54 2ctfA6 PRO 57 HB2 -0.04 -0.05 -0.02 -0.04 2.28 2.13 2ctfA6 PRO 57 HB3 -0.02 0.10 0.10 -0.04 2.02 2.16 2ctfA6 PRO 57 HG2 -0.03 -0.09 0.05 -0.04 2.03 1.92 2ctfA6 PRO 57 HG3 -0.02 0.06 0.05 -0.04 2.03 2.08 2ctfA6 PRO 57 HD2 -0.02 0.03 0.11 -0.04 3.68 3.76 2ctfA6 PRO 57 HD3 -0.02 0.35 -0.39 -0.04 3.65 3.55 2ctfA6 LYS 58 H -0.05 0.09 -0.18 -0.55 8.42 7.72 2ctfA6 LYS 58 HA -0.10 0.09 0.44 -0.75 4.32 3.98 2ctfA6 LYS 58 HB2 -0.04 -0.05 0.10 -0.04 1.87 1.84 2ctfA6 LYS 58 HB3 -0.01 -0.04 0.07 -0.04 1.79 1.76 2ctfA6 LYS 58 HG2 -0.02 0.04 0.05 -0.04 1.46 1.49 2ctfA6 LYS 58 HG3 -0.02 0.03 0.06 -0.04 1.46 1.49 2ctfA6 LYS 58 HD2 -0.00 0.01 0.05 -0.04 1.69 1.71 2ctfA6 LYS 58 HD3 0.00 -0.07 0.07 -0.04 1.68 1.64 2ctfA6 LYS 58 HE2 0.04 -0.03 0.06 -0.04 2.99 3.02 2ctfA6 LYS 58 HE3 0.04 0.03 0.08 -0.04 2.99 3.09 2ctfA6 VAL 59 H -0.08 0.10 -0.41 -0.55 8.24 7.30 2ctfA6 VAL 59 HA -0.07 0.24 0.65 -0.75 4.13 4.20 2ctfA6 VAL 59 HB -0.05 0.17 0.05 -0.04 2.12 2.26 2ctfA6 VAL 59 HG13 -0.05 -0.03 -0.28 -0.04 0.97 0.57 2ctfA6 VAL 59 HG23 -0.06 -0.04 -0.21 -0.04 0.95 0.61 2ctfA6 HIS 60 H 0.03 0.52 0.38 -0.55 8.41 8.80 2ctfA6 HIS 60 HA 0.00 0.16 0.80 -0.75 4.63 4.83 2ctfA6 HIS 60 HB2 0.06 -0.01 0.23 -0.04 3.26 3.51 2ctfA6 HIS 60 HB3 0.02 -0.04 -0.05 -0.04 3.20 3.09 2ctfA6 HIS 60 HD2 0.10 -0.05 0.00 -0.04 6.97 6.98 2ctfA6 HIS 60 HE1 0.01 -0.02 -0.01 -0.04 7.75 7.68 2ctfA6 ILE 61 H 0.09 0.21 0.15 -0.55 8.25 8.16 2ctfA6 ILE 61 HA -0.09 0.30 0.94 -0.75 4.18 4.58 2ctfA6 ILE 61 HB -0.02 -0.03 0.10 -0.04 1.89 1.89 2ctfA6 ILE 61 HG12 -0.07 0.01 -0.21 -0.04 1.49 1.18 2ctfA6 ILE 61 HG13 -0.02 0.08 -0.24 -0.04 1.21 0.99 2ctfA6 ILE 61 HG23 -0.30 -0.00 -0.18 -0.04 0.93 0.41 2ctfA6 ILE 61 HD13 -0.01 -0.01 -0.08 -0.04 0.88 0.74 2ctfA6 GLU 62 H -0.16 0.57 0.29 -0.55 8.60 8.76 2ctfA6 GLU 62 HA -0.05 0.16 0.97 -0.75 4.29 4.61 2ctfA6 GLU 62 HB2 -0.04 0.05 -0.11 -0.04 2.09 1.95 2ctfA6 GLU 62 HB3 -0.06 -0.08 0.09 -0.04 1.99 1.90 2ctfA6 GLU 62 HG2 -0.01 -0.03 -0.23 -0.04 2.34 2.03 2ctfA6 GLU 62 HG3 -0.02 0.01 0.03 -0.04 2.34 2.33 2ctfA6 PHE 63 H 0.06 0.20 0.13 -0.55 8.34 8.17 2ctfA6 PHE 63 HA -0.06 0.24 0.98 -0.75 4.62 5.03 2ctfA6 PHE 63 HB2 -0.17 -0.01 0.10 -0.04 3.15 3.03 2ctfA6 PHE 63 HB3 -0.42 -0.01 -0.07 -0.04 3.06 2.53 2ctfA6 PHE 63 HD2 -0.08 0.04 -0.09 -0.04 7.28 7.10 2ctfA6 PHE 63 HE2 -0.01 0.03 -0.13 -0.04 7.38 7.22 2ctfA6 PHE 63 HZ -0.02 0.02 -0.12 -0.04 7.32 7.16 2ctfA6 THR 64 H 0.14 0.45 0.18 -0.55 8.28 8.50 2ctfA6 THR 64 HA 0.09 0.16 0.96 -0.75 4.39 4.84 2ctfA6 THR 64 HB 0.07 0.06 0.03 -0.04 4.32 4.43 2ctfA6 THR 64 HG23 0.05 -0.06 -0.10 -0.04 1.22 1.07 2ctfA6 GLU 65 H 0.12 0.16 0.12 -0.55 8.60 8.44 2ctfA6 GLU 65 HA 0.24 0.13 0.44 -0.75 4.29 4.36 2ctfA6 GLU 65 HB2 0.13 0.06 0.13 -0.04 2.09 2.36 2ctfA6 GLU 65 HB3 0.08 -0.14 0.22 -0.04 1.99 2.11 2ctfA6 GLU 65 HG2 0.06 0.02 0.01 -0.04 2.34 2.39 2ctfA6 GLU 65 HG3 0.06 0.06 -0.20 -0.04 2.34 2.21 2ctfA6 GLY 66 H 0.06 0.08 0.07 -0.55 8.43 8.10 2ctfA6 GLY 66 HA2 0.04 0.11 0.34 -0.51 4.01 3.99 2ctfA6 GLY 66 HA3 0.04 0.02 0.33 -0.51 4.01 3.89 2ctfA6 GLU 67 H 0.05 0.02 -0.14 -0.55 8.60 7.98 2ctfA6 GLU 67 HA 0.03 0.05 0.24 -0.75 4.29 3.85 2ctfA6 GLU 67 HB2 0.05 -0.02 -0.10 -0.04 2.09 1.98 2ctfA6 GLU 67 HB3 0.03 0.04 -0.04 -0.04 1.99 1.99 2ctfA6 GLU 67 HG2 0.03 0.05 -0.00 -0.04 2.34 2.37 2ctfA6 GLU 67 HG3 0.03 -0.11 0.02 -0.04 2.34 2.24 2ctfA6 ASP 68 H 0.08 0.03 -1.25 -0.55 8.40 6.71 2ctfA6 ASP 68 HA 0.10 0.04 0.33 -0.75 4.63 4.34 2ctfA6 ASP 68 HB2 0.06 -0.16 0.23 -0.04 2.71 2.80 2ctfA6 ASP 68 HB3 0.05 0.05 0.11 -0.04 2.70 2.88 2ctfA6 LYS 69 H 0.10 0.11 -0.13 -0.55 8.42 7.94 2ctfA6 LYS 69 HA 0.05 0.08 0.75 -0.75 4.32 4.45 2ctfA6 LYS 69 HB2 0.01 -0.07 -0.07 -0.04 1.87 1.70 2ctfA6 LYS 69 HB3 0.03 0.25 -0.34 -0.04 1.79 1.69 2ctfA6 LYS 69 HG2 0.02 -0.11 -0.25 -0.04 1.46 1.08 2ctfA6 LYS 69 HG3 -0.01 -0.05 -0.56 -0.04 1.46 0.81 2ctfA6 LYS 69 HD2 0.00 -0.05 -0.18 -0.04 1.69 1.41 2ctfA6 LYS 69 HD3 0.01 0.10 -0.13 -0.04 1.68 1.62 2ctfA6 LYS 69 HE2 0.02 -0.03 -0.10 -0.04 2.99 2.83 2ctfA6 LYS 69 HE3 0.00 -0.05 -0.15 -0.04 2.99 2.75 2ctfA6 ILE 70 H -0.03 0.52 0.26 -0.55 8.25 8.45 2ctfA6 ILE 70 HA -0.24 0.32 1.07 -0.75 4.18 4.58 2ctfA6 ILE 70 HB -0.13 -0.05 0.20 -0.04 1.89 1.87 2ctfA6 ILE 70 HG12 -0.77 0.01 -0.08 -0.04 1.49 0.61 2ctfA6 ILE 70 HG13 -0.02 0.00 -0.11 -0.04 1.21 1.05 2ctfA6 ILE 70 HG23 -0.40 0.01 -0.12 -0.04 0.93 0.38 2ctfA6 ILE 70 HD13 0.02 -0.00 -0.08 -0.04 0.88 0.78 2ctfA6 THR 71 H -0.14 0.46 0.29 -0.55 8.28 8.33 2ctfA6 THR 71 HA -0.05 0.09 0.77 -0.75 4.39 4.44 2ctfA6 THR 71 HB -0.05 -0.05 0.09 -0.04 4.32 4.28 2ctfA6 THR 71 HG23 -0.01 0.00 -0.16 -0.04 1.22 1.01 2ctfA6 LEU 72 H -0.05 0.63 0.39 -0.55 8.37 8.79 2ctfA6 LEU 72 HA -0.04 0.44 1.09 -0.75 4.35 5.08 2ctfA6 LEU 72 HB2 -0.07 0.16 0.17 -0.04 1.64 1.86 2ctfA6 LEU 72 HB3 -0.07 -0.10 -0.04 -0.04 1.64 1.39 2ctfA6 LEU 72 HG -0.06 -0.06 -0.13 -0.04 1.64 1.34 2ctfA6 LEU 72 HD13 -0.08 0.02 -0.19 -0.04 0.93 0.64 2ctfA6 LEU 72 HD23 -0.09 0.02 -0.29 -0.04 0.89 0.49 2ctfA6 GLU 73 H -0.00 0.34 0.29 -0.55 8.60 8.67 2ctfA6 GLU 73 HA -0.27 0.21 1.07 -0.75 4.29 4.55 2ctfA6 GLU 73 HB2 0.25 -0.01 0.17 -0.04 2.09 2.46 2ctfA6 GLU 73 HB3 0.39 0.01 0.03 -0.04 1.99 2.38 2ctfA6 GLU 73 HG2 0.15 -0.01 -0.08 -0.04 2.34 2.36 2ctfA6 GLU 73 HG3 0.04 -0.03 -0.67 -0.04 2.34 1.64 2ctfA6 GLY 74 H -0.81 0.62 0.32 -0.55 8.43 8.01 2ctfA6 GLY 74 HA2 -0.09 0.10 0.35 -0.51 4.01 3.85 2ctfA6 GLY 74 HA3 -0.13 0.10 0.56 -0.51 4.01 4.04 2ctfA6 PRO 75 HA -0.06 0.16 0.54 -0.51 4.44 4.57 2ctfA6 PRO 75 HB2 -0.03 -0.13 0.10 -0.04 2.28 2.17 2ctfA6 PRO 75 HB3 0.00 0.20 0.16 -0.04 2.02 2.34 2ctfA6 PRO 75 HG2 -0.04 -0.19 0.19 -0.04 2.03 1.95 2ctfA6 PRO 75 HG3 -0.00 0.16 0.13 -0.04 2.03 2.28 2ctfA6 PRO 75 HD2 -0.04 0.13 0.14 -0.04 3.68 3.87 2ctfA6 PRO 75 HD3 0.04 0.25 0.20 -0.04 3.65 4.10 2ctfA6 THR 76 H -0.08 0.27 0.20 -0.55 8.28 8.12 2ctfA6 THR 76 HA -0.09 0.07 0.25 -0.75 4.39 3.87 2ctfA6 THR 76 HB -0.09 0.02 0.07 -0.04 4.32 4.27 2ctfA6 THR 76 HG23 -0.10 0.01 -0.05 -0.04 1.22 1.04 2ctfA6 GLU 77 H -0.06 -0.01 -0.69 -0.55 8.60 7.30 2ctfA6 GLU 77 HA -0.06 0.10 0.38 -0.75 4.29 3.95 2ctfA6 GLU 77 HB2 -0.04 -0.00 0.05 -0.04 2.09 2.05 2ctfA6 GLU 77 HB3 -0.04 -0.04 0.06 -0.04 1.99 1.93 2ctfA6 GLU 77 HG2 -0.03 0.03 -0.18 -0.04 2.34 2.12 2ctfA6 GLU 77 HG3 -0.04 0.01 0.02 -0.04 2.34 2.29 2ctfA6 ASP 78 H -0.05 0.21 -0.00 -0.55 8.40 8.01 2ctfA6 ASP 78 HA -0.04 0.13 0.58 -0.75 4.63 4.55 2ctfA6 ASP 78 HB2 -0.05 0.03 0.11 -0.04 2.71 2.76 2ctfA6 ASP 78 HB3 -0.04 0.01 0.01 -0.04 2.70 2.65 2ctfA6 VAL 79 H -0.07 0.66 -0.14 -0.55 8.24 8.13 2ctfA6 VAL 79 HA -0.07 0.01 0.18 -0.75 4.13 3.50 2ctfA6 VAL 79 HB -0.09 -0.02 -0.21 -0.04 2.12 1.76 2ctfA6 VAL 79 HG13 -0.08 -0.00 -0.22 -0.04 0.97 0.63 2ctfA6 VAL 79 HG23 -0.15 0.04 -0.46 -0.04 0.95 0.34 2ctfA6 SER 80 H -0.06 0.40 -0.59 -0.55 8.46 7.67 2ctfA6 SER 80 HA -0.04 0.01 0.31 -0.75 4.49 4.01 2ctfA6 SER 80 HB2 -0.05 0.17 0.07 -0.04 3.95 4.11 2ctfA6 SER 80 HB3 -0.04 -0.04 -0.02 -0.04 3.93 3.78 2ctfA6 VAL 81 H -0.04 0.30 -0.30 -0.55 8.24 7.66 2ctfA6 VAL 81 HA -0.02 0.05 0.48 -0.75 4.13 3.88 2ctfA6 VAL 81 HB -0.03 0.06 0.23 -0.04 2.12 2.34 2ctfA6 VAL 81 HG13 -0.02 -0.01 -0.11 -0.04 0.97 0.79 2ctfA6 VAL 81 HG23 -0.03 0.01 0.08 -0.04 0.95 0.97 2ctfA6 ALA 82 H -0.03 0.61 0.03 -0.55 8.40 8.46 2ctfA6 ALA 82 HA -0.02 0.04 0.36 -0.75 4.34 3.96 2ctfA6 ALA 82 HB3 -0.04 0.03 -0.03 -0.04 1.41 1.33 2ctfA6 GLN 83 H -0.04 0.62 -0.18 -0.55 8.47 8.32 2ctfA6 GLN 83 HA -0.04 -0.01 0.30 -0.75 4.36 3.86 2ctfA6 GLN 83 HB2 -0.03 -0.07 -0.05 -0.04 2.15 1.95 2ctfA6 GLN 83 HB3 -0.04 0.12 0.04 -0.04 2.02 2.10 2ctfA6 GLN 83 HG2 -0.03 0.12 0.12 -0.04 2.40 2.56 2ctfA6 GLN 83 HG3 -0.02 -0.00 -0.36 -0.04 2.39 1.96 2ctfA6 GLN 83 HE21 -0.02 -0.01 -0.13 -0.04 6.97 6.77 2ctfA6 GLN 83 HE22 -0.01 -0.05 -0.09 -0.04 7.69 7.50 2ctfA6 GLU 84 H -0.02 0.37 -0.53 -0.55 8.60 7.88 2ctfA6 GLU 84 HA -0.01 -0.02 0.45 -0.75 4.29 3.95 2ctfA6 GLU 84 HB2 -0.02 0.21 0.21 -0.04 2.09 2.45 2ctfA6 GLU 84 HB3 -0.01 0.12 0.20 -0.04 1.99 2.25 2ctfA6 GLU 84 HG2 -0.01 -0.06 0.06 -0.04 2.34 2.30 2ctfA6 GLU 84 HG3 -0.01 -0.02 0.01 -0.04 2.34 2.28 2ctfA6 GLN 85 H -0.01 0.60 -0.11 -0.55 8.47 8.40 2ctfA6 GLN 85 HA 0.00 0.00 0.42 -0.75 4.36 4.03 2ctfA6 GLN 85 HB2 -0.00 0.19 0.20 -0.04 2.15 2.50 2ctfA6 GLN 85 HB3 0.00 -0.06 0.03 -0.04 2.02 1.95 2ctfA6 GLN 85 HG2 -0.00 -0.05 0.04 -0.04 2.40 2.35 2ctfA6 GLN 85 HG3 -0.01 0.16 0.02 -0.04 2.39 2.52 2ctfA6 GLN 85 HE21 -0.00 -0.01 -0.03 -0.04 6.97 6.88 2ctfA6 GLN 85 HE22 -0.00 0.01 -0.03 -0.04 7.69 7.62 2ctfA6 ILE 86 H -0.01 0.47 -0.28 -0.55 8.25 7.89 2ctfA6 ILE 86 HA 0.02 0.02 0.46 -0.75 4.18 3.93 2ctfA6 ILE 86 HB -0.01 0.15 0.09 -0.04 1.89 2.07 2ctfA6 ILE 86 HG12 0.01 -0.04 -0.04 -0.04 1.49 1.39 2ctfA6 ILE 86 HG13 -0.01 0.25 0.03 -0.04 1.21 1.43 2ctfA6 ILE 86 HG23 0.02 -0.02 -0.11 -0.04 0.93 0.78 2ctfA6 ILE 86 HD13 -0.07 -0.02 -0.12 -0.04 0.88 0.62 2ctfA6 GLU 87 H -0.00 0.50 -0.13 -0.55 8.60 8.42 2ctfA6 GLU 87 HA 0.00 0.02 0.35 -0.75 4.29 3.91 2ctfA6 GLU 87 HB2 -0.00 0.19 0.18 -0.04 2.09 2.42 2ctfA6 GLU 87 HB3 0.00 -0.05 0.04 -0.04 1.99 1.94 2ctfA6 GLU 87 HG2 -0.00 -0.05 0.05 -0.04 2.34 2.29 2ctfA6 GLU 87 HG3 -0.01 0.27 0.07 -0.04 2.34 2.63 2ctfA6 GLY 88 H 0.00 0.36 -0.53 -0.55 8.43 7.73 2ctfA6 GLY 88 HA2 0.01 0.06 0.50 -0.51 4.01 4.06 2ctfA6 GLY 88 HA3 0.01 0.09 0.30 -0.51 4.01 3.90 2ctfA6 MET 89 H 0.01 0.46 0.06 -0.55 8.47 8.45 2ctfA6 MET 89 HA 0.01 0.02 0.44 -0.75 4.52 4.23 2ctfA6 MET 89 HB2 0.03 -0.04 0.10 -0.04 2.15 2.21 2ctfA6 MET 89 HB3 0.02 0.07 0.18 -0.04 2.03 2.27 2ctfA6 MET 89 HG2 0.03 0.12 0.24 -0.04 2.63 2.97 2ctfA6 MET 89 HG3 0.02 -0.00 -0.27 -0.04 2.56 2.26 2ctfA6 MET 89 HE3 0.04 0.01 -0.04 -0.04 2.10 2.08 2ctfA6 VAL 90 H 0.00 0.66 -0.27 -0.55 8.24 8.09 2ctfA6 VAL 90 HA -0.05 0.01 0.48 -0.75 4.13 3.82 2ctfA6 VAL 90 HB 0.01 0.10 0.09 -0.04 2.12 2.27 2ctfA6 VAL 90 HG13 0.00 0.00 -0.05 -0.04 0.97 0.88 2ctfA6 VAL 90 HG23 0.01 0.02 -0.03 -0.04 0.95 0.91 2ctfA6 LYS 91 H 0.01 0.47 -0.16 -0.55 8.42 8.18 2ctfA6 LYS 91 HA 0.02 0.03 0.50 -0.75 4.32 4.12 2ctfA6 LYS 91 HB2 0.01 0.21 0.23 -0.04 1.87 2.28 2ctfA6 LYS 91 HB3 0.01 0.04 0.11 -0.04 1.79 1.91 2ctfA6 LYS 91 HG2 0.02 -0.03 0.02 -0.04 1.46 1.43 2ctfA6 LYS 91 HG3 0.02 -0.03 0.10 -0.04 1.46 1.51 2ctfA6 LYS 91 HD2 0.01 -0.04 0.02 -0.04 1.69 1.65 2ctfA6 LYS 91 HD3 0.01 0.04 0.04 -0.04 1.68 1.73 2ctfA6 LYS 91 HE2 0.01 -0.03 -0.01 -0.04 2.99 2.92 2ctfA6 LYS 91 HE3 0.01 0.04 -0.01 -0.04 2.99 2.99 2ctfA6 ASP 92 H 0.00 0.44 -0.30 -0.55 8.40 7.99 2ctfA6 ASP 92 HA 0.01 0.07 0.50 -0.75 4.63 4.45 2ctfA6 ASP 92 HB2 0.01 0.13 0.09 -0.04 2.71 2.89 2ctfA6 ASP 92 HB3 -0.00 0.05 0.10 -0.04 2.70 2.80 2ctfA6 LEU 93 H -0.04 0.49 -0.12 -0.55 8.37 8.16 2ctfA6 LEU 93 HA -0.12 0.03 0.40 -0.75 4.35 3.91 2ctfA6 LEU 93 HB2 -0.13 0.14 0.22 -0.04 1.64 1.82 2ctfA6 LEU 93 HB3 -0.22 -0.06 -0.03 -0.04 1.64 1.29 2ctfA6 LEU 93 HG -0.16 0.05 0.06 -0.04 1.64 1.55 2ctfA6 LEU 93 HD13 -0.20 -0.03 -0.08 -0.04 0.93 0.58 2ctfA6 LEU 93 HD23 -0.92 -0.02 -0.01 -0.04 0.89 -0.11 2ctfA6 ILE 94 H 0.05 0.42 -0.19 -0.55 8.25 7.98 2ctfA6 ILE 94 HA 0.25 0.07 0.49 -0.75 4.18 4.23 2ctfA6 ILE 94 HB 0.09 0.07 0.10 -0.04 1.89 2.11 2ctfA6 ILE 94 HG12 0.43 -0.07 0.05 -0.04 1.49 1.86 2ctfA6 ILE 94 HG13 0.20 -0.05 0.08 -0.04 1.21 1.40 2ctfA6 ILE 94 HG23 0.10 -0.00 -0.04 -0.04 0.93 0.94 2ctfA6 ILE 94 HD13 0.10 -0.02 0.02 -0.04 0.88 0.94 2ctfA6 ASN 95 H 0.03 0.27 -0.41 -0.55 8.53 7.88 2ctfA6 ASN 95 HA 0.02 0.03 0.42 -0.75 4.76 4.47 2ctfA6 ASN 95 HB2 0.01 0.05 0.25 -0.04 2.88 3.15 2ctfA6 ASN 95 HB3 0.01 -0.08 0.02 -0.04 2.79 2.69 2ctfA6 ASN 95 HD21 0.01 -0.07 -0.04 -0.04 7.03 6.90 2ctfA6 ASN 95 HD22 0.01 -0.10 -0.01 -0.04 7.74 7.61 2ctfA6 ARG 96 H 0.02 0.39 -0.30 -0.55 8.46 8.01 2ctfA6 ARG 96 HA 0.01 0.09 0.64 -0.75 4.34 4.33 2ctfA6 ARG 96 HB2 0.01 -0.09 0.06 -0.04 1.90 1.84 2ctfA6 ARG 96 HB3 0.01 -0.01 0.05 -0.04 1.80 1.80 2ctfA6 ARG 96 HG2 -0.02 0.16 0.26 -0.04 1.67 2.03 2ctfA6 ARG 96 HG3 -0.02 -0.03 -0.17 -0.04 1.67 1.40 2ctfA6 ARG 96 HD2 -0.01 -0.02 -0.12 -0.04 3.22 3.03 2ctfA6 ARG 96 HD3 -0.11 -0.08 -0.04 -0.04 3.22 2.95 2ctfA6 SER 97 H 0.04 0.35 -0.22 -0.55 8.46 8.09 2ctfA6 SER 97 HA 0.01 -0.02 0.62 -0.75 4.49 4.35 2ctfA6 SER 97 HB2 0.15 -0.07 0.09 -0.04 3.95 4.07 2ctfA6 SER 97 HB3 0.19 0.04 0.26 -0.04 3.93 4.38 2ctfA6 GLY 98 H -0.02 0.22 0.02 -0.55 8.43 8.11 2ctfA6 GLY 98 HA2 -0.07 0.07 0.54 -0.51 4.01 4.04 2ctfA6 GLY 98 HA3 -0.03 0.06 0.24 -0.51 4.01 3.78 2ctfA6 PRO 99 HA -0.02 0.08 0.49 -0.51 4.44 4.48 2ctfA6 PRO 99 HB2 -0.04 0.02 -0.01 -0.04 2.28 2.21 2ctfA6 PRO 99 HB3 -0.03 0.00 0.11 -0.04 2.02 2.06 2ctfA6 PRO 99 HG2 -0.07 0.00 0.10 -0.04 2.03 2.02 2ctfA6 PRO 99 HG3 -0.08 0.03 0.05 -0.04 2.03 1.99 2ctfA6 PRO 99 HD2 -0.10 0.19 0.13 -0.04 3.68 3.86 2ctfA6 PRO 99 HD3 -0.08 0.08 0.04 -0.04 3.65 3.65 2ctfA6 SER 100 H -0.05 0.19 0.01 -0.55 8.46 8.07 2ctfA6 SER 100 HA -0.03 0.18 0.64 -0.75 4.49 4.52 2ctfA6 SER 100 HB2 -0.03 -0.01 0.10 -0.04 3.95 3.97 2ctfA6 SER 100 HB3 -0.03 0.06 -0.16 -0.04 3.93 3.77 2ctfA6 SER 101 H -0.03 0.15 0.13 -0.55 8.46 8.17 2ctfA6 SER 101 HA -0.03 0.16 0.84 -0.75 4.49 4.70 2ctfA6 SER 101 HB2 -0.02 -0.00 0.11 -0.04 3.95 4.00 2ctfA6 SER 101 HB3 -0.02 -0.01 -0.00 -0.04 3.93 3.86 2ctfA6 GLY 102 H -0.03 0.14 0.07 -0.55 8.43 8.06 2ctfA6 GLY 102 HA2 -0.03 0.05 0.15 -0.51 4.01 3.67 2ctfA6 GLY 102 HA3 -0.03 0.20 0.52 -0.51 4.01 4.19