============================================================================= 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 1.045 33.258 -1.563 -99.200 -91.000 PHE 26 1.000 3.879 14.707 9.292 -99.200 -91.000 TRP 36 1.040 -3.348 -12.445 4.779 -99.200 -91.000 TRP6 36 1.020 -2.365 -13.468 2.894 -99.200 -91.000 HIS 38 0.900 1.627 -7.065 8.576 -99.200 -91.000 PHE 40 1.000 5.134 -14.836 1.965 -99.200 -91.000 HIS 60 0.900 8.225 6.379 10.333 -99.200 -91.000 PHE 63 1.000 3.901 -3.435 7.030 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2ctfA3 GLY 1 HA2 0.00 -0.07 0.17 -0.51 4.01 3.60 2ctfA3 GLY 1 HA3 0.00 -0.02 0.12 -0.51 4.01 3.60 2ctfA3 SER 2 H 0.00 0.00 0.12 -0.55 8.46 8.04 2ctfA3 SER 2 HA 0.00 0.25 0.95 -0.75 4.49 4.94 2ctfA3 SER 2 HB2 0.00 0.00 -0.02 -0.04 3.95 3.89 2ctfA3 SER 2 HB3 0.00 0.05 -0.01 -0.04 3.93 3.94 2ctfA3 SER 3 H 0.00 0.02 0.19 -0.55 8.46 8.12 2ctfA3 SER 3 HA 0.00 0.22 0.96 -0.75 4.49 4.92 2ctfA3 SER 3 HB2 0.00 0.08 0.05 -0.04 3.95 4.04 2ctfA3 SER 3 HB3 0.00 0.01 -0.03 -0.04 3.93 3.87 2ctfA3 GLY 4 H 0.00 0.15 0.13 -0.55 8.43 8.16 2ctfA3 GLY 4 HA2 0.00 0.12 0.74 -0.51 4.01 4.37 2ctfA3 GLY 4 HA3 0.00 0.06 0.29 -0.51 4.01 3.85 2ctfA3 SER 5 H 0.00 0.10 0.15 -0.55 8.46 8.17 2ctfA3 SER 5 HA 0.00 0.07 0.51 -0.75 4.49 4.32 2ctfA3 SER 5 HB2 0.00 0.00 0.11 -0.04 3.95 4.02 2ctfA3 SER 5 HB3 -0.00 -0.01 0.06 -0.04 3.93 3.94 2ctfA3 SER 6 H 0.00 0.16 0.22 -0.55 8.46 8.29 2ctfA3 SER 6 HA -0.00 0.19 0.93 -0.75 4.49 4.86 2ctfA3 SER 6 HB2 0.00 0.06 -0.06 -0.04 3.95 3.91 2ctfA3 SER 6 HB3 0.00 -0.02 0.00 -0.04 3.93 3.87 2ctfA3 GLY 7 H -0.00 0.26 0.17 -0.55 8.43 8.31 2ctfA3 GLY 7 HA2 -0.00 0.11 0.69 -0.51 4.01 4.30 2ctfA3 GLY 7 HA3 -0.00 0.06 0.24 -0.51 4.01 3.80 2ctfA3 GLU 8 H -0.00 0.12 0.15 -0.55 8.60 8.32 2ctfA3 GLU 8 HA -0.00 0.14 0.72 -0.75 4.29 4.39 2ctfA3 GLU 8 HB2 -0.00 -0.01 0.13 -0.04 2.09 2.16 2ctfA3 GLU 8 HB3 -0.00 0.07 0.09 -0.04 1.99 2.10 2ctfA3 GLU 8 HG2 -0.00 0.02 -0.01 -0.04 2.34 2.31 2ctfA3 GLU 8 HG3 -0.00 -0.07 0.01 -0.04 2.34 2.24 2ctfA3 PRO 9 HA -0.00 0.09 0.39 -0.51 4.44 4.41 2ctfA3 PRO 9 HB2 -0.00 -0.01 0.05 -0.04 2.28 2.27 2ctfA3 PRO 9 HB3 -0.00 0.04 0.12 -0.04 2.02 2.14 2ctfA3 PRO 9 HG2 -0.00 0.01 -0.01 -0.04 2.03 1.99 2ctfA3 PRO 9 HG3 -0.00 0.05 0.07 -0.04 2.03 2.10 2ctfA3 PRO 9 HD2 -0.00 0.06 0.22 -0.04 3.68 3.92 2ctfA3 PRO 9 HD3 -0.00 0.20 0.24 -0.04 3.65 4.05 2ctfA3 GLU 10 H -0.00 0.21 0.17 -0.55 8.60 8.44 2ctfA3 GLU 10 HA -0.00 0.09 0.50 -0.75 4.29 4.12 2ctfA3 GLU 10 HB2 -0.00 0.18 -0.35 -0.04 2.09 1.87 2ctfA3 GLU 10 HB3 -0.00 -0.05 -0.10 -0.04 1.99 1.80 2ctfA3 GLU 10 HG2 -0.00 0.00 -0.08 -0.04 2.34 2.22 2ctfA3 GLU 10 HG3 -0.00 -0.08 -0.06 -0.04 2.34 2.16 2ctfA3 LYS 11 H -0.00 0.23 0.06 -0.55 8.42 8.16 2ctfA3 LYS 11 HA -0.00 0.13 0.94 -0.75 4.32 4.63 2ctfA3 LYS 11 HB2 -0.00 0.05 0.19 -0.04 1.87 2.06 2ctfA3 LYS 11 HB3 -0.00 -0.02 0.09 -0.04 1.79 1.81 2ctfA3 LYS 11 HG2 -0.00 -0.03 -0.16 -0.04 1.46 1.22 2ctfA3 LYS 11 HG3 -0.00 0.05 0.00 -0.04 1.46 1.47 2ctfA3 LYS 11 HD2 -0.00 0.00 0.03 -0.04 1.69 1.68 2ctfA3 LYS 11 HD3 -0.00 0.01 0.05 -0.04 1.68 1.69 2ctfA3 LYS 11 HE2 -0.00 0.01 -0.05 -0.04 2.99 2.91 2ctfA3 LYS 11 HE3 -0.00 0.02 -0.02 -0.04 2.99 2.95 2ctfA3 LEU 12 H -0.00 0.25 0.06 -0.55 8.37 8.13 2ctfA3 LEU 12 HA -0.00 0.10 0.37 -0.75 4.35 4.06 2ctfA3 LEU 12 HB2 -0.00 0.05 0.04 -0.04 1.64 1.68 2ctfA3 LEU 12 HB3 -0.00 0.02 0.06 -0.04 1.64 1.67 2ctfA3 LEU 12 HG -0.00 -0.02 -0.26 -0.04 1.64 1.32 2ctfA3 LEU 12 HD13 -0.00 0.01 -0.08 -0.04 0.93 0.82 2ctfA3 LEU 12 HD23 -0.00 -0.01 0.06 -0.04 0.89 0.89 2ctfA3 GLY 13 H -0.00 -0.11 -0.29 -0.55 8.43 7.47 2ctfA3 GLY 13 HA2 -0.00 0.04 0.23 -0.51 4.01 3.76 2ctfA3 GLY 13 HA3 -0.00 0.25 0.94 -0.51 4.01 4.69 2ctfA3 GLN 14 H -0.00 0.01 0.13 -0.55 8.47 8.06 2ctfA3 GLN 14 HA -0.00 0.25 0.88 -0.75 4.36 4.73 2ctfA3 GLN 14 HB2 -0.00 -0.06 0.05 -0.04 2.15 2.10 2ctfA3 GLN 14 HB3 -0.01 0.07 0.03 -0.04 2.02 2.07 2ctfA3 GLN 14 HG2 -0.00 0.07 -0.02 -0.04 2.40 2.41 2ctfA3 GLN 14 HG3 -0.00 -0.08 -0.23 -0.04 2.39 2.03 2ctfA3 GLN 14 HE21 -0.01 0.03 -0.04 -0.04 6.97 6.91 2ctfA3 GLN 14 HE22 -0.01 0.01 -0.01 -0.04 7.69 7.64 2ctfA3 ALA 15 H -0.00 0.20 0.15 -0.55 8.40 8.19 2ctfA3 ALA 15 HA -0.00 0.16 0.95 -0.75 4.34 4.69 2ctfA3 ALA 15 HB3 -0.00 0.03 0.00 -0.04 1.41 1.40 2ctfA3 LEU 16 H -0.00 0.11 0.13 -0.55 8.37 8.06 2ctfA3 LEU 16 HA -0.01 -0.00 0.38 -0.75 4.35 3.97 2ctfA3 LEU 16 HB2 -0.00 0.08 0.08 -0.04 1.64 1.75 2ctfA3 LEU 16 HB3 -0.00 -0.00 0.14 -0.04 1.64 1.73 2ctfA3 LEU 16 HG 0.00 -0.08 0.07 -0.04 1.64 1.59 2ctfA3 LEU 16 HD13 0.00 0.02 -0.23 -0.04 0.93 0.68 2ctfA3 LEU 16 HD23 0.00 0.01 0.02 -0.04 0.89 0.87 2ctfA3 THR 17 H -0.01 0.09 0.23 -0.55 8.28 8.04 2ctfA3 THR 17 HA -0.00 0.23 0.92 -0.75 4.39 4.78 2ctfA3 THR 17 HB -0.02 -0.13 0.13 -0.04 4.32 4.26 2ctfA3 THR 17 HG23 -0.02 0.05 -0.00 -0.04 1.22 1.21 2ctfA3 GLU 18 H 0.00 0.16 0.12 -0.55 8.60 8.34 2ctfA3 GLU 18 HA 0.01 0.24 0.89 -0.75 4.29 4.68 2ctfA3 GLU 18 HB2 0.03 0.04 0.17 -0.04 2.09 2.29 2ctfA3 GLU 18 HB3 0.02 0.01 -0.01 -0.04 1.99 1.96 2ctfA3 GLU 18 HG2 0.04 -0.00 -0.17 -0.04 2.34 2.17 2ctfA3 GLU 18 HG3 0.04 0.01 0.02 -0.04 2.34 2.37 2ctfA3 VAL 19 H -0.03 -0.01 -0.25 -0.55 8.24 7.40 2ctfA3 VAL 19 HA -0.10 0.05 0.31 -0.75 4.13 3.63 2ctfA3 VAL 19 HB -0.29 -0.02 0.05 -0.04 2.12 1.82 2ctfA3 VAL 19 HG13 -0.10 -0.01 0.04 -0.04 0.97 0.86 2ctfA3 VAL 19 HG23 -0.07 0.00 -0.18 -0.04 0.95 0.66 2ctfA3 TYR 20 H -0.72 0.14 0.09 -0.55 8.29 7.26 2ctfA3 TYR 20 HA 0.00 0.23 0.97 -0.75 4.56 5.00 2ctfA3 TYR 20 HB2 0.00 -0.06 0.11 -0.04 3.06 3.08 2ctfA3 TYR 20 HB3 0.00 0.11 0.05 -0.04 2.98 3.10 2ctfA3 TYR 20 HD2 0.00 0.02 0.09 -0.04 7.15 7.22 2ctfA3 TYR 20 HE2 0.00 0.02 0.04 -0.04 6.85 6.87 2ctfA3 ALA 21 H 0.04 0.29 -0.08 -0.55 8.40 8.10 2ctfA3 ALA 21 HA 0.03 0.19 0.89 -0.75 4.34 4.70 2ctfA3 ALA 21 HB3 -0.02 0.02 0.04 -0.04 1.41 1.42 2ctfA3 LYS 22 H 0.09 0.12 -0.27 -0.55 8.42 7.80 2ctfA3 LYS 22 HA 0.04 0.08 0.35 -0.75 4.32 4.04 2ctfA3 LYS 22 HB2 0.06 -0.03 0.07 -0.04 1.87 1.92 2ctfA3 LYS 22 HB3 0.03 0.03 -0.05 -0.04 1.79 1.76 2ctfA3 LYS 22 HG2 0.05 -0.05 0.02 -0.04 1.46 1.45 2ctfA3 LYS 22 HG3 0.04 0.02 0.02 -0.04 1.46 1.50 2ctfA3 LYS 22 HD2 0.02 0.01 0.01 -0.04 1.69 1.68 2ctfA3 LYS 22 HD3 0.03 0.02 0.03 -0.04 1.68 1.72 2ctfA3 LYS 22 HE2 0.03 0.00 0.01 -0.04 2.99 2.99 2ctfA3 LYS 22 HE3 0.02 0.01 0.01 -0.04 2.99 2.98 2ctfA3 ALA 23 H 0.05 0.00 -0.19 -0.55 8.40 7.72 2ctfA3 ALA 23 HA 0.03 -0.01 0.32 -0.75 4.34 3.93 2ctfA3 ALA 23 HB3 0.04 0.00 -0.01 -0.04 1.41 1.40 2ctfA3 ASN 24 H 0.03 0.11 0.13 -0.55 8.53 8.25 2ctfA3 ASN 24 HA 0.04 0.18 0.84 -0.75 4.76 5.07 2ctfA3 ASN 24 HB2 0.04 0.09 0.12 -0.04 2.88 3.09 2ctfA3 ASN 24 HB3 0.06 -0.03 0.21 -0.04 2.79 2.98 2ctfA3 ASN 24 HD21 0.03 0.16 0.02 -0.04 7.03 7.20 2ctfA3 ASN 24 HD22 0.03 -0.12 0.03 -0.04 7.74 7.64 2ctfA3 SER 25 H 0.04 0.28 0.00 -0.55 8.46 8.24 2ctfA3 SER 25 HA 0.07 0.03 0.42 -0.75 4.49 4.26 2ctfA3 SER 25 HB2 0.04 0.07 -0.01 -0.04 3.95 4.01 2ctfA3 SER 25 HB3 0.03 0.01 0.05 -0.04 3.93 3.98 2ctfA3 PHE 26 H 0.20 0.15 0.24 -0.55 8.34 8.38 2ctfA3 PHE 26 HA -0.00 -0.02 0.30 -0.75 4.62 4.14 2ctfA3 PHE 26 HB2 -0.00 0.03 0.18 -0.04 3.15 3.31 2ctfA3 PHE 26 HB3 -0.00 -0.01 0.11 -0.04 3.06 3.11 2ctfA3 PHE 26 HD2 -0.00 -0.02 -0.05 -0.04 7.28 7.17 2ctfA3 PHE 26 HE2 -0.01 0.03 -0.05 -0.04 7.38 7.32 2ctfA3 PHE 26 HZ -0.01 0.05 -0.08 -0.04 7.32 7.24 2ctfA3 THR 27 H -0.27 0.32 0.29 -0.55 8.28 8.06 2ctfA3 THR 27 HA -0.11 0.14 0.96 -0.75 4.39 4.63 2ctfA3 THR 27 HB -0.12 0.02 0.24 -0.04 4.32 4.42 2ctfA3 THR 27 HG23 -0.08 -0.01 -0.19 -0.04 1.22 0.89 2ctfA3 VAL 28 H -0.13 0.21 0.13 -0.55 8.24 7.91 2ctfA3 VAL 28 HA -0.21 0.31 1.13 -0.75 4.13 4.61 2ctfA3 VAL 28 HB -0.07 -0.04 0.17 -0.04 2.12 2.14 2ctfA3 VAL 28 HG13 -0.05 0.03 -0.07 -0.04 0.97 0.84 2ctfA3 VAL 28 HG23 -0.24 -0.01 -0.15 -0.04 0.95 0.51 2ctfA3 SER 29 H -0.10 0.32 0.17 -0.55 8.46 8.30 2ctfA3 SER 29 HA -0.05 0.18 0.97 -0.75 4.49 4.84 2ctfA3 SER 29 HB2 -0.06 -0.02 -0.06 -0.04 3.95 3.77 2ctfA3 SER 29 HB3 -0.04 0.07 0.05 -0.04 3.93 3.96 2ctfA3 SER 30 H -0.04 0.17 0.20 -0.55 8.46 8.25 2ctfA3 SER 30 HA -0.06 0.33 1.16 -0.75 4.49 5.16 2ctfA3 SER 30 HB2 -0.03 0.01 -0.08 -0.04 3.95 3.80 2ctfA3 SER 30 HB3 -0.03 -0.04 -0.09 -0.04 3.93 3.73 2ctfA3 VAL 31 H -0.06 0.72 0.35 -0.55 8.24 8.69 2ctfA3 VAL 31 HA -0.02 0.15 0.99 -0.75 4.13 4.50 2ctfA3 VAL 31 HB -0.06 -0.02 0.11 -0.04 2.12 2.10 2ctfA3 VAL 31 HG13 -0.02 0.02 -0.14 -0.04 0.97 0.80 2ctfA3 VAL 31 HG23 -0.05 -0.00 -0.22 -0.04 0.95 0.64 2ctfA3 ALA 32 H -0.00 0.16 0.13 -0.55 8.40 8.14 2ctfA3 ALA 32 HA 0.02 0.08 0.54 -0.75 4.34 4.22 2ctfA3 ALA 32 HB3 0.02 0.01 0.13 -0.04 1.41 1.53 2ctfA3 ALA 33 H 0.04 0.30 0.40 -0.55 8.40 8.59 2ctfA3 ALA 33 HA 0.04 0.14 0.78 -0.75 4.34 4.54 2ctfA3 ALA 33 HB3 0.07 0.01 -0.10 -0.04 1.41 1.35 2ctfA3 PRO 34 HA 0.05 0.15 0.44 -0.51 4.44 4.58 2ctfA3 PRO 34 HB2 -0.49 -0.23 0.06 -0.04 2.28 1.59 2ctfA3 PRO 34 HB3 0.31 0.10 0.12 -0.04 2.02 2.51 2ctfA3 PRO 34 HG2 -0.42 -0.03 -0.04 -0.04 2.03 1.49 2ctfA3 PRO 34 HG3 0.05 0.10 0.04 -0.04 2.03 2.18 2ctfA3 PRO 34 HD2 -0.02 0.11 0.17 -0.04 3.68 3.90 2ctfA3 PRO 34 HD3 0.06 0.19 0.12 -0.04 3.65 3.98 2ctfA3 SER 35 H -0.07 0.07 0.22 -0.55 8.46 8.14 2ctfA3 SER 35 HA -1.80 0.27 0.89 -0.75 4.49 3.09 2ctfA3 SER 35 HB2 -0.28 0.10 0.04 -0.04 3.95 3.76 2ctfA3 SER 35 HB3 -0.14 0.00 0.13 -0.04 3.93 3.88 2ctfA3 TRP 36 H 0.02 0.02 0.16 -0.55 7.97 7.63 2ctfA3 TRP 36 HA -0.08 0.13 0.45 -0.75 4.62 4.36 2ctfA3 TRP 36 HB2 -0.01 0.06 0.11 -0.04 3.23 3.35 2ctfA3 TRP 36 HB3 -0.04 0.03 0.15 -0.04 3.23 3.33 2ctfA3 TRP 36 HD1 -0.03 -0.05 0.11 -0.04 7.22 7.21 2ctfA3 TRP 36 HE1 0.00 0.06 0.02 -0.04 10.20 10.24 2ctfA3 TRP 36 HE3 0.07 -0.02 -0.25 -0.04 7.59 7.35 2ctfA3 TRP 36 HZ2 0.02 0.04 -0.03 -0.04 7.44 7.43 2ctfA3 TRP 36 HZ3 0.08 0.02 -0.08 -0.04 7.13 7.11 2ctfA3 TRP 36 HH2 0.01 0.11 -0.08 -0.04 7.19 7.20 2ctfA3 LEU 37 H -0.94 0.07 -0.64 -0.55 8.37 6.31 2ctfA3 LEU 37 HA -0.18 0.22 0.83 -0.75 4.35 4.46 2ctfA3 LEU 37 HB2 -0.42 -0.01 0.12 -0.04 1.64 1.30 2ctfA3 LEU 37 HB3 -1.87 0.08 -0.07 -0.04 1.64 -0.27 2ctfA3 LEU 37 HG -1.40 -0.16 -0.19 -0.04 1.64 -0.15 2ctfA3 LEU 37 HD13 -0.24 0.03 -0.19 -0.04 0.93 0.48 2ctfA3 LEU 37 HD23 -0.79 0.03 -0.05 -0.04 0.89 0.04 2ctfA3 HIS 38 H -0.20 0.51 -0.41 -0.55 8.41 7.77 2ctfA3 HIS 38 HA -0.37 0.12 0.46 -0.75 4.63 4.08 2ctfA3 HIS 38 HB2 -0.20 0.19 0.15 -0.04 3.26 3.36 2ctfA3 HIS 38 HB3 -0.36 -0.02 -0.01 -0.04 3.20 2.77 2ctfA3 HIS 38 HD2 -0.19 -0.03 -0.10 -0.04 6.97 6.60 2ctfA3 HIS 38 HE1 0.13 0.30 0.08 -0.04 7.75 8.21 2ctfA3 ARG 39 H -0.20 0.17 -0.22 -0.55 8.46 7.65 2ctfA3 ARG 39 HA -0.22 0.12 0.42 -0.75 4.34 3.90 2ctfA3 ARG 39 HB2 -0.72 0.04 -0.02 -0.04 1.90 1.16 2ctfA3 ARG 39 HB3 -0.36 0.02 0.04 -0.04 1.80 1.46 2ctfA3 ARG 39 HG2 -0.17 -0.08 0.03 -0.04 1.67 1.41 2ctfA3 ARG 39 HG3 -0.21 0.07 0.03 -0.04 1.67 1.52 2ctfA3 ARG 39 HD2 -0.15 0.00 0.00 -0.04 3.22 3.03 2ctfA3 ARG 39 HD3 -0.13 -0.01 -0.04 -0.04 3.22 3.00 2ctfA3 PHE 40 H -0.21 0.09 -0.43 -0.55 8.34 7.24 2ctfA3 PHE 40 HA -0.05 0.12 0.65 -0.75 4.62 4.59 2ctfA3 PHE 40 HB2 -0.12 0.08 0.04 -0.04 3.15 3.11 2ctfA3 PHE 40 HB3 -0.05 0.06 -0.01 -0.04 3.06 3.01 2ctfA3 PHE 40 HD2 -0.05 -0.01 -0.00 -0.04 7.28 7.17 2ctfA3 PHE 40 HE2 0.06 0.02 -0.02 -0.04 7.38 7.40 2ctfA3 PHE 40 HZ 0.05 0.01 -0.02 -0.04 7.32 7.31 2ctfA3 ILE 41 H -0.03 0.36 -0.08 -0.55 8.25 7.95 2ctfA3 ILE 41 HA 0.02 0.08 0.34 -0.75 4.18 3.87 2ctfA3 ILE 41 HB -0.03 0.14 0.08 -0.04 1.89 2.05 2ctfA3 ILE 41 HG12 0.21 -0.02 -0.09 -0.04 1.49 1.55 2ctfA3 ILE 41 HG13 0.06 0.00 -0.03 -0.04 1.21 1.21 2ctfA3 ILE 41 HG23 -0.31 0.01 -0.09 -0.04 0.93 0.50 2ctfA3 ILE 41 HD13 0.20 -0.00 -0.11 -0.04 0.88 0.93 2ctfA3 ILE 42 H -0.17 0.28 -0.39 -0.55 8.25 7.42 2ctfA3 ILE 42 HA -0.07 0.06 0.55 -0.75 4.18 3.96 2ctfA3 ILE 42 HB -0.19 0.05 0.12 -0.04 1.89 1.83 2ctfA3 ILE 42 HG12 -0.48 -0.05 -0.04 -0.04 1.49 0.88 2ctfA3 ILE 42 HG13 -0.67 0.06 0.05 -0.04 1.21 0.61 2ctfA3 ILE 42 HG23 -0.10 -0.05 -0.07 -0.04 0.93 0.67 2ctfA3 ILE 42 HD13 -0.44 -0.04 -0.03 -0.04 0.88 0.33 2ctfA3 GLY 43 H -0.08 0.23 -0.21 -0.55 8.43 7.82 2ctfA3 GLY 43 HA2 -0.01 0.12 0.37 -0.51 4.01 3.98 2ctfA3 GLY 43 HA3 -0.01 0.00 0.68 -0.51 4.01 4.17 2ctfA3 LYS 44 H -0.00 0.14 0.17 -0.55 8.42 8.17 2ctfA3 LYS 44 HA -0.03 0.06 0.45 -0.75 4.32 4.05 2ctfA3 LYS 44 HB2 -0.00 0.03 0.16 -0.04 1.87 2.01 2ctfA3 LYS 44 HB3 -0.00 0.02 0.04 -0.04 1.79 1.81 2ctfA3 LYS 44 HG2 -0.01 -0.01 0.01 -0.04 1.46 1.40 2ctfA3 LYS 44 HG3 -0.01 0.02 0.07 -0.04 1.46 1.49 2ctfA3 LYS 44 HD2 0.00 0.01 0.01 -0.04 1.69 1.67 2ctfA3 LYS 44 HD3 -0.00 0.02 -0.05 -0.04 1.68 1.61 2ctfA3 LYS 44 HE2 -0.00 -0.00 0.01 -0.04 2.99 2.95 2ctfA3 LYS 44 HE3 -0.00 0.02 -0.00 -0.04 2.99 2.96 2ctfA3 LYS 45 H -0.03 0.13 0.17 -0.55 8.42 8.14 2ctfA3 LYS 45 HA -0.02 0.03 0.31 -0.75 4.32 3.88 2ctfA3 LYS 45 HB2 -0.01 -0.06 -0.04 -0.04 1.87 1.72 2ctfA3 LYS 45 HB3 -0.01 0.09 -0.07 -0.04 1.79 1.76 2ctfA3 LYS 45 HG2 -0.01 0.06 0.11 -0.04 1.46 1.58 2ctfA3 LYS 45 HG3 -0.01 -0.02 0.06 -0.04 1.46 1.45 2ctfA3 LYS 45 HD2 -0.00 -0.00 0.01 -0.04 1.69 1.65 2ctfA3 LYS 45 HD3 -0.00 -0.03 -0.01 -0.04 1.68 1.60 2ctfA3 LYS 45 HE2 -0.00 -0.02 -0.01 -0.04 2.99 2.92 2ctfA3 LYS 45 HE3 -0.00 0.02 -0.02 -0.04 2.99 2.95 2ctfA3 GLY 46 H -0.03 0.19 -0.77 -0.55 8.43 7.28 2ctfA3 GLY 46 HA2 -0.03 0.10 0.12 -0.51 4.01 3.69 2ctfA3 GLY 46 HA3 -0.02 -0.00 0.29 -0.51 4.01 3.77 2ctfA3 GLN 47 H -0.01 0.14 -0.11 -0.55 8.47 7.94 2ctfA3 GLN 47 HA 0.00 0.20 0.73 -0.75 4.36 4.54 2ctfA3 GLN 47 HB2 0.00 -0.10 0.16 -0.04 2.15 2.17 2ctfA3 GLN 47 HB3 0.00 -0.02 -0.02 -0.04 2.02 1.95 2ctfA3 GLN 47 HG2 -0.00 0.22 -0.21 -0.04 2.40 2.37 2ctfA3 GLN 47 HG3 0.00 -0.08 -0.04 -0.04 2.39 2.23 2ctfA3 GLN 47 HE21 -0.00 0.00 -0.09 -0.04 6.97 6.84 2ctfA3 GLN 47 HE22 0.00 -0.02 -0.03 -0.04 7.69 7.59 2ctfA3 ASN 48 H 0.00 0.16 0.16 -0.55 8.53 8.30 2ctfA3 ASN 48 HA 0.01 0.02 0.37 -0.75 4.76 4.41 2ctfA3 ASN 48 HB2 0.01 0.24 0.01 -0.04 2.88 3.10 2ctfA3 ASN 48 HB3 0.02 0.01 0.02 -0.04 2.79 2.80 2ctfA3 ASN 48 HD21 0.01 0.12 -0.37 -0.04 7.03 6.75 2ctfA3 ASN 48 HD22 0.03 -0.06 0.01 -0.04 7.74 7.68 2ctfA3 LEU 49 H 0.01 0.19 -0.38 -0.55 8.37 7.64 2ctfA3 LEU 49 HA 0.03 0.07 0.45 -0.75 4.35 4.14 2ctfA3 LEU 49 HB2 0.02 -0.01 -0.02 -0.04 1.64 1.59 2ctfA3 LEU 49 HB3 0.03 0.02 -0.08 -0.04 1.64 1.56 2ctfA3 LEU 49 HG 0.07 0.11 0.02 -0.04 1.64 1.80 2ctfA3 LEU 49 HD13 0.09 -0.01 -0.02 -0.04 0.93 0.94 2ctfA3 LEU 49 HD23 0.12 -0.00 -0.06 -0.04 0.89 0.91 2ctfA3 ALA 50 H 0.01 0.19 -0.39 -0.55 8.40 7.66 2ctfA3 ALA 50 HA 0.01 0.01 0.32 -0.75 4.34 3.92 2ctfA3 ALA 50 HB3 0.01 0.08 0.17 -0.04 1.41 1.63 2ctfA3 LYS 51 H 0.01 0.45 -0.34 -0.55 8.42 7.98 2ctfA3 LYS 51 HA 0.01 0.02 0.37 -0.75 4.32 3.97 2ctfA3 LYS 51 HB2 0.01 0.20 0.14 -0.04 1.87 2.17 2ctfA3 LYS 51 HB3 0.01 -0.02 -0.01 -0.04 1.79 1.72 2ctfA3 LYS 51 HG2 0.01 -0.02 0.00 -0.04 1.46 1.40 2ctfA3 LYS 51 HG3 0.01 -0.03 0.02 -0.04 1.46 1.42 2ctfA3 LYS 51 HD2 0.01 -0.05 -0.05 -0.04 1.69 1.56 2ctfA3 LYS 51 HD3 0.01 0.19 0.01 -0.04 1.68 1.84 2ctfA3 LYS 51 HE2 0.01 -0.12 -0.36 -0.04 2.99 2.48 2ctfA3 LYS 51 HE3 0.01 0.06 0.00 -0.04 2.99 3.02 2ctfA3 ILE 52 H 0.01 0.37 -0.04 -0.55 8.25 8.04 2ctfA3 ILE 52 HA 0.00 -0.02 0.38 -0.75 4.18 3.78 2ctfA3 ILE 52 HB 0.00 0.10 0.16 -0.04 1.89 2.11 2ctfA3 ILE 52 HG12 0.00 -0.05 0.04 -0.04 1.49 1.44 2ctfA3 ILE 52 HG13 0.01 0.05 0.14 -0.04 1.21 1.37 2ctfA3 ILE 52 HG23 -0.01 -0.01 -0.07 -0.04 0.93 0.80 2ctfA3 ILE 52 HD13 0.01 -0.01 -0.03 -0.04 0.88 0.81 2ctfA3 THR 53 H 0.01 0.66 -0.16 -0.55 8.28 8.24 2ctfA3 THR 53 HA 0.02 0.17 0.31 -0.75 4.39 4.14 2ctfA3 THR 53 HB 0.03 -0.03 0.06 -0.04 4.32 4.33 2ctfA3 THR 53 HG23 0.01 -0.04 0.01 -0.04 1.22 1.15 2ctfA3 GLN 54 H 0.01 0.32 -0.68 -0.55 8.47 7.57 2ctfA3 GLN 54 HA 0.01 0.03 0.59 -0.75 4.36 4.23 2ctfA3 GLN 54 HB2 0.01 0.11 0.12 -0.04 2.15 2.35 2ctfA3 GLN 54 HB3 0.01 0.08 0.23 -0.04 2.02 2.30 2ctfA3 GLN 54 HG2 0.01 -0.02 -0.12 -0.04 2.40 2.22 2ctfA3 GLN 54 HG3 0.01 -0.05 0.03 -0.04 2.39 2.34 2ctfA3 GLN 54 HE21 0.01 -0.01 -0.01 -0.04 6.97 6.91 2ctfA3 GLN 54 HE22 0.01 -0.04 -0.02 -0.04 7.69 7.59 2ctfA3 GLN 55 H 0.01 0.60 0.12 -0.55 8.47 8.65 2ctfA3 GLN 55 HA 0.01 0.03 0.53 -0.75 4.36 4.18 2ctfA3 GLN 55 HB2 0.00 -0.08 0.08 -0.04 2.15 2.12 2ctfA3 GLN 55 HB3 0.00 -0.03 0.09 -0.04 2.02 2.04 2ctfA3 GLN 55 HG2 0.00 0.13 0.16 -0.04 2.40 2.65 2ctfA3 GLN 55 HG3 0.00 0.04 -0.10 -0.04 2.39 2.29 2ctfA3 GLN 55 HE21 0.00 -0.01 -0.06 -0.04 6.97 6.86 2ctfA3 GLN 55 HE22 0.00 -0.03 -0.03 -0.04 7.69 7.59 2ctfA3 MET 56 H 0.01 0.60 -0.26 -0.55 8.47 8.28 2ctfA3 MET 56 HA 0.01 0.10 0.86 -0.75 4.52 4.74 2ctfA3 MET 56 HB2 0.00 0.14 0.09 -0.04 2.15 2.35 2ctfA3 MET 56 HB3 0.01 -0.19 0.09 -0.04 2.03 1.89 2ctfA3 MET 56 HG2 0.00 -0.05 0.03 -0.04 2.63 2.57 2ctfA3 MET 56 HG3 0.00 0.05 -0.34 -0.04 2.56 2.23 2ctfA3 MET 56 HE3 -0.00 0.03 -0.16 -0.04 2.10 1.93 2ctfA3 PRO 57 HA 0.03 0.28 0.53 -0.51 4.44 4.77 2ctfA3 PRO 57 HB2 0.02 -0.05 -0.01 -0.04 2.28 2.20 2ctfA3 PRO 57 HB3 0.02 0.13 0.14 -0.04 2.02 2.27 2ctfA3 PRO 57 HG2 0.02 -0.11 0.08 -0.04 2.03 1.98 2ctfA3 PRO 57 HG3 0.01 0.06 0.06 -0.04 2.03 2.12 2ctfA3 PRO 57 HD2 0.01 0.03 0.09 -0.04 3.68 3.77 2ctfA3 PRO 57 HD3 0.01 0.37 -0.33 -0.04 3.65 3.66 2ctfA3 LYS 58 H 0.03 0.09 -0.10 -0.55 8.42 7.88 2ctfA3 LYS 58 HA 0.05 0.05 0.39 -0.75 4.32 4.06 2ctfA3 LYS 58 HB2 0.03 -0.05 0.10 -0.04 1.87 1.91 2ctfA3 LYS 58 HB3 0.05 -0.07 0.07 -0.04 1.79 1.79 2ctfA3 LYS 58 HG2 0.03 0.03 0.06 -0.04 1.46 1.54 2ctfA3 LYS 58 HG3 0.03 -0.02 0.07 -0.04 1.46 1.50 2ctfA3 LYS 58 HD2 0.03 0.00 0.04 -0.04 1.69 1.73 2ctfA3 LYS 58 HD3 0.06 -0.07 0.07 -0.04 1.68 1.70 2ctfA3 LYS 58 HE2 0.03 0.05 0.00 -0.04 2.99 3.03 2ctfA3 LYS 58 HE3 0.03 -0.02 0.03 -0.04 2.99 3.00 2ctfA3 VAL 59 H 0.03 0.03 -0.43 -0.55 8.24 7.33 2ctfA3 VAL 59 HA 0.02 0.25 0.63 -0.75 4.13 4.27 2ctfA3 VAL 59 HB 0.01 0.19 -0.01 -0.04 2.12 2.27 2ctfA3 VAL 59 HG13 -0.03 -0.03 -0.21 -0.04 0.97 0.67 2ctfA3 VAL 59 HG23 -0.01 -0.04 -0.26 -0.04 0.95 0.60 2ctfA3 HIS 60 H 0.08 0.28 0.36 -0.55 8.41 8.59 2ctfA3 HIS 60 HA -0.01 0.22 0.98 -0.75 4.63 5.07 2ctfA3 HIS 60 HB2 0.04 0.11 0.03 -0.04 3.26 3.41 2ctfA3 HIS 60 HB3 0.01 -0.14 0.17 -0.04 3.20 3.19 2ctfA3 HIS 60 HD2 0.02 -0.08 -0.12 -0.04 6.97 6.75 2ctfA3 HIS 60 HE1 0.01 -0.02 0.00 -0.04 7.75 7.70 2ctfA3 ILE 61 H -0.17 0.23 0.12 -0.55 8.25 7.87 2ctfA3 ILE 61 HA -0.21 0.24 0.83 -0.75 4.18 4.28 2ctfA3 ILE 61 HB -0.13 -0.01 0.07 -0.04 1.89 1.77 2ctfA3 ILE 61 HG12 -0.11 -0.00 -0.15 -0.04 1.49 1.18 2ctfA3 ILE 61 HG13 -0.07 -0.00 -0.20 -0.04 1.21 0.89 2ctfA3 ILE 61 HG23 -0.30 -0.01 -0.11 -0.04 0.93 0.47 2ctfA3 ILE 61 HD13 -0.04 0.01 -0.07 -0.04 0.88 0.74 2ctfA3 GLU 62 H -0.30 0.42 0.31 -0.55 8.60 8.48 2ctfA3 GLU 62 HA -0.18 0.17 0.90 -0.75 4.29 4.42 2ctfA3 GLU 62 HB2 -0.16 0.07 -0.15 -0.04 2.09 1.80 2ctfA3 GLU 62 HB3 -0.13 -0.04 0.07 -0.04 1.99 1.85 2ctfA3 GLU 62 HG2 -0.05 -0.05 -0.34 -0.04 2.34 1.86 2ctfA3 GLU 62 HG3 -0.04 0.02 0.02 -0.04 2.34 2.30 2ctfA3 PHE 63 H 0.01 0.21 0.14 -0.55 8.34 8.14 2ctfA3 PHE 63 HA -0.11 0.23 1.06 -0.75 4.62 5.05 2ctfA3 PHE 63 HB2 -0.19 -0.03 0.09 -0.04 3.15 2.97 2ctfA3 PHE 63 HB3 -0.34 0.06 -0.02 -0.04 3.06 2.72 2ctfA3 PHE 63 HD2 -0.35 0.02 -0.08 -0.04 7.28 6.83 2ctfA3 PHE 63 HE2 -0.10 0.03 -0.13 -0.04 7.38 7.14 2ctfA3 PHE 63 HZ -0.10 0.02 -0.15 -0.04 7.32 7.05 2ctfA3 THR 64 H 0.13 0.40 0.21 -0.55 8.28 8.47 2ctfA3 THR 64 HA 0.08 0.16 0.72 -0.75 4.39 4.60 2ctfA3 THR 64 HB 0.07 -0.26 0.05 -0.04 4.32 4.14 2ctfA3 THR 64 HG23 0.03 0.04 -0.05 -0.04 1.22 1.19 2ctfA3 GLU 65 H 0.07 0.06 0.16 -0.55 8.60 8.34 2ctfA3 GLU 65 HA 0.11 0.26 0.78 -0.75 4.29 4.69 2ctfA3 GLU 65 HB2 0.06 0.08 0.07 -0.04 2.09 2.26 2ctfA3 GLU 65 HB3 0.05 -0.14 0.23 -0.04 1.99 2.09 2ctfA3 GLU 65 HG2 0.04 0.03 -0.26 -0.04 2.34 2.11 2ctfA3 GLU 65 HG3 0.04 0.04 0.00 -0.04 2.34 2.39 2ctfA3 GLY 66 H 0.05 0.06 0.17 -0.55 8.43 8.16 2ctfA3 GLY 66 HA2 0.04 0.20 0.58 -0.51 4.01 4.31 2ctfA3 GLY 66 HA3 0.03 0.06 0.32 -0.51 4.01 3.92 2ctfA3 GLU 67 H 0.04 -0.03 0.00 -0.55 8.60 8.08 2ctfA3 GLU 67 HA 0.03 0.11 0.27 -0.75 4.29 3.95 2ctfA3 GLU 67 HB2 0.04 -0.11 -0.02 -0.04 2.09 1.97 2ctfA3 GLU 67 HB3 0.03 0.08 -0.05 -0.04 1.99 2.00 2ctfA3 GLU 67 HG2 0.02 0.05 -0.01 -0.04 2.34 2.36 2ctfA3 GLU 67 HG3 0.02 0.07 0.02 -0.04 2.34 2.41 2ctfA3 ASP 68 H 0.08 -0.09 -1.06 -0.55 8.40 6.78 2ctfA3 ASP 68 HA 0.10 0.04 0.10 -0.75 4.63 4.12 2ctfA3 ASP 68 HB2 0.05 -0.12 0.15 -0.04 2.71 2.75 2ctfA3 ASP 68 HB3 0.04 0.04 -0.06 -0.04 2.70 2.68 2ctfA3 LYS 69 H 0.10 -0.03 -0.17 -0.55 8.42 7.77 2ctfA3 LYS 69 HA 0.05 0.16 0.81 -0.75 4.32 4.58 2ctfA3 LYS 69 HB2 0.00 -0.02 -0.03 -0.04 1.87 1.78 2ctfA3 LYS 69 HB3 0.03 0.22 -0.31 -0.04 1.79 1.68 2ctfA3 LYS 69 HG2 0.02 -0.11 -0.25 -0.04 1.46 1.07 2ctfA3 LYS 69 HG3 -0.01 -0.05 -0.47 -0.04 1.46 0.90 2ctfA3 LYS 69 HD2 -0.01 -0.04 -0.19 -0.04 1.69 1.40 2ctfA3 LYS 69 HD3 -0.01 0.01 -0.20 -0.04 1.68 1.44 2ctfA3 LYS 69 HE2 0.01 0.09 -0.11 -0.04 2.99 2.94 2ctfA3 LYS 69 HE3 0.01 -0.07 -0.10 -0.04 2.99 2.79 2ctfA3 ILE 70 H -0.05 0.57 0.29 -0.55 8.25 8.51 2ctfA3 ILE 70 HA -0.28 0.34 1.13 -0.75 4.18 4.61 2ctfA3 ILE 70 HB -0.16 -0.08 0.20 -0.04 1.89 1.81 2ctfA3 ILE 70 HG12 -0.65 0.05 -0.09 -0.04 1.49 0.75 2ctfA3 ILE 70 HG13 -0.05 -0.02 -0.14 -0.04 1.21 0.95 2ctfA3 ILE 70 HG23 -0.48 0.02 -0.08 -0.04 0.93 0.35 2ctfA3 ILE 70 HD13 -0.06 -0.00 -0.10 -0.04 0.88 0.67 2ctfA3 THR 71 H -0.18 0.32 0.20 -0.55 8.28 8.08 2ctfA3 THR 71 HA -0.08 0.09 0.78 -0.75 4.39 4.43 2ctfA3 THR 71 HB -0.07 -0.03 0.04 -0.04 4.32 4.22 2ctfA3 THR 71 HG23 -0.03 0.01 -0.14 -0.04 1.22 1.02 2ctfA3 LEU 72 H -0.08 0.51 0.35 -0.55 8.37 8.61 2ctfA3 LEU 72 HA -0.08 0.49 1.08 -0.75 4.35 5.08 2ctfA3 LEU 72 HB2 -0.08 0.18 0.15 -0.04 1.64 1.84 2ctfA3 LEU 72 HB3 -0.08 -0.10 -0.04 -0.04 1.64 1.38 2ctfA3 LEU 72 HG -0.08 -0.07 -0.16 -0.04 1.64 1.29 2ctfA3 LEU 72 HD13 -0.10 0.04 -0.17 -0.04 0.93 0.66 2ctfA3 LEU 72 HD23 -0.12 0.03 -0.36 -0.04 0.89 0.40 2ctfA3 GLU 73 H -0.02 0.23 0.31 -0.55 8.60 8.58 2ctfA3 GLU 73 HA -0.29 0.21 1.03 -0.75 4.29 4.48 2ctfA3 GLU 73 HB2 0.14 0.01 0.12 -0.04 2.09 2.32 2ctfA3 GLU 73 HB3 0.03 0.00 0.02 -0.04 1.99 2.00 2ctfA3 GLU 73 HG2 0.00 -0.02 -0.04 -0.04 2.34 2.24 2ctfA3 GLU 73 HG3 -0.02 0.06 -0.55 -0.04 2.34 1.79 2ctfA3 GLY 74 H -0.67 0.50 0.29 -0.55 8.43 8.00 2ctfA3 GLY 74 HA2 0.04 0.06 0.32 -0.51 4.01 3.92 2ctfA3 GLY 74 HA3 -0.04 0.16 0.64 -0.51 4.01 4.27 2ctfA3 PRO 75 HA 0.00 0.15 0.51 -0.51 4.44 4.59 2ctfA3 PRO 75 HB2 0.01 -0.11 0.09 -0.04 2.28 2.22 2ctfA3 PRO 75 HB3 0.04 0.15 0.12 -0.04 2.02 2.29 2ctfA3 PRO 75 HG2 0.01 -0.18 0.18 -0.04 2.03 2.00 2ctfA3 PRO 75 HG3 0.03 0.16 0.11 -0.04 2.03 2.29 2ctfA3 PRO 75 HD2 0.02 0.15 0.08 -0.04 3.68 3.88 2ctfA3 PRO 75 HD3 0.08 0.23 0.17 -0.04 3.65 4.08 2ctfA3 THR 76 H -0.03 0.31 0.25 -0.55 8.28 8.26 2ctfA3 THR 76 HA -0.05 0.06 0.27 -0.75 4.39 3.92 2ctfA3 THR 76 HB -0.03 0.07 0.14 -0.04 4.32 4.46 2ctfA3 THR 76 HG23 -0.01 0.02 -0.00 -0.04 1.22 1.18 2ctfA3 GLU 77 H -0.01 -0.02 -0.71 -0.55 8.60 7.31 2ctfA3 GLU 77 HA -0.01 0.11 0.40 -0.75 4.29 4.03 2ctfA3 GLU 77 HB2 -0.00 0.02 0.05 -0.04 2.09 2.12 2ctfA3 GLU 77 HB3 0.00 -0.06 0.07 -0.04 1.99 1.96 2ctfA3 GLU 77 HG2 -0.00 0.03 -0.23 -0.04 2.34 2.09 2ctfA3 GLU 77 HG3 -0.00 0.01 0.01 -0.04 2.34 2.32 2ctfA3 ASP 78 H -0.01 0.20 0.01 -0.55 8.40 8.05 2ctfA3 ASP 78 HA -0.01 0.13 0.57 -0.75 4.63 4.57 2ctfA3 ASP 78 HB2 -0.00 0.03 0.09 -0.04 2.71 2.78 2ctfA3 ASP 78 HB3 -0.00 0.02 0.02 -0.04 2.70 2.70 2ctfA3 VAL 79 H -0.03 0.67 -0.14 -0.55 8.24 8.19 2ctfA3 VAL 79 HA -0.04 0.02 0.20 -0.75 4.13 3.55 2ctfA3 VAL 79 HB -0.06 0.01 -0.21 -0.04 2.12 1.83 2ctfA3 VAL 79 HG13 -0.07 -0.02 -0.21 -0.04 0.97 0.63 2ctfA3 VAL 79 HG23 -0.10 0.07 -0.48 -0.04 0.95 0.40 2ctfA3 SER 80 H -0.03 0.37 -0.66 -0.55 8.46 7.59 2ctfA3 SER 80 HA -0.03 0.02 0.37 -0.75 4.49 4.10 2ctfA3 SER 80 HB2 -0.02 0.24 0.11 -0.04 3.95 4.23 2ctfA3 SER 80 HB3 -0.02 -0.04 -0.03 -0.04 3.93 3.81 2ctfA3 VAL 81 H -0.02 0.37 -0.28 -0.55 8.24 7.77 2ctfA3 VAL 81 HA -0.01 0.07 0.61 -0.75 4.13 4.05 2ctfA3 VAL 81 HB -0.01 0.08 0.16 -0.04 2.12 2.31 2ctfA3 VAL 81 HG13 -0.01 -0.02 -0.01 -0.04 0.97 0.89 2ctfA3 VAL 81 HG23 -0.01 0.06 0.08 -0.04 0.95 1.03 2ctfA3 ALA 82 H -0.02 0.65 -0.02 -0.55 8.40 8.47 2ctfA3 ALA 82 HA -0.02 0.08 0.45 -0.75 4.34 4.10 2ctfA3 ALA 82 HB3 -0.03 0.01 -0.06 -0.04 1.41 1.29 2ctfA3 GLN 83 H -0.03 0.66 -0.12 -0.55 8.47 8.43 2ctfA3 GLN 83 HA -0.05 0.05 0.37 -0.75 4.36 3.97 2ctfA3 GLN 83 HB2 -0.04 -0.05 -0.05 -0.04 2.15 1.96 2ctfA3 GLN 83 HB3 -0.05 0.10 0.04 -0.04 2.02 2.08 2ctfA3 GLN 83 HG2 -0.03 0.08 0.13 -0.04 2.40 2.54 2ctfA3 GLN 83 HG3 -0.03 0.01 -0.34 -0.04 2.39 1.99 2ctfA3 GLN 83 HE21 -0.02 -0.02 -0.12 -0.04 6.97 6.77 2ctfA3 GLN 83 HE22 -0.02 -0.01 -0.06 -0.04 7.69 7.55 2ctfA3 GLU 84 H -0.02 0.29 -0.45 -0.55 8.60 7.86 2ctfA3 GLU 84 HA -0.01 0.03 0.44 -0.75 4.29 4.00 2ctfA3 GLU 84 HB2 -0.01 0.20 0.18 -0.04 2.09 2.42 2ctfA3 GLU 84 HB3 -0.01 0.05 0.15 -0.04 1.99 2.13 2ctfA3 GLU 84 HG2 -0.01 -0.03 -0.15 -0.04 2.34 2.11 2ctfA3 GLU 84 HG3 -0.01 -0.04 0.04 -0.04 2.34 2.28 2ctfA3 GLN 85 H -0.01 0.51 -0.19 -0.55 8.47 8.23 2ctfA3 GLN 85 HA -0.00 -0.00 0.36 -0.75 4.36 3.96 2ctfA3 GLN 85 HB2 -0.01 0.13 0.18 -0.04 2.15 2.41 2ctfA3 GLN 85 HB3 -0.00 -0.04 -0.01 -0.04 2.02 1.92 2ctfA3 GLN 85 HG2 -0.00 -0.07 0.07 -0.04 2.40 2.35 2ctfA3 GLN 85 HG3 -0.01 0.20 0.12 -0.04 2.39 2.67 2ctfA3 GLN 85 HE21 0.00 -0.02 -0.01 -0.04 6.97 6.90 2ctfA3 GLN 85 HE22 0.00 -0.02 0.01 -0.04 7.69 7.64 2ctfA3 ILE 86 H -0.02 0.35 -0.51 -0.55 8.25 7.52 2ctfA3 ILE 86 HA 0.01 0.05 0.43 -0.75 4.18 3.91 2ctfA3 ILE 86 HB -0.03 0.12 0.09 -0.04 1.89 2.02 2ctfA3 ILE 86 HG12 -0.02 -0.04 -0.03 -0.04 1.49 1.36 2ctfA3 ILE 86 HG13 -0.03 0.20 0.06 -0.04 1.21 1.40 2ctfA3 ILE 86 HG23 -0.00 -0.02 -0.16 -0.04 0.93 0.70 2ctfA3 ILE 86 HD13 -0.10 -0.02 -0.11 -0.04 0.88 0.60 2ctfA3 GLU 87 H -0.01 0.51 -0.07 -0.55 8.60 8.48 2ctfA3 GLU 87 HA 0.00 -0.00 0.36 -0.75 4.29 3.89 2ctfA3 GLU 87 HB2 -0.01 0.16 0.21 -0.04 2.09 2.41 2ctfA3 GLU 87 HB3 0.00 -0.05 0.03 -0.04 1.99 1.93 2ctfA3 GLU 87 HG2 -0.01 -0.05 0.06 -0.04 2.34 2.30 2ctfA3 GLU 87 HG3 -0.01 0.25 0.08 -0.04 2.34 2.61 2ctfA3 GLY 88 H -0.00 0.48 -0.47 -0.55 8.43 7.89 2ctfA3 GLY 88 HA2 0.00 0.00 0.41 -0.51 4.01 3.92 2ctfA3 GLY 88 HA3 0.00 0.10 0.28 -0.51 4.01 3.88 2ctfA3 MET 89 H 0.01 0.44 -0.04 -0.55 8.47 8.33 2ctfA3 MET 89 HA 0.00 0.02 0.46 -0.75 4.52 4.24 2ctfA3 MET 89 HB2 0.01 -0.04 0.08 -0.04 2.15 2.16 2ctfA3 MET 89 HB3 0.01 0.01 0.13 -0.04 2.03 2.14 2ctfA3 MET 89 HG2 0.02 0.08 0.26 -0.04 2.63 2.94 2ctfA3 MET 89 HG3 0.02 0.03 -0.07 -0.04 2.56 2.50 2ctfA3 MET 89 HE3 0.02 -0.02 -0.05 -0.04 2.10 2.02 2ctfA3 VAL 90 H 0.01 0.51 -0.35 -0.55 8.24 7.86 2ctfA3 VAL 90 HA -0.01 0.02 0.45 -0.75 4.13 3.84 2ctfA3 VAL 90 HB 0.01 0.11 0.18 -0.04 2.12 2.38 2ctfA3 VAL 90 HG13 0.02 -0.03 -0.05 -0.04 0.97 0.87 2ctfA3 VAL 90 HG23 0.03 -0.01 -0.12 -0.04 0.95 0.80 2ctfA3 LYS 91 H 0.01 0.69 0.08 -0.55 8.42 8.65 2ctfA3 LYS 91 HA 0.04 0.02 0.46 -0.75 4.32 4.08 2ctfA3 LYS 91 HB2 0.02 0.09 0.18 -0.04 1.87 2.11 2ctfA3 LYS 91 HB3 0.01 0.05 0.07 -0.04 1.79 1.88 2ctfA3 LYS 91 HG2 0.02 -0.03 0.02 -0.04 1.46 1.43 2ctfA3 LYS 91 HG3 0.03 -0.02 0.07 -0.04 1.46 1.51 2ctfA3 LYS 91 HD2 0.01 0.01 -0.00 -0.04 1.69 1.67 2ctfA3 LYS 91 HD3 0.02 -0.02 0.01 -0.04 1.68 1.64 2ctfA3 LYS 91 HE2 0.02 -0.01 0.02 -0.04 2.99 2.97 2ctfA3 LYS 91 HE3 0.02 0.04 0.04 -0.04 2.99 3.04 2ctfA3 ASP 92 H 0.01 0.49 -0.23 -0.55 8.40 8.13 2ctfA3 ASP 92 HA 0.01 0.02 0.42 -0.75 4.63 4.33 2ctfA3 ASP 92 HB2 0.00 0.06 0.12 -0.04 2.71 2.86 2ctfA3 ASP 92 HB3 -0.00 0.02 0.13 -0.04 2.70 2.81 2ctfA3 LEU 93 H -0.00 0.48 -0.28 -0.55 8.37 8.02 2ctfA3 LEU 93 HA -0.04 0.02 0.34 -0.75 4.35 3.92 2ctfA3 LEU 93 HB2 -0.04 0.17 0.23 -0.04 1.64 1.96 2ctfA3 LEU 93 HB3 -0.09 -0.11 -0.05 -0.04 1.64 1.36 2ctfA3 LEU 93 HG -0.03 0.01 0.08 -0.04 1.64 1.67 2ctfA3 LEU 93 HD13 -0.02 -0.03 -0.12 -0.04 0.93 0.72 2ctfA3 LEU 93 HD23 -0.08 -0.03 -0.04 -0.04 0.89 0.70 2ctfA3 ILE 94 H 0.04 0.44 -0.23 -0.55 8.25 7.96 2ctfA3 ILE 94 HA 0.28 -0.01 0.38 -0.75 4.18 4.08 2ctfA3 ILE 94 HB 0.11 0.09 0.12 -0.04 1.89 2.16 2ctfA3 ILE 94 HG12 0.47 -0.11 0.01 -0.04 1.49 1.82 2ctfA3 ILE 94 HG13 0.08 0.11 0.09 -0.04 1.21 1.45 2ctfA3 ILE 94 HG23 0.19 -0.03 -0.03 -0.04 0.93 1.02 2ctfA3 ILE 94 HD13 0.13 -0.01 -0.04 -0.04 0.88 0.92 2ctfA3 ASN 95 H 0.05 0.53 -0.16 -0.55 8.53 8.41 2ctfA3 ASN 95 HA 0.04 -0.02 0.45 -0.75 4.76 4.47 2ctfA3 ASN 95 HB2 0.02 0.06 0.19 -0.04 2.88 3.11 2ctfA3 ASN 95 HB3 0.02 -0.08 0.05 -0.04 2.79 2.74 2ctfA3 ASN 95 HD21 0.01 -0.04 -0.05 -0.04 7.03 6.91 2ctfA3 ASN 95 HD22 0.02 -0.08 -0.03 -0.04 7.74 7.60 2ctfA3 ARG 96 H 0.02 0.62 -0.28 -0.55 8.46 8.26 2ctfA3 ARG 96 HA -0.00 0.05 0.56 -0.75 4.34 4.19 2ctfA3 ARG 96 HB2 -0.02 0.14 0.14 -0.04 1.90 2.12 2ctfA3 ARG 96 HB3 -0.03 -0.09 0.21 -0.04 1.80 1.86 2ctfA3 ARG 96 HG2 -0.01 -0.02 0.01 -0.04 1.67 1.61 2ctfA3 ARG 96 HG3 -0.01 0.03 0.02 -0.04 1.67 1.67 2ctfA3 ARG 96 HD2 -0.01 -0.06 -0.01 -0.04 3.22 3.10 2ctfA3 ARG 96 HD3 -0.03 -0.02 -0.01 -0.04 3.22 3.13 2ctfA3 SER 97 H 0.03 0.34 -0.91 -0.55 8.46 7.38 2ctfA3 SER 97 HA 0.02 0.08 0.65 -0.75 4.49 4.48 2ctfA3 SER 97 HB2 0.10 0.15 0.11 -0.04 3.95 4.27 2ctfA3 SER 97 HB3 0.03 0.00 0.07 -0.04 3.93 4.00 2ctfA3 GLY 98 H 0.00 0.06 0.01 -0.55 8.43 7.96 2ctfA3 GLY 98 HA2 -0.01 -0.03 0.38 -0.51 4.01 3.84 2ctfA3 GLY 98 HA3 -0.01 0.22 0.51 -0.51 4.01 4.22 2ctfA3 PRO 99 HA 0.00 0.11 0.39 -0.51 4.44 4.43 2ctfA3 PRO 99 HB2 -0.01 0.05 -0.03 -0.04 2.28 2.24 2ctfA3 PRO 99 HB3 -0.02 0.03 0.09 -0.04 2.02 2.08 2ctfA3 PRO 99 HG2 -0.02 0.01 0.08 -0.04 2.03 2.05 2ctfA3 PRO 99 HG3 -0.04 0.07 0.07 -0.04 2.03 2.08 2ctfA3 PRO 99 HD2 -0.02 0.14 0.18 -0.04 3.68 3.94 2ctfA3 PRO 99 HD3 -0.02 0.12 0.15 -0.04 3.65 3.85 2ctfA3 SER 100 H -0.01 0.09 -0.15 -0.55 8.46 7.84 2ctfA3 SER 100 HA -0.01 0.09 0.45 -0.75 4.49 4.27 2ctfA3 SER 100 HB2 -0.01 0.02 0.00 -0.04 3.95 3.93 2ctfA3 SER 100 HB3 -0.01 -0.01 0.08 -0.04 3.93 3.95 2ctfA3 SER 101 H -0.01 0.07 -0.20 -0.55 8.46 7.78 2ctfA3 SER 101 HA -0.00 0.14 0.91 -0.75 4.49 4.78 2ctfA3 SER 101 HB2 -0.00 -0.04 -0.06 -0.04 3.95 3.81 2ctfA3 SER 101 HB3 -0.00 0.02 0.12 -0.04 3.93 4.02 2ctfA3 GLY 102 H 0.00 0.14 -0.03 -0.55 8.43 7.99 2ctfA3 GLY 102 HA2 -0.00 0.05 0.16 -0.51 4.01 3.70 2ctfA3 GLY 102 HA3 -0.00 0.24 0.27 -0.51 4.01 4.01