============================================================================= 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 -11.460 19.440 2.341 -99.200 -91.000 PHE 26 1.000 3.345 14.970 10.016 -99.200 -91.000 TRP 36 1.040 -3.559 -12.213 4.835 -99.200 -91.000 TRP6 36 1.020 -2.516 -13.177 2.951 -99.200 -91.000 HIS 38 0.900 1.605 -7.011 9.079 -99.200 -91.000 PHE 40 1.000 4.730 -15.028 2.825 -99.200 -91.000 HIS 60 0.900 8.734 5.770 10.384 -99.200 -91.000 PHE 63 1.000 4.007 -3.302 6.767 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2ctfA4 GLY 1 HA2 -0.00 -0.04 0.19 -0.51 4.01 3.64 2ctfA4 GLY 1 HA3 -0.00 -0.04 0.16 -0.51 4.01 3.62 2ctfA4 SER 2 H -0.00 0.22 0.17 -0.55 8.46 8.31 2ctfA4 SER 2 HA -0.00 0.07 0.44 -0.75 4.49 4.24 2ctfA4 SER 2 HB2 0.00 0.22 -0.23 -0.04 3.95 3.90 2ctfA4 SER 2 HB3 0.00 -0.05 -0.11 -0.04 3.93 3.73 2ctfA4 SER 3 H -0.00 0.29 0.23 -0.55 8.46 8.43 2ctfA4 SER 3 HA -0.00 0.10 0.46 -0.75 4.49 4.30 2ctfA4 SER 3 HB2 -0.00 -0.06 0.17 -0.04 3.95 4.02 2ctfA4 SER 3 HB3 -0.00 0.18 -0.06 -0.04 3.93 4.00 2ctfA4 GLY 4 H -0.00 0.25 0.20 -0.55 8.43 8.33 2ctfA4 GLY 4 HA2 -0.00 0.05 0.40 -0.51 4.01 3.94 2ctfA4 GLY 4 HA3 -0.00 0.10 0.45 -0.51 4.01 4.05 2ctfA4 SER 5 H -0.01 0.28 0.21 -0.55 8.46 8.40 2ctfA4 SER 5 HA -0.01 0.10 0.52 -0.75 4.49 4.34 2ctfA4 SER 5 HB2 -0.01 0.09 -0.24 -0.04 3.95 3.75 2ctfA4 SER 5 HB3 -0.01 -0.02 -0.08 -0.04 3.93 3.79 2ctfA4 SER 6 H -0.02 0.29 0.20 -0.55 8.46 8.39 2ctfA4 SER 6 HA -0.02 0.08 0.45 -0.75 4.49 4.24 2ctfA4 SER 6 HB2 -0.01 -0.06 -0.22 -0.04 3.95 3.61 2ctfA4 SER 6 HB3 -0.02 -0.01 -0.00 -0.04 3.93 3.86 2ctfA4 GLY 7 H -0.02 0.17 0.05 -0.55 8.43 8.08 2ctfA4 GLY 7 HA2 -0.05 0.01 0.44 -0.51 4.01 3.90 2ctfA4 GLY 7 HA3 -0.05 0.10 0.42 -0.51 4.01 3.97 2ctfA4 GLU 8 H -0.05 0.23 0.14 -0.55 8.60 8.37 2ctfA4 GLU 8 HA -0.04 0.11 0.53 -0.75 4.29 4.14 2ctfA4 GLU 8 HB2 -0.02 0.07 0.11 -0.04 2.09 2.21 2ctfA4 GLU 8 HB3 -0.02 0.10 -0.08 -0.04 1.99 1.94 2ctfA4 GLU 8 HG2 -0.01 -0.03 -0.07 -0.04 2.34 2.19 2ctfA4 GLU 8 HG3 -0.02 -0.15 -0.04 -0.04 2.34 2.10 2ctfA4 PRO 9 HA -0.03 0.06 0.46 -0.51 4.44 4.42 2ctfA4 PRO 9 HB2 -0.01 0.03 -0.02 -0.04 2.28 2.24 2ctfA4 PRO 9 HB3 -0.03 0.05 0.09 -0.04 2.02 2.10 2ctfA4 PRO 9 HG2 -0.01 0.02 0.03 -0.04 2.03 2.03 2ctfA4 PRO 9 HG3 -0.02 0.06 0.05 -0.04 2.03 2.08 2ctfA4 PRO 9 HD2 -0.02 0.10 0.24 -0.04 3.68 3.95 2ctfA4 PRO 9 HD3 -0.04 0.15 0.15 -0.04 3.65 3.86 2ctfA4 GLU 10 H 0.02 0.22 0.19 -0.55 8.60 8.48 2ctfA4 GLU 10 HA 0.01 0.12 0.69 -0.75 4.29 4.36 2ctfA4 GLU 10 HB2 0.03 -0.02 -0.01 -0.04 2.09 2.04 2ctfA4 GLU 10 HB3 0.02 -0.01 -0.06 -0.04 1.99 1.90 2ctfA4 GLU 10 HG2 0.00 0.32 -0.22 -0.04 2.34 2.40 2ctfA4 GLU 10 HG3 0.01 -0.03 -0.09 -0.04 2.34 2.19 2ctfA4 LYS 11 H 0.02 0.26 0.13 -0.55 8.42 8.27 2ctfA4 LYS 11 HA 0.03 0.10 0.60 -0.75 4.32 4.29 2ctfA4 LYS 11 HB2 0.02 -0.01 0.01 -0.04 1.87 1.85 2ctfA4 LYS 11 HB3 0.02 0.13 -0.12 -0.04 1.79 1.79 2ctfA4 LYS 11 HG2 0.01 -0.01 0.03 -0.04 1.46 1.46 2ctfA4 LYS 11 HG3 0.01 0.02 -0.08 -0.04 1.46 1.37 2ctfA4 LYS 11 HD2 0.01 0.06 -0.27 -0.04 1.69 1.45 2ctfA4 LYS 11 HD3 0.01 -0.12 -0.22 -0.04 1.68 1.31 2ctfA4 LYS 11 HE2 0.01 0.01 -0.07 -0.04 2.99 2.90 2ctfA4 LYS 11 HE3 0.00 0.02 -0.10 -0.04 2.99 2.87 2ctfA4 LEU 12 H 0.02 0.26 0.10 -0.55 8.37 8.20 2ctfA4 LEU 12 HA 0.01 0.03 0.46 -0.75 4.35 4.10 2ctfA4 LEU 12 HB2 0.01 -0.02 0.06 -0.04 1.64 1.65 2ctfA4 LEU 12 HB3 0.01 0.22 -0.01 -0.04 1.64 1.83 2ctfA4 LEU 12 HG 0.01 0.01 0.02 -0.04 1.64 1.64 2ctfA4 LEU 12 HD13 0.01 0.00 -0.05 -0.04 0.93 0.85 2ctfA4 LEU 12 HD23 0.02 -0.03 -0.22 -0.04 0.89 0.61 2ctfA4 GLY 13 H 0.01 0.17 0.00 -0.55 8.43 8.06 2ctfA4 GLY 13 HA2 0.01 0.09 0.54 -0.51 4.01 4.13 2ctfA4 GLY 13 HA3 0.01 0.06 0.40 -0.51 4.01 3.97 2ctfA4 GLN 14 H 0.01 0.24 0.08 -0.55 8.47 8.25 2ctfA4 GLN 14 HA 0.01 0.10 0.59 -0.75 4.36 4.31 2ctfA4 GLN 14 HB2 0.01 0.02 -0.00 -0.04 2.15 2.13 2ctfA4 GLN 14 HB3 0.01 0.16 0.02 -0.04 2.02 2.16 2ctfA4 GLN 14 HG2 0.01 -0.20 -0.18 -0.04 2.40 1.99 2ctfA4 GLN 14 HG3 0.01 0.02 0.05 -0.04 2.39 2.43 2ctfA4 GLN 14 HE21 0.01 -0.01 -0.04 -0.04 6.97 6.88 2ctfA4 GLN 14 HE22 0.00 0.02 -0.02 -0.04 7.69 7.65 2ctfA4 ALA 15 H 0.01 0.30 0.20 -0.55 8.40 8.36 2ctfA4 ALA 15 HA 0.01 0.11 0.53 -0.75 4.34 4.23 2ctfA4 ALA 15 HB3 0.01 0.04 -0.05 -0.04 1.41 1.36 2ctfA4 LEU 16 H 0.01 0.19 0.05 -0.55 8.37 8.07 2ctfA4 LEU 16 HA 0.01 0.23 0.97 -0.75 4.35 4.81 2ctfA4 LEU 16 HB2 0.01 -0.01 0.20 -0.04 1.64 1.80 2ctfA4 LEU 16 HB3 0.01 0.03 0.12 -0.04 1.64 1.76 2ctfA4 LEU 16 HG 0.01 -0.08 -0.22 -0.04 1.64 1.31 2ctfA4 LEU 16 HD13 0.00 0.01 -0.00 -0.04 0.93 0.90 2ctfA4 LEU 16 HD23 0.01 0.02 -0.02 -0.04 0.89 0.86 2ctfA4 THR 17 H 0.01 0.27 -0.05 -0.55 8.28 7.97 2ctfA4 THR 17 HA 0.02 0.21 0.91 -0.75 4.39 4.77 2ctfA4 THR 17 HB 0.03 0.02 -0.07 -0.04 4.32 4.26 2ctfA4 THR 17 HG23 0.02 0.04 -0.18 -0.04 1.22 1.06 2ctfA4 GLU 18 H 0.03 0.18 0.07 -0.55 8.60 8.34 2ctfA4 GLU 18 HA 0.04 0.18 0.93 -0.75 4.29 4.68 2ctfA4 GLU 18 HB2 0.02 -0.02 0.18 -0.04 2.09 2.23 2ctfA4 GLU 18 HB3 0.03 0.07 0.04 -0.04 1.99 2.09 2ctfA4 GLU 18 HG2 0.01 0.04 -0.05 -0.04 2.34 2.31 2ctfA4 GLU 18 HG3 0.01 -0.07 -0.24 -0.04 2.34 2.00 2ctfA4 VAL 19 H 0.05 0.19 0.05 -0.55 8.24 7.98 2ctfA4 VAL 19 HA 0.14 0.07 0.49 -0.75 4.13 4.09 2ctfA4 VAL 19 HB 0.02 0.01 0.00 -0.04 2.12 2.11 2ctfA4 VAL 19 HG13 -0.06 -0.00 -0.03 -0.04 0.97 0.84 2ctfA4 VAL 19 HG23 0.02 0.02 -0.04 -0.04 0.95 0.91 2ctfA4 TYR 20 H -0.05 0.20 0.19 -0.55 8.29 8.08 2ctfA4 TYR 20 HA -0.00 0.16 0.81 -0.75 4.56 4.78 2ctfA4 TYR 20 HB2 -0.00 -0.02 -0.01 -0.04 3.06 2.99 2ctfA4 TYR 20 HB3 -0.00 0.12 -0.15 -0.04 2.98 2.91 2ctfA4 TYR 20 HD2 -0.00 0.01 -0.02 -0.04 7.15 7.09 2ctfA4 TYR 20 HE2 0.00 0.00 0.02 -0.04 6.85 6.83 2ctfA4 ALA 21 H 0.06 0.29 0.12 -0.55 8.40 8.32 2ctfA4 ALA 21 HA -0.10 0.12 0.74 -0.75 4.34 4.35 2ctfA4 ALA 21 HB3 -0.06 0.02 -0.04 -0.04 1.41 1.29 2ctfA4 LYS 22 H -0.00 0.19 0.08 -0.55 8.42 8.13 2ctfA4 LYS 22 HA 0.03 0.24 0.75 -0.75 4.32 4.59 2ctfA4 LYS 22 HB2 0.03 -0.02 0.11 -0.04 1.87 1.94 2ctfA4 LYS 22 HB3 0.03 0.06 0.19 -0.04 1.79 2.03 2ctfA4 LYS 22 HG2 0.05 0.04 0.01 -0.04 1.46 1.51 2ctfA4 LYS 22 HG3 0.05 0.06 -0.04 -0.04 1.46 1.49 2ctfA4 LYS 22 HD2 0.13 0.05 -0.12 -0.04 1.69 1.71 2ctfA4 LYS 22 HD3 0.09 -0.18 -0.13 -0.04 1.68 1.42 2ctfA4 LYS 22 HE2 0.15 0.02 -0.03 -0.04 2.99 3.08 2ctfA4 LYS 22 HE3 0.06 -0.00 0.00 -0.04 2.99 3.01 2ctfA4 ALA 23 H -0.00 0.13 -0.60 -0.55 8.40 7.37 2ctfA4 ALA 23 HA -0.00 0.01 0.22 -0.75 4.34 3.81 2ctfA4 ALA 23 HB3 0.01 0.04 0.02 -0.04 1.41 1.43 2ctfA4 ASN 24 H -0.01 -0.09 -0.19 -0.55 8.53 7.69 2ctfA4 ASN 24 HA 0.01 0.06 0.28 -0.75 4.76 4.35 2ctfA4 ASN 24 HB2 -0.03 -0.06 0.01 -0.04 2.88 2.76 2ctfA4 ASN 24 HB3 0.01 0.12 -0.06 -0.04 2.79 2.82 2ctfA4 ASN 24 HD21 0.02 0.01 0.05 -0.04 7.03 7.06 2ctfA4 ASN 24 HD22 0.00 0.02 0.02 -0.04 7.74 7.75 2ctfA4 SER 25 H 0.04 0.11 0.17 -0.55 8.46 8.23 2ctfA4 SER 25 HA 0.04 0.11 0.47 -0.75 4.49 4.35 2ctfA4 SER 25 HB2 0.07 -0.07 0.16 -0.04 3.95 4.07 2ctfA4 SER 25 HB3 0.05 0.03 0.06 -0.04 3.93 4.03 2ctfA4 PHE 26 H 0.16 0.07 -0.02 -0.55 8.34 8.00 2ctfA4 PHE 26 HA -0.01 0.15 0.72 -0.75 4.62 4.72 2ctfA4 PHE 26 HB2 -0.01 -0.01 0.02 -0.04 3.15 3.11 2ctfA4 PHE 26 HB3 -0.01 -0.01 0.09 -0.04 3.06 3.09 2ctfA4 PHE 26 HD2 -0.01 0.00 -0.05 -0.04 7.28 7.18 2ctfA4 PHE 26 HE2 -0.01 0.04 -0.07 -0.04 7.38 7.30 2ctfA4 PHE 26 HZ -0.01 0.03 -0.05 -0.04 7.32 7.24 2ctfA4 THR 27 H -0.26 0.47 0.10 -0.55 8.28 8.05 2ctfA4 THR 27 HA -0.19 0.12 0.93 -0.75 4.39 4.49 2ctfA4 THR 27 HB -0.11 0.06 0.18 -0.04 4.32 4.41 2ctfA4 THR 27 HG23 -0.11 -0.01 -0.22 -0.04 1.22 0.84 2ctfA4 VAL 28 H -0.21 0.18 0.11 -0.55 8.24 7.77 2ctfA4 VAL 28 HA -0.22 0.44 1.19 -0.75 4.13 4.78 2ctfA4 VAL 28 HB -0.15 -0.04 0.16 -0.04 2.12 2.05 2ctfA4 VAL 28 HG13 -0.10 0.00 -0.14 -0.04 0.97 0.70 2ctfA4 VAL 28 HG23 -0.48 -0.04 -0.23 -0.04 0.95 0.16 2ctfA4 SER 29 H -0.11 0.39 0.22 -0.55 8.46 8.41 2ctfA4 SER 29 HA -0.07 0.18 0.96 -0.75 4.49 4.81 2ctfA4 SER 29 HB2 -0.08 -0.03 -0.05 -0.04 3.95 3.75 2ctfA4 SER 29 HB3 -0.06 0.09 -0.01 -0.04 3.93 3.91 2ctfA4 SER 30 H -0.05 0.17 0.19 -0.55 8.46 8.23 2ctfA4 SER 30 HA -0.06 0.38 1.14 -0.75 4.49 5.20 2ctfA4 SER 30 HB2 -0.04 -0.04 -0.16 -0.04 3.95 3.68 2ctfA4 SER 30 HB3 -0.03 -0.02 -0.05 -0.04 3.93 3.80 2ctfA4 VAL 31 H -0.05 0.63 0.28 -0.55 8.24 8.55 2ctfA4 VAL 31 HA -0.02 0.14 0.98 -0.75 4.13 4.48 2ctfA4 VAL 31 HB -0.05 -0.02 0.12 -0.04 2.12 2.13 2ctfA4 VAL 31 HG13 -0.01 0.03 -0.17 -0.04 0.97 0.78 2ctfA4 VAL 31 HG23 -0.05 0.02 -0.22 -0.04 0.95 0.66 2ctfA4 ALA 32 H -0.00 0.15 0.10 -0.55 8.40 8.10 2ctfA4 ALA 32 HA 0.02 0.05 0.43 -0.75 4.34 4.08 2ctfA4 ALA 32 HB3 0.02 0.01 0.14 -0.04 1.41 1.53 2ctfA4 ALA 33 H 0.04 0.23 0.43 -0.55 8.40 8.55 2ctfA4 ALA 33 HA 0.03 0.13 0.82 -0.75 4.34 4.57 2ctfA4 ALA 33 HB3 0.07 -0.03 -0.04 -0.04 1.41 1.37 2ctfA4 PRO 34 HA 0.04 0.17 0.44 -0.51 4.44 4.58 2ctfA4 PRO 34 HB2 -0.55 -0.24 0.09 -0.04 2.28 1.53 2ctfA4 PRO 34 HB3 0.28 0.11 0.12 -0.04 2.02 2.50 2ctfA4 PRO 34 HG2 -0.47 -0.04 -0.06 -0.04 2.03 1.43 2ctfA4 PRO 34 HG3 0.00 0.11 0.04 -0.04 2.03 2.14 2ctfA4 PRO 34 HD2 -0.04 0.11 0.17 -0.04 3.68 3.88 2ctfA4 PRO 34 HD3 0.04 0.19 0.13 -0.04 3.65 3.98 2ctfA4 SER 35 H -0.08 0.06 0.23 -0.55 8.46 8.12 2ctfA4 SER 35 HA -1.34 0.24 0.86 -0.75 4.49 3.49 2ctfA4 SER 35 HB2 -0.63 -0.10 0.12 -0.04 3.95 3.30 2ctfA4 SER 35 HB3 -0.24 0.20 0.06 -0.04 3.93 3.92 2ctfA4 TRP 36 H -0.01 0.03 0.18 -0.55 7.97 7.61 2ctfA4 TRP 36 HA -0.07 0.12 0.43 -0.75 4.62 4.34 2ctfA4 TRP 36 HB2 0.00 0.07 0.12 -0.04 3.23 3.38 2ctfA4 TRP 36 HB3 -0.03 0.04 0.15 -0.04 3.23 3.34 2ctfA4 TRP 36 HD1 -0.03 -0.04 0.12 -0.04 7.22 7.22 2ctfA4 TRP 36 HE1 -0.00 0.07 0.02 -0.04 10.20 10.25 2ctfA4 TRP 36 HE3 0.09 -0.03 -0.24 -0.04 7.59 7.37 2ctfA4 TRP 36 HZ2 0.00 0.05 -0.02 -0.04 7.44 7.44 2ctfA4 TRP 36 HZ3 0.02 0.01 -0.07 -0.04 7.13 7.05 2ctfA4 TRP 36 HH2 -0.02 0.11 -0.04 -0.04 7.19 7.21 2ctfA4 LEU 37 H -0.80 0.05 -0.79 -0.55 8.37 6.29 2ctfA4 LEU 37 HA -0.02 0.23 0.82 -0.75 4.35 4.63 2ctfA4 LEU 37 HB2 -0.38 -0.03 0.11 -0.04 1.64 1.31 2ctfA4 LEU 37 HB3 -1.52 0.10 -0.09 -0.04 1.64 0.09 2ctfA4 LEU 37 HG -1.37 -0.16 -0.22 -0.04 1.64 -0.15 2ctfA4 LEU 37 HD13 -0.27 0.03 -0.24 -0.04 0.93 0.41 2ctfA4 LEU 37 HD23 -0.93 0.04 -0.06 -0.04 0.89 -0.11 2ctfA4 HIS 38 H -0.18 0.54 -0.31 -0.55 8.41 7.91 2ctfA4 HIS 38 HA -0.44 0.12 0.41 -0.75 4.63 3.97 2ctfA4 HIS 38 HB2 -0.19 0.16 0.14 -0.04 3.26 3.34 2ctfA4 HIS 38 HB3 -0.29 0.00 -0.06 -0.04 3.20 2.80 2ctfA4 HIS 38 HD2 -0.34 0.00 -0.11 -0.04 6.97 6.47 2ctfA4 HIS 38 HE1 0.05 -0.11 -0.62 -0.04 7.75 7.03 2ctfA4 ARG 39 H -0.18 0.19 -0.17 -0.55 8.46 7.75 2ctfA4 ARG 39 HA -0.21 0.15 0.36 -0.75 4.34 3.88 2ctfA4 ARG 39 HB2 -0.32 0.05 0.04 -0.04 1.90 1.63 2ctfA4 ARG 39 HB3 -0.23 0.02 0.05 -0.04 1.80 1.59 2ctfA4 ARG 39 HG2 -0.76 -0.10 -0.08 -0.04 1.67 0.69 2ctfA4 ARG 39 HG3 -1.31 0.02 -0.28 -0.04 1.67 0.06 2ctfA4 ARG 39 HD2 -0.48 0.03 -0.02 -0.04 3.22 2.71 2ctfA4 ARG 39 HD3 -0.31 0.01 -0.02 -0.04 3.22 2.86 2ctfA4 PHE 40 H -0.16 0.06 -0.73 -0.55 8.34 6.95 2ctfA4 PHE 40 HA -0.05 0.13 0.71 -0.75 4.62 4.65 2ctfA4 PHE 40 HB2 -0.13 0.07 0.05 -0.04 3.15 3.09 2ctfA4 PHE 40 HB3 -0.06 0.04 -0.03 -0.04 3.06 2.97 2ctfA4 PHE 40 HD2 -0.03 -0.02 0.00 -0.04 7.28 7.19 2ctfA4 PHE 40 HE2 0.08 0.03 -0.02 -0.04 7.38 7.43 2ctfA4 PHE 40 HZ 0.05 0.01 -0.02 -0.04 7.32 7.32 2ctfA4 ILE 41 H -0.05 0.54 0.01 -0.55 8.25 8.20 2ctfA4 ILE 41 HA -0.00 0.07 0.35 -0.75 4.18 3.84 2ctfA4 ILE 41 HB -0.09 0.13 0.08 -0.04 1.89 1.96 2ctfA4 ILE 41 HG12 0.20 -0.03 -0.07 -0.04 1.49 1.55 2ctfA4 ILE 41 HG13 0.04 0.01 -0.01 -0.04 1.21 1.21 2ctfA4 ILE 41 HG23 -0.50 0.01 -0.11 -0.04 0.93 0.29 2ctfA4 ILE 41 HD13 0.18 -0.00 -0.09 -0.04 0.88 0.93 2ctfA4 ILE 42 H -0.16 0.24 -0.49 -0.55 8.25 7.28 2ctfA4 ILE 42 HA -0.06 0.05 0.57 -0.75 4.18 3.99 2ctfA4 ILE 42 HB -0.16 0.06 0.01 -0.04 1.89 1.75 2ctfA4 ILE 42 HG12 -0.33 -0.06 -0.06 -0.04 1.49 0.99 2ctfA4 ILE 42 HG13 -0.56 0.03 -0.01 -0.04 1.21 0.63 2ctfA4 ILE 42 HG23 -0.07 -0.02 -0.12 -0.04 0.93 0.67 2ctfA4 ILE 42 HD13 -0.32 -0.02 -0.10 -0.04 0.88 0.39 2ctfA4 GLY 43 H -0.07 0.21 -0.33 -0.55 8.43 7.69 2ctfA4 GLY 43 HA2 0.01 0.11 0.34 -0.51 4.01 3.96 2ctfA4 GLY 43 HA3 -0.01 -0.10 0.88 -0.51 4.01 4.28 2ctfA4 LYS 44 H 0.01 0.14 0.16 -0.55 8.42 8.17 2ctfA4 LYS 44 HA -0.03 0.12 0.38 -0.75 4.32 4.02 2ctfA4 LYS 44 HB2 0.01 0.04 0.16 -0.04 1.87 2.04 2ctfA4 LYS 44 HB3 0.00 -0.11 0.13 -0.04 1.79 1.78 2ctfA4 LYS 44 HG2 -0.01 0.02 -0.21 -0.04 1.46 1.22 2ctfA4 LYS 44 HG3 -0.01 0.04 0.07 -0.04 1.46 1.51 2ctfA4 LYS 44 HD2 0.01 0.00 0.03 -0.04 1.69 1.70 2ctfA4 LYS 44 HD3 0.01 -0.02 -0.00 -0.04 1.68 1.62 2ctfA4 LYS 44 HE2 0.00 0.00 -0.00 -0.04 2.99 2.95 2ctfA4 LYS 44 HE3 -0.00 0.01 -0.02 -0.04 2.99 2.94 2ctfA4 LYS 45 H -0.01 -0.21 -0.34 -0.55 8.42 7.31 2ctfA4 LYS 45 HA -0.02 0.28 0.93 -0.75 4.32 4.76 2ctfA4 LYS 45 HB2 -0.00 -0.15 0.04 -0.04 1.87 1.72 2ctfA4 LYS 45 HB3 -0.01 0.06 -0.08 -0.04 1.79 1.73 2ctfA4 LYS 45 HG2 -0.01 -0.03 -0.31 -0.04 1.46 1.08 2ctfA4 LYS 45 HG3 -0.00 -0.01 -0.06 -0.04 1.46 1.35 2ctfA4 LYS 45 HD2 -0.01 0.00 0.00 -0.04 1.69 1.65 2ctfA4 LYS 45 HD3 -0.01 0.10 0.03 -0.04 1.68 1.75 2ctfA4 LYS 45 HE2 -0.01 0.01 -0.01 -0.04 2.99 2.95 2ctfA4 LYS 45 HE3 -0.00 -0.02 -0.03 -0.04 2.99 2.89 2ctfA4 GLY 46 H -0.01 -0.22 0.05 -0.55 8.43 7.71 2ctfA4 GLY 46 HA2 -0.01 0.26 0.25 -0.51 4.01 4.00 2ctfA4 GLY 46 HA3 -0.01 0.26 0.83 -0.51 4.01 4.58 2ctfA4 GLN 47 H 0.00 0.01 0.26 -0.55 8.47 8.20 2ctfA4 GLN 47 HA 0.01 0.22 0.78 -0.75 4.36 4.61 2ctfA4 GLN 47 HB2 0.00 0.02 0.07 -0.04 2.15 2.21 2ctfA4 GLN 47 HB3 0.01 -0.02 0.15 -0.04 2.02 2.12 2ctfA4 GLN 47 HG2 0.01 0.01 -0.15 -0.04 2.40 2.23 2ctfA4 GLN 47 HG3 0.01 0.04 0.04 -0.04 2.39 2.43 2ctfA4 GLN 47 HE21 0.01 0.01 -0.02 -0.04 6.97 6.93 2ctfA4 GLN 47 HE22 0.01 0.02 -0.01 -0.04 7.69 7.66 2ctfA4 ASN 48 H 0.01 0.08 0.16 -0.55 8.53 8.23 2ctfA4 ASN 48 HA 0.01 0.08 0.42 -0.75 4.76 4.52 2ctfA4 ASN 48 HB2 0.02 0.21 0.03 -0.04 2.88 3.09 2ctfA4 ASN 48 HB3 0.02 0.06 0.03 -0.04 2.79 2.86 2ctfA4 ASN 48 HD21 0.02 0.22 -0.22 -0.04 7.03 7.01 2ctfA4 ASN 48 HD22 0.03 -0.06 -0.02 -0.04 7.74 7.65 2ctfA4 LEU 49 H 0.02 0.12 -0.23 -0.55 8.37 7.73 2ctfA4 LEU 49 HA 0.03 0.14 0.56 -0.75 4.35 4.32 2ctfA4 LEU 49 HB2 0.03 -0.02 0.09 -0.04 1.64 1.70 2ctfA4 LEU 49 HB3 0.03 0.04 -0.06 -0.04 1.64 1.61 2ctfA4 LEU 49 HG 0.10 0.11 -0.01 -0.04 1.64 1.81 2ctfA4 LEU 49 HD13 0.10 0.00 -0.03 -0.04 0.93 0.96 2ctfA4 LEU 49 HD23 0.13 -0.00 -0.06 -0.04 0.89 0.92 2ctfA4 ALA 50 H 0.01 0.17 -0.22 -0.55 8.40 7.81 2ctfA4 ALA 50 HA 0.01 0.04 0.32 -0.75 4.34 3.96 2ctfA4 ALA 50 HB3 0.01 0.03 0.16 -0.04 1.41 1.57 2ctfA4 LYS 51 H 0.01 0.44 -0.39 -0.55 8.42 7.93 2ctfA4 LYS 51 HA 0.01 0.02 0.37 -0.75 4.32 3.96 2ctfA4 LYS 51 HB2 0.01 0.16 0.14 -0.04 1.87 2.13 2ctfA4 LYS 51 HB3 0.01 -0.02 -0.03 -0.04 1.79 1.70 2ctfA4 LYS 51 HG2 0.01 -0.04 0.04 -0.04 1.46 1.42 2ctfA4 LYS 51 HG3 0.01 0.09 0.07 -0.04 1.46 1.58 2ctfA4 LYS 51 HD2 0.00 -0.00 -0.01 -0.04 1.69 1.64 2ctfA4 LYS 51 HD3 0.00 -0.03 -0.00 -0.04 1.68 1.61 2ctfA4 LYS 51 HE2 0.01 -0.03 -0.02 -0.04 2.99 2.90 2ctfA4 LYS 51 HE3 0.01 -0.04 -0.08 -0.04 2.99 2.84 2ctfA4 ILE 52 H 0.01 0.32 -0.13 -0.55 8.25 7.90 2ctfA4 ILE 52 HA 0.00 -0.01 0.39 -0.75 4.18 3.80 2ctfA4 ILE 52 HB -0.00 0.08 0.19 -0.04 1.89 2.11 2ctfA4 ILE 52 HG12 0.00 -0.07 0.06 -0.04 1.49 1.44 2ctfA4 ILE 52 HG13 0.01 0.14 0.20 -0.04 1.21 1.51 2ctfA4 ILE 52 HG23 -0.01 -0.01 -0.08 -0.04 0.93 0.78 2ctfA4 ILE 52 HD13 0.01 -0.01 -0.01 -0.04 0.88 0.83 2ctfA4 THR 53 H 0.00 0.65 -0.10 -0.55 8.28 8.29 2ctfA4 THR 53 HA 0.01 0.14 0.33 -0.75 4.39 4.11 2ctfA4 THR 53 HB 0.02 0.00 0.01 -0.04 4.32 4.31 2ctfA4 THR 53 HG23 -0.01 -0.04 0.02 -0.04 1.22 1.15 2ctfA4 GLN 54 H 0.01 0.39 -0.55 -0.55 8.47 7.77 2ctfA4 GLN 54 HA 0.01 -0.02 0.39 -0.75 4.36 3.99 2ctfA4 GLN 54 HB2 0.01 0.14 0.16 -0.04 2.15 2.42 2ctfA4 GLN 54 HB3 0.01 0.08 0.16 -0.04 2.02 2.23 2ctfA4 GLN 54 HG2 0.01 -0.08 -0.01 -0.04 2.40 2.28 2ctfA4 GLN 54 HG3 0.01 -0.02 -0.03 -0.04 2.39 2.30 2ctfA4 GLN 54 HE21 0.00 -0.03 -0.00 -0.04 6.97 6.90 2ctfA4 GLN 54 HE22 0.01 -0.03 0.00 -0.04 7.69 7.62 2ctfA4 GLN 55 H 0.00 0.44 -0.05 -0.55 8.47 8.32 2ctfA4 GLN 55 HA 0.00 0.03 0.57 -0.75 4.36 4.21 2ctfA4 GLN 55 HB2 0.00 -0.05 0.10 -0.04 2.15 2.16 2ctfA4 GLN 55 HB3 0.00 0.09 0.15 -0.04 2.02 2.22 2ctfA4 GLN 55 HG2 0.00 -0.03 -0.13 -0.04 2.40 2.19 2ctfA4 GLN 55 HG3 0.00 -0.02 0.10 -0.04 2.39 2.43 2ctfA4 GLN 55 HE21 -0.00 0.03 -0.01 -0.04 6.97 6.94 2ctfA4 GLN 55 HE22 0.00 -0.03 -0.01 -0.04 7.69 7.61 2ctfA4 MET 56 H 0.00 0.59 -0.16 -0.55 8.47 8.36 2ctfA4 MET 56 HA 0.01 0.10 0.96 -0.75 4.52 4.83 2ctfA4 MET 56 HB2 -0.00 0.08 0.13 -0.04 2.15 2.32 2ctfA4 MET 56 HB3 0.00 -0.18 0.10 -0.04 2.03 1.91 2ctfA4 MET 56 HG2 -0.01 -0.11 -0.04 -0.04 2.63 2.43 2ctfA4 MET 56 HG3 -0.00 0.06 -0.18 -0.04 2.56 2.39 2ctfA4 MET 56 HE3 -0.01 -0.02 -0.07 -0.04 2.10 1.96 2ctfA4 PRO 57 HA 0.03 0.22 0.47 -0.51 4.44 4.65 2ctfA4 PRO 57 HB2 0.01 -0.05 -0.02 -0.04 2.28 2.19 2ctfA4 PRO 57 HB3 0.01 0.09 0.10 -0.04 2.02 2.18 2ctfA4 PRO 57 HG2 0.01 -0.10 0.08 -0.04 2.03 1.98 2ctfA4 PRO 57 HG3 0.01 0.05 0.06 -0.04 2.03 2.11 2ctfA4 PRO 57 HD2 0.01 0.03 0.20 -0.04 3.68 3.88 2ctfA4 PRO 57 HD3 0.01 0.33 -0.45 -0.04 3.65 3.49 2ctfA4 LYS 58 H 0.02 0.08 -0.12 -0.55 8.42 7.85 2ctfA4 LYS 58 HA 0.03 0.10 0.50 -0.75 4.32 4.20 2ctfA4 LYS 58 HB2 0.02 -0.05 0.11 -0.04 1.87 1.91 2ctfA4 LYS 58 HB3 0.04 -0.04 0.07 -0.04 1.79 1.82 2ctfA4 LYS 58 HG2 0.02 0.04 0.03 -0.04 1.46 1.51 2ctfA4 LYS 58 HG3 0.02 0.02 0.06 -0.04 1.46 1.51 2ctfA4 LYS 58 HD2 0.02 -0.04 0.06 -0.04 1.69 1.70 2ctfA4 LYS 58 HD3 0.03 -0.01 0.06 -0.04 1.68 1.72 2ctfA4 LYS 58 HE2 0.01 0.02 0.02 -0.04 2.99 3.00 2ctfA4 LYS 58 HE3 0.01 0.01 0.03 -0.04 2.99 3.01 2ctfA4 VAL 59 H 0.02 0.02 -0.36 -0.55 8.24 7.37 2ctfA4 VAL 59 HA 0.03 0.38 0.75 -0.75 4.13 4.54 2ctfA4 VAL 59 HB -0.00 0.12 0.05 -0.04 2.12 2.24 2ctfA4 VAL 59 HG13 -0.03 -0.03 -0.26 -0.04 0.97 0.61 2ctfA4 VAL 59 HG23 -0.01 -0.04 -0.17 -0.04 0.95 0.70 2ctfA4 HIS 60 H 0.08 0.30 0.31 -0.55 8.41 8.56 2ctfA4 HIS 60 HA -0.02 0.21 0.93 -0.75 4.63 5.00 2ctfA4 HIS 60 HB2 0.01 0.10 0.01 -0.04 3.26 3.35 2ctfA4 HIS 60 HB3 -0.01 -0.12 0.17 -0.04 3.20 3.20 2ctfA4 HIS 60 HD2 -0.00 -0.07 -0.12 -0.04 6.97 6.74 2ctfA4 HIS 60 HE1 -0.00 -0.02 -0.00 -0.04 7.75 7.68 2ctfA4 ILE 61 H -0.21 0.23 0.11 -0.55 8.25 7.83 2ctfA4 ILE 61 HA -0.24 0.14 0.70 -0.75 4.18 4.03 2ctfA4 ILE 61 HB -0.17 -0.01 0.10 -0.04 1.89 1.76 2ctfA4 ILE 61 HG12 -0.14 -0.01 -0.14 -0.04 1.49 1.16 2ctfA4 ILE 61 HG13 -0.10 0.03 -0.15 -0.04 1.21 0.95 2ctfA4 ILE 61 HG23 -0.37 0.01 -0.19 -0.04 0.93 0.34 2ctfA4 ILE 61 HD13 -0.06 0.00 -0.07 -0.04 0.88 0.72 2ctfA4 GLU 62 H -0.31 0.46 0.30 -0.55 8.60 8.50 2ctfA4 GLU 62 HA -0.22 0.16 0.95 -0.75 4.29 4.43 2ctfA4 GLU 62 HB2 -0.14 0.04 -0.11 -0.04 2.09 1.84 2ctfA4 GLU 62 HB3 -0.13 -0.00 0.12 -0.04 1.99 1.94 2ctfA4 GLU 62 HG2 -0.05 -0.07 -0.26 -0.04 2.34 1.93 2ctfA4 GLU 62 HG3 -0.04 -0.01 0.05 -0.04 2.34 2.29 2ctfA4 PHE 63 H -0.02 0.21 0.16 -0.55 8.34 8.14 2ctfA4 PHE 63 HA -0.11 0.24 1.00 -0.75 4.62 4.99 2ctfA4 PHE 63 HB2 -0.23 0.00 0.06 -0.04 3.15 2.94 2ctfA4 PHE 63 HB3 -0.51 -0.03 -0.09 -0.04 3.06 2.39 2ctfA4 PHE 63 HD2 -0.18 0.01 -0.11 -0.04 7.28 6.96 2ctfA4 PHE 63 HE2 -0.06 0.03 -0.14 -0.04 7.38 7.16 2ctfA4 PHE 63 HZ -0.07 0.03 -0.14 -0.04 7.32 7.10 2ctfA4 THR 64 H 0.19 0.44 0.14 -0.55 8.28 8.51 2ctfA4 THR 64 HA 0.10 0.15 0.97 -0.75 4.39 4.86 2ctfA4 THR 64 HB 0.08 -0.02 0.10 -0.04 4.32 4.44 2ctfA4 THR 64 HG23 0.05 -0.05 -0.04 -0.04 1.22 1.14 2ctfA4 GLU 65 H 0.15 0.21 0.08 -0.55 8.60 8.49 2ctfA4 GLU 65 HA 0.16 0.10 0.40 -0.75 4.29 4.19 2ctfA4 GLU 65 HB2 0.08 -0.06 0.18 -0.04 2.09 2.25 2ctfA4 GLU 65 HB3 0.05 0.07 -0.01 -0.04 1.99 2.06 2ctfA4 GLU 65 HG2 0.20 0.02 0.03 -0.04 2.34 2.55 2ctfA4 GLU 65 HG3 0.19 0.01 0.03 -0.04 2.34 2.52 2ctfA4 GLY 66 H 0.06 0.06 -0.01 -0.55 8.43 8.00 2ctfA4 GLY 66 HA2 0.03 0.11 0.34 -0.51 4.01 3.99 2ctfA4 GLY 66 HA3 0.04 0.01 0.30 -0.51 4.01 3.85 2ctfA4 GLU 67 H 0.05 0.01 -0.14 -0.55 8.60 7.97 2ctfA4 GLU 67 HA 0.03 0.06 0.27 -0.75 4.29 3.89 2ctfA4 GLU 67 HB2 0.05 -0.05 -0.03 -0.04 2.09 2.01 2ctfA4 GLU 67 HB3 0.03 0.04 -0.08 -0.04 1.99 1.94 2ctfA4 GLU 67 HG2 0.03 -0.08 0.01 -0.04 2.34 2.26 2ctfA4 GLU 67 HG3 0.02 0.02 -0.04 -0.04 2.34 2.30 2ctfA4 ASP 68 H 0.07 0.04 -0.95 -0.55 8.40 7.02 2ctfA4 ASP 68 HA 0.06 0.01 0.29 -0.75 4.63 4.24 2ctfA4 ASP 68 HB2 0.04 0.13 -0.27 -0.04 2.71 2.58 2ctfA4 ASP 68 HB3 0.05 -0.09 0.27 -0.04 2.70 2.89 2ctfA4 LYS 69 H 0.11 0.17 0.01 -0.55 8.42 8.15 2ctfA4 LYS 69 HA 0.05 0.12 0.69 -0.75 4.32 4.44 2ctfA4 LYS 69 HB2 0.01 -0.08 -0.08 -0.04 1.87 1.68 2ctfA4 LYS 69 HB3 0.03 0.21 -0.43 -0.04 1.79 1.56 2ctfA4 LYS 69 HG2 0.02 -0.09 -0.26 -0.04 1.46 1.09 2ctfA4 LYS 69 HG3 -0.01 -0.05 -0.58 -0.04 1.46 0.79 2ctfA4 LYS 69 HD2 -0.00 -0.05 -0.20 -0.04 1.69 1.40 2ctfA4 LYS 69 HD3 -0.00 -0.02 -0.20 -0.04 1.68 1.42 2ctfA4 LYS 69 HE2 0.02 0.19 -0.17 -0.04 2.99 2.99 2ctfA4 LYS 69 HE3 0.01 -0.07 -0.12 -0.04 2.99 2.77 2ctfA4 ILE 70 H -0.02 0.39 0.19 -0.55 8.25 8.26 2ctfA4 ILE 70 HA -0.19 0.29 1.10 -0.75 4.18 4.62 2ctfA4 ILE 70 HB -0.13 -0.02 0.20 -0.04 1.89 1.90 2ctfA4 ILE 70 HG12 -0.82 0.03 -0.03 -0.04 1.49 0.63 2ctfA4 ILE 70 HG13 0.05 -0.04 -0.22 -0.04 1.21 0.95 2ctfA4 ILE 70 HG23 -0.42 0.01 -0.11 -0.04 0.93 0.37 2ctfA4 ILE 70 HD13 0.01 -0.01 -0.08 -0.04 0.88 0.77 2ctfA4 THR 71 H -0.15 0.30 0.17 -0.55 8.28 8.05 2ctfA4 THR 71 HA -0.08 0.15 0.84 -0.75 4.39 4.54 2ctfA4 THR 71 HB -0.07 -0.03 0.03 -0.04 4.32 4.21 2ctfA4 THR 71 HG23 -0.05 0.02 -0.20 -0.04 1.22 0.95 2ctfA4 LEU 72 H -0.09 0.73 0.38 -0.55 8.37 8.85 2ctfA4 LEU 72 HA -0.09 0.39 1.06 -0.75 4.35 4.95 2ctfA4 LEU 72 HB2 -0.09 0.02 0.10 -0.04 1.64 1.64 2ctfA4 LEU 72 HB3 -0.08 -0.05 -0.07 -0.04 1.64 1.40 2ctfA4 LEU 72 HG -0.09 -0.07 -0.15 -0.04 1.64 1.30 2ctfA4 LEU 72 HD13 -0.13 0.04 -0.16 -0.04 0.93 0.64 2ctfA4 LEU 72 HD23 -0.13 0.04 -0.43 -0.04 0.89 0.33 2ctfA4 GLU 73 H -0.02 0.30 0.28 -0.55 8.60 8.61 2ctfA4 GLU 73 HA -0.22 0.20 1.10 -0.75 4.29 4.62 2ctfA4 GLU 73 HB2 -0.01 -0.00 -0.01 -0.04 2.09 2.03 2ctfA4 GLU 73 HB3 0.10 0.02 0.18 -0.04 1.99 2.25 2ctfA4 GLU 73 HG2 0.01 -0.03 -0.10 -0.04 2.34 2.18 2ctfA4 GLU 73 HG3 0.36 -0.03 -0.03 -0.04 2.34 2.60 2ctfA4 GLY 74 H -0.34 0.50 0.31 -0.55 8.43 8.35 2ctfA4 GLY 74 HA2 0.08 0.07 0.35 -0.51 4.01 4.00 2ctfA4 GLY 74 HA3 -0.00 0.12 0.62 -0.51 4.01 4.23 2ctfA4 PRO 75 HA 0.00 0.32 0.56 -0.51 4.44 4.82 2ctfA4 PRO 75 HB2 0.01 -0.16 0.11 -0.04 2.28 2.19 2ctfA4 PRO 75 HB3 0.03 0.23 0.23 -0.04 2.02 2.47 2ctfA4 PRO 75 HG2 0.01 -0.22 0.20 -0.04 2.03 1.98 2ctfA4 PRO 75 HG3 0.02 0.13 0.15 -0.04 2.03 2.29 2ctfA4 PRO 75 HD2 0.02 0.11 0.17 -0.04 3.68 3.94 2ctfA4 PRO 75 HD3 0.06 0.22 0.22 -0.04 3.65 4.11 2ctfA4 THR 76 H -0.04 0.35 0.12 -0.55 8.28 8.16 2ctfA4 THR 76 HA -0.05 0.05 0.23 -0.75 4.39 3.86 2ctfA4 THR 76 HB -0.05 0.03 0.06 -0.04 4.32 4.32 2ctfA4 THR 76 HG23 -0.02 0.03 -0.07 -0.04 1.22 1.12 2ctfA4 GLU 77 H -0.01 0.05 -0.69 -0.55 8.60 7.39 2ctfA4 GLU 77 HA -0.01 0.08 0.35 -0.75 4.29 3.96 2ctfA4 GLU 77 HB2 -0.00 0.02 0.04 -0.04 2.09 2.11 2ctfA4 GLU 77 HB3 -0.00 -0.05 0.08 -0.04 1.99 1.98 2ctfA4 GLU 77 HG2 -0.00 0.02 -0.04 -0.04 2.34 2.28 2ctfA4 GLU 77 HG3 -0.00 0.02 -0.30 -0.04 2.34 2.02 2ctfA4 ASP 78 H -0.01 0.19 0.01 -0.55 8.40 8.05 2ctfA4 ASP 78 HA -0.01 0.11 0.51 -0.75 4.63 4.48 2ctfA4 ASP 78 HB2 -0.00 0.05 0.11 -0.04 2.71 2.83 2ctfA4 ASP 78 HB3 -0.01 0.00 0.01 -0.04 2.70 2.66 2ctfA4 VAL 79 H -0.03 0.73 -0.22 -0.55 8.24 8.17 2ctfA4 VAL 79 HA -0.04 0.00 0.20 -0.75 4.13 3.53 2ctfA4 VAL 79 HB -0.05 0.01 -0.18 -0.04 2.12 1.85 2ctfA4 VAL 79 HG13 -0.07 -0.02 -0.25 -0.04 0.97 0.59 2ctfA4 VAL 79 HG23 -0.07 0.03 -0.53 -0.04 0.95 0.33 2ctfA4 SER 80 H -0.03 0.51 -0.47 -0.55 8.46 7.93 2ctfA4 SER 80 HA -0.03 0.00 0.33 -0.75 4.49 4.04 2ctfA4 SER 80 HB2 -0.02 0.23 0.11 -0.04 3.95 4.23 2ctfA4 SER 80 HB3 -0.02 -0.04 -0.00 -0.04 3.93 3.82 2ctfA4 VAL 81 H -0.02 0.31 -0.47 -0.55 8.24 7.51 2ctfA4 VAL 81 HA -0.01 0.08 0.57 -0.75 4.13 4.01 2ctfA4 VAL 81 HB -0.01 0.11 0.21 -0.04 2.12 2.39 2ctfA4 VAL 81 HG13 -0.01 -0.01 -0.09 -0.04 0.97 0.82 2ctfA4 VAL 81 HG23 -0.01 0.05 0.04 -0.04 0.95 0.99 2ctfA4 ALA 82 H -0.02 0.67 0.06 -0.55 8.40 8.56 2ctfA4 ALA 82 HA -0.02 0.06 0.40 -0.75 4.34 4.03 2ctfA4 ALA 82 HB3 -0.03 0.01 -0.01 -0.04 1.41 1.33 2ctfA4 GLN 83 H -0.04 0.62 -0.05 -0.55 8.47 8.46 2ctfA4 GLN 83 HA -0.05 0.02 0.28 -0.75 4.36 3.85 2ctfA4 GLN 83 HB2 -0.05 -0.04 -0.08 -0.04 2.15 1.94 2ctfA4 GLN 83 HB3 -0.05 0.07 0.03 -0.04 2.02 2.03 2ctfA4 GLN 83 HG2 -0.03 0.10 0.07 -0.04 2.40 2.49 2ctfA4 GLN 83 HG3 -0.03 0.02 -0.37 -0.04 2.39 1.96 2ctfA4 GLN 83 HE21 -0.02 -0.00 -0.13 -0.04 6.97 6.77 2ctfA4 GLN 83 HE22 -0.03 -0.03 -0.08 -0.04 7.69 7.51 2ctfA4 GLU 84 H -0.02 0.27 -0.64 -0.55 8.60 7.65 2ctfA4 GLU 84 HA -0.01 0.01 0.46 -0.75 4.29 3.99 2ctfA4 GLU 84 HB2 -0.01 0.09 0.16 -0.04 2.09 2.28 2ctfA4 GLU 84 HB3 -0.01 0.14 0.20 -0.04 1.99 2.28 2ctfA4 GLU 84 HG2 -0.01 -0.01 -0.16 -0.04 2.34 2.12 2ctfA4 GLU 84 HG3 -0.01 -0.09 0.03 -0.04 2.34 2.24 2ctfA4 GLN 85 H -0.01 0.58 -0.12 -0.55 8.47 8.37 2ctfA4 GLN 85 HA -0.00 -0.01 0.40 -0.75 4.36 3.99 2ctfA4 GLN 85 HB2 -0.01 0.16 0.22 -0.04 2.15 2.48 2ctfA4 GLN 85 HB3 -0.01 -0.06 0.05 -0.04 2.02 1.95 2ctfA4 GLN 85 HG2 -0.00 -0.07 0.08 -0.04 2.40 2.36 2ctfA4 GLN 85 HG3 -0.01 0.21 0.10 -0.04 2.39 2.64 2ctfA4 GLN 85 HE21 -0.00 -0.00 -0.03 -0.04 6.97 6.89 2ctfA4 GLN 85 HE22 -0.00 -0.01 -0.03 -0.04 7.69 7.61 2ctfA4 ILE 86 H -0.02 0.37 -0.59 -0.55 8.25 7.46 2ctfA4 ILE 86 HA 0.00 0.06 0.58 -0.75 4.18 4.07 2ctfA4 ILE 86 HB -0.03 0.17 0.05 -0.04 1.89 2.03 2ctfA4 ILE 86 HG12 -0.01 -0.03 -0.07 -0.04 1.49 1.33 2ctfA4 ILE 86 HG13 -0.03 0.27 -0.04 -0.04 1.21 1.36 2ctfA4 ILE 86 HG23 0.01 -0.02 -0.07 -0.04 0.93 0.80 2ctfA4 ILE 86 HD13 -0.11 -0.02 -0.13 -0.04 0.88 0.57 2ctfA4 GLU 87 H -0.01 0.39 -0.12 -0.55 8.60 8.32 2ctfA4 GLU 87 HA 0.00 0.04 0.40 -0.75 4.29 3.98 2ctfA4 GLU 87 HB2 -0.00 0.19 0.24 -0.04 2.09 2.48 2ctfA4 GLU 87 HB3 0.00 -0.05 0.06 -0.04 1.99 1.95 2ctfA4 GLU 87 HG2 -0.00 -0.03 0.04 -0.04 2.34 2.31 2ctfA4 GLU 87 HG3 -0.01 0.20 0.04 -0.04 2.34 2.53 2ctfA4 GLY 88 H 0.00 0.34 -0.44 -0.55 8.43 7.79 2ctfA4 GLY 88 HA2 0.01 0.08 0.54 -0.51 4.01 4.13 2ctfA4 GLY 88 HA3 0.00 0.09 0.28 -0.51 4.01 3.88 2ctfA4 MET 89 H 0.01 0.36 -0.01 -0.55 8.47 8.28 2ctfA4 MET 89 HA 0.00 0.02 0.40 -0.75 4.52 4.19 2ctfA4 MET 89 HB2 0.01 -0.02 0.09 -0.04 2.15 2.19 2ctfA4 MET 89 HB3 0.01 0.03 0.15 -0.04 2.03 2.18 2ctfA4 MET 89 HG2 0.01 0.08 0.22 -0.04 2.63 2.91 2ctfA4 MET 89 HG3 0.03 -0.01 -0.11 -0.04 2.56 2.42 2ctfA4 MET 89 HE3 0.06 -0.02 -0.04 -0.04 2.10 2.06 2ctfA4 VAL 90 H 0.01 0.35 -0.59 -0.55 8.24 7.46 2ctfA4 VAL 90 HA -0.01 0.04 0.47 -0.75 4.13 3.87 2ctfA4 VAL 90 HB 0.01 0.08 0.13 -0.04 2.12 2.30 2ctfA4 VAL 90 HG13 0.01 -0.02 -0.06 -0.04 0.97 0.85 2ctfA4 VAL 90 HG23 0.03 -0.04 -0.06 -0.04 0.95 0.83 2ctfA4 LYS 91 H 0.01 0.44 -0.05 -0.55 8.42 8.27 2ctfA4 LYS 91 HA 0.04 0.05 0.49 -0.75 4.32 4.14 2ctfA4 LYS 91 HB2 0.02 0.04 0.18 -0.04 1.87 2.06 2ctfA4 LYS 91 HB3 0.01 0.10 0.23 -0.04 1.79 2.09 2ctfA4 LYS 91 HG2 0.02 -0.00 -0.14 -0.04 1.46 1.29 2ctfA4 LYS 91 HG3 0.03 -0.05 0.06 -0.04 1.46 1.46 2ctfA4 LYS 91 HD2 0.02 0.03 0.04 -0.04 1.69 1.73 2ctfA4 LYS 91 HD3 0.02 -0.02 0.00 -0.04 1.68 1.64 2ctfA4 LYS 91 HE2 0.02 -0.02 0.02 -0.04 2.99 2.96 2ctfA4 LYS 91 HE3 0.03 -0.01 0.04 -0.04 2.99 3.01 2ctfA4 ASP 92 H 0.01 0.60 -0.11 -0.55 8.40 8.36 2ctfA4 ASP 92 HA 0.01 0.03 0.39 -0.75 4.63 4.30 2ctfA4 ASP 92 HB2 0.00 0.07 0.09 -0.04 2.71 2.83 2ctfA4 ASP 92 HB3 0.00 0.03 0.05 -0.04 2.70 2.75 2ctfA4 LEU 93 H -0.00 0.37 -0.42 -0.55 8.37 7.77 2ctfA4 LEU 93 HA -0.03 -0.01 0.40 -0.75 4.35 3.95 2ctfA4 LEU 93 HB2 -0.05 0.21 0.20 -0.04 1.64 1.96 2ctfA4 LEU 93 HB3 -0.09 -0.10 -0.03 -0.04 1.64 1.38 2ctfA4 LEU 93 HG -0.02 0.05 0.08 -0.04 1.64 1.71 2ctfA4 LEU 93 HD13 -0.02 -0.01 -0.12 -0.04 0.93 0.74 2ctfA4 LEU 93 HD23 -0.05 -0.04 -0.03 -0.04 0.89 0.74 2ctfA4 ILE 94 H 0.04 0.35 -0.27 -0.55 8.25 7.82 2ctfA4 ILE 94 HA 0.29 -0.01 0.47 -0.75 4.18 4.18 2ctfA4 ILE 94 HB 0.11 0.09 0.18 -0.04 1.89 2.22 2ctfA4 ILE 94 HG12 0.43 -0.10 0.02 -0.04 1.49 1.81 2ctfA4 ILE 94 HG13 0.06 0.13 0.10 -0.04 1.21 1.46 2ctfA4 ILE 94 HG23 0.21 -0.01 -0.08 -0.04 0.93 1.01 2ctfA4 ILE 94 HD13 0.13 -0.02 -0.01 -0.04 0.88 0.94 2ctfA4 ASN 95 H 0.05 0.59 -0.04 -0.55 8.53 8.58 2ctfA4 ASN 95 HA 0.03 0.01 0.36 -0.75 4.76 4.41 2ctfA4 ASN 95 HB2 0.02 0.05 0.17 -0.04 2.88 3.08 2ctfA4 ASN 95 HB3 0.01 -0.06 -0.02 -0.04 2.79 2.68 2ctfA4 ASN 95 HD21 0.01 -0.03 -0.03 -0.04 7.03 6.94 2ctfA4 ASN 95 HD22 0.02 -0.06 -0.03 -0.04 7.74 7.62 2ctfA4 ARG 96 H 0.02 0.41 -0.28 -0.55 8.46 8.05 2ctfA4 ARG 96 HA -0.00 -0.07 0.31 -0.75 4.34 3.82 2ctfA4 ARG 96 HB2 -0.02 0.22 0.15 -0.04 1.90 2.21 2ctfA4 ARG 96 HB3 -0.03 -0.10 -0.01 -0.04 1.80 1.61 2ctfA4 ARG 96 HG2 -0.01 -0.07 0.05 -0.04 1.67 1.59 2ctfA4 ARG 96 HG3 -0.01 0.25 0.07 -0.04 1.67 1.93 2ctfA4 ARG 96 HD2 -0.06 0.00 0.02 -0.04 3.22 3.14 2ctfA4 ARG 96 HD3 -0.03 -0.06 0.00 -0.04 3.22 3.09 2ctfA4 SER 97 H 0.03 0.22 -0.17 -0.55 8.46 8.00 2ctfA4 SER 97 HA -0.01 -0.11 0.49 -0.75 4.49 4.10 2ctfA4 SER 97 HB2 -0.01 -0.05 0.07 -0.04 3.95 3.93 2ctfA4 SER 97 HB3 0.03 -0.08 0.12 -0.04 3.93 3.96 2ctfA4 GLY 98 H -0.02 -0.05 0.20 -0.55 8.43 8.02 2ctfA4 GLY 98 HA2 -0.01 0.31 0.91 -0.51 4.01 4.71 2ctfA4 GLY 98 HA3 -0.01 -0.01 0.41 -0.51 4.01 3.88 2ctfA4 PRO 99 HA -0.04 0.14 0.42 -0.51 4.44 4.44 2ctfA4 PRO 99 HB2 -0.02 0.05 0.00 -0.04 2.28 2.27 2ctfA4 PRO 99 HB3 -0.03 0.03 0.11 -0.04 2.02 2.09 2ctfA4 PRO 99 HG2 -0.02 0.01 0.05 -0.04 2.03 2.03 2ctfA4 PRO 99 HG3 -0.02 0.04 0.08 -0.04 2.03 2.10 2ctfA4 PRO 99 HD2 -0.01 0.09 0.24 -0.04 3.68 3.96 2ctfA4 PRO 99 HD3 -0.02 0.18 0.20 -0.04 3.65 3.97 2ctfA4 SER 100 H -0.02 0.02 -0.33 -0.55 8.46 7.59 2ctfA4 SER 100 HA -0.02 0.02 0.29 -0.75 4.49 4.03 2ctfA4 SER 100 HB2 -0.01 -0.00 0.09 -0.04 3.95 3.98 2ctfA4 SER 100 HB3 -0.02 -0.05 0.03 -0.04 3.93 3.85 2ctfA4 SER 101 H -0.03 0.07 -0.26 -0.55 8.46 7.69 2ctfA4 SER 101 HA -0.02 -0.11 0.32 -0.75 4.49 3.93 2ctfA4 SER 101 HB2 -0.04 -0.05 0.09 -0.04 3.95 3.91 2ctfA4 SER 101 HB3 -0.07 0.11 0.02 -0.04 3.93 3.96 2ctfA4 GLY 102 H -0.02 -0.01 0.12 -0.55 8.43 7.97 2ctfA4 GLY 102 HA2 -0.03 0.20 0.53 -0.51 4.01 4.20 2ctfA4 GLY 102 HA3 -0.02 0.09 0.21 -0.51 4.01 3.78