============================================================================= 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. HIS 4 0.900 9.644 52.429 20.376 -99.200 -91.000 PHE 20 1.000 20.160 49.316 3.249 -99.200 -91.000 TYR 27 0.840 30.530 52.556 0.653 -99.200 -91.000 TYR 37 0.840 36.444 54.492 -1.032 -99.200 -91.000 PHE 39 1.000 31.887 57.667 -1.686 -99.200 -91.000 HIS 50 0.900 25.475 69.722 6.402 -99.200 -91.000 HIS 104 0.900 -4.381 64.983 13.284 -99.200 -91.000 PHE 107 1.000 -12.815 63.663 15.901 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2oeqA1 GLU 3 HA -0.17 -0.02 0.22 -0.75 4.29 3.56 2oeqA1 GLU 3 HB2 -0.06 0.01 0.07 -0.04 2.09 2.07 2oeqA1 GLU 3 HB3 -0.02 0.01 0.11 -0.04 1.99 2.05 2oeqA1 GLU 3 HG2 -0.03 -0.01 -0.26 -0.04 2.34 2.00 2oeqA1 GLU 3 HG3 -0.06 -0.01 -0.01 -0.04 2.34 2.22 2oeqA1 PRO 4 HA 0.01 0.09 0.51 -0.51 4.44 4.55 2oeqA1 PRO 4 HB2 0.02 0.02 0.03 -0.04 2.28 2.31 2oeqA1 PRO 4 HB3 0.01 0.03 0.09 -0.04 2.02 2.10 2oeqA1 PRO 4 HG2 0.01 0.05 0.08 -0.04 2.03 2.12 2oeqA1 PRO 4 HG3 0.00 0.03 0.04 -0.04 2.03 2.06 2oeqA1 PRO 4 HD2 0.03 0.07 0.21 -0.04 3.68 3.96 2oeqA1 PRO 4 HD3 0.00 0.13 0.19 -0.04 3.65 3.93 2oeqA1 LEU 5 H 0.08 0.22 -0.05 -0.55 8.37 8.07 2oeqA1 LEU 5 HA 0.02 0.13 0.56 -0.75 4.35 4.31 2oeqA1 LEU 5 HB2 0.06 0.05 0.14 -0.04 1.64 1.84 2oeqA1 LEU 5 HB3 -0.01 0.02 -0.03 -0.04 1.64 1.58 2oeqA1 LEU 5 HG -0.01 0.02 0.02 -0.04 1.64 1.63 2oeqA1 LEU 5 HD13 0.01 0.01 -0.08 -0.04 0.93 0.83 2oeqA1 LEU 5 HD23 -0.01 0.02 0.02 -0.04 0.89 0.88 2oeqA1 HIS 6 H 0.33 0.22 -0.10 -0.55 8.41 8.31 2oeqA1 HIS 6 HA -0.01 0.03 0.34 -0.75 4.63 4.23 2oeqA1 HIS 6 HB2 -0.01 0.14 0.04 -0.04 3.26 3.40 2oeqA1 HIS 6 HB3 -0.01 0.00 -0.04 -0.04 3.20 3.11 2oeqA1 HIS 6 HD2 -0.01 -0.01 0.01 -0.04 6.97 6.92 2oeqA1 HIS 6 HE1 -0.01 0.03 0.03 -0.04 7.75 7.76 2oeqA1 ALA 7 H 0.09 0.27 -0.28 -0.55 8.40 7.93 2oeqA1 ALA 7 HA 0.03 -0.01 0.39 -0.75 4.34 4.00 2oeqA1 ALA 7 HB3 0.02 0.05 0.06 -0.04 1.41 1.50 2oeqA1 LEU 8 H 0.01 0.91 -0.12 -0.55 8.37 8.62 2oeqA1 LEU 8 HA -0.01 0.03 0.56 -0.75 4.35 4.18 2oeqA1 LEU 8 HB2 -0.01 0.16 0.13 -0.04 1.64 1.88 2oeqA1 LEU 8 HB3 -0.02 -0.04 0.02 -0.04 1.64 1.56 2oeqA1 LEU 8 HG 0.00 -0.02 0.07 -0.04 1.64 1.65 2oeqA1 LEU 8 HD13 -0.00 -0.00 0.07 -0.04 0.93 0.96 2oeqA1 LEU 8 HD23 -0.01 -0.01 0.03 -0.04 0.89 0.87 2oeqA1 ALA 9 H -0.02 0.43 -0.12 -0.55 8.40 8.14 2oeqA1 ALA 9 HA -0.05 0.07 0.53 -0.75 4.34 4.14 2oeqA1 ALA 9 HB3 -0.10 0.03 0.08 -0.04 1.41 1.38 2oeqA1 ARG 10 H -0.01 0.53 -0.02 -0.55 8.46 8.41 2oeqA1 ARG 10 HA -0.02 0.03 0.41 -0.75 4.34 4.00 2oeqA1 ARG 10 HB2 0.01 0.10 0.11 -0.04 1.90 2.07 2oeqA1 ARG 10 HB3 -0.00 -0.01 0.03 -0.04 1.80 1.78 2oeqA1 ARG 10 HG2 0.01 -0.00 0.00 -0.04 1.67 1.64 2oeqA1 ARG 10 HG3 0.01 0.02 -0.02 -0.04 1.67 1.65 2oeqA1 ARG 10 HD2 0.05 -0.01 -0.06 -0.04 3.22 3.17 2oeqA1 ARG 10 HD3 0.04 -0.02 -0.09 -0.04 3.22 3.11 2oeqA1 GLN 11 H -0.01 0.35 -0.38 -0.55 8.47 7.88 2oeqA1 GLN 11 HA -0.02 0.01 0.40 -0.75 4.36 3.99 2oeqA1 GLN 11 HB2 -0.01 0.17 0.25 -0.04 2.15 2.52 2oeqA1 GLN 11 HB3 -0.02 0.08 0.05 -0.04 2.02 2.10 2oeqA1 GLN 11 HG2 -0.01 -0.01 0.07 -0.04 2.40 2.41 2oeqA1 GLN 11 HG3 -0.01 -0.01 0.04 -0.04 2.39 2.38 2oeqA1 GLN 11 HE21 -0.01 -0.02 0.04 -0.04 6.97 6.94 2oeqA1 GLN 11 HE22 -0.01 0.01 0.04 -0.04 7.69 7.69 2oeqA1 LEU 12 H -0.03 0.44 -0.28 -0.55 8.37 7.95 2oeqA1 LEU 12 HA -0.04 -0.01 0.42 -0.75 4.35 3.98 2oeqA1 LEU 12 HB2 -0.03 0.06 0.15 -0.04 1.64 1.78 2oeqA1 LEU 12 HB3 -0.05 0.15 0.18 -0.04 1.64 1.89 2oeqA1 LEU 12 HG -0.05 -0.05 -0.11 -0.04 1.64 1.39 2oeqA1 LEU 12 HD13 -0.03 -0.01 0.02 -0.04 0.93 0.86 2oeqA1 LEU 12 HD23 -0.04 0.00 -0.03 -0.04 0.89 0.78 2oeqA1 GLU 13 H -0.05 0.53 -0.13 -0.55 8.60 8.41 2oeqA1 GLU 13 HA -0.10 0.01 0.43 -0.75 4.29 3.88 2oeqA1 GLU 13 HB2 -0.06 0.02 0.10 -0.04 2.09 2.11 2oeqA1 GLU 13 HB3 -0.05 0.08 0.18 -0.04 1.99 2.17 2oeqA1 GLU 13 HG2 -0.07 0.00 -0.22 -0.04 2.34 2.01 2oeqA1 GLU 13 HG3 -0.09 -0.02 0.04 -0.04 2.34 2.23 2oeqA1 GLN 14 H -0.04 0.61 -0.13 -0.55 8.47 8.36 2oeqA1 GLN 14 HA -0.04 0.00 0.38 -0.75 4.36 3.95 2oeqA1 GLN 14 HB2 -0.02 0.11 0.15 -0.04 2.15 2.35 2oeqA1 GLN 14 HB3 -0.02 0.08 0.18 -0.04 2.02 2.22 2oeqA1 GLN 14 HG2 -0.01 -0.01 -0.09 -0.04 2.40 2.25 2oeqA1 GLN 14 HG3 -0.01 -0.03 0.02 -0.04 2.39 2.32 2oeqA1 GLN 14 HE21 -0.00 -0.03 -0.02 -0.04 6.97 6.88 2oeqA1 GLN 14 HE22 -0.01 -0.00 -0.04 -0.04 7.69 7.61 2oeqA1 ALA 15 H -0.04 0.69 -0.03 -0.55 8.40 8.48 2oeqA1 ALA 15 HA -0.02 -0.03 0.31 -0.75 4.34 3.84 2oeqA1 ALA 15 HB3 -0.03 0.01 0.10 -0.04 1.41 1.45 2oeqA1 ILE 16 H -0.09 0.66 -0.25 -0.55 8.25 8.02 2oeqA1 ILE 16 HA -0.08 -0.04 0.44 -0.75 4.18 3.74 2oeqA1 ILE 16 HB -0.19 0.10 0.25 -0.04 1.89 2.00 2oeqA1 ILE 16 HG12 -0.07 -0.09 0.04 -0.04 1.49 1.33 2oeqA1 ILE 16 HG13 -0.08 0.21 0.12 -0.04 1.21 1.42 2oeqA1 ILE 16 HG23 -0.33 -0.02 -0.11 -0.04 0.93 0.44 2oeqA1 ILE 16 HD13 -0.08 -0.03 -0.05 -0.04 0.88 0.67 2oeqA1 ARG 17 H -0.25 0.59 0.06 -0.55 8.46 8.31 2oeqA1 ARG 17 HA -0.74 -0.05 0.32 -0.75 4.34 3.11 2oeqA1 ARG 17 HB2 -0.25 0.02 0.17 -0.04 1.90 1.80 2oeqA1 ARG 17 HB3 -0.09 0.09 0.13 -0.04 1.80 1.89 2oeqA1 ARG 17 HG2 0.08 -0.01 -0.05 -0.04 1.67 1.65 2oeqA1 ARG 17 HG3 0.06 -0.04 0.07 -0.04 1.67 1.72 2oeqA1 ARG 17 HD2 -0.01 -0.00 -0.02 -0.04 3.22 3.15 2oeqA1 ARG 17 HD3 0.06 -0.04 -0.02 -0.04 3.22 3.18 2oeqA1 ALA 18 H -0.04 0.39 -0.62 -0.55 8.40 7.59 2oeqA1 ALA 18 HA 0.06 0.09 0.73 -0.75 4.34 4.47 2oeqA1 ALA 18 HB3 0.01 -0.04 0.02 -0.04 1.41 1.36 2oeqA1 SER 19 H 0.02 0.68 0.03 -0.55 8.46 8.64 2oeqA1 SER 19 HA 0.03 -0.04 0.44 -0.75 4.49 4.17 2oeqA1 SER 19 HB2 0.03 -0.11 0.15 -0.04 3.95 3.98 2oeqA1 SER 19 HB3 0.01 0.22 0.27 -0.04 3.93 4.39 2oeqA1 GLU 20 H 0.03 0.11 0.21 -0.55 8.60 8.40 2oeqA1 GLU 20 HA 0.04 0.08 0.38 -0.75 4.29 4.04 2oeqA1 GLU 20 HB2 0.02 -0.00 0.21 -0.04 2.09 2.28 2oeqA1 GLU 20 HB3 0.02 0.02 0.01 -0.04 1.99 2.00 2oeqA1 GLU 20 HG2 0.02 0.02 0.10 -0.04 2.34 2.43 2oeqA1 GLU 20 HG3 0.01 -0.00 0.05 -0.04 2.34 2.36 2oeqA1 PRO 21 HA 0.04 0.04 0.39 -0.51 4.44 4.40 2oeqA1 PRO 21 HB2 0.09 0.05 0.01 -0.04 2.28 2.39 2oeqA1 PRO 21 HB3 0.05 0.07 0.05 -0.04 2.02 2.15 2oeqA1 PRO 21 HG2 0.04 0.07 0.05 -0.04 2.03 2.15 2oeqA1 PRO 21 HG3 0.03 0.03 0.06 -0.04 2.03 2.12 2oeqA1 PRO 21 HD2 0.06 0.10 -0.16 -0.04 3.68 3.64 2oeqA1 PRO 21 HD3 0.04 0.02 0.15 -0.04 3.65 3.81 2oeqA1 PHE 22 H 0.21 0.27 -0.27 -0.55 8.34 8.00 2oeqA1 PHE 22 HA 0.00 0.04 0.41 -0.75 4.62 4.32 2oeqA1 PHE 22 HB2 0.00 -0.02 -0.00 -0.04 3.15 3.09 2oeqA1 PHE 22 HB3 0.00 0.27 -0.04 -0.04 3.06 3.25 2oeqA1 PHE 22 HD2 0.00 0.13 -0.03 -0.04 7.28 7.34 2oeqA1 PHE 22 HE2 -0.00 -0.00 -0.00 -0.04 7.38 7.34 2oeqA1 PHE 22 HZ -0.00 -0.02 -0.00 -0.04 7.32 7.26 2oeqA1 GLN 23 H 0.11 0.46 -0.22 -0.55 8.47 8.28 2oeqA1 GLN 23 HA -0.00 0.02 0.45 -0.75 4.36 4.07 2oeqA1 GLN 23 HB2 0.04 0.10 0.20 -0.04 2.15 2.44 2oeqA1 GLN 23 HB3 0.02 -0.10 -0.00 -0.04 2.02 1.90 2oeqA1 GLN 23 HG2 0.10 0.28 -0.13 -0.04 2.40 2.60 2oeqA1 GLN 23 HG3 0.05 -0.06 -0.02 -0.04 2.39 2.32 2oeqA1 GLN 23 HE21 0.11 -0.11 0.02 -0.04 6.97 6.95 2oeqA1 GLN 23 HE22 0.13 0.25 0.11 -0.04 7.69 8.14 2oeqA1 GLN 24 H 0.00 0.75 0.01 -0.55 8.47 8.68 2oeqA1 GLN 24 HA -0.02 -0.05 0.35 -0.75 4.36 3.88 2oeqA1 GLN 24 HB2 0.00 0.14 0.14 -0.04 2.15 2.39 2oeqA1 GLN 24 HB3 -0.01 0.12 0.06 -0.04 2.02 2.14 2oeqA1 GLN 24 HG2 -0.00 -0.00 -0.02 -0.04 2.40 2.34 2oeqA1 GLN 24 HG3 -0.01 -0.04 -0.00 -0.04 2.39 2.30 2oeqA1 GLN 24 HE21 0.01 -0.04 -0.03 -0.04 6.97 6.87 2oeqA1 GLN 24 HE22 0.01 0.01 -0.03 -0.04 7.69 7.63 2oeqA1 LEU 25 H -0.09 0.51 -0.29 -0.55 8.37 7.95 2oeqA1 LEU 25 HA -0.08 -0.01 0.33 -0.75 4.35 3.84 2oeqA1 LEU 25 HB2 -0.19 0.11 0.17 -0.04 1.64 1.68 2oeqA1 LEU 25 HB3 -0.43 0.03 0.03 -0.04 1.64 1.23 2oeqA1 LEU 25 HG -0.06 0.04 -0.17 -0.04 1.64 1.40 2oeqA1 LEU 25 HD13 -0.16 -0.00 -0.04 -0.04 0.93 0.69 2oeqA1 LEU 25 HD23 -0.08 -0.03 -0.06 -0.04 0.89 0.68 2oeqA1 LYS 26 H -0.28 0.67 0.01 -0.55 8.42 8.27 2oeqA1 LYS 26 HA -0.09 -0.05 0.49 -0.75 4.32 3.91 2oeqA1 LYS 26 HB2 -0.16 0.17 0.30 -0.04 1.87 2.14 2oeqA1 LYS 26 HB3 -0.06 -0.06 0.08 -0.04 1.79 1.71 2oeqA1 LYS 26 HG2 -0.03 -0.08 0.06 -0.04 1.46 1.37 2oeqA1 LYS 26 HG3 -0.24 0.01 0.07 -0.04 1.46 1.26 2oeqA1 LYS 26 HD2 0.06 -0.03 0.01 -0.04 1.69 1.69 2oeqA1 LYS 26 HD3 0.02 0.09 0.02 -0.04 1.68 1.76 2oeqA1 LYS 26 HE2 0.04 0.01 0.00 -0.04 2.99 3.00 2oeqA1 LYS 26 HE3 -0.00 -0.00 0.01 -0.04 2.99 2.95 2oeqA1 ARG 27 H -0.06 0.97 0.05 -0.55 8.46 8.87 2oeqA1 ARG 27 HA -0.05 -0.08 0.33 -0.75 4.34 3.79 2oeqA1 ARG 27 HB2 -0.03 0.13 0.15 -0.04 1.90 2.10 2oeqA1 ARG 27 HB3 -0.03 -0.05 -0.02 -0.04 1.80 1.66 2oeqA1 ARG 27 HG2 -0.02 -0.05 0.01 -0.04 1.67 1.57 2oeqA1 ARG 27 HG3 -0.03 -0.05 0.06 -0.04 1.67 1.60 2oeqA1 ARG 27 HD2 -0.01 -0.05 -0.03 -0.04 3.22 3.09 2oeqA1 ARG 27 HD3 -0.02 0.12 -0.09 -0.04 3.22 3.19 2oeqA1 ALA 28 H -0.04 0.56 -0.42 -0.55 8.40 7.95 2oeqA1 ALA 28 HA -0.03 -0.08 0.46 -0.75 4.34 3.93 2oeqA1 ALA 28 HB3 -0.01 0.02 0.03 -0.04 1.41 1.41 2oeqA1 TYR 29 H 0.04 0.60 0.12 -0.55 8.29 8.50 2oeqA1 TYR 29 HA -0.16 0.00 0.45 -0.75 4.56 4.11 2oeqA1 TYR 29 HB2 -0.12 0.03 0.15 -0.04 3.06 3.07 2oeqA1 TYR 29 HB3 -0.14 0.04 0.19 -0.04 2.98 3.03 2oeqA1 TYR 29 HD2 -0.22 0.00 0.07 -0.04 7.15 6.96 2oeqA1 TYR 29 HE2 -0.52 -0.01 -0.01 -0.04 6.85 6.27 2oeqA1 GLU 30 H -0.08 0.62 -0.13 -0.55 8.60 8.47 2oeqA1 GLU 30 HA -0.39 -0.04 0.35 -0.75 4.29 3.46 2oeqA1 GLU 30 HB2 -0.10 0.19 0.14 -0.04 2.09 2.28 2oeqA1 GLU 30 HB3 -0.13 -0.05 -0.04 -0.04 1.99 1.73 2oeqA1 GLU 30 HG2 -0.14 0.01 -0.01 -0.04 2.34 2.16 2oeqA1 GLU 30 HG3 -0.09 -0.02 -0.03 -0.04 2.34 2.16 2oeqA1 ASP 31 H -0.10 0.66 0.00 -0.55 8.40 8.42 2oeqA1 ASP 31 HA -0.09 -0.06 0.32 -0.75 4.63 4.05 2oeqA1 ASP 31 HB2 -0.05 0.17 0.20 -0.04 2.71 2.99 2oeqA1 ASP 31 HB3 -0.05 -0.09 -0.03 -0.04 2.70 2.49 2oeqA1 VAL 32 H -0.14 0.52 -0.36 -0.55 8.24 7.70 2oeqA1 VAL 32 HA -0.09 -0.11 0.45 -0.75 4.13 3.63 2oeqA1 VAL 32 HB -0.15 0.20 0.16 -0.04 2.12 2.30 2oeqA1 VAL 32 HG13 -0.20 -0.03 -0.28 -0.04 0.97 0.43 2oeqA1 VAL 32 HG23 0.02 -0.03 -0.18 -0.04 0.95 0.73 2oeqA1 ARG 33 H -0.61 0.72 0.14 -0.55 8.46 8.16 2oeqA1 ARG 33 HA -1.52 -0.02 0.34 -0.75 4.34 2.38 2oeqA1 ARG 33 HB2 -1.07 0.14 0.11 -0.04 1.90 1.04 2oeqA1 ARG 33 HB3 -0.55 -0.02 -0.01 -0.04 1.80 1.17 2oeqA1 ARG 33 HG2 -0.59 -0.03 0.03 -0.04 1.67 1.04 2oeqA1 ARG 33 HG3 -1.46 -0.00 0.04 -0.04 1.67 0.20 2oeqA1 ARG 33 HD2 -0.94 0.01 -0.06 -0.04 3.22 2.19 2oeqA1 ARG 33 HD3 -0.36 -0.03 -0.04 -0.04 3.22 2.74 2oeqA1 ARG 34 H -0.24 0.68 -0.37 -0.55 8.46 7.97 2oeqA1 ARG 34 HA -0.09 0.05 0.51 -0.75 4.34 4.05 2oeqA1 ARG 34 HB2 -0.10 0.12 -0.02 -0.04 1.90 1.86 2oeqA1 ARG 34 HB3 -0.07 -0.11 0.08 -0.04 1.80 1.66 2oeqA1 ARG 34 HG2 -0.11 -0.04 -0.04 -0.04 1.67 1.44 2oeqA1 ARG 34 HG3 -0.16 0.09 -0.07 -0.04 1.67 1.50 2oeqA1 ARG 34 HD2 -0.08 -0.03 -0.06 -0.04 3.22 3.00 2oeqA1 ARG 34 HD3 -0.07 -0.00 -0.06 -0.04 3.22 3.04 2oeqA1 ASP 35 H -0.08 0.61 -0.24 -0.55 8.40 8.14 2oeqA1 ASP 35 HA -0.01 0.09 0.96 -0.75 4.63 4.92 2oeqA1 ASP 35 HB2 -0.02 0.06 0.09 -0.04 2.71 2.79 2oeqA1 ASP 35 HB3 -0.02 0.15 0.27 -0.04 2.70 3.06 2oeqA1 GLU 36 H 0.01 0.23 0.09 -0.55 8.60 8.39 2oeqA1 GLU 36 HA 0.05 0.12 0.24 -0.75 4.29 3.94 2oeqA1 GLU 36 HB2 0.02 0.03 0.04 -0.04 2.09 2.13 2oeqA1 GLU 36 HB3 0.01 0.05 0.14 -0.04 1.99 2.15 2oeqA1 GLU 36 HG2 0.01 -0.05 0.12 -0.04 2.34 2.38 2oeqA1 GLU 36 HG3 0.01 0.00 0.02 -0.04 2.34 2.33 2oeqA1 THR 37 H 0.02 0.01 -0.22 -0.55 8.28 7.54 2oeqA1 THR 37 HA 0.03 0.05 0.35 -0.75 4.39 4.06 2oeqA1 THR 37 HB 0.02 -0.09 0.13 -0.04 4.32 4.34 2oeqA1 THR 37 HG23 0.02 0.01 -0.07 -0.04 1.22 1.15 2oeqA1 ALA 38 H 0.04 0.05 0.01 -0.55 8.40 7.95 2oeqA1 ALA 38 HA 0.08 0.04 0.53 -0.75 4.34 4.23 2oeqA1 ALA 38 HB3 0.04 0.01 0.14 -0.04 1.41 1.55 2oeqA1 TYR 39 H 0.14 0.63 -0.11 -0.55 8.29 8.41 2oeqA1 TYR 39 HA -0.03 -0.01 0.30 -0.75 4.56 4.06 2oeqA1 TYR 39 HB2 -0.10 0.28 -0.02 -0.04 3.06 3.18 2oeqA1 TYR 39 HB3 -0.04 -0.00 -0.10 -0.04 2.98 2.80 2oeqA1 TYR 39 HD2 -0.12 0.07 0.04 -0.04 7.15 7.10 2oeqA1 TYR 39 HE2 -0.15 -0.03 0.00 -0.04 6.85 6.63 2oeqA1 ARG 40 H 0.12 0.25 -0.97 -0.55 8.46 7.30 2oeqA1 ARG 40 HA 0.00 0.04 0.55 -0.75 4.34 4.18 2oeqA1 ARG 40 HB2 0.03 0.08 0.12 -0.04 1.90 2.08 2oeqA1 ARG 40 HB3 0.05 0.28 0.26 -0.04 1.80 2.34 2oeqA1 ARG 40 HG2 0.02 -0.07 0.11 -0.04 1.67 1.69 2oeqA1 ARG 40 HG3 0.00 -0.05 0.08 -0.04 1.67 1.67 2oeqA1 ARG 40 HD2 0.02 0.01 0.07 -0.04 3.22 3.28 2oeqA1 ARG 40 HD3 0.01 -0.07 0.04 -0.04 3.22 3.16 2oeqA1 PHE 42 HA 0.07 -0.07 0.39 -0.75 4.62 4.26 2oeqA1 PHE 42 HB2 0.13 0.00 0.07 -0.04 3.15 3.32 2oeqA1 PHE 42 HB3 0.26 0.01 -0.11 -0.04 3.06 3.19 2oeqA1 PHE 42 HD2 0.18 0.04 -0.14 -0.04 7.28 7.31 2oeqA1 PHE 42 HE2 0.13 0.01 -0.04 -0.04 7.38 7.43 2oeqA1 PHE 42 HZ 0.02 0.00 -0.03 -0.04 7.32 7.26 2oeqA1 ALA 43 H 0.39 0.41 -0.60 -0.55 8.40 8.05 2oeqA1 ALA 43 HA 0.15 -0.04 0.39 -0.75 4.34 4.08 2oeqA1 ALA 43 HB3 0.03 0.03 0.15 -0.04 1.41 1.58 2oeqA1 ASN 44 H 0.05 0.59 -0.08 -0.55 8.53 8.55 2oeqA1 ASN 44 HA -0.00 0.01 0.41 -0.75 4.76 4.42 2oeqA1 ASN 44 HB2 0.01 0.02 0.06 -0.04 2.88 2.93 2oeqA1 ASN 44 HB3 0.02 0.02 -0.04 -0.04 2.79 2.76 2oeqA1 ASN 44 HD21 0.00 -0.03 -0.07 -0.04 7.03 6.89 2oeqA1 ASN 44 HD22 0.01 0.05 -0.07 -0.04 7.74 7.70 2oeqA1 VAL 45 H -0.03 0.22 -0.14 -0.55 8.24 7.75 2oeqA1 VAL 45 HA -0.04 0.01 0.38 -0.75 4.13 3.73 2oeqA1 VAL 45 HB -0.15 0.09 0.15 -0.04 2.12 2.16 2oeqA1 VAL 45 HG13 -0.06 -0.00 -0.07 -0.04 0.97 0.80 2oeqA1 VAL 45 HG23 -0.01 0.01 0.07 -0.04 0.95 0.98 2oeqA1 ARG 46 H -0.24 0.75 -0.06 -0.55 8.46 8.36 2oeqA1 ARG 46 HA -0.18 -0.03 0.35 -0.75 4.34 3.72 2oeqA1 ARG 46 HB2 -0.57 0.02 0.06 -0.04 1.90 1.37 2oeqA1 ARG 46 HB3 -0.16 0.15 0.16 -0.04 1.80 1.90 2oeqA1 ARG 46 HG2 -0.06 -0.04 -0.29 -0.04 1.67 1.24 2oeqA1 ARG 46 HG3 -0.13 -0.04 0.01 -0.04 1.67 1.47 2oeqA1 ARG 46 HD2 0.07 -0.04 -0.03 -0.04 3.22 3.18 2oeqA1 ARG 46 HD3 0.12 0.01 -0.04 -0.04 3.22 3.28 2oeqA1 ASP 47 H -0.05 0.61 -0.26 -0.55 8.40 8.14 2oeqA1 ASP 47 HA -0.02 -0.01 0.53 -0.75 4.63 4.38 2oeqA1 ASP 47 HB2 -0.02 0.17 0.25 -0.04 2.71 3.07 2oeqA1 ASP 47 HB3 -0.01 -0.09 0.04 -0.04 2.70 2.59 2oeqA1 ILE 48 H -0.03 0.64 0.07 -0.55 8.25 8.38 2oeqA1 ILE 48 HA -0.01 -0.01 0.42 -0.75 4.18 3.83 2oeqA1 ILE 48 HB -0.01 -0.09 0.08 -0.04 1.89 1.83 2oeqA1 ILE 48 HG12 -0.01 -0.00 0.01 -0.04 1.49 1.44 2oeqA1 ILE 48 HG13 -0.02 0.19 0.02 -0.04 1.21 1.35 2oeqA1 ILE 48 HG23 -0.01 0.09 0.03 -0.04 0.93 1.00 2oeqA1 ILE 48 HD13 -0.01 -0.04 -0.19 -0.04 0.88 0.60 2oeqA1 GLN 49 H -0.04 0.69 -0.20 -0.55 8.47 8.38 2oeqA1 GLN 49 HA -0.00 0.00 0.42 -0.75 4.36 4.03 2oeqA1 GLN 49 HB2 -0.06 0.11 0.11 -0.04 2.15 2.27 2oeqA1 GLN 49 HB3 -0.02 -0.05 -0.03 -0.04 2.02 1.88 2oeqA1 GLN 49 HG2 -0.05 0.16 -0.04 -0.04 2.40 2.43 2oeqA1 GLN 49 HG3 -0.05 -0.02 -0.09 -0.04 2.39 2.19 2oeqA1 GLN 49 HE21 -0.01 -0.03 -0.09 -0.04 6.97 6.80 2oeqA1 GLN 49 HE22 -0.02 0.05 -0.08 -0.04 7.69 7.59 2oeqA1 LEU 50 H -0.03 0.65 -0.01 -0.55 8.37 8.44 2oeqA1 LEU 50 HA -0.01 0.01 0.48 -0.75 4.35 4.07 2oeqA1 LEU 50 HB2 -0.03 0.23 0.25 -0.04 1.64 2.05 2oeqA1 LEU 50 HB3 -0.02 -0.03 -0.04 -0.04 1.64 1.51 2oeqA1 LEU 50 HG -0.07 -0.03 0.05 -0.04 1.64 1.56 2oeqA1 LEU 50 HD13 -0.03 0.02 -0.00 -0.04 0.93 0.88 2oeqA1 LEU 50 HD23 -0.06 -0.02 0.01 -0.04 0.89 0.78 2oeqA1 ARG 51 H -0.00 0.58 -0.24 -0.55 8.46 8.25 2oeqA1 ARG 51 HA 0.01 -0.01 0.41 -0.75 4.34 3.99 2oeqA1 ARG 51 HB2 0.00 0.01 0.12 -0.04 1.90 1.99 2oeqA1 ARG 51 HB3 0.00 0.13 0.18 -0.04 1.80 2.07 2oeqA1 ARG 51 HG2 0.01 -0.00 -0.26 -0.04 1.67 1.37 2oeqA1 ARG 51 HG3 0.00 -0.05 0.04 -0.04 1.67 1.63 2oeqA1 ARG 51 HD2 -0.00 -0.03 -0.01 -0.04 3.22 3.14 2oeqA1 ARG 51 HD3 -0.00 0.02 0.00 -0.04 3.22 3.20 2oeqA1 LEU 52 H 0.02 0.45 -0.28 -0.55 8.37 8.01 2oeqA1 LEU 52 HA 0.01 0.01 0.47 -0.75 4.35 4.09 2oeqA1 LEU 52 HB2 0.02 0.13 0.18 -0.04 1.64 1.93 2oeqA1 LEU 52 HB3 0.00 -0.05 -0.05 -0.04 1.64 1.50 2oeqA1 LEU 52 HG 0.00 0.15 0.03 -0.04 1.64 1.79 2oeqA1 LEU 52 HD13 -0.00 -0.02 -0.06 -0.04 0.93 0.81 2oeqA1 LEU 52 HD23 -0.00 -0.04 -0.08 -0.04 0.89 0.73 2oeqA1 HIS 53 H 0.11 0.62 0.01 -0.55 8.41 8.61 2oeqA1 HIS 53 HA -0.01 -0.02 0.33 -0.75 4.63 4.18 2oeqA1 HIS 53 HB2 -0.01 0.04 0.14 -0.04 3.26 3.39 2oeqA1 HIS 53 HB3 -0.01 0.08 0.17 -0.04 3.20 3.39 2oeqA1 HIS 53 HD2 -0.01 -0.01 -0.00 -0.04 6.97 6.90 2oeqA1 HIS 53 HE1 -0.00 -0.01 -0.05 -0.04 7.75 7.64 2oeqA1 GLU 54 H 0.12 0.51 -0.35 -0.55 8.60 8.33 2oeqA1 GLU 54 HA 0.14 0.01 0.33 -0.75 4.29 4.02 2oeqA1 GLU 54 HB2 0.04 0.03 0.10 -0.04 2.09 2.21 2oeqA1 GLU 54 HB3 0.04 0.08 0.11 -0.04 1.99 2.18 2oeqA1 GLU 54 HG2 0.03 0.02 -0.24 -0.04 2.34 2.11 2oeqA1 GLU 54 HG3 0.03 -0.04 0.01 -0.04 2.34 2.31 2oeqA1 LYS 55 H 0.03 0.41 -0.07 -0.55 8.42 8.23 2oeqA1 LYS 55 HA 0.01 -0.06 0.38 -0.75 4.32 3.90 2oeqA1 LYS 55 HB2 0.00 0.08 0.08 -0.04 1.87 1.99 2oeqA1 LYS 55 HB3 0.00 -0.05 -0.07 -0.04 1.79 1.63 2oeqA1 LYS 55 HG2 0.01 -0.10 0.07 -0.04 1.46 1.39 2oeqA1 LYS 55 HG3 0.01 0.45 0.20 -0.04 1.46 2.09 2oeqA1 LYS 55 HD2 0.00 -0.08 -0.01 -0.04 1.69 1.56 2oeqA1 LYS 55 HD3 0.00 -0.04 -0.01 -0.04 1.68 1.59 2oeqA1 LYS 55 HE2 0.00 0.19 -0.02 -0.04 2.99 3.12 2oeqA1 LYS 55 HE3 0.00 -0.06 0.02 -0.04 2.99 2.91 2oeqA1 GLN 56 H -0.00 0.54 -0.42 -0.55 8.47 8.04 2oeqA1 GLN 56 HA -0.03 0.01 0.22 -0.75 4.36 3.81 2oeqA1 GLN 56 HB2 -0.06 -0.02 0.00 -0.04 2.15 2.04 2oeqA1 GLN 56 HB3 -0.14 0.21 0.16 -0.04 2.02 2.21 2oeqA1 GLN 56 HG2 -0.10 -0.02 0.09 -0.04 2.40 2.33 2oeqA1 GLN 56 HG3 -0.05 -0.03 0.05 -0.04 2.39 2.32 2oeqA1 GLN 56 HE21 -0.06 -0.04 -0.01 -0.04 6.97 6.82 2oeqA1 GLN 56 HE22 -0.06 -0.02 0.01 -0.04 7.69 7.58 2oeqA1 ARG 58 HA 0.01 -0.11 0.34 -0.75 4.34 3.82 2oeqA1 ARG 58 HB2 0.01 -0.10 0.19 -0.04 1.90 1.95 2oeqA1 ARG 58 HB3 0.01 -0.04 0.16 -0.04 1.80 1.89 2oeqA1 ARG 58 HG2 0.01 0.19 0.07 -0.04 1.67 1.90 2oeqA1 ARG 58 HG3 0.01 -0.05 -0.00 -0.04 1.67 1.58 2oeqA1 ARG 58 HD2 0.01 -0.04 0.05 -0.04 3.22 3.19 2oeqA1 ARG 58 HD3 0.01 -0.02 0.02 -0.04 3.22 3.19 2oeqA1 GLY 59 H -0.01 0.66 -1.65 -0.55 8.43 6.88 2oeqA1 GLY 59 HA2 -0.01 0.01 0.34 -0.51 4.01 3.84 2oeqA1 GLY 59 HA3 -0.01 -0.12 0.36 -0.51 4.01 3.73 2oeqA1 ALA 60 H -0.00 0.48 -0.47 -0.55 8.40 7.86 2oeqA1 ALA 60 HA -0.00 -0.07 0.34 -0.75 4.34 3.86 2oeqA1 ALA 60 HB3 0.00 -0.03 0.05 -0.04 1.41 1.39 2oeqA1 ALA 61 H -0.00 0.02 0.16 -0.55 8.40 8.03 2oeqA1 ALA 61 HA -0.01 0.12 0.49 -0.75 4.34 4.19 2oeqA1 ALA 61 HB3 -0.00 -0.02 0.08 -0.04 1.41 1.42 2oeqA1 ILE 62 H -0.01 0.18 -0.01 -0.55 8.25 7.87 2oeqA1 ILE 62 HA -0.00 0.11 0.78 -0.75 4.18 4.31 2oeqA1 ILE 62 HB -0.01 0.00 0.08 -0.04 1.89 1.93 2oeqA1 ILE 62 HG12 -0.00 0.02 -0.16 -0.04 1.49 1.31 2oeqA1 ILE 62 HG13 -0.01 0.15 -0.79 -0.04 1.21 0.53 2oeqA1 ILE 62 HG23 -0.01 -0.02 -0.08 -0.04 0.93 0.78 2oeqA1 ILE 62 HD13 -0.01 -0.01 -0.13 -0.04 0.88 0.69 2oeqA1 LEU 63 H -0.00 0.12 0.03 -0.55 8.37 7.98 2oeqA1 LEU 63 HA -0.00 0.17 0.48 -0.75 4.35 4.24 2oeqA1 LEU 63 HB2 -0.00 0.03 0.14 -0.04 1.64 1.76 2oeqA1 LEU 63 HB3 -0.00 0.06 0.11 -0.04 1.64 1.76 2oeqA1 LEU 63 HG -0.00 -0.19 0.01 -0.04 1.64 1.42 2oeqA1 LEU 63 HD13 -0.00 0.02 0.02 -0.04 0.93 0.92 2oeqA1 LEU 63 HD23 -0.00 0.02 0.05 -0.04 0.89 0.92 2oeqA1 PRO 64 HA -0.00 0.07 0.35 -0.51 4.44 4.35 2oeqA1 PRO 64 HB2 -0.00 0.01 0.00 -0.04 2.28 2.25 2oeqA1 PRO 64 HB3 -0.00 0.07 0.06 -0.04 2.02 2.11 2oeqA1 PRO 64 HG2 -0.00 0.06 0.08 -0.04 2.03 2.13 2oeqA1 PRO 64 HG3 -0.00 0.10 0.10 -0.04 2.03 2.19 2oeqA1 PRO 64 HD2 -0.00 0.08 0.20 -0.04 3.68 3.91 2oeqA1 PRO 64 HD3 -0.00 0.17 0.26 -0.04 3.65 4.04 2oeqA1 ASP 65 H -0.00 0.07 -0.46 -0.55 8.40 7.46 2oeqA1 ASP 65 HA -0.00 0.07 0.34 -0.75 4.63 4.28 2oeqA1 ASP 65 HB2 -0.00 -0.04 0.04 -0.04 2.71 2.66 2oeqA1 ASP 65 HB3 -0.00 0.06 0.01 -0.04 2.70 2.73 2oeqA1 GLU 66 H -0.00 0.19 -0.10 -0.55 8.60 8.14 2oeqA1 GLU 66 HA -0.00 0.00 0.33 -0.75 4.29 3.86 2oeqA1 GLU 66 HB2 -0.00 0.13 0.06 -0.04 2.09 2.24 2oeqA1 GLU 66 HB3 -0.00 0.04 -0.02 -0.04 1.99 1.96 2oeqA1 GLU 66 HG2 -0.00 -0.01 0.04 -0.04 2.34 2.33 2oeqA1 GLU 66 HG3 -0.00 -0.09 0.09 -0.04 2.34 2.29 2oeqA1 ILE 67 H -0.00 0.23 -0.16 -0.55 8.25 7.77 2oeqA1 ILE 67 HA -0.00 0.03 0.27 -0.75 4.18 3.72 2oeqA1 ILE 67 HB -0.01 0.02 0.07 -0.04 1.89 1.93 2oeqA1 ILE 67 HG12 -0.01 -0.01 -0.03 -0.04 1.49 1.40 2oeqA1 ILE 67 HG13 -0.00 0.09 -0.21 -0.04 1.21 1.05 2oeqA1 ILE 67 HG23 -0.01 0.01 -0.04 -0.04 0.93 0.85 2oeqA1 ILE 67 HD13 -0.00 -0.02 -0.06 -0.04 0.88 0.75 2oeqA1 GLU 68 H -0.00 0.56 -0.47 -0.55 8.60 8.14 2oeqA1 GLU 68 HA -0.00 -0.00 0.43 -0.75 4.29 3.96 2oeqA1 GLU 68 HB2 -0.00 0.29 0.29 -0.04 2.09 2.63 2oeqA1 GLU 68 HB3 -0.00 -0.10 0.03 -0.04 1.99 1.87 2oeqA1 GLU 68 HG2 -0.00 -0.07 0.01 -0.04 2.34 2.24 2oeqA1 GLU 68 HG3 -0.00 0.28 0.06 -0.04 2.34 2.63 2oeqA1 GLN 69 H -0.00 0.47 0.09 -0.55 8.47 8.49 2oeqA1 GLN 69 HA -0.00 -0.01 0.39 -0.75 4.36 3.99 2oeqA1 GLN 69 HB2 -0.00 -0.04 0.09 -0.04 2.15 2.16 2oeqA1 GLN 69 HB3 -0.00 0.07 0.14 -0.04 2.02 2.19 2oeqA1 GLN 69 HG2 -0.00 0.02 -0.37 -0.04 2.40 2.01 2oeqA1 GLN 69 HG3 -0.00 -0.04 0.02 -0.04 2.39 2.33 2oeqA1 GLN 69 HE21 -0.00 -0.00 -0.03 -0.04 6.97 6.90 2oeqA1 GLN 69 HE22 -0.00 -0.01 -0.02 -0.04 7.69 7.61 2oeqA1 ALA 70 H -0.00 0.60 -0.10 -0.55 8.40 8.35 2oeqA1 ALA 70 HA -0.01 -0.04 0.33 -0.75 4.34 3.86 2oeqA1 ALA 70 HB3 -0.01 0.05 0.04 -0.04 1.41 1.45 2oeqA1 GLN 71 H -0.00 0.63 -0.12 -0.55 8.47 8.43 2oeqA1 GLN 71 HA -0.00 -0.00 0.38 -0.75 4.36 3.98 2oeqA1 GLN 71 HB2 -0.00 0.12 0.19 -0.04 2.15 2.42 2oeqA1 GLN 71 HB3 -0.00 -0.05 0.02 -0.04 2.02 1.94 2oeqA1 GLN 71 HG2 -0.00 -0.02 0.05 -0.04 2.40 2.38 2oeqA1 GLN 71 HG3 -0.00 -0.02 0.05 -0.04 2.39 2.38 2oeqA1 GLN 71 HE21 -0.00 -0.07 -0.02 -0.04 6.97 6.84 2oeqA1 GLN 71 HE22 -0.00 0.04 0.00 -0.04 7.69 7.69 2oeqA1 LYS 72 H -0.00 0.42 -0.34 -0.55 8.42 7.94 2oeqA1 LYS 72 HA 0.00 -0.04 0.45 -0.75 4.32 3.97 2oeqA1 LYS 72 HB2 -0.00 0.03 0.13 -0.04 1.87 1.98 2oeqA1 LYS 72 HB3 -0.00 0.06 0.29 -0.04 1.79 2.10 2oeqA1 LYS 72 HG2 0.00 -0.03 0.00 -0.04 1.46 1.39 2oeqA1 LYS 72 HG3 0.00 -0.07 -0.01 -0.04 1.46 1.34 2oeqA1 LYS 72 HD2 0.00 -0.01 -0.09 -0.04 1.69 1.55 2oeqA1 LYS 72 HD3 0.00 -0.01 -0.47 -0.04 1.68 1.16 2oeqA1 LYS 72 HE2 0.00 -0.03 -0.04 -0.04 2.99 2.88 2oeqA1 LYS 72 HE3 0.00 -0.02 -0.07 -0.04 2.99 2.86 2oeqA1 ALA 73 H -0.00 0.64 0.07 -0.55 8.40 8.57 2oeqA1 ALA 73 HA 0.00 -0.08 0.18 -0.75 4.34 3.69 2oeqA1 ALA 73 HB3 -0.00 0.01 0.08 -0.04 1.41 1.46 2oeqA1 ALA 75 HA 0.01 -0.11 0.33 -0.75 4.34 3.81 2oeqA1 ALA 75 HB3 0.00 -0.01 0.10 -0.04 1.41 1.47 2oeqA1 LEU 76 H 0.01 0.63 -0.75 -0.55 8.37 7.72 2oeqA1 LEU 76 HA 0.01 -0.03 0.35 -0.75 4.35 3.93 2oeqA1 LEU 76 HB2 0.01 0.13 0.03 -0.04 1.64 1.76 2oeqA1 LEU 76 HB3 0.02 -0.06 -0.08 -0.04 1.64 1.47 2oeqA1 LEU 76 HG 0.01 0.03 -0.09 -0.04 1.64 1.54 2oeqA1 LEU 76 HD13 0.01 -0.03 -0.04 -0.04 0.93 0.84 2oeqA1 LEU 76 HD23 0.01 -0.02 -0.00 -0.04 0.89 0.84 2oeqA1 ALA 77 H 0.01 0.52 0.46 -0.55 8.40 8.85 2oeqA1 ALA 77 HA 0.04 0.00 0.57 -0.75 4.34 4.20 2oeqA1 ALA 77 HB3 0.02 0.01 0.06 -0.04 1.41 1.46 2oeqA1 GLN 78 H 0.02 0.17 -0.09 -0.55 8.47 8.03 2oeqA1 GLN 78 HA 0.02 0.02 0.25 -0.75 4.36 3.89 2oeqA1 GLN 78 HB2 0.01 -0.02 0.13 -0.04 2.15 2.23 2oeqA1 GLN 78 HB3 0.01 0.08 0.06 -0.04 2.02 2.13 2oeqA1 GLN 78 HG2 0.01 0.03 0.08 -0.04 2.40 2.48 2oeqA1 GLN 78 HG3 0.01 -0.03 0.06 -0.04 2.39 2.39 2oeqA1 GLN 78 HE21 0.01 -0.06 0.02 -0.04 6.97 6.91 2oeqA1 GLN 78 HE22 0.01 0.04 0.02 -0.04 7.69 7.73 2oeqA1 GLN 79 H 0.02 0.12 -1.98 -0.55 8.47 6.08 2oeqA1 GLN 79 HA 0.01 0.04 0.64 -0.75 4.36 4.30 2oeqA1 GLN 79 HB2 0.01 0.04 0.08 -0.04 2.15 2.25 2oeqA1 GLN 79 HB3 0.02 0.34 0.25 -0.04 2.02 2.59 2oeqA1 GLN 79 HG2 0.01 -0.11 -0.11 -0.04 2.40 2.16 2oeqA1 GLN 79 HG3 0.01 -0.05 0.03 -0.04 2.39 2.34 2oeqA1 GLN 79 HE21 0.01 -0.05 -0.01 -0.04 6.97 6.87 2oeqA1 GLN 79 HE22 0.01 -0.01 -0.02 -0.04 7.69 7.63 2oeqA1 ASN 80 H 0.03 0.39 0.22 -0.55 8.53 8.63 2oeqA1 ASN 80 HA 0.02 -0.01 0.67 -0.75 4.76 4.69 2oeqA1 ASN 80 HB2 0.03 -0.00 0.14 -0.04 2.88 3.01 2oeqA1 ASN 80 HB3 0.04 0.19 0.29 -0.04 2.79 3.27 2oeqA1 ASN 80 HD21 0.05 -0.08 0.13 -0.04 7.03 7.09 2oeqA1 ASN 80 HD22 0.05 0.14 0.07 -0.04 7.74 7.96 2oeqA1 GLU 81 H 0.01 0.17 0.22 -0.55 8.60 8.46 2oeqA1 GLU 81 HA 0.01 0.14 0.33 -0.75 4.29 4.02 2oeqA1 GLU 81 HB2 0.01 -0.03 0.21 -0.04 2.09 2.23 2oeqA1 GLU 81 HB3 0.01 0.01 -0.02 -0.04 1.99 1.95 2oeqA1 GLU 81 HG2 0.00 -0.01 0.05 -0.04 2.34 2.34 2oeqA1 GLU 81 HG3 0.01 0.01 0.05 -0.04 2.34 2.37 2oeqA1 LYS 82 H 0.01 0.06 -0.10 -0.55 8.42 7.84 2oeqA1 LYS 82 HA 0.00 0.10 0.50 -0.75 4.32 4.17 2oeqA1 LYS 82 HB2 0.01 -0.05 0.05 -0.04 1.87 1.84 2oeqA1 LYS 82 HB3 -0.01 0.07 -0.12 -0.04 1.79 1.68 2oeqA1 LYS 82 HG2 -0.01 0.03 -0.00 -0.04 1.46 1.43 2oeqA1 LYS 82 HG3 -0.00 -0.08 0.04 -0.04 1.46 1.38 2oeqA1 LYS 82 HD2 -0.01 -0.06 0.00 -0.04 1.69 1.58 2oeqA1 LYS 82 HD3 -0.03 0.13 -0.17 -0.04 1.68 1.57 2oeqA1 LYS 82 HE2 -0.02 -0.01 0.00 -0.04 2.99 2.92 2oeqA1 LYS 82 HE3 -0.01 -0.06 0.02 -0.04 2.99 2.90 2oeqA1 LEU 83 H 0.04 0.12 -0.11 -0.55 8.37 7.87 2oeqA1 LEU 83 HA 0.09 0.05 0.50 -0.75 4.35 4.24 2oeqA1 LEU 83 HB2 0.08 -0.12 0.20 -0.04 1.64 1.76 2oeqA1 LEU 83 HB3 0.07 0.21 0.03 -0.04 1.64 1.91 2oeqA1 LEU 83 HG 0.21 0.12 0.15 -0.04 1.64 2.08 2oeqA1 LEU 83 HD13 0.09 -0.02 0.07 -0.04 0.93 1.03 2oeqA1 LEU 83 HD23 0.22 -0.01 0.12 -0.04 0.89 1.18 2oeqA1 ALA 84 H 0.03 0.31 -0.37 -0.55 8.40 7.83 2oeqA1 ALA 84 HA 0.03 0.06 0.36 -0.75 4.34 4.03 2oeqA1 ALA 84 HB3 0.02 0.03 -0.04 -0.04 1.41 1.38 2oeqA1 ARG 85 H 0.02 0.32 -0.05 -0.55 8.46 8.20 2oeqA1 ARG 85 HA 0.01 0.04 0.37 -0.75 4.34 4.01 2oeqA1 ARG 85 HB2 0.01 -0.01 0.11 -0.04 1.90 1.97 2oeqA1 ARG 85 HB3 0.01 0.05 0.07 -0.04 1.80 1.88 2oeqA1 ARG 85 HG2 -0.00 0.00 -0.14 -0.04 1.67 1.49 2oeqA1 ARG 85 HG3 0.00 -0.02 0.05 -0.04 1.67 1.66 2oeqA1 ARG 85 HD2 -0.00 -0.03 -0.04 -0.04 3.22 3.11 2oeqA1 ARG 85 HD3 0.00 -0.02 -0.01 -0.04 3.22 3.16 2oeqA1 LEU 86 H 0.03 0.28 -0.48 -0.55 8.37 7.65 2oeqA1 LEU 86 HA 0.02 -0.02 0.19 -0.75 4.35 3.78 2oeqA1 LEU 86 HB2 0.06 0.08 0.04 -0.04 1.64 1.78 2oeqA1 LEU 86 HB3 0.10 0.21 0.11 -0.04 1.64 2.03 2oeqA1 LEU 86 HG 0.11 -0.03 0.06 -0.04 1.64 1.74 2oeqA1 LEU 86 HD13 0.03 -0.02 -0.15 -0.04 0.93 0.75 2oeqA1 LEU 86 HD23 0.25 0.00 0.03 -0.04 0.89 1.12 2oeqA1 ALA 88 HA 0.01 -0.12 0.37 -0.75 4.34 3.84 2oeqA1 ALA 88 HB3 0.01 -0.02 0.06 -0.04 1.41 1.42 2oeqA1 LEU 89 H 0.01 1.08 -0.40 -0.55 8.37 8.51 2oeqA1 LEU 89 HA 0.01 -0.08 0.46 -0.75 4.35 3.99 2oeqA1 LEU 89 HB2 -0.01 0.13 0.13 -0.04 1.64 1.84 2oeqA1 LEU 89 HB3 -0.02 -0.10 0.01 -0.04 1.64 1.49 2oeqA1 LEU 89 HG -0.00 0.15 0.01 -0.04 1.64 1.76 2oeqA1 LEU 89 HD13 -0.02 -0.03 -0.18 -0.04 0.93 0.66 2oeqA1 LEU 89 HD23 0.00 -0.04 -0.03 -0.04 0.89 0.79 2oeqA1 GLU 90 H 0.01 0.94 0.31 -0.55 8.60 9.31 2oeqA1 GLU 90 HA -0.01 0.00 0.45 -0.75 4.29 3.99 2oeqA1 GLU 90 HB2 0.00 0.09 0.14 -0.04 2.09 2.28 2oeqA1 GLU 90 HB3 0.01 -0.03 -0.02 -0.04 1.99 1.91 2oeqA1 GLU 90 HG2 -0.02 -0.04 0.05 -0.04 2.34 2.30 2oeqA1 GLU 90 HG3 -0.01 -0.04 -0.01 -0.04 2.34 2.23 2oeqA1 GLN 91 H 0.01 0.20 -0.25 -0.55 8.47 7.88 2oeqA1 GLN 91 HA 0.01 0.02 0.48 -0.75 4.36 4.12 2oeqA1 GLN 91 HB2 0.01 -0.01 0.06 -0.04 2.15 2.17 2oeqA1 GLN 91 HB3 0.01 0.12 0.11 -0.04 2.02 2.22 2oeqA1 GLN 91 HG2 0.01 -0.05 -0.15 -0.04 2.40 2.17 2oeqA1 GLN 91 HG3 0.01 -0.03 0.02 -0.04 2.39 2.35 2oeqA1 GLN 91 HE21 0.00 -0.01 -0.02 -0.04 6.97 6.90 2oeqA1 GLN 91 HE22 0.01 -0.04 -0.04 -0.04 7.69 7.58 2oeqA1 GLN 92 H 0.01 0.49 -0.11 -0.55 8.47 8.33 2oeqA1 GLN 92 HA 0.02 -0.03 0.28 -0.75 4.36 3.86 2oeqA1 GLN 92 HB2 0.01 -0.09 0.10 -0.04 2.15 2.13 2oeqA1 GLN 92 HB3 0.01 0.21 0.16 -0.04 2.02 2.35 2oeqA1 GLN 92 HG2 0.02 -0.03 0.08 -0.04 2.40 2.43 2oeqA1 GLN 92 HG3 0.02 0.17 0.12 -0.04 2.39 2.66 2oeqA1 GLN 92 HE21 0.02 -0.05 0.02 -0.04 6.97 6.92 2oeqA1 GLN 92 HE22 0.02 0.02 0.02 -0.04 7.69 7.71 2oeqA1 SER 94 HA 0.03 -0.13 0.34 -0.75 4.49 3.98 2oeqA1 SER 94 HB2 0.02 0.01 0.14 -0.04 3.95 4.07 2oeqA1 SER 94 HB3 0.02 0.05 0.27 -0.04 3.93 4.23 2oeqA1 ILE 95 H 0.02 0.94 -0.14 -0.55 8.25 8.52 2oeqA1 ILE 95 HA 0.01 0.11 0.61 -0.75 4.18 4.15 2oeqA1 ILE 95 HB 0.01 -0.06 0.10 -0.04 1.89 1.89 2oeqA1 ILE 95 HG12 0.01 0.10 -0.00 -0.04 1.49 1.56 2oeqA1 ILE 95 HG13 0.01 -0.07 -0.44 -0.04 1.21 0.68 2oeqA1 ILE 95 HG23 0.01 0.08 0.00 -0.04 0.93 0.98 2oeqA1 ILE 95 HD13 0.01 -0.02 -0.04 -0.04 0.88 0.78 2oeqA1 THR 96 H 0.02 0.54 0.14 -0.55 8.28 8.43 2oeqA1 THR 96 HA 0.01 0.04 0.48 -0.75 4.39 4.17 2oeqA1 THR 96 HB 0.03 0.04 0.14 -0.04 4.32 4.48 2oeqA1 THR 96 HG23 0.02 -0.04 -0.04 -0.04 1.22 1.12 2oeqA1 ILE 97 H 0.02 0.30 -0.09 -0.55 8.25 7.93 2oeqA1 ILE 97 HA -0.00 0.06 0.52 -0.75 4.18 4.00 2oeqA1 ILE 97 HB -0.01 -0.04 0.11 -0.04 1.89 1.91 2oeqA1 ILE 97 HG12 0.02 0.03 0.02 -0.04 1.49 1.53 2oeqA1 ILE 97 HG13 0.02 0.14 0.05 -0.04 1.21 1.38 2oeqA1 ILE 97 HG23 0.02 0.02 -0.00 -0.04 0.93 0.92 2oeqA1 ILE 97 HD13 -0.00 -0.02 -0.31 -0.04 0.88 0.51 2oeqA1 ALA 98 H 0.01 0.31 -0.54 -0.55 8.40 7.63 2oeqA1 ALA 98 HA 0.00 0.00 0.37 -0.75 4.34 3.96 2oeqA1 ALA 98 HB3 0.01 0.10 0.13 -0.04 1.41 1.61 2oeqA1 GLU 99 H 0.00 0.36 -0.35 -0.55 8.60 8.07 2oeqA1 GLU 99 HA 0.00 0.06 0.60 -0.75 4.29 4.20 2oeqA1 GLU 99 HB2 0.00 0.16 0.17 -0.04 2.09 2.38 2oeqA1 GLU 99 HB3 0.00 -0.07 0.05 -0.04 1.99 1.93 2oeqA1 GLU 99 HG2 0.00 -0.05 0.02 -0.04 2.34 2.28 2oeqA1 GLU 99 HG3 0.01 0.30 0.10 -0.04 2.34 2.70 2oeqA1 VAL 100 H -0.00 0.33 -0.21 -0.55 8.24 7.80 2oeqA1 VAL 100 HA -0.01 0.01 0.39 -0.75 4.13 3.77 2oeqA1 VAL 100 HB -0.02 0.13 0.21 -0.04 2.12 2.40 2oeqA1 VAL 100 HG13 -0.02 -0.02 -0.07 -0.04 0.97 0.82 2oeqA1 VAL 100 HG23 -0.01 0.07 0.08 -0.04 0.95 1.05 2oeqA1 GLN 101 H -0.01 0.58 -0.09 -0.55 8.47 8.40 2oeqA1 GLN 101 HA -0.02 -0.03 0.33 -0.75 4.36 3.88 2oeqA1 GLN 101 HB2 -0.01 0.18 0.08 -0.04 2.15 2.36 2oeqA1 GLN 101 HB3 -0.01 -0.05 0.03 -0.04 2.02 1.94 2oeqA1 GLN 101 HG2 -0.02 -0.09 0.04 -0.04 2.40 2.30 2oeqA1 GLN 101 HG3 -0.01 0.34 0.12 -0.04 2.39 2.80 2oeqA1 GLN 101 HE21 -0.01 -0.01 -0.02 -0.04 6.97 6.89 2oeqA1 GLN 101 HE22 -0.02 -0.04 -0.01 -0.04 7.69 7.59 2oeqA1 GLN 102 H -0.00 0.29 -0.40 -0.55 8.47 7.81 2oeqA1 GLN 102 HA -0.00 -0.00 0.45 -0.75 4.36 4.05 2oeqA1 GLN 102 HB2 0.00 0.00 0.14 -0.04 2.15 2.25 2oeqA1 GLN 102 HB3 -0.00 0.12 0.21 -0.04 2.02 2.31 2oeqA1 GLN 102 HG2 0.00 0.02 -0.18 -0.04 2.40 2.20 2oeqA1 GLN 102 HG3 0.00 -0.05 0.05 -0.04 2.39 2.36 2oeqA1 GLN 102 HE21 0.00 -0.03 0.00 -0.04 6.97 6.90 2oeqA1 GLN 102 HE22 0.01 -0.02 0.01 -0.04 7.69 7.64 2oeqA1 ILE 103 H -0.01 0.54 -0.05 -0.55 8.25 8.18 2oeqA1 ILE 103 HA -0.01 -0.04 0.42 -0.75 4.18 3.80 2oeqA1 ILE 103 HB -0.01 0.17 0.16 -0.04 1.89 2.18 2oeqA1 ILE 103 HG12 -0.00 -0.08 0.06 -0.04 1.49 1.43 2oeqA1 ILE 103 HG13 -0.00 0.37 0.13 -0.04 1.21 1.67 2oeqA1 ILE 103 HG23 -0.01 -0.04 -0.05 -0.04 0.93 0.78 2oeqA1 ILE 103 HD13 -0.00 -0.05 -0.00 -0.04 0.88 0.79 2oeqA1 ALA 104 H -0.01 0.32 -0.42 -0.55 8.40 7.74 2oeqA1 ALA 104 HA -0.02 0.01 0.35 -0.75 4.34 3.93 2oeqA1 ALA 104 HB3 -0.02 0.01 0.09 -0.04 1.41 1.45 2oeqA1 LYS 106 HA -0.01 -0.11 0.37 -0.75 4.32 3.82 2oeqA1 LYS 106 HB2 -0.01 0.52 0.12 -0.04 1.87 2.45 2oeqA1 LYS 106 HB3 -0.01 -0.11 -0.02 -0.04 1.79 1.60 2oeqA1 LYS 106 HG2 -0.00 -0.11 0.06 -0.04 1.46 1.37 2oeqA1 LYS 106 HG3 -0.00 0.10 0.09 -0.04 1.46 1.60 2oeqA1 LYS 106 HD2 -0.00 0.04 0.08 -0.04 1.69 1.76 2oeqA1 LYS 106 HD3 -0.00 -0.05 0.02 -0.04 1.68 1.61 2oeqA1 LYS 106 HE2 0.00 0.01 -0.01 -0.04 2.99 2.95 2oeqA1 LYS 106 HE3 -0.00 -0.01 0.01 -0.04 2.99 2.94 2oeqA1 PRO 107 HA -0.03 -0.01 0.42 -0.51 4.44 4.30 2oeqA1 PRO 107 HB2 -0.04 0.02 0.12 -0.04 2.28 2.34 2oeqA1 PRO 107 HB3 -0.03 -0.03 0.13 -0.04 2.02 2.04 2oeqA1 PRO 107 HG2 -0.02 0.04 0.12 -0.04 2.03 2.12 2oeqA1 PRO 107 HG3 -0.02 -0.03 0.11 -0.04 2.03 2.05 2oeqA1 PRO 107 HD2 -0.02 0.50 0.45 -0.04 3.68 4.57 2oeqA1 PRO 107 HD3 -0.02 0.29 -0.12 -0.04 3.65 3.76 2oeqA1 LEU 108 H -0.05 0.29 -0.32 -0.55 8.37 7.74 2oeqA1 LEU 108 HA -0.18 0.05 0.53 -0.75 4.35 4.00 2oeqA1 LEU 108 HB2 -0.08 0.03 0.05 -0.04 1.64 1.60 2oeqA1 LEU 108 HB3 -0.06 0.07 -0.02 -0.04 1.64 1.60 2oeqA1 LEU 108 HG -0.18 -0.01 -0.12 -0.04 1.64 1.30 2oeqA1 LEU 108 HD13 -0.26 -0.02 0.07 -0.04 0.93 0.68 2oeqA1 LEU 108 HD23 -0.01 0.01 -0.03 -0.04 0.89 0.82 2oeqA1 GLU 109 H -0.04 0.35 -0.05 -0.55 8.60 8.32 2oeqA1 GLU 109 HA 0.08 0.01 0.49 -0.75 4.29 4.11 2oeqA1 GLU 109 HB2 0.01 0.14 0.18 -0.04 2.09 2.37 2oeqA1 GLU 109 HB3 0.04 -0.05 0.07 -0.04 1.99 2.01 2oeqA1 GLU 109 HG2 0.07 -0.05 0.04 -0.04 2.34 2.35 2oeqA1 GLU 109 HG3 0.02 -0.00 0.07 -0.04 2.34 2.38 2oeqA1 GLU 110 H -0.03 0.58 -0.18 -0.55 8.60 8.42 2oeqA1 GLU 110 HA 0.01 -0.01 0.33 -0.75 4.29 3.86 2oeqA1 GLU 110 HB2 -0.01 -0.03 0.03 -0.04 2.09 2.04 2oeqA1 GLU 110 HB3 -0.04 0.21 0.17 -0.04 1.99 2.29 2oeqA1 GLU 110 HG2 -0.01 0.03 -0.43 -0.04 2.34 1.88 2oeqA1 GLU 110 HG3 0.00 -0.05 -0.04 -0.04 2.34 2.21 2oeqA1 LEU 111 H -0.12 0.47 -0.17 -0.55 8.37 8.00 2oeqA1 LEU 111 HA -0.07 -0.01 0.38 -0.75 4.35 3.90 2oeqA1 LEU 111 HB2 -0.22 0.11 0.23 -0.04 1.64 1.71 2oeqA1 LEU 111 HB3 -0.30 -0.01 -0.01 -0.04 1.64 1.28 2oeqA1 LEU 111 HG -0.17 -0.03 0.03 -0.04 1.64 1.43 2oeqA1 LEU 111 HD13 -0.06 0.01 0.00 -0.04 0.93 0.85 2oeqA1 LEU 111 HD23 -0.12 -0.01 0.01 -0.04 0.89 0.73 2oeqA1 HIS 112 H -0.21 0.42 -0.22 -0.55 8.41 7.85 2oeqA1 HIS 112 HA -0.04 -0.04 0.36 -0.75 4.63 4.17 2oeqA1 HIS 112 HB2 -0.00 0.12 0.20 -0.04 3.26 3.54 2oeqA1 HIS 112 HB3 0.01 -0.05 0.01 -0.04 3.20 3.12 2oeqA1 HIS 112 HD2 -0.01 -0.04 -0.05 -0.04 6.97 6.82 2oeqA1 HIS 112 HE1 -0.05 -0.04 -0.02 -0.04 7.75 7.60 2oeqA1 ARG 113 H 0.10 0.60 -0.05 -0.55 8.46 8.55 2oeqA1 ARG 113 HA 0.08 -0.04 0.35 -0.75 4.34 3.98 2oeqA1 ARG 113 HB2 0.05 0.15 0.20 -0.04 1.90 2.26 2oeqA1 ARG 113 HB3 0.06 -0.02 -0.01 -0.04 1.80 1.79 2oeqA1 ARG 113 HG2 0.04 -0.03 0.05 -0.04 1.67 1.70 2oeqA1 ARG 113 HG3 0.05 -0.01 0.04 -0.04 1.67 1.70 2oeqA1 ARG 113 HD2 0.03 -0.01 -0.01 -0.04 3.22 3.19 2oeqA1 ARG 113 HD3 0.03 -0.05 -0.01 -0.04 3.22 3.15 2oeqA1 SER 114 H 0.10 0.42 -0.27 -0.55 8.46 8.17 2oeqA1 SER 114 HA 0.14 -0.08 0.25 -0.75 4.49 4.04 2oeqA1 SER 114 HB2 0.17 0.33 0.16 -0.04 3.95 4.56 2oeqA1 SER 114 HB3 0.43 -0.12 0.05 -0.04 3.93 4.25 2oeqA1 PHE 115 H 0.31 0.71 -0.57 -0.55 8.34 8.24 2oeqA1 PHE 115 HA 0.02 0.15 0.86 -0.75 4.62 4.90 2oeqA1 PHE 115 HB2 0.06 0.06 0.06 -0.04 3.15 3.28 2oeqA1 PHE 115 HB3 0.03 -0.09 0.08 -0.04 3.06 3.04 2oeqA1 PHE 115 HD2 0.02 -0.15 -0.67 -0.04 7.28 6.44 2oeqA1 PHE 115 HE2 0.01 -0.05 -0.04 -0.04 7.38 7.27 2oeqA1 PHE 115 HZ 0.01 -0.06 -0.02 -0.04 7.32 7.21