============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 25 rings ring int. center anis. iso. TYR 2 0.840 18.804 -3.234 24.636 -99.200 -91.000 TYR 9 0.840 26.887 8.674 42.701 -99.200 -91.000 PHE 16 1.000 33.118 20.496 39.197 -99.200 -91.000 PHE 17 1.000 38.595 14.623 36.465 -99.200 -91.000 HIS 18 0.900 34.303 21.324 32.582 -99.200 -91.000 TRP 25 1.040 29.633 2.832 16.095 -99.200 -91.000 TRP6 25 1.020 31.185 3.891 14.652 -99.200 -91.000 TYR 27 0.840 28.579 -0.393 13.459 -99.200 -91.000 TRP 33 1.040 25.433 10.643 24.770 -99.200 -91.000 TRP6 33 1.020 25.588 9.493 26.830 -99.200 -91.000 HIS 40 0.900 25.676 13.867 31.454 -99.200 -91.000 PHE 55 1.000 32.536 13.121 32.555 -99.200 -91.000 HIS 56 0.900 40.661 19.315 30.173 -99.200 -91.000 PHE 63 1.000 36.765 10.424 33.327 -99.200 -91.000 PHE 67 1.000 28.722 5.104 30.636 -99.200 -91.000 HIS 70 0.900 29.322 -7.308 21.179 -99.200 -91.000 TYR 72 0.840 19.750 -8.834 21.144 -99.200 -91.000 TRP 75 1.040 29.789 -2.061 24.802 -99.200 -91.000 TRP6 75 1.020 31.608 -0.552 24.577 -99.200 -91.000 TYR 95 0.840 35.690 1.815 23.230 -99.200 -91.000 TYR 96 0.840 31.391 0.013 17.842 -99.200 -91.000 TYR 112 0.840 38.103 -1.059 32.686 -99.200 -91.000 PHE 122 1.000 39.791 8.735 36.242 -99.200 -91.000 TYR 126 0.840 26.230 -0.642 32.558 -99.200 -91.000 HIS 135 0.900 18.322 3.307 35.699 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2ofdA1 THR 1 HA 0.08 -0.01 -0.06 -0.75 4.39 3.65 2ofdA1 THR 1 HB 0.00 0.12 0.04 -0.04 4.32 4.44 2ofdA1 THR 1 HG23 0.00 -0.03 0.00 -0.04 1.22 1.16 2ofdA1 TYR 2 H 0.15 0.44 0.20 -0.55 8.29 8.52 2ofdA1 TYR 2 HA -0.00 0.26 0.95 -0.75 4.56 5.01 2ofdA1 TYR 2 HB2 -0.01 -0.03 -0.04 -0.04 3.06 2.94 2ofdA1 TYR 2 HB3 -0.01 0.01 -0.10 -0.04 2.98 2.84 2ofdA1 TYR 2 HD2 0.02 0.00 -0.25 -0.04 7.15 6.89 2ofdA1 TYR 2 HE2 0.10 0.05 -0.16 -0.04 6.85 6.79 2ofdA1 LYS 3 H 0.04 0.72 0.36 -0.55 8.42 9.00 2ofdA1 LYS 3 HA -0.05 0.31 1.04 -0.75 4.32 4.86 2ofdA1 LYS 3 HB2 -0.04 0.00 -0.09 -0.04 1.87 1.70 2ofdA1 LYS 3 HB3 -0.05 -0.05 0.14 -0.04 1.79 1.78 2ofdA1 LYS 3 HG2 -0.10 0.01 -0.25 -0.04 1.46 1.08 2ofdA1 LYS 3 HG3 -0.07 -0.01 -0.14 -0.04 1.46 1.20 2ofdA1 LYS 3 HD2 -0.07 -0.02 -0.11 -0.04 1.69 1.45 2ofdA1 LYS 3 HD3 -0.06 -0.05 -0.16 -0.04 1.68 1.37 2ofdA1 LYS 3 HE2 -0.03 -0.02 -0.12 -0.04 2.99 2.79 2ofdA1 LYS 3 HE3 -0.03 0.04 -0.10 -0.04 2.99 2.86 2ofdA1 ILE 4 H -0.13 0.73 0.27 -0.55 8.25 8.56 2ofdA1 ILE 4 HA -0.06 0.32 0.82 -0.75 4.18 4.50 2ofdA1 ILE 4 HB -0.16 -0.06 0.08 -0.04 1.89 1.71 2ofdA1 ILE 4 HG12 0.15 0.06 -0.14 -0.04 1.49 1.52 2ofdA1 ILE 4 HG13 0.01 -0.05 -0.44 -0.04 1.21 0.70 2ofdA1 ILE 4 HG23 -0.05 -0.02 -0.25 -0.04 0.93 0.58 2ofdA1 ILE 4 HD13 0.07 0.00 -0.23 -0.04 0.88 0.69 2ofdA1 THR 5 H -0.26 0.69 0.29 -0.55 8.28 8.45 2ofdA1 THR 5 HA -0.06 0.15 0.93 -0.75 4.39 4.65 2ofdA1 THR 5 HB -0.31 -0.01 0.15 -0.04 4.32 4.11 2ofdA1 THR 5 HG23 0.06 -0.01 -0.20 -0.04 1.22 1.03 2ofdA1 VAL 6 H 0.03 0.70 0.29 -0.55 8.24 8.71 2ofdA1 VAL 6 HA -0.08 0.32 1.01 -0.75 4.13 4.62 2ofdA1 VAL 6 HB 0.03 -0.03 0.19 -0.04 2.12 2.27 2ofdA1 VAL 6 HG13 -0.02 -0.03 -0.21 -0.04 0.97 0.67 2ofdA1 VAL 6 HG23 -0.75 0.02 -0.18 -0.04 0.95 -0.01 2ofdA1 ARG 7 H 0.07 0.64 0.45 -0.55 8.46 9.06 2ofdA1 ARG 7 HA 0.00 0.17 0.99 -0.75 4.34 4.74 2ofdA1 ARG 7 HB2 0.19 -0.02 0.19 -0.04 1.90 2.22 2ofdA1 ARG 7 HB3 -0.09 0.03 -0.00 -0.04 1.80 1.69 2ofdA1 ARG 7 HG2 -0.00 0.08 -0.01 -0.04 1.67 1.70 2ofdA1 ARG 7 HG3 0.07 -0.03 -0.21 -0.04 1.67 1.46 2ofdA1 ARG 7 HD2 0.14 -0.02 -0.07 -0.04 3.22 3.23 2ofdA1 ARG 7 HD3 0.14 -0.01 -0.04 -0.04 3.22 3.27 2ofdA1 VAL 8 H -0.03 0.26 0.21 -0.55 8.24 8.12 2ofdA1 VAL 8 HA 0.06 0.21 0.96 -0.75 4.13 4.61 2ofdA1 VAL 8 HB 0.07 0.03 0.17 -0.04 2.12 2.35 2ofdA1 VAL 8 HG13 -0.05 -0.02 -0.17 -0.04 0.97 0.70 2ofdA1 VAL 8 HG23 0.24 -0.00 -0.08 -0.04 0.95 1.06 2ofdA1 TYR 9 H 0.18 0.84 0.38 -0.55 8.29 9.14 2ofdA1 TYR 9 HA 0.02 0.18 0.93 -0.75 4.56 4.93 2ofdA1 TYR 9 HB2 -0.02 -0.03 0.17 -0.04 3.06 3.14 2ofdA1 TYR 9 HB3 -0.01 0.01 -0.01 -0.04 2.98 2.93 2ofdA1 TYR 9 HD2 0.01 0.04 -0.09 -0.04 7.15 7.07 2ofdA1 TYR 9 HE2 0.02 -0.00 -0.05 -0.04 6.85 6.77 2ofdA1 GLN 10 H 0.05 0.26 0.08 -0.55 8.47 8.32 2ofdA1 GLN 10 HA 0.01 0.06 0.98 -0.75 4.36 4.65 2ofdA1 GLN 10 HB2 0.10 0.05 0.19 -0.04 2.15 2.45 2ofdA1 GLN 10 HB3 0.10 0.01 0.04 -0.04 2.02 2.12 2ofdA1 GLN 10 HG2 -0.03 -0.04 -0.04 -0.04 2.40 2.24 2ofdA1 GLN 10 HG3 -0.01 0.04 -0.04 -0.04 2.39 2.34 2ofdA1 GLN 10 HE21 -1.14 0.26 0.15 -0.04 6.97 6.20 2ofdA1 GLN 10 HE22 -0.20 -0.02 0.05 -0.04 7.69 7.48 2ofdA1 THR 11 H 0.00 0.46 0.25 -0.55 8.28 8.44 2ofdA1 THR 11 HA 0.05 0.17 0.56 -0.75 4.39 4.42 2ofdA1 THR 11 HB -0.00 -0.02 0.11 -0.04 4.32 4.37 2ofdA1 THR 11 HG23 0.02 0.01 -0.12 -0.04 1.22 1.09 2ofdA1 ASN 12 H 0.04 0.06 -0.11 -0.55 8.53 7.98 2ofdA1 ASN 12 HA 0.02 0.29 1.00 -0.75 4.76 5.32 2ofdA1 ASN 12 HB2 -0.02 0.10 -0.07 -0.04 2.88 2.85 2ofdA1 ASN 12 HB3 0.02 -0.12 0.12 -0.04 2.79 2.77 2ofdA1 ASN 12 HD21 -0.01 -0.02 -0.02 -0.04 7.03 6.94 2ofdA1 ASN 12 HD22 -0.04 0.34 -0.01 -0.04 7.74 7.99 2ofdA1 PRO 13 HA 0.11 0.18 0.42 -0.51 4.44 4.63 2ofdA1 PRO 13 HB2 0.04 0.02 0.06 -0.04 2.28 2.36 2ofdA1 PRO 13 HB3 0.06 0.03 0.12 -0.04 2.02 2.19 2ofdA1 PRO 13 HG2 0.03 0.04 0.05 -0.04 2.03 2.11 2ofdA1 PRO 13 HG3 0.05 0.07 0.02 -0.04 2.03 2.12 2ofdA1 PRO 13 HD2 0.03 0.09 0.15 -0.04 3.68 3.91 2ofdA1 PRO 13 HD3 0.04 0.32 0.17 -0.04 3.65 4.13 2ofdA1 ASN 14 H 0.05 0.07 -0.64 -0.55 8.53 7.46 2ofdA1 ASN 14 HA 0.03 0.17 0.69 -0.75 4.76 4.90 2ofdA1 ASN 14 HB2 0.02 0.00 0.13 -0.04 2.88 2.99 2ofdA1 ASN 14 HB3 0.02 -0.00 0.03 -0.04 2.79 2.79 2ofdA1 ASN 14 HD21 0.01 -0.00 -0.05 -0.04 7.03 6.94 2ofdA1 ASN 14 HD22 0.01 0.02 -0.02 -0.04 7.74 7.71 2ofdA1 ALA 15 H 0.10 0.41 -0.20 -0.55 8.40 8.16 2ofdA1 ALA 15 HA 0.03 0.07 0.44 -0.75 4.34 4.12 2ofdA1 ALA 15 HB3 -0.03 -0.00 -0.09 -0.04 1.41 1.24 2ofdA1 PHE 16 H 0.05 0.11 0.11 -0.55 8.34 8.05 2ofdA1 PHE 16 HA 0.13 0.17 0.75 -0.75 4.62 4.91 2ofdA1 PHE 16 HB2 0.04 0.06 -0.08 -0.04 3.15 3.13 2ofdA1 PHE 16 HB3 0.04 -0.06 0.13 -0.04 3.06 3.13 2ofdA1 PHE 16 HD2 0.09 -0.02 -0.04 -0.04 7.28 7.27 2ofdA1 PHE 16 HE2 0.06 -0.02 -0.01 -0.04 7.38 7.37 2ofdA1 PHE 16 HZ 0.08 -0.02 0.02 -0.04 7.32 7.36 2ofdA1 PHE 17 H 0.04 0.16 0.06 -0.55 8.34 8.04 2ofdA1 PHE 17 HA 0.04 0.24 0.67 -0.75 4.62 4.81 2ofdA1 PHE 17 HB2 -0.03 -0.01 -0.02 -0.04 3.15 3.05 2ofdA1 PHE 17 HB3 0.14 0.01 -0.17 -0.04 3.06 3.00 2ofdA1 PHE 17 HD2 0.11 0.02 -0.30 -0.04 7.28 7.07 2ofdA1 PHE 17 HE2 0.18 -0.00 -0.31 -0.04 7.38 7.20 2ofdA1 PHE 17 HZ 0.24 -0.03 -0.16 -0.04 7.32 7.33 2ofdA1 HIS 18 H 0.01 0.56 0.33 -0.55 8.41 8.77 2ofdA1 HIS 18 HA 0.12 0.17 0.51 -0.75 4.63 4.67 2ofdA1 HIS 18 HB2 0.07 0.06 0.14 -0.04 3.26 3.50 2ofdA1 HIS 18 HB3 0.09 0.03 -0.05 -0.04 3.20 3.23 2ofdA1 HIS 18 HD2 0.02 0.16 -0.12 -0.04 6.97 6.98 2ofdA1 HIS 18 HE1 0.12 -0.04 -0.07 -0.04 7.75 7.72 2ofdA1 PRO 19 HA -0.95 0.19 0.70 -0.51 4.44 3.87 2ofdA1 PRO 19 HB2 -0.46 0.01 0.01 -0.04 2.28 1.80 2ofdA1 PRO 19 HB3 -0.97 0.01 0.08 -0.04 2.02 1.09 2ofdA1 PRO 19 HG2 -0.03 0.04 0.11 -0.04 2.03 2.12 2ofdA1 PRO 19 HG3 0.02 0.05 0.07 -0.04 2.03 2.13 2ofdA1 PRO 19 HD2 0.17 0.12 0.23 -0.04 3.68 4.16 2ofdA1 PRO 19 HD3 0.19 0.13 0.14 -0.04 3.65 4.08 2ofdA1 VAL 20 H -0.42 0.66 0.46 -0.55 8.24 8.39 2ofdA1 VAL 20 HA -0.13 0.23 0.94 -0.75 4.13 4.42 2ofdA1 VAL 20 HB -0.14 -0.02 0.12 -0.04 2.12 2.04 2ofdA1 VAL 20 HG13 -0.27 0.04 -0.14 -0.04 0.97 0.56 2ofdA1 VAL 20 HG23 -0.18 -0.00 -0.19 -0.04 0.95 0.53 2ofdA1 GLU 21 H -0.34 0.25 0.22 -0.55 8.60 8.19 2ofdA1 GLU 21 HA -0.15 0.14 0.59 -0.75 4.29 4.11 2ofdA1 GLU 21 HB2 -0.13 0.12 -0.30 -0.04 2.09 1.74 2ofdA1 GLU 21 HB3 -0.16 -0.13 0.03 -0.04 1.99 1.69 2ofdA1 GLU 21 HG2 -0.06 0.02 -0.09 -0.04 2.34 2.17 2ofdA1 GLU 21 HG3 -0.07 0.15 0.11 -0.04 2.34 2.50 2ofdA1 LYS 22 H -0.15 0.27 0.13 -0.55 8.42 8.11 2ofdA1 LYS 22 HA -0.42 0.33 0.87 -0.75 4.32 4.34 2ofdA1 LYS 22 HB2 -0.33 0.01 0.05 -0.04 1.87 1.56 2ofdA1 LYS 22 HB3 -1.37 0.05 0.07 -0.04 1.79 0.51 2ofdA1 LYS 22 HG2 -0.50 0.00 -0.35 -0.04 1.46 0.56 2ofdA1 LYS 22 HG3 -0.25 -0.02 -0.09 -0.04 1.46 1.06 2ofdA1 LYS 22 HD2 -0.63 0.02 -0.07 -0.04 1.69 0.98 2ofdA1 LYS 22 HD3 -0.25 0.01 -0.10 -0.04 1.68 1.30 2ofdA1 LYS 22 HE2 -0.05 -0.01 -0.05 -0.04 2.99 2.83 2ofdA1 LYS 22 HE3 0.04 0.00 -0.09 -0.04 2.99 2.91 2ofdA1 THR 23 H 0.11 0.55 0.28 -0.55 8.28 8.67 2ofdA1 THR 23 HA 0.17 0.23 0.87 -0.75 4.39 4.90 2ofdA1 THR 23 HB 0.17 0.07 -0.02 -0.04 4.32 4.50 2ofdA1 THR 23 HG23 0.05 -0.02 -0.26 -0.04 1.22 0.95 2ofdA1 VAL 24 H 0.19 0.24 0.15 -0.55 8.24 8.27 2ofdA1 VAL 24 HA 0.20 0.19 0.96 -0.75 4.13 4.73 2ofdA1 VAL 24 HB 0.07 -0.01 0.07 -0.04 2.12 2.21 2ofdA1 VAL 24 HG13 -0.02 0.07 -0.22 -0.04 0.97 0.76 2ofdA1 VAL 24 HG23 0.07 0.01 -0.31 -0.04 0.95 0.67 2ofdA1 TRP 25 H 0.31 0.60 0.24 -0.55 7.97 8.57 2ofdA1 TRP 25 HA -0.05 0.06 0.55 -0.75 4.62 4.43 2ofdA1 TRP 25 HB2 0.07 0.01 -0.03 -0.04 3.23 3.24 2ofdA1 TRP 25 HB3 -0.03 -0.07 0.12 -0.04 3.23 3.21 2ofdA1 TRP 25 HD1 -0.80 0.06 0.01 -0.04 7.22 6.46 2ofdA1 TRP 25 HE1 -3.20 0.09 0.02 -0.04 10.20 7.06 2ofdA1 TRP 25 HE3 -0.05 0.00 -0.05 -0.04 7.59 7.45 2ofdA1 TRP 25 HZ2 -0.54 0.06 0.01 -0.04 7.44 6.93 2ofdA1 TRP 25 HZ3 -0.04 0.00 -0.00 -0.04 7.13 7.05 2ofdA1 TRP 25 HH2 -0.08 0.03 0.00 -0.04 7.19 7.10 2ofdA1 LYS 26 H -2.25 0.10 0.16 -0.55 8.42 5.88 2ofdA1 LYS 26 HA -0.36 0.16 0.19 -0.75 4.32 3.55 2ofdA1 LYS 26 HB2 -0.41 0.02 0.11 -0.04 1.87 1.55 2ofdA1 LYS 26 HB3 -0.66 0.01 0.10 -0.04 1.79 1.20 2ofdA1 LYS 26 HG2 -2.57 -0.05 0.08 -0.04 1.46 -1.12 2ofdA1 LYS 26 HG3 -0.70 0.02 -0.20 -0.04 1.46 0.55 2ofdA1 LYS 26 HD2 -0.30 0.01 -0.01 -0.04 1.69 1.35 2ofdA1 LYS 26 HD3 -0.54 -0.00 0.02 -0.04 1.68 1.12 2ofdA1 LYS 26 HE2 -0.57 -0.00 0.01 -0.04 2.99 2.38 2ofdA1 LYS 26 HE3 -0.08 0.01 -0.02 -0.04 2.99 2.86 2ofdA1 TYR 27 H -0.78 0.01 -0.18 -0.55 8.29 6.79 2ofdA1 TYR 27 HA -0.20 0.08 0.48 -0.75 4.56 4.17 2ofdA1 TYR 27 HB2 0.05 0.10 0.01 -0.04 3.06 3.18 2ofdA1 TYR 27 HB3 0.00 0.00 0.07 -0.04 2.98 3.01 2ofdA1 TYR 27 HD2 -0.07 0.10 -0.04 -0.04 7.15 7.10 2ofdA1 TYR 27 HE2 0.13 0.02 0.01 -0.04 6.85 6.97 2ofdA1 ALA 28 H 0.03 0.14 0.09 -0.55 8.40 8.12 2ofdA1 ALA 28 HA 0.01 0.05 0.22 -0.75 4.34 3.86 2ofdA1 ALA 28 HB3 0.05 0.04 -0.40 -0.04 1.41 1.07 2ofdA1 ASN 29 H -0.02 0.04 -0.22 -0.55 8.53 7.79 2ofdA1 ASN 29 HA -0.03 -0.01 0.23 -0.75 4.76 4.19 2ofdA1 ASN 29 HB2 0.00 0.20 -0.07 -0.04 2.88 2.97 2ofdA1 ASN 29 HB3 -0.01 -0.01 0.20 -0.04 2.79 2.93 2ofdA1 ASN 29 HD21 -0.00 -0.04 -0.04 -0.04 7.03 6.90 2ofdA1 ASN 29 HD22 0.00 0.13 -0.09 -0.04 7.74 7.75 2ofdA1 GLY 30 H -0.04 0.35 -0.51 -0.55 8.43 7.68 2ofdA1 GLY 30 HA2 -0.06 0.23 0.26 -0.51 4.01 3.93 2ofdA1 GLY 30 HA3 -0.06 -0.07 0.32 -0.51 4.01 3.70 2ofdA1 GLY 31 H -0.04 0.22 0.25 -0.55 8.43 8.32 2ofdA1 GLY 31 HA2 -0.05 0.04 0.41 -0.51 4.01 3.90 2ofdA1 GLY 31 HA3 -0.08 0.17 0.61 -0.51 4.01 4.20 2ofdA1 THR 32 H -0.16 0.63 0.34 -0.55 8.28 8.54 2ofdA1 THR 32 HA 0.00 0.08 0.87 -0.75 4.39 4.59 2ofdA1 THR 32 HB -0.04 -0.02 0.01 -0.04 4.32 4.23 2ofdA1 THR 32 HG23 0.03 -0.01 -0.26 -0.04 1.22 0.94 2ofdA1 TRP 33 H 0.21 0.14 0.16 -0.55 7.97 7.94 2ofdA1 TRP 33 HA 0.01 0.33 1.06 -0.75 4.62 5.27 2ofdA1 TRP 33 HB2 0.01 -0.04 0.09 -0.04 3.23 3.25 2ofdA1 TRP 33 HB3 0.03 0.03 -0.05 -0.04 3.23 3.19 2ofdA1 TRP 33 HD1 0.01 -0.01 -0.34 -0.04 7.22 6.84 2ofdA1 TRP 33 HE1 0.03 0.29 -0.01 -0.04 10.20 10.47 2ofdA1 TRP 33 HE3 0.03 0.06 -0.27 -0.04 7.59 7.36 2ofdA1 TRP 33 HZ2 0.07 -0.01 -0.39 -0.04 7.44 7.06 2ofdA1 TRP 33 HZ3 -0.11 0.10 -0.30 -0.04 7.13 6.79 2ofdA1 TRP 33 HH2 -0.20 0.01 -0.11 -0.04 7.19 6.84 2ofdA1 THR 34 H 0.25 0.62 0.34 -0.55 8.28 8.94 2ofdA1 THR 34 HA 0.13 0.14 0.56 -0.75 4.39 4.47 2ofdA1 THR 34 HB 0.07 0.06 -0.11 -0.04 4.32 4.30 2ofdA1 THR 34 HG23 0.04 0.02 -0.14 -0.04 1.22 1.10 2ofdA1 ILE 35 H 0.05 0.23 0.18 -0.55 8.25 8.16 2ofdA1 ILE 35 HA -0.02 0.43 1.04 -0.75 4.18 4.88 2ofdA1 ILE 35 HB -0.01 -0.03 0.10 -0.04 1.89 1.92 2ofdA1 ILE 35 HG12 -0.23 0.06 -0.12 -0.04 1.49 1.16 2ofdA1 ILE 35 HG13 0.06 -0.06 -0.46 -0.04 1.21 0.70 2ofdA1 ILE 35 HG23 -0.10 -0.01 -0.17 -0.04 0.93 0.61 2ofdA1 ILE 35 HD13 0.01 -0.00 -0.07 -0.04 0.88 0.77 2ofdA1 THR 36 H -0.02 0.63 0.21 -0.55 8.28 8.56 2ofdA1 THR 36 HA -0.00 0.12 0.76 -0.75 4.39 4.50 2ofdA1 THR 36 HB 0.01 0.02 0.04 -0.04 4.32 4.35 2ofdA1 THR 36 HG23 0.01 0.01 -0.07 -0.04 1.22 1.13 2ofdA1 ASP 37 H -0.01 0.18 0.11 -0.55 8.40 8.13 2ofdA1 ASP 37 HA -0.01 0.04 0.34 -0.75 4.63 4.25 2ofdA1 ASP 37 HB2 0.00 0.13 -0.07 -0.04 2.71 2.73 2ofdA1 ASP 37 HB3 -0.00 0.03 0.19 -0.04 2.70 2.88 2ofdA1 ASP 38 H -0.04 0.04 -0.20 -0.55 8.40 7.65 2ofdA1 ASP 38 HA -0.09 -0.01 0.23 -0.75 4.63 4.00 2ofdA1 ASP 38 HB2 -0.03 0.08 -0.31 -0.04 2.71 2.41 2ofdA1 ASP 38 HB3 -0.05 0.02 0.25 -0.04 2.70 2.89 2ofdA1 GLN 39 H -0.07 0.35 -0.46 -0.55 8.47 7.75 2ofdA1 GLN 39 HA -0.07 0.21 1.01 -0.75 4.36 4.75 2ofdA1 GLN 39 HB2 0.00 0.01 0.04 -0.04 2.15 2.16 2ofdA1 GLN 39 HB3 0.02 -0.01 -0.07 -0.04 2.02 1.92 2ofdA1 GLN 39 HG2 0.01 -0.04 -0.09 -0.04 2.40 2.23 2ofdA1 GLN 39 HG3 -0.01 0.19 -0.17 -0.04 2.39 2.36 2ofdA1 GLN 39 HE21 0.05 -0.08 -0.09 -0.04 6.97 6.82 2ofdA1 GLN 39 HE22 0.02 0.26 -0.06 -0.04 7.69 7.87 2ofdA1 HIS 40 H 0.07 0.47 0.31 -0.55 8.41 8.72 2ofdA1 HIS 40 HA 0.12 0.22 0.92 -0.75 4.63 5.14 2ofdA1 HIS 40 HB2 0.04 -0.03 0.21 -0.04 3.26 3.43 2ofdA1 HIS 40 HB3 0.01 0.01 0.03 -0.04 3.20 3.21 2ofdA1 HIS 40 HD2 0.04 0.01 0.02 -0.04 6.97 6.99 2ofdA1 HIS 40 HE1 -0.11 0.00 -0.06 -0.04 7.75 7.54 2ofdA1 VAL 41 H 0.27 0.69 0.33 -0.55 8.24 8.98 2ofdA1 VAL 41 HA 0.03 0.25 0.98 -0.75 4.13 4.64 2ofdA1 VAL 41 HB 0.06 -0.08 0.01 -0.04 2.12 2.06 2ofdA1 VAL 41 HG13 -0.04 0.00 -0.26 -0.04 0.97 0.63 2ofdA1 VAL 41 HG23 0.02 0.01 -0.21 -0.04 0.95 0.72 2ofdA1 LEU 42 H -0.25 0.78 0.36 -0.55 8.37 8.72 2ofdA1 LEU 42 HA -0.70 0.28 1.08 -0.75 4.35 4.25 2ofdA1 LEU 42 HB2 -2.41 -0.05 0.00 -0.04 1.64 -0.86 2ofdA1 LEU 42 HB3 -0.65 -0.00 0.18 -0.04 1.64 1.13 2ofdA1 LEU 42 HG -0.45 0.02 -0.42 -0.04 1.64 0.74 2ofdA1 LEU 42 HD13 -1.04 0.02 -0.20 -0.04 0.93 -0.32 2ofdA1 LEU 42 HD23 -0.38 -0.04 -0.11 -0.04 0.89 0.32 2ofdA1 THR 43 H -0.24 0.68 0.35 -0.55 8.28 8.52 2ofdA1 THR 43 HA -0.10 0.28 1.07 -0.75 4.39 4.88 2ofdA1 THR 43 HB -0.07 -0.07 0.13 -0.04 4.32 4.26 2ofdA1 THR 43 HG23 -0.03 0.02 -0.10 -0.04 1.22 1.06 2ofdA1 MET 44 H -0.02 0.76 0.36 -0.55 8.47 9.03 2ofdA1 MET 44 HA -0.04 0.26 1.07 -0.75 4.52 5.06 2ofdA1 MET 44 HB2 0.04 -0.04 0.05 -0.04 2.15 2.16 2ofdA1 MET 44 HB3 0.02 0.07 0.04 -0.04 2.03 2.12 2ofdA1 MET 44 HG2 -0.06 0.04 -0.21 -0.04 2.63 2.35 2ofdA1 MET 44 HG3 -0.14 -0.08 -0.63 -0.04 2.56 1.67 2ofdA1 MET 44 HE3 -0.04 0.02 -0.28 -0.04 2.10 1.75 2ofdA1 GLY 45 H 0.00 0.71 0.16 -0.55 8.43 8.76 2ofdA1 GLY 45 HA2 0.02 -0.03 0.31 -0.51 4.01 3.79 2ofdA1 GLY 45 HA3 0.01 0.11 0.35 -0.51 4.01 3.97 2ofdA1 GLY 46 H 0.08 0.17 -0.35 -0.55 8.43 7.78 2ofdA1 GLY 46 HA2 0.21 0.10 0.30 -0.51 4.01 4.12 2ofdA1 GLY 46 HA3 0.08 0.04 0.34 -0.51 4.01 3.96 2ofdA1 SER 47 H -0.00 0.14 0.09 -0.55 8.46 8.14 2ofdA1 SER 47 HA -0.32 0.09 0.62 -0.75 4.49 4.12 2ofdA1 SER 47 HB2 -0.58 0.08 0.03 -0.04 3.95 3.44 2ofdA1 SER 47 HB3 -0.71 0.05 0.09 -0.04 3.93 3.32 2ofdA1 GLY 48 H -0.01 0.45 0.24 -0.55 8.43 8.57 2ofdA1 GLY 48 HA2 0.18 -0.03 0.38 -0.51 4.01 4.02 2ofdA1 GLY 48 HA3 0.09 0.12 0.84 -0.51 4.01 4.56 2ofdA1 THR 49 H 0.16 0.12 0.10 -0.55 8.28 8.12 2ofdA1 THR 49 HA 0.46 0.13 0.64 -0.75 4.39 4.86 2ofdA1 THR 49 HB 0.19 -0.04 -0.45 -0.04 4.32 3.98 2ofdA1 THR 49 HG23 0.07 0.05 -0.15 -0.04 1.22 1.15 2ofdA1 SER 50 H 0.28 0.27 0.20 -0.55 8.46 8.66 2ofdA1 SER 50 HA 0.02 0.18 0.76 -0.75 4.49 4.68 2ofdA1 SER 50 HB2 -0.13 0.06 -0.15 -0.04 3.95 3.69 2ofdA1 SER 50 HB3 0.35 0.07 -0.38 -0.04 3.93 3.93 2ofdA1 GLY 51 H 0.05 0.66 0.36 -0.55 8.43 8.95 2ofdA1 GLY 51 HA2 0.30 0.01 0.65 -0.51 4.01 4.46 2ofdA1 GLY 51 HA3 0.27 0.09 0.42 -0.51 4.01 4.29 2ofdA1 THR 52 H 0.38 0.26 0.19 -0.55 8.28 8.56 2ofdA1 THR 52 HA 0.20 0.28 1.00 -0.75 4.39 5.12 2ofdA1 THR 52 HB 0.14 -0.10 -0.02 -0.04 4.32 4.30 2ofdA1 THR 52 HG23 0.05 -0.01 -0.30 -0.04 1.22 0.92 2ofdA1 LEU 53 H 0.10 0.79 0.38 -0.55 8.37 9.08 2ofdA1 LEU 53 HA -0.42 0.28 1.06 -0.75 4.35 4.51 2ofdA1 LEU 53 HB2 0.10 -0.02 0.20 -0.04 1.64 1.88 2ofdA1 LEU 53 HB3 -0.56 0.01 0.05 -0.04 1.64 1.10 2ofdA1 LEU 53 HG -0.39 0.01 -0.08 -0.04 1.64 1.14 2ofdA1 LEU 53 HD13 -0.27 0.00 -0.04 -0.04 0.93 0.59 2ofdA1 LEU 53 HD23 -1.57 0.01 0.02 -0.04 0.89 -0.69 2ofdA1 ARG 54 H -0.37 0.54 0.32 -0.55 8.46 8.40 2ofdA1 ARG 54 HA -0.22 0.29 1.17 -0.75 4.34 4.82 2ofdA1 ARG 54 HB2 -0.12 -0.11 -0.01 -0.04 1.90 1.62 2ofdA1 ARG 54 HB3 -0.19 -0.08 0.10 -0.04 1.80 1.58 2ofdA1 ARG 54 HG2 -0.13 0.02 -0.24 -0.04 1.67 1.28 2ofdA1 ARG 54 HG3 -0.11 0.15 -0.01 -0.04 1.67 1.65 2ofdA1 ARG 54 HD2 -0.04 0.13 -0.09 -0.04 3.22 3.18 2ofdA1 ARG 54 HD3 -0.05 -0.05 -0.13 -0.04 3.22 2.95 2ofdA1 PHE 55 H -0.34 0.67 0.37 -0.55 8.34 8.49 2ofdA1 PHE 55 HA -0.24 0.28 1.00 -0.75 4.62 4.91 2ofdA1 PHE 55 HB2 -1.17 -0.04 -0.02 -0.04 3.15 1.87 2ofdA1 PHE 55 HB3 -0.05 -0.02 -0.15 -0.04 3.06 2.80 2ofdA1 PHE 55 HD2 -0.43 0.01 -0.39 -0.04 7.28 6.43 2ofdA1 PHE 55 HE2 -0.08 0.04 -0.14 -0.04 7.38 7.15 2ofdA1 PHE 55 HZ -0.15 0.03 -0.10 -0.04 7.32 7.06 2ofdA1 HIS 56 H -0.05 0.60 0.35 -0.55 8.41 8.77 2ofdA1 HIS 56 HA 0.05 0.23 0.98 -0.75 4.63 5.13 2ofdA1 HIS 56 HB2 -0.12 -0.04 -0.12 -0.04 3.26 2.95 2ofdA1 HIS 56 HB3 -0.25 0.00 0.06 -0.04 3.20 2.96 2ofdA1 HIS 56 HD2 -0.02 -0.09 -0.30 -0.04 6.97 6.52 2ofdA1 HIS 56 HE1 -0.00 0.01 -0.05 -0.04 7.75 7.66 2ofdA1 ALA 57 H -0.57 0.75 0.27 -0.55 8.40 8.30 2ofdA1 ALA 57 HA -0.24 0.43 1.08 -0.75 4.34 4.85 2ofdA1 ALA 57 HB3 -1.05 -0.06 -0.02 -0.04 1.41 0.24 2ofdA1 ASP 58 H -0.02 0.29 0.23 -0.55 8.40 8.34 2ofdA1 ASP 58 HA 0.08 0.12 0.39 -0.75 4.63 4.46 2ofdA1 ASP 58 HB2 0.03 -0.04 0.14 -0.04 2.71 2.81 2ofdA1 ASP 58 HB3 0.04 0.05 0.08 -0.04 2.70 2.83 2ofdA1 ASN 59 H -0.14 -0.03 -0.34 -0.55 8.53 7.47 2ofdA1 ASN 59 HA -0.02 0.22 0.66 -0.75 4.76 4.87 2ofdA1 ASN 59 HB2 -0.03 0.06 0.16 -0.04 2.88 3.03 2ofdA1 ASN 59 HB3 -0.04 0.04 0.08 -0.04 2.79 2.83 2ofdA1 ASN 59 HD21 -0.03 -0.05 -0.04 -0.04 7.03 6.87 2ofdA1 ASN 59 HD22 -0.02 0.13 0.02 -0.04 7.74 7.82 2ofdA1 GLY 60 H -0.20 0.50 -0.32 -0.55 8.43 7.86 2ofdA1 GLY 60 HA2 -0.05 0.06 0.28 -0.51 4.01 3.78 2ofdA1 GLY 60 HA3 -0.02 0.16 0.67 -0.51 4.01 4.31 2ofdA1 GLU 61 H -0.16 -0.02 -0.26 -0.55 8.60 7.62 2ofdA1 GLU 61 HA 0.06 0.07 0.54 -0.75 4.29 4.21 2ofdA1 GLU 61 HB2 -0.09 -0.07 0.03 -0.04 2.09 1.92 2ofdA1 GLU 61 HB3 0.43 0.01 -0.07 -0.04 1.99 2.32 2ofdA1 GLU 61 HG2 0.16 -0.05 0.03 -0.04 2.34 2.45 2ofdA1 GLU 61 HG3 0.05 0.08 -0.05 -0.04 2.34 2.38 2ofdA1 SER 62 H 0.16 0.16 0.30 -0.55 8.46 8.54 2ofdA1 SER 62 HA 0.29 0.15 0.58 -0.75 4.49 4.76 2ofdA1 SER 62 HB2 0.10 0.12 0.21 -0.04 3.95 4.34 2ofdA1 SER 62 HB3 0.18 0.05 -0.04 -0.04 3.93 4.08 2ofdA1 PHE 63 H -0.11 0.54 0.35 -0.55 8.34 8.56 2ofdA1 PHE 63 HA -0.11 0.18 0.69 -0.75 4.62 4.62 2ofdA1 PHE 63 HB2 -0.45 0.14 0.07 -0.04 3.15 2.86 2ofdA1 PHE 63 HB3 -0.61 -0.06 -0.18 -0.04 3.06 2.17 2ofdA1 PHE 63 HD2 -0.25 0.06 -0.38 -0.04 7.28 6.66 2ofdA1 PHE 63 HE2 -0.56 -0.00 -0.23 -0.04 7.38 6.55 2ofdA1 PHE 63 HZ -0.86 0.02 -0.20 -0.04 7.32 6.24 2ofdA1 THR 64 H 0.09 0.51 0.35 -0.55 8.28 8.69 2ofdA1 THR 64 HA -0.09 0.29 1.16 -0.75 4.39 4.99 2ofdA1 THR 64 HB 0.06 0.02 -0.10 -0.04 4.32 4.26 2ofdA1 THR 64 HG23 -0.01 -0.02 -0.17 -0.04 1.22 0.98 2ofdA1 ALA 65 H 0.08 0.75 0.33 -0.55 8.40 9.01 2ofdA1 ALA 65 HA -0.01 0.24 0.88 -0.75 4.34 4.70 2ofdA1 ALA 65 HB3 0.20 -0.00 0.02 -0.04 1.41 1.58 2ofdA1 THR 66 H -0.30 0.61 0.26 -0.55 8.28 8.31 2ofdA1 THR 66 HA -0.03 0.26 1.07 -0.75 4.39 4.93 2ofdA1 THR 66 HB -0.38 -0.00 -0.03 -0.04 4.32 3.86 2ofdA1 THR 66 HG23 -0.41 0.01 -0.32 -0.04 1.22 0.47 2ofdA1 PHE 67 H 0.02 0.58 0.35 -0.55 8.34 8.74 2ofdA1 PHE 67 HA -0.46 0.31 1.00 -0.75 4.62 4.72 2ofdA1 PHE 67 HB2 -0.06 -0.04 0.06 -0.04 3.15 3.08 2ofdA1 PHE 67 HB3 -0.06 0.06 0.01 -0.04 3.06 3.03 2ofdA1 PHE 67 HD2 0.01 0.08 -0.09 -0.04 7.28 7.23 2ofdA1 PHE 67 HE2 -0.01 -0.01 -0.18 -0.04 7.38 7.14 2ofdA1 PHE 67 HZ 0.06 -0.04 -0.16 -0.04 7.32 7.14 2ofdA1 GLY 68 H -0.72 0.57 0.30 -0.55 8.43 8.04 2ofdA1 GLY 68 HA2 -0.18 0.06 0.59 -0.51 4.01 3.97 2ofdA1 GLY 68 HA3 -0.44 0.08 0.40 -0.51 4.01 3.55 2ofdA1 VAL 69 H 0.11 0.49 0.25 -0.55 8.24 8.54 2ofdA1 VAL 69 HA 0.07 0.27 0.69 -0.75 4.13 4.41 2ofdA1 VAL 69 HB -0.29 -0.10 0.09 -0.04 2.12 1.78 2ofdA1 VAL 69 HG13 -0.56 -0.03 -0.34 -0.04 0.97 0.00 2ofdA1 VAL 69 HG23 -0.23 0.02 -0.29 -0.04 0.95 0.41 2ofdA1 HIS 70 H 0.24 0.96 0.13 -0.55 8.41 9.19 2ofdA1 HIS 70 HA 0.04 0.03 0.87 -0.75 4.63 4.82 2ofdA1 HIS 70 HB2 -0.12 -0.02 -0.17 -0.04 3.26 2.91 2ofdA1 HIS 70 HB3 -0.01 0.18 0.02 -0.04 3.20 3.35 2ofdA1 HIS 70 HD2 -0.09 0.14 -0.09 -0.04 6.97 6.89 2ofdA1 HIS 70 HE1 -0.04 -0.03 -0.05 -0.04 7.75 7.60 2ofdA1 ASN 71 H -0.34 0.14 0.04 -0.55 8.53 7.83 2ofdA1 ASN 71 HA -0.30 0.01 0.29 -0.75 4.76 4.01 2ofdA1 ASN 71 HB2 -0.33 0.15 0.00 -0.04 2.88 2.66 2ofdA1 ASN 71 HB3 -0.05 0.02 0.19 -0.04 2.79 2.91 2ofdA1 ASN 71 HD21 -0.17 -0.01 -0.02 -0.04 7.03 6.80 2ofdA1 ASN 71 HD22 -0.28 0.07 -0.04 -0.04 7.74 7.45 2ofdA1 TYR 72 H -0.38 -0.02 -0.32 -0.55 8.29 7.01 2ofdA1 TYR 72 HA -0.15 -0.04 0.16 -0.75 4.56 3.78 2ofdA1 TYR 72 HB2 0.01 0.22 -0.10 -0.04 3.06 3.15 2ofdA1 TYR 72 HB3 0.08 -0.01 0.11 -0.04 2.98 3.12 2ofdA1 TYR 72 HD2 0.11 0.07 -0.19 -0.04 7.15 7.10 2ofdA1 TYR 72 HE2 0.06 0.02 -0.03 -0.04 6.85 6.86 2ofdA1 LYS 73 H 0.00 0.39 -0.60 -0.55 8.42 7.66 2ofdA1 LYS 73 HA 0.04 0.12 0.93 -0.75 4.32 4.65 2ofdA1 LYS 73 HB2 0.06 0.10 0.10 -0.04 1.87 2.08 2ofdA1 LYS 73 HB3 0.04 0.09 0.08 -0.04 1.79 1.96 2ofdA1 LYS 73 HG2 0.07 0.09 -0.17 -0.04 1.46 1.41 2ofdA1 LYS 73 HG3 0.04 -0.02 0.02 -0.04 1.46 1.46 2ofdA1 LYS 73 HD2 0.07 0.14 0.09 -0.04 1.69 1.94 2ofdA1 LYS 73 HD3 0.05 -0.08 0.01 -0.04 1.68 1.63 2ofdA1 LYS 73 HE2 0.03 0.01 0.07 -0.04 2.99 3.07 2ofdA1 LYS 73 HE3 0.02 0.05 0.15 -0.04 2.99 3.17 2ofdA1 ARG 74 H -0.06 0.16 0.13 -0.55 8.46 8.13 2ofdA1 ARG 74 HA -0.05 0.09 0.58 -0.75 4.34 4.22 2ofdA1 ARG 74 HB2 -0.42 0.02 0.12 -0.04 1.90 1.59 2ofdA1 ARG 74 HB3 -0.26 -0.02 0.09 -0.04 1.80 1.57 2ofdA1 ARG 74 HG2 -0.66 0.13 -0.41 -0.04 1.67 0.68 2ofdA1 ARG 74 HG3 -2.13 -0.07 -0.02 -0.04 1.67 -0.60 2ofdA1 ARG 74 HD2 -0.33 -0.09 0.10 -0.04 3.22 2.86 2ofdA1 ARG 74 HD3 -0.22 0.13 0.14 -0.04 3.22 3.23 2ofdA1 TRP 75 H -0.11 0.52 0.34 -0.55 7.97 8.17 2ofdA1 TRP 75 HA -0.04 0.24 0.55 -0.75 4.62 4.62 2ofdA1 TRP 75 HB2 -0.10 -0.01 0.20 -0.04 3.23 3.29 2ofdA1 TRP 75 HB3 -0.04 0.13 -0.07 -0.04 3.23 3.21 2ofdA1 TRP 75 HD1 0.01 -0.05 -0.47 -0.04 7.22 6.67 2ofdA1 TRP 75 HE1 0.02 0.07 -0.34 -0.04 10.20 9.91 2ofdA1 TRP 75 HE3 -0.25 0.15 -0.38 -0.04 7.59 7.06 2ofdA1 TRP 75 HZ2 -0.21 -0.02 -0.31 -0.04 7.44 6.87 2ofdA1 TRP 75 HZ3 -0.93 -0.04 -0.34 -0.04 7.13 5.77 2ofdA1 TRP 75 HH2 -1.39 -0.05 -0.25 -0.04 7.19 5.46 2ofdA1 CYS 76 H 0.28 0.27 0.21 -0.55 8.50 8.71 2ofdA1 CYS 76 HA -0.47 0.26 0.55 -0.75 4.58 4.17 2ofdA1 CYS 76 HB2 -0.26 -0.06 0.08 -0.04 2.97 2.69 2ofdA1 CYS 76 HB3 0.07 0.07 -0.03 -0.04 2.97 3.04 2ofdA1 ASP 77 H -0.27 0.45 0.26 -0.55 8.40 8.29 2ofdA1 ASP 77 HA -0.24 0.09 0.37 -0.75 4.63 4.09 2ofdA1 ASP 77 HB2 0.09 0.15 -0.19 -0.04 2.71 2.73 2ofdA1 ASP 77 HB3 0.13 -0.07 -0.15 -0.04 2.70 2.57 2ofdA1 ILE 78 H 0.13 0.25 0.09 -0.55 8.25 8.17 2ofdA1 ILE 78 HA 0.09 0.36 0.99 -0.75 4.18 4.87 2ofdA1 ILE 78 HB 0.24 -0.03 -0.03 -0.04 1.89 2.03 2ofdA1 ILE 78 HG12 0.04 0.04 -0.10 -0.04 1.49 1.42 2ofdA1 ILE 78 HG13 0.09 -0.08 -0.49 -0.04 1.21 0.69 2ofdA1 ILE 78 HG23 -0.11 0.00 -0.24 -0.04 0.93 0.55 2ofdA1 ILE 78 HD13 0.05 -0.01 -0.34 -0.04 0.88 0.55 2ofdA1 VAL 79 H 0.09 0.38 0.22 -0.55 8.24 8.39 2ofdA1 VAL 79 HA 0.05 0.18 0.88 -0.75 4.13 4.49 2ofdA1 VAL 79 HB 0.04 -0.09 0.07 -0.04 2.12 2.11 2ofdA1 VAL 79 HG13 -0.00 0.04 -0.07 -0.04 0.97 0.89 2ofdA1 VAL 79 HG23 0.05 0.01 -0.21 -0.04 0.95 0.76 2ofdA1 THR 80 H 0.01 0.19 0.08 -0.55 8.28 8.00 2ofdA1 THR 80 HA -0.04 0.24 1.05 -0.75 4.39 4.89 2ofdA1 THR 80 HB -0.04 -0.13 0.19 -0.04 4.32 4.30 2ofdA1 THR 80 HG23 -0.30 0.02 -0.29 -0.04 1.22 0.61 2ofdA1 ASN 81 H 0.04 0.14 0.26 -0.55 8.53 8.43 2ofdA1 ASN 81 HA 0.05 0.01 0.40 -0.75 4.76 4.47 2ofdA1 ASN 81 HB2 0.02 0.17 0.03 -0.04 2.88 3.07 2ofdA1 ASN 81 HB3 0.03 0.03 0.19 -0.04 2.79 3.00 2ofdA1 ASN 81 HD21 0.04 0.01 0.01 -0.04 7.03 7.05 2ofdA1 ASN 81 HD22 0.03 0.11 -0.06 -0.04 7.74 7.78 2ofdA1 LEU 82 H 0.05 0.10 -0.16 -0.55 8.37 7.81 2ofdA1 LEU 82 HA 0.02 0.02 0.33 -0.75 4.35 3.96 2ofdA1 LEU 82 HB2 0.04 -0.04 -0.05 -0.04 1.64 1.56 2ofdA1 LEU 82 HB3 0.02 0.20 -0.04 -0.04 1.64 1.78 2ofdA1 LEU 82 HG 0.03 -0.03 -0.28 -0.04 1.64 1.33 2ofdA1 LEU 82 HD13 0.00 0.02 -0.23 -0.04 0.93 0.69 2ofdA1 LEU 82 HD23 0.01 0.02 -0.19 -0.04 0.89 0.69 2ofdA1 ALA 83 H 0.01 0.07 0.18 -0.55 8.40 8.12 2ofdA1 ALA 83 HA 0.02 0.18 0.64 -0.75 4.34 4.42 2ofdA1 ALA 83 HB3 0.01 0.00 0.11 -0.04 1.41 1.48 2ofdA1 ALA 84 H 0.01 0.17 0.12 -0.55 8.40 8.16 2ofdA1 ALA 84 HA 0.01 0.15 0.31 -0.75 4.34 4.06 2ofdA1 ALA 84 HB3 0.00 0.02 0.07 -0.04 1.41 1.47 2ofdA1 ASP 85 H 0.00 0.03 -0.32 -0.55 8.40 7.56 2ofdA1 ASP 85 HA -0.01 0.20 0.67 -0.75 4.63 4.74 2ofdA1 ASP 85 HB2 -0.00 0.02 0.11 -0.04 2.71 2.80 2ofdA1 ASP 85 HB3 -0.00 0.02 -0.00 -0.04 2.70 2.68 2ofdA1 GLU 86 H -0.00 0.44 -0.57 -0.55 8.60 7.92 2ofdA1 GLU 86 HA -0.01 0.12 0.79 -0.75 4.29 4.44 2ofdA1 GLU 86 HB2 0.00 0.08 0.15 -0.04 2.09 2.28 2ofdA1 GLU 86 HB3 -0.01 0.00 0.05 -0.04 1.99 1.99 2ofdA1 GLU 86 HG2 -0.02 0.06 -0.07 -0.04 2.34 2.27 2ofdA1 GLU 86 HG3 -0.01 -0.10 -0.13 -0.04 2.34 2.06 2ofdA1 THR 87 H -0.01 0.22 -0.30 -0.55 8.28 7.64 2ofdA1 THR 87 HA -0.02 0.23 0.52 -0.75 4.39 4.37 2ofdA1 THR 87 HB -0.02 -0.09 0.10 -0.04 4.32 4.28 2ofdA1 THR 87 HG23 -0.02 0.06 -0.05 -0.04 1.22 1.16 2ofdA1 GLY 88 H -0.03 0.22 0.05 -0.55 8.43 8.12 2ofdA1 GLY 88 HA2 0.00 0.11 0.22 -0.51 4.01 3.83 2ofdA1 GLY 88 HA3 -0.02 0.09 0.17 -0.51 4.01 3.74 2ofdA1 MET 89 H 0.02 0.12 -0.18 -0.55 8.47 7.88 2ofdA1 MET 89 HA 0.10 0.08 0.37 -0.75 4.52 4.32 2ofdA1 MET 89 HB2 0.09 0.08 -0.01 -0.04 2.15 2.26 2ofdA1 MET 89 HB3 0.06 0.03 0.02 -0.04 2.03 2.11 2ofdA1 MET 89 HG2 0.02 -0.09 -0.02 -0.04 2.63 2.50 2ofdA1 MET 89 HG3 0.04 0.03 -0.15 -0.04 2.56 2.43 2ofdA1 MET 89 HE3 0.05 0.01 -0.06 -0.04 2.10 2.06 2ofdA1 VAL 90 H 0.02 0.07 -0.45 -0.55 8.24 7.33 2ofdA1 VAL 90 HA 0.02 0.10 0.46 -0.75 4.13 3.95 2ofdA1 VAL 90 HB -0.01 0.11 0.07 -0.04 2.12 2.26 2ofdA1 VAL 90 HG13 -0.02 0.02 -0.10 -0.04 0.97 0.82 2ofdA1 VAL 90 HG23 0.01 0.05 0.04 -0.04 0.95 1.00 2ofdA1 ILE 91 H 0.01 0.44 -0.19 -0.55 8.25 7.95 2ofdA1 ILE 91 HA -0.10 0.02 0.27 -0.75 4.18 3.62 2ofdA1 ILE 91 HB 0.05 0.05 0.00 -0.04 1.89 1.95 2ofdA1 ILE 91 HG12 -0.01 0.13 -0.15 -0.04 1.49 1.43 2ofdA1 ILE 91 HG13 0.01 -0.00 -0.14 -0.04 1.21 1.03 2ofdA1 ILE 91 HG23 0.11 -0.01 -0.25 -0.04 0.93 0.73 2ofdA1 ILE 91 HD13 -0.05 -0.01 -0.10 -0.04 0.88 0.67 2ofdA1 ASN 92 H 0.10 0.62 -0.20 -0.55 8.53 8.50 2ofdA1 ASN 92 HA 0.35 0.03 0.18 -0.75 4.76 4.56 2ofdA1 ASN 92 HB2 0.18 0.07 -0.03 -0.04 2.88 3.06 2ofdA1 ASN 92 HB3 0.20 0.06 -0.09 -0.04 2.79 2.92 2ofdA1 ASN 92 HD21 0.33 -0.01 -0.31 -0.04 7.03 7.00 2ofdA1 ASN 92 HD22 0.29 0.02 -0.04 -0.04 7.74 7.98 2ofdA1 GLN 93 H 0.01 0.38 -0.41 -0.55 8.47 7.91 2ofdA1 GLN 93 HA -0.69 0.03 0.34 -0.75 4.36 3.29 2ofdA1 GLN 93 HB2 0.09 0.06 0.08 -0.04 2.15 2.35 2ofdA1 GLN 93 HB3 -0.03 0.11 0.06 -0.04 2.02 2.12 2ofdA1 GLN 93 HG2 -0.07 -0.04 -0.13 -0.04 2.40 2.12 2ofdA1 GLN 93 HG3 0.05 -0.03 0.02 -0.04 2.39 2.40 2ofdA1 GLN 93 HE21 0.13 0.00 -0.03 -0.04 6.97 7.02 2ofdA1 GLN 93 HE22 0.20 0.01 -0.04 -0.04 7.69 7.82 2ofdA1 GLN 94 H -0.16 0.40 -0.33 -0.55 8.47 7.84 2ofdA1 GLN 94 HA -0.18 -0.02 0.31 -0.75 4.36 3.71 2ofdA1 GLN 94 HB2 -0.35 0.22 0.09 -0.04 2.15 2.07 2ofdA1 GLN 94 HB3 -0.30 -0.14 0.06 -0.04 2.02 1.60 2ofdA1 GLN 94 HG2 -0.12 -0.07 0.00 -0.04 2.40 2.17 2ofdA1 GLN 94 HG3 -0.11 0.24 0.02 -0.04 2.39 2.50 2ofdA1 GLN 94 HE21 -0.06 -0.02 -0.08 -0.04 6.97 6.76 2ofdA1 GLN 94 HE22 -0.06 0.01 -0.07 -0.04 7.69 7.53 2ofdA1 TYR 95 H -0.23 0.40 -0.57 -0.55 8.29 7.34 2ofdA1 TYR 95 HA -0.40 -0.02 0.21 -0.75 4.56 3.59 2ofdA1 TYR 95 HB2 -0.49 0.16 -0.09 -0.04 3.06 2.60 2ofdA1 TYR 95 HB3 -0.85 0.01 -0.06 -0.04 2.98 2.04 2ofdA1 TYR 95 HD2 -0.19 0.18 -0.10 -0.04 7.15 7.01 2ofdA1 TYR 95 HE2 0.01 -0.05 -0.23 -0.04 6.85 6.54 2ofdA1 TYR 96 H -0.26 0.44 -0.43 -0.55 8.29 7.48 2ofdA1 TYR 96 HA -0.14 0.17 0.68 -0.75 4.56 4.52 2ofdA1 TYR 96 HB2 -0.57 0.05 0.06 -0.04 3.06 2.55 2ofdA1 TYR 96 HB3 0.01 -0.02 0.14 -0.04 2.98 3.07 2ofdA1 TYR 96 HD2 -0.58 0.05 -0.05 -0.04 7.15 6.53 2ofdA1 TYR 96 HE2 -0.12 0.03 -0.14 -0.04 6.85 6.58 2ofdA1 SER 97 H -0.16 0.16 -0.22 -0.55 8.46 7.70 2ofdA1 SER 97 HA -0.01 0.19 0.83 -0.75 4.49 4.75 2ofdA1 SER 97 HB2 -0.10 -0.03 -0.02 -0.04 3.95 3.76 2ofdA1 SER 97 HB3 -0.05 -0.04 -0.10 -0.04 3.93 3.69 2ofdA1 GLN 98 H -0.17 0.57 0.28 -0.55 8.47 8.60 2ofdA1 GLN 98 HA -0.09 0.14 0.63 -0.75 4.36 4.29 2ofdA1 GLN 98 HB2 -0.12 0.04 0.07 -0.04 2.15 2.10 2ofdA1 GLN 98 HB3 -0.19 0.08 0.19 -0.04 2.02 2.05 2ofdA1 GLN 98 HG2 -0.12 -0.23 -0.16 -0.04 2.40 1.86 2ofdA1 GLN 98 HG3 -0.08 0.05 0.04 -0.04 2.39 2.36 2ofdA1 GLN 98 HE21 -0.10 0.06 -0.04 -0.04 6.97 6.85 2ofdA1 GLN 98 HE22 -0.11 -0.12 -0.04 -0.04 7.69 7.37 2ofdA1 LYS 99 H -0.08 0.18 0.18 -0.55 8.42 8.16 2ofdA1 LYS 99 HA -0.09 0.12 0.12 -0.75 4.32 3.72 2ofdA1 LYS 99 HB2 -0.05 0.06 0.16 -0.04 1.87 1.99 2ofdA1 LYS 99 HB3 -0.06 -0.04 0.13 -0.04 1.79 1.78 2ofdA1 LYS 99 HG2 -0.06 -0.00 -0.14 -0.04 1.46 1.22 2ofdA1 LYS 99 HG3 -0.06 0.04 0.02 -0.04 1.46 1.42 2ofdA1 LYS 99 HD2 -0.04 0.02 0.02 -0.04 1.69 1.65 2ofdA1 LYS 99 HD3 -0.04 -0.01 -0.01 -0.04 1.68 1.58 2ofdA1 LYS 99 HE2 -0.04 0.02 -0.02 -0.04 2.99 2.92 2ofdA1 LYS 99 HE3 -0.03 0.02 -0.01 -0.04 2.99 2.93 2ofdA1 ASN 100 H -0.09 0.08 -0.03 -0.55 8.53 7.94 2ofdA1 ASN 100 HA -0.08 0.13 0.45 -0.75 4.76 4.51 2ofdA1 ASN 100 HB2 -0.06 0.07 0.04 -0.04 2.88 2.89 2ofdA1 ASN 100 HB3 -0.06 0.02 0.08 -0.04 2.79 2.79 2ofdA1 ASN 100 HD21 -0.06 0.01 -0.04 -0.04 7.03 6.89 2ofdA1 ASN 100 HD22 -0.05 0.05 -0.03 -0.04 7.74 7.67 2ofdA1 ARG 101 H -0.18 0.07 -0.20 -0.55 8.46 7.59 2ofdA1 ARG 101 HA -0.16 0.07 0.53 -0.75 4.34 4.04 2ofdA1 ARG 101 HB2 -0.39 0.25 -0.08 -0.04 1.90 1.63 2ofdA1 ARG 101 HB3 -0.95 -0.01 -0.21 -0.04 1.80 0.58 2ofdA1 ARG 101 HG2 -0.25 -0.05 -0.10 -0.04 1.67 1.23 2ofdA1 ARG 101 HG3 -0.30 -0.03 -0.06 -0.04 1.67 1.23 2ofdA1 ARG 101 HD2 -1.04 0.06 -0.16 -0.04 3.22 2.05 2ofdA1 ARG 101 HD3 -0.53 0.01 -0.13 -0.04 3.22 2.53 2ofdA1 GLU 102 H -0.21 0.66 -0.06 -0.55 8.60 8.44 2ofdA1 GLU 102 HA -0.37 0.20 0.45 -0.75 4.29 3.81 2ofdA1 GLU 102 HB2 -0.16 0.04 -0.05 -0.04 2.09 1.87 2ofdA1 GLU 102 HB3 -0.20 -0.02 -0.12 -0.04 1.99 1.62 2ofdA1 GLU 102 HG2 -0.27 0.27 -0.36 -0.04 2.34 1.93 2ofdA1 GLU 102 HG3 -0.19 -0.01 -0.35 -0.04 2.34 1.76 2ofdA1 GLU 103 H -0.16 0.48 -0.18 -0.55 8.60 8.20 2ofdA1 GLU 103 HA -0.17 0.03 0.40 -0.75 4.29 3.79 2ofdA1 GLU 103 HB2 -0.10 0.05 0.13 -0.04 2.09 2.13 2ofdA1 GLU 103 HB3 -0.09 -0.02 -0.00 -0.04 1.99 1.84 2ofdA1 GLU 103 HG2 -0.08 -0.02 0.01 -0.04 2.34 2.21 2ofdA1 GLU 103 HG3 -0.10 0.10 0.06 -0.04 2.34 2.35 2ofdA1 ALA 104 H -0.15 0.35 -0.30 -0.55 8.40 7.75 2ofdA1 ALA 104 HA -0.14 0.02 0.49 -0.75 4.34 3.96 2ofdA1 ALA 104 HB3 -0.07 0.04 0.12 -0.04 1.41 1.46 2ofdA1 ARG 105 H -0.47 0.45 -0.16 -0.55 8.46 7.72 2ofdA1 ARG 105 HA -1.25 -0.03 0.37 -0.75 4.34 2.67 2ofdA1 ARG 105 HB2 -2.01 -0.08 0.01 -0.04 1.90 -0.22 2ofdA1 ARG 105 HB3 -0.94 0.21 0.17 -0.04 1.80 1.21 2ofdA1 ARG 105 HG2 -1.27 0.02 -0.34 -0.04 1.67 0.04 2ofdA1 ARG 105 HG3 -2.65 -0.08 -0.15 -0.04 1.67 -1.25 2ofdA1 ARG 105 HD2 -0.49 -0.06 -0.15 -0.04 3.22 2.47 2ofdA1 ARG 105 HD3 -1.15 -0.08 -0.17 -0.04 3.22 1.78 2ofdA1 GLU 106 H -0.46 0.51 -0.11 -0.55 8.60 8.00 2ofdA1 GLU 106 HA -0.45 0.01 0.31 -0.75 4.29 3.41 2ofdA1 GLU 106 HB2 -0.19 0.05 0.09 -0.04 2.09 1.99 2ofdA1 GLU 106 HB3 -0.11 -0.04 0.03 -0.04 1.99 1.83 2ofdA1 GLU 106 HG2 -0.26 -0.05 -0.01 -0.04 2.34 1.98 2ofdA1 GLU 106 HG3 -0.46 0.10 0.02 -0.04 2.34 1.95 2ofdA1 ARG 107 H -0.17 0.35 -0.46 -0.55 8.46 7.63 2ofdA1 ARG 107 HA -0.03 0.01 0.45 -0.75 4.34 4.03 2ofdA1 ARG 107 HB2 -0.07 0.21 0.17 -0.04 1.90 2.17 2ofdA1 ARG 107 HB3 -0.00 -0.09 0.04 -0.04 1.80 1.71 2ofdA1 ARG 107 HG2 -0.02 -0.04 0.06 -0.04 1.67 1.63 2ofdA1 ARG 107 HG3 -0.06 0.11 0.04 -0.04 1.67 1.72 2ofdA1 ARG 107 HD2 0.01 -0.03 0.05 -0.04 3.22 3.21 2ofdA1 ARG 107 HD3 -0.01 -0.06 0.02 -0.04 3.22 3.13 2ofdA1 GLN 108 H -0.04 0.41 -0.34 -0.55 8.47 7.96 2ofdA1 GLN 108 HA 0.18 0.02 0.34 -0.75 4.36 4.14 2ofdA1 GLN 108 HB2 0.06 0.02 -0.19 -0.04 2.15 1.99 2ofdA1 GLN 108 HB3 0.08 -0.01 0.09 -0.04 2.02 2.15 2ofdA1 GLN 108 HG2 0.18 0.03 -0.02 -0.04 2.40 2.54 2ofdA1 GLN 108 HG3 0.12 0.07 -0.12 -0.04 2.39 2.43 2ofdA1 GLN 108 HE21 0.02 -0.10 0.02 -0.04 6.97 6.87 2ofdA1 GLN 108 HE22 0.04 0.42 0.06 -0.04 7.69 8.18 2ofdA1 LEU 109 H 0.13 0.01 0.01 -0.55 8.37 7.97 2ofdA1 LEU 109 HA 0.08 0.10 0.52 -0.75 4.35 4.29 2ofdA1 LEU 109 HB2 0.12 -0.05 0.08 -0.04 1.64 1.75 2ofdA1 LEU 109 HB3 0.14 0.03 -0.00 -0.04 1.64 1.77 2ofdA1 LEU 109 HG 0.04 0.01 -0.07 -0.04 1.64 1.58 2ofdA1 LEU 109 HD13 0.07 0.01 0.07 -0.04 0.93 1.04 2ofdA1 LEU 109 HD23 0.07 0.03 0.04 -0.04 0.89 0.99 2ofdA1 SER 110 H 0.08 0.16 0.25 -0.55 8.46 8.41 2ofdA1 SER 110 HA 0.06 0.16 0.75 -0.75 4.49 4.70 2ofdA1 SER 110 HB2 0.10 -0.03 0.21 -0.04 3.95 4.19 2ofdA1 SER 110 HB3 0.01 0.11 0.16 -0.04 3.93 4.17 2ofdA1 ASN 111 H 0.15 0.16 0.02 -0.55 8.53 8.30 2ofdA1 ASN 111 HA 0.19 0.21 0.26 -0.75 4.76 4.66 2ofdA1 ASN 111 HB2 0.08 0.03 0.19 -0.04 2.88 3.14 2ofdA1 ASN 111 HB3 0.12 0.03 0.30 -0.04 2.79 3.20 2ofdA1 ASN 111 HD21 0.07 0.02 -0.03 -0.04 7.03 7.05 2ofdA1 ASN 111 HD22 0.10 -0.12 -0.39 -0.04 7.74 7.29 2ofdA1 TYR 112 H 0.14 0.53 0.31 -0.55 8.29 8.73 2ofdA1 TYR 112 HA 0.03 0.13 0.78 -0.75 4.56 4.74 2ofdA1 TYR 112 HB2 0.05 0.12 -0.19 -0.04 3.06 3.00 2ofdA1 TYR 112 HB3 0.03 -0.09 -0.10 -0.04 2.98 2.78 2ofdA1 TYR 112 HD2 0.02 -0.02 -0.04 -0.04 7.15 7.07 2ofdA1 TYR 112 HE2 0.02 0.01 0.03 -0.04 6.85 6.87 2ofdA1 GLU 113 H -0.56 0.26 0.24 -0.55 8.60 7.99 2ofdA1 GLU 113 HA -0.31 0.28 0.83 -0.75 4.29 4.34 2ofdA1 GLU 113 HB2 -0.16 0.00 0.09 -0.04 2.09 1.98 2ofdA1 GLU 113 HB3 -0.13 -0.01 0.02 -0.04 1.99 1.83 2ofdA1 GLU 113 HG2 -0.15 -0.04 0.02 -0.04 2.34 2.12 2ofdA1 GLU 113 HG3 -0.16 0.00 -0.11 -0.04 2.34 2.03 2ofdA1 VAL 114 H -0.16 0.52 0.36 -0.55 8.24 8.41 2ofdA1 VAL 114 HA -0.14 0.10 0.65 -0.75 4.13 3.99 2ofdA1 VAL 114 HB -0.22 0.09 -0.16 -0.04 2.12 1.79 2ofdA1 VAL 114 HG13 0.05 0.01 -0.17 -0.04 0.97 0.82 2ofdA1 VAL 114 HG23 0.05 0.04 0.05 -0.04 0.95 1.05 2ofdA1 LYS 115 H -0.01 0.18 0.17 -0.55 8.42 8.21 2ofdA1 LYS 115 HA 0.07 0.34 1.08 -0.75 4.32 5.06 2ofdA1 LYS 115 HB2 -0.00 -0.03 0.04 -0.04 1.87 1.84 2ofdA1 LYS 115 HB3 0.01 0.04 -0.11 -0.04 1.79 1.69 2ofdA1 LYS 115 HG2 -0.07 -0.01 -0.32 -0.04 1.46 1.02 2ofdA1 LYS 115 HG3 -0.05 -0.08 -0.17 -0.04 1.46 1.12 2ofdA1 LYS 115 HD2 -0.02 -0.02 -0.06 -0.04 1.69 1.55 2ofdA1 LYS 115 HD3 -0.04 0.20 -0.11 -0.04 1.68 1.69 2ofdA1 LYS 115 HE2 -0.04 -0.02 -0.05 -0.04 2.99 2.83 2ofdA1 LYS 115 HE3 -0.04 0.03 -0.03 -0.04 2.99 2.90 2ofdA1 ASN 116 H 0.20 0.43 0.20 -0.55 8.53 8.81 2ofdA1 ASN 116 HA 0.08 0.22 0.82 -0.75 4.76 5.13 2ofdA1 ASN 116 HB2 0.12 -0.10 0.25 -0.04 2.88 3.11 2ofdA1 ASN 116 HB3 0.22 0.07 0.11 -0.04 2.79 3.15 2ofdA1 ASN 116 HD21 0.31 0.04 -0.01 -0.04 7.03 7.33 2ofdA1 ASN 116 HD22 0.36 0.03 0.04 -0.04 7.74 8.13 2ofdA1 ALA 117 H 0.06 0.13 0.17 -0.55 8.40 8.22 2ofdA1 ALA 117 HA 0.03 0.16 0.34 -0.75 4.34 4.12 2ofdA1 ALA 117 HB3 0.03 0.02 0.10 -0.04 1.41 1.53 2ofdA1 LYS 118 H 0.07 -0.05 -0.24 -0.55 8.42 7.65 2ofdA1 LYS 118 HA 0.03 0.22 0.64 -0.75 4.32 4.45 2ofdA1 LYS 118 HB2 0.07 -0.12 0.03 -0.04 1.87 1.82 2ofdA1 LYS 118 HB3 0.04 0.07 0.09 -0.04 1.79 1.95 2ofdA1 LYS 118 HG2 0.03 0.09 0.01 -0.04 1.46 1.55 2ofdA1 LYS 118 HG3 0.04 -0.07 -0.07 -0.04 1.46 1.32 2ofdA1 LYS 118 HD2 0.08 -0.10 -0.01 -0.04 1.69 1.62 2ofdA1 LYS 118 HD3 0.04 0.04 -0.01 -0.04 1.68 1.72 2ofdA1 LYS 118 HE2 0.03 0.07 -0.02 -0.04 2.99 3.03 2ofdA1 LYS 118 HE3 0.04 -0.02 -0.03 -0.04 2.99 2.93 2ofdA1 GLY 119 H 0.04 0.36 -0.42 -0.55 8.43 7.86 2ofdA1 GLY 119 HA2 -0.00 0.08 0.21 -0.51 4.01 3.79 2ofdA1 GLY 119 HA3 -0.01 0.17 0.53 -0.51 4.01 4.19 2ofdA1 ARG 120 H 0.02 -0.09 -0.17 -0.55 8.46 7.66 2ofdA1 ARG 120 HA -0.16 0.19 0.57 -0.75 4.34 4.18 2ofdA1 ARG 120 HB2 -0.03 0.03 -0.01 -0.04 1.90 1.85 2ofdA1 ARG 120 HB3 -0.13 -0.12 0.02 -0.04 1.80 1.52 2ofdA1 ARG 120 HG2 -0.81 0.11 -0.06 -0.04 1.67 0.87 2ofdA1 ARG 120 HG3 -0.23 0.16 0.03 -0.04 1.67 1.59 2ofdA1 ARG 120 HD2 -0.15 -0.04 -0.12 -0.04 3.22 2.87 2ofdA1 ARG 120 HD3 -0.14 -0.05 -0.10 -0.04 3.22 2.88 2ofdA1 ASN 121 H -0.32 0.18 0.22 -0.55 8.53 8.06 2ofdA1 ASN 121 HA -0.19 0.25 0.87 -0.75 4.76 4.93 2ofdA1 ASN 121 HB2 -0.15 0.07 0.04 -0.04 2.88 2.79 2ofdA1 ASN 121 HB3 -0.21 -0.03 0.04 -0.04 2.79 2.54 2ofdA1 ASN 121 HD21 -0.12 0.01 -0.14 -0.04 7.03 6.74 2ofdA1 ASN 121 HD22 -0.14 -0.02 -0.17 -0.04 7.74 7.38 2ofdA1 PHE 122 H -0.06 0.51 0.34 -0.55 8.34 8.57 2ofdA1 PHE 122 HA -0.32 0.21 0.93 -0.75 4.62 4.69 2ofdA1 PHE 122 HB2 -0.32 -0.00 0.05 -0.04 3.15 2.84 2ofdA1 PHE 122 HB3 -0.57 0.02 -0.03 -0.04 3.06 2.44 2ofdA1 PHE 122 HD2 -0.83 0.13 -0.10 -0.04 7.28 6.44 2ofdA1 PHE 122 HE2 -0.63 -0.07 -0.13 -0.04 7.38 6.51 2ofdA1 PHE 122 HZ -0.05 -0.06 -0.14 -0.04 7.32 7.02 2ofdA1 GLU 123 H -0.08 0.59 0.33 -0.55 8.60 8.89 2ofdA1 GLU 123 HA -0.06 0.31 1.13 -0.75 4.29 4.92 2ofdA1 GLU 123 HB2 -0.09 -0.05 -0.12 -0.04 2.09 1.80 2ofdA1 GLU 123 HB3 -0.06 -0.05 0.03 -0.04 1.99 1.87 2ofdA1 GLU 123 HG2 -0.01 -0.01 -0.35 -0.04 2.34 1.93 2ofdA1 GLU 123 HG3 -0.04 0.09 -0.07 -0.04 2.34 2.28 2ofdA1 ILE 124 H 0.04 0.64 0.36 -0.55 8.25 8.73 2ofdA1 ILE 124 HA 0.06 0.34 0.98 -0.75 4.18 4.80 2ofdA1 ILE 124 HB 0.05 -0.06 0.06 -0.04 1.89 1.90 2ofdA1 ILE 124 HG12 0.07 0.03 -0.03 -0.04 1.49 1.52 2ofdA1 ILE 124 HG13 0.01 -0.09 -0.33 -0.04 1.21 0.76 2ofdA1 ILE 124 HG23 0.01 0.02 -0.22 -0.04 0.93 0.70 2ofdA1 ILE 124 HD13 -0.40 -0.02 -0.13 -0.04 0.88 0.29 2ofdA1 VAL 125 H 0.03 0.57 0.27 -0.55 8.24 8.56 2ofdA1 VAL 125 HA 0.12 0.26 0.95 -0.75 4.13 4.70 2ofdA1 VAL 125 HB 0.03 -0.09 0.09 -0.04 2.12 2.11 2ofdA1 VAL 125 HG13 0.06 0.03 -0.11 -0.04 0.97 0.91 2ofdA1 VAL 125 HG23 0.01 -0.00 -0.20 -0.04 0.95 0.72 2ofdA1 TYR 126 H 0.33 0.75 0.27 -0.55 8.29 9.10 2ofdA1 TYR 126 HA 0.12 0.08 0.98 -0.75 4.56 4.98 2ofdA1 TYR 126 HB2 0.09 0.03 0.25 -0.04 3.06 3.39 2ofdA1 TYR 126 HB3 0.10 0.01 -0.14 -0.04 2.98 2.90 2ofdA1 TYR 126 HD2 0.10 0.12 -0.07 -0.04 7.15 7.26 2ofdA1 TYR 126 HE2 0.06 -0.01 -0.21 -0.04 6.85 6.66 2ofdA1 THR 127 H 0.14 0.28 0.27 -0.55 8.28 8.43 2ofdA1 THR 127 HA 0.09 0.11 0.60 -0.75 4.39 4.44 2ofdA1 THR 127 HB 0.05 -0.01 0.05 -0.04 4.32 4.36 2ofdA1 THR 127 HG23 0.04 0.01 -0.04 -0.04 1.22 1.19 2ofdA1 GLU 128 H 0.23 0.34 0.16 -0.55 8.60 8.79 2ofdA1 GLU 128 HA 0.11 0.12 0.54 -0.75 4.29 4.30 2ofdA1 GLU 128 HB2 0.36 -0.13 0.31 -0.04 2.09 2.60 2ofdA1 GLU 128 HB3 0.18 0.13 0.20 -0.04 1.99 2.47 2ofdA1 GLU 128 HG2 0.03 0.10 0.14 -0.04 2.34 2.58 2ofdA1 GLU 128 HG3 -0.03 -0.09 -0.11 -0.04 2.34 2.07 2ofdA1 ALA 129 H 0.11 0.16 -0.02 -0.55 8.40 8.10 2ofdA1 ALA 129 HA 0.08 0.17 0.75 -0.75 4.34 4.59 2ofdA1 ALA 129 HB3 0.08 0.05 0.08 -0.04 1.41 1.58 2ofdA1 GLU 130 H 0.08 0.14 -0.05 -0.55 8.60 8.23 2ofdA1 GLU 130 HA 0.06 0.22 0.90 -0.75 4.29 4.71 2ofdA1 GLU 130 HB2 0.05 -0.04 0.01 -0.04 2.09 2.07 2ofdA1 GLU 130 HB3 0.05 -0.00 0.09 -0.04 1.99 2.08 2ofdA1 GLU 130 HG2 0.04 -0.13 -0.29 -0.04 2.34 1.93 2ofdA1 GLU 130 HG3 0.04 -0.01 -0.04 -0.04 2.34 2.29 2ofdA1 GLY 131 H 0.10 0.16 0.15 -0.55 8.43 8.30 2ofdA1 GLY 131 HA2 0.07 0.05 0.34 -0.51 4.01 3.95 2ofdA1 GLY 131 HA3 0.05 0.07 0.62 -0.51 4.01 4.24 2ofdA1 ASN 132 H -0.04 0.11 0.16 -0.55 8.53 8.21 2ofdA1 ASN 132 HA -0.20 0.17 0.71 -0.75 4.76 4.68 2ofdA1 ASN 132 HB2 -0.19 -0.06 0.11 -0.04 2.88 2.70 2ofdA1 ASN 132 HB3 -0.40 0.21 0.23 -0.04 2.79 2.79 2ofdA1 ASN 132 HD21 -0.51 -0.11 -0.04 -0.04 7.03 6.33 2ofdA1 ASN 132 HD22 -0.71 0.71 0.10 -0.04 7.74 7.80 2ofdA1 ASP 133 H 0.03 0.08 -0.11 -0.55 8.40 7.85 2ofdA1 ASP 133 HA -0.01 0.19 0.95 -0.75 4.63 5.00 2ofdA1 ASP 133 HB2 0.01 -0.01 -0.01 -0.04 2.71 2.66 2ofdA1 ASP 133 HB3 0.07 -0.03 0.17 -0.04 2.70 2.87 2ofdA1 LEU 134 H 0.02 0.76 0.18 -0.55 8.37 8.78 2ofdA1 LEU 134 HA 0.18 0.19 0.60 -0.75 4.35 4.57 2ofdA1 LEU 134 HB2 0.16 -0.01 0.11 -0.04 1.64 1.85 2ofdA1 LEU 134 HB3 0.31 0.03 0.04 -0.04 1.64 1.98 2ofdA1 LEU 134 HG 0.15 -0.09 -0.43 -0.04 1.64 1.24 2ofdA1 LEU 134 HD13 0.13 -0.01 -0.14 -0.04 0.93 0.87 2ofdA1 LEU 134 HD23 0.07 0.01 -0.37 -0.04 0.89 0.57 2ofdA1 HIS 135 H 0.31 0.54 0.41 -0.55 8.41 9.12 2ofdA1 HIS 135 HA 0.04 0.23 1.06 -0.75 4.63 5.21 2ofdA1 HIS 135 HB2 0.08 -0.16 0.14 -0.04 3.26 3.29 2ofdA1 HIS 135 HB3 0.05 0.03 0.03 -0.04 3.20 3.27 2ofdA1 HIS 135 HD2 0.06 0.16 -0.17 -0.04 6.97 6.98 2ofdA1 HIS 135 HE1 0.02 -0.02 -0.09 -0.04 7.75 7.62 2ofdA1 ALA 136 H -0.02 0.79 0.39 -0.55 8.40 9.01 2ofdA1 ALA 136 HA -0.07 0.14 1.11 -0.75 4.34 4.76 2ofdA1 ALA 136 HB3 -0.56 0.01 -0.15 -0.04 1.41 0.67 2ofdA1 ASN 137 H 0.03 0.72 0.39 -0.55 8.53 9.12 2ofdA1 ASN 137 HA 0.18 0.20 1.06 -0.75 4.76 5.44 2ofdA1 ASN 137 HB2 0.02 -0.02 0.18 -0.04 2.88 3.02 2ofdA1 ASN 137 HB3 0.08 0.01 -0.03 -0.04 2.79 2.81 2ofdA1 ASN 137 HD21 -0.02 0.00 -0.03 -0.04 7.03 6.94 2ofdA1 ASN 137 HD22 -0.08 -0.01 -0.01 -0.04 7.74 7.60 2ofdA1 LEU 138 H 0.17 0.80 0.36 -0.55 8.37 9.16 2ofdA1 LEU 138 HA 0.11 0.27 1.07 -0.75 4.35 5.04 2ofdA1 LEU 138 HB2 0.29 0.00 -0.01 -0.04 1.64 1.88 2ofdA1 LEU 138 HB3 0.13 -0.02 0.11 -0.04 1.64 1.82 2ofdA1 LEU 138 HG -0.02 -0.05 -0.33 -0.04 1.64 1.20 2ofdA1 LEU 138 HD13 0.09 0.04 -0.11 -0.04 0.93 0.91 2ofdA1 LEU 138 HD23 0.00 -0.02 -0.12 -0.04 0.89 0.71 2ofdA1 ILE 139 H 0.00 0.82 0.29 -0.55 8.25 8.81 2ofdA1 ILE 139 HA 0.05 0.23 1.02 -0.75 4.18 4.72 2ofdA1 ILE 139 HB -0.06 -0.06 0.08 -0.04 1.89 1.81 2ofdA1 ILE 139 HG12 -0.09 0.03 -0.18 -0.04 1.49 1.22 2ofdA1 ILE 139 HG13 0.01 -0.06 -0.40 -0.04 1.21 0.72 2ofdA1 ILE 139 HG23 -0.07 0.01 -0.15 -0.04 0.93 0.68 2ofdA1 ILE 139 HD13 -0.10 0.00 -0.11 -0.04 0.88 0.63 2ofdA1 ILE 140 H -0.07 0.78 0.39 -0.55 8.25 8.81 2ofdA1 ILE 140 HA -0.39 0.12 0.86 -0.75 4.18 4.02 2ofdA1 ILE 140 HB -0.14 -0.05 0.23 -0.04 1.89 1.89 2ofdA1 ILE 140 HG12 -0.34 0.00 -0.15 -0.04 1.49 0.96 2ofdA1 ILE 140 HG13 -0.18 0.04 -0.21 -0.04 1.21 0.83 2ofdA1 ILE 140 HG23 -0.50 -0.03 -0.11 -0.04 0.93 0.26 2ofdA1 ILE 140 HD13 -0.32 -0.01 -0.14 -0.04 0.88 0.37 2ofdA1 GLY 141 H -0.58 0.78 0.30 -0.55 8.43 8.38 2ofdA1 GLY 141 HA2 -0.17 0.13 0.38 -0.51 4.01 3.85 2ofdA1 GLY 141 HA3 -0.29 0.01 0.27 -0.51 4.01 3.49