============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 12 rings ring int. center anis. iso. PHE 20 1.000 -22.943 36.775 5.029 -99.200 -91.000 TRP 32 1.040 -21.545 45.482 2.158 -99.200 -91.000 TRP6 32 1.020 -22.652 45.126 4.220 -99.200 -91.000 HIS 43 0.900 -17.246 32.632 -11.474 -99.200 -91.000 PHE 45 1.000 -22.019 34.704 -2.590 -99.200 -91.000 PHE 50 1.000 -22.481 19.448 8.276 -99.200 -91.000 HIS 63 0.900 -25.841 23.723 -2.791 -99.200 -91.000 PHE 64 1.000 -28.666 26.078 7.168 -99.200 -91.000 HIS 71 0.900 -29.282 24.613 -6.338 -99.200 -91.000 HIS 80 0.900 -30.949 22.708 -1.510 -99.200 -91.000 HIS 110 0.900 -34.917 27.978 8.431 -99.200 -91.000 HIS 120 0.900 -19.744 25.661 -6.079 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2nnxC1 ALA 1 HA 0.03 0.11 0.19 -0.75 4.34 3.92 2nnxC1 ALA 1 HB3 0.02 -0.03 -0.00 -0.04 1.41 1.35 2nnxC1 THR 2 H 0.03 -0.08 0.21 -0.55 8.28 7.89 2nnxC1 THR 2 HA 0.05 0.34 0.40 -0.75 4.39 4.42 2nnxC1 THR 2 HB 0.03 -0.03 0.12 -0.04 4.32 4.40 2nnxC1 THR 2 HG23 0.04 -0.00 0.03 -0.04 1.22 1.25 2nnxC1 LYS 3 H 0.05 0.10 0.35 -0.55 8.42 8.36 2nnxC1 LYS 3 HA 0.12 0.29 0.97 -0.75 4.32 4.95 2nnxC1 LYS 3 HB2 0.06 0.04 0.07 -0.04 1.87 1.99 2nnxC1 LYS 3 HB3 0.08 0.07 0.10 -0.04 1.79 1.99 2nnxC1 LYS 3 HG2 0.16 0.07 0.06 -0.04 1.46 1.71 2nnxC1 LYS 3 HG3 0.09 -0.13 -0.30 -0.04 1.46 1.08 2nnxC1 LYS 3 HD2 0.07 -0.01 -0.08 -0.04 1.69 1.63 2nnxC1 LYS 3 HD3 0.12 0.03 -0.04 -0.04 1.68 1.75 2nnxC1 LYS 3 HE2 0.15 -0.00 -0.04 -0.04 2.99 3.06 2nnxC1 LYS 3 HE3 0.09 -0.05 -0.05 -0.04 2.99 2.94 2nnxC1 ALA 4 H 0.13 0.60 0.36 -0.55 8.40 8.94 2nnxC1 ALA 4 HA 0.01 0.09 0.77 -0.75 4.34 4.46 2nnxC1 ALA 4 HB3 -0.10 0.00 -0.07 -0.04 1.41 1.21 2nnxC1 VAL 5 H 0.02 0.78 0.36 -0.55 8.24 8.86 2nnxC1 VAL 5 HA 0.09 0.26 0.84 -0.75 4.13 4.57 2nnxC1 VAL 5 HB -0.02 0.01 -0.15 -0.04 2.12 1.92 2nnxC1 VAL 5 HG13 -0.00 -0.00 -0.12 -0.04 0.97 0.80 2nnxC1 VAL 5 HG23 -0.07 -0.01 -0.04 -0.04 0.95 0.79 2nnxC1 CYS 6 H 0.04 0.60 0.29 -0.55 8.50 8.89 2nnxC1 CYS 6 HA 0.04 0.20 0.76 -0.75 4.58 4.82 2nnxC1 CYS 6 HB2 0.19 -0.01 -0.23 -0.04 2.97 2.88 2nnxC1 CYS 6 HB3 0.20 -0.04 -0.02 -0.04 2.97 3.06 2nnxC1 VAL 7 H 0.01 0.23 0.11 -0.55 8.24 8.04 2nnxC1 VAL 7 HA -0.01 0.26 1.05 -0.75 4.13 4.68 2nnxC1 VAL 7 HB -0.00 -0.03 0.19 -0.04 2.12 2.23 2nnxC1 VAL 7 HG13 -0.01 0.01 -0.11 -0.04 0.97 0.82 2nnxC1 VAL 7 HG23 -0.01 -0.01 -0.02 -0.04 0.95 0.87 2nnxC1 LEU 8 H 0.01 0.64 0.20 -0.55 8.37 8.67 2nnxC1 LEU 8 HA 0.01 0.19 0.47 -0.75 4.35 4.27 2nnxC1 LEU 8 HB2 0.02 -0.02 0.01 -0.04 1.64 1.60 2nnxC1 LEU 8 HB3 0.02 -0.01 -0.27 -0.04 1.64 1.33 2nnxC1 LEU 8 HG 0.06 0.04 -0.42 -0.04 1.64 1.28 2nnxC1 LEU 8 HD13 0.07 0.01 -0.43 -0.04 0.93 0.54 2nnxC1 LEU 8 HD23 0.14 -0.01 -0.31 -0.04 0.89 0.68 2nnxC1 LYS 9 H 0.00 0.59 0.38 -0.55 8.42 8.84 2nnxC1 LYS 9 HA -0.01 0.28 0.79 -0.75 4.32 4.62 2nnxC1 LYS 9 HB2 -0.01 -0.03 0.05 -0.04 1.87 1.84 2nnxC1 LYS 9 HB3 -0.01 0.07 0.18 -0.04 1.79 1.99 2nnxC1 LYS 9 HG2 -0.01 0.11 -0.39 -0.04 1.46 1.14 2nnxC1 LYS 9 HG3 -0.00 -0.00 -0.16 -0.04 1.46 1.25 2nnxC1 LYS 9 HD2 -0.01 -0.02 -0.00 -0.04 1.69 1.62 2nnxC1 LYS 9 HD3 -0.01 0.05 0.03 -0.04 1.68 1.71 2nnxC1 LYS 9 HE2 -0.01 0.00 -0.05 -0.04 2.99 2.90 2nnxC1 LYS 9 HE3 -0.01 -0.03 -0.04 -0.04 2.99 2.87 2nnxC1 GLY 10 H -0.01 0.36 0.21 -0.55 8.43 8.44 2nnxC1 GLY 10 HA2 -0.01 0.03 0.55 -0.51 4.01 4.07 2nnxC1 GLY 10 HA3 -0.01 0.26 0.59 -0.51 4.01 4.34 2nnxC1 ASP 11 H -0.01 0.15 0.22 -0.55 8.40 8.21 2nnxC1 ASP 11 HA -0.01 0.12 0.58 -0.75 4.63 4.57 2nnxC1 ASP 11 HB2 -0.01 -0.01 0.16 -0.04 2.71 2.81 2nnxC1 ASP 11 HB3 -0.00 0.01 0.07 -0.04 2.70 2.74 2nnxC1 GLY 12 H -0.01 0.03 -0.06 -0.55 8.43 7.85 2nnxC1 GLY 12 HA2 -0.00 0.19 0.76 -0.51 4.01 4.44 2nnxC1 GLY 12 HA3 -0.01 0.00 0.38 -0.51 4.01 3.88 2nnxC1 PRO 13 HA -0.01 0.16 0.43 -0.51 4.44 4.50 2nnxC1 PRO 13 HB2 -0.01 -0.01 0.08 -0.04 2.28 2.30 2nnxC1 PRO 13 HB3 -0.01 -0.00 0.09 -0.04 2.02 2.05 2nnxC1 PRO 13 HG2 -0.01 0.27 0.11 -0.04 2.03 2.36 2nnxC1 PRO 13 HG3 -0.01 -0.00 0.09 -0.04 2.03 2.07 2nnxC1 PRO 13 HD2 -0.01 0.09 0.19 -0.04 3.68 3.91 2nnxC1 PRO 13 HD3 -0.00 0.07 0.22 -0.04 3.65 3.90 2nnxC1 VAL 14 H -0.02 -0.01 -0.28 -0.55 8.24 7.38 2nnxC1 VAL 14 HA -0.04 0.31 0.47 -0.75 4.13 4.11 2nnxC1 VAL 14 HB -0.03 -0.03 -0.17 -0.04 2.12 1.85 2nnxC1 VAL 14 HG13 -0.05 0.02 -0.28 -0.04 0.97 0.62 2nnxC1 VAL 14 HG23 -0.06 -0.01 -0.18 -0.04 0.95 0.66 2nnxC1 GLN 15 H -0.03 0.38 0.28 -0.55 8.47 8.56 2nnxC1 GLN 15 HA -0.01 0.30 0.61 -0.75 4.36 4.50 2nnxC1 GLN 15 HB2 -0.01 -0.01 0.12 -0.04 2.15 2.20 2nnxC1 GLN 15 HB3 -0.01 0.07 -0.02 -0.04 2.02 2.02 2nnxC1 GLN 15 HG2 -0.02 0.16 -0.06 -0.04 2.40 2.45 2nnxC1 GLN 15 HG3 -0.02 -0.11 -0.03 -0.04 2.39 2.19 2nnxC1 GLN 15 HE21 -0.01 -0.05 -0.03 -0.04 6.97 6.83 2nnxC1 GLN 15 HE22 -0.01 0.09 -0.09 -0.04 7.69 7.64 2nnxC1 GLY 16 H -0.01 0.55 0.37 -0.55 8.43 8.79 2nnxC1 GLY 16 HA2 -0.03 0.07 0.67 -0.51 4.01 4.21 2nnxC1 GLY 16 HA3 -0.03 0.08 0.51 -0.51 4.01 4.06 2nnxC1 ILE 17 H -0.05 0.36 0.34 -0.55 8.25 8.35 2nnxC1 ILE 17 HA -0.04 0.32 1.07 -0.75 4.18 4.77 2nnxC1 ILE 17 HB -0.06 -0.05 0.19 -0.04 1.89 1.92 2nnxC1 ILE 17 HG12 -0.03 0.04 0.05 -0.04 1.49 1.51 2nnxC1 ILE 17 HG13 -0.03 -0.05 -0.37 -0.04 1.21 0.71 2nnxC1 ILE 17 HG23 -0.10 -0.00 -0.11 -0.04 0.93 0.67 2nnxC1 ILE 17 HD13 -0.03 -0.01 -0.02 -0.04 0.88 0.78 2nnxC1 ILE 18 H -0.07 0.70 0.28 -0.55 8.25 8.62 2nnxC1 ILE 18 HA -0.29 0.18 0.94 -0.75 4.18 4.26 2nnxC1 ILE 18 HB -0.03 -0.03 -0.01 -0.04 1.89 1.77 2nnxC1 ILE 18 HG12 -0.01 -0.08 -0.48 -0.04 1.49 0.88 2nnxC1 ILE 18 HG13 0.19 0.01 -0.27 -0.04 1.21 1.09 2nnxC1 ILE 18 HG23 -0.48 0.00 -0.30 -0.04 0.93 0.11 2nnxC1 ILE 18 HD13 -0.09 0.01 -0.35 -0.04 0.88 0.41 2nnxC1 ASN 19 H -0.77 0.81 0.38 -0.55 8.53 8.39 2nnxC1 ASN 19 HA -0.38 0.18 1.00 -0.75 4.76 4.80 2nnxC1 ASN 19 HB2 -2.72 0.04 0.16 -0.04 2.88 0.33 2nnxC1 ASN 19 HB3 -1.34 0.03 0.07 -0.04 2.79 1.51 2nnxC1 ASN 19 HD21 -0.33 -0.06 -0.03 -0.04 7.03 6.57 2nnxC1 ASN 19 HD22 -0.94 0.19 0.10 -0.04 7.74 7.05 2nnxC1 PHE 20 H -0.00 0.63 0.36 -0.55 8.34 8.77 2nnxC1 PHE 20 HA 0.06 0.44 1.00 -0.75 4.62 5.36 2nnxC1 PHE 20 HB2 -0.02 -0.14 -0.01 -0.04 3.15 2.94 2nnxC1 PHE 20 HB3 0.04 0.02 -0.13 -0.04 3.06 2.95 2nnxC1 PHE 20 HD2 -0.02 0.02 -0.36 -0.04 7.28 6.88 2nnxC1 PHE 20 HE2 -0.03 -0.00 -0.27 -0.04 7.38 7.04 2nnxC1 PHE 20 HZ -0.05 -0.02 -0.23 -0.04 7.32 6.98 2nnxC1 GLU 21 H 0.36 0.57 0.30 -0.55 8.60 9.28 2nnxC1 GLU 21 HA 0.22 0.27 0.89 -0.75 4.29 4.91 2nnxC1 GLU 21 HB2 0.55 0.00 -0.09 -0.04 2.09 2.51 2nnxC1 GLU 21 HB3 0.30 -0.08 0.09 -0.04 1.99 2.26 2nnxC1 GLU 21 HG2 0.13 -0.02 -0.16 -0.04 2.34 2.25 2nnxC1 GLU 21 HG3 0.18 0.07 0.07 -0.04 2.34 2.62 2nnxC1 GLN 22 H 0.12 0.90 0.21 -0.55 8.47 9.15 2nnxC1 GLN 22 HA 0.09 0.23 0.85 -0.75 4.36 4.77 2nnxC1 GLN 22 HB2 0.09 -0.06 -0.21 -0.04 2.15 1.93 2nnxC1 GLN 22 HB3 0.06 0.01 -0.02 -0.04 2.02 2.03 2nnxC1 GLN 22 HG2 0.05 0.00 -0.28 -0.04 2.40 2.13 2nnxC1 GLN 22 HG3 0.06 0.23 -0.17 -0.04 2.39 2.48 2nnxC1 GLN 22 HE21 0.04 -0.15 0.04 -0.04 6.97 6.86 2nnxC1 GLN 22 HE22 0.05 0.62 -0.08 -0.04 7.69 8.24 2nnxC1 LYS 23 H 0.05 0.20 0.11 -0.55 8.42 8.23 2nnxC1 LYS 23 HA 0.04 0.11 0.53 -0.75 4.32 4.24 2nnxC1 LYS 23 HB2 0.03 0.01 0.08 -0.04 1.87 1.95 2nnxC1 LYS 23 HB3 0.02 -0.01 0.07 -0.04 1.79 1.84 2nnxC1 LYS 23 HG2 0.03 0.01 -0.01 -0.04 1.46 1.45 2nnxC1 LYS 23 HG3 0.04 -0.01 -0.03 -0.04 1.46 1.41 2nnxC1 LYS 23 HD2 0.01 0.01 0.00 -0.04 1.69 1.67 2nnxC1 LYS 23 HD3 0.01 -0.01 -0.00 -0.04 1.68 1.63 2nnxC1 LYS 23 HE2 -0.01 -0.01 -0.03 -0.04 2.99 2.91 2nnxC1 LYS 23 HE3 -0.00 0.02 -0.03 -0.04 2.99 2.94 2nnxC1 GLU 24 H 0.03 0.17 -0.07 -0.55 8.60 8.19 2nnxC1 GLU 24 HA 0.02 0.15 0.89 -0.75 4.29 4.60 2nnxC1 GLU 24 HB2 0.02 -0.06 0.05 -0.04 2.09 2.06 2nnxC1 GLU 24 HB3 0.02 0.14 -0.04 -0.04 1.99 2.06 2nnxC1 GLU 24 HG2 0.01 0.03 0.01 -0.04 2.34 2.35 2nnxC1 GLU 24 HG3 0.02 -0.04 -0.35 -0.04 2.34 1.92 2nnxC1 SER 25 H 0.02 0.12 0.10 -0.55 8.46 8.15 2nnxC1 SER 25 HA 0.02 0.10 0.47 -0.75 4.49 4.32 2nnxC1 SER 25 HB2 0.01 -0.01 0.04 -0.04 3.95 3.95 2nnxC1 SER 25 HB3 0.01 0.04 0.11 -0.04 3.93 4.05 2nnxC1 ASN 26 H 0.01 0.11 0.14 -0.55 8.53 8.25 2nnxC1 ASN 26 HA 0.01 0.05 0.33 -0.75 4.76 4.40 2nnxC1 ASN 26 HB2 0.00 0.21 0.03 -0.04 2.88 3.09 2nnxC1 ASN 26 HB3 0.00 0.00 0.15 -0.04 2.79 2.90 2nnxC1 ASN 26 HD21 -0.05 -0.08 0.00 -0.04 7.03 6.87 2nnxC1 ASN 26 HD22 -0.01 0.13 0.07 -0.04 7.74 7.88 2nnxC1 GLY 27 H 0.03 0.42 -0.57 -0.55 8.43 7.75 2nnxC1 GLY 27 HA2 0.02 0.05 0.41 -0.51 4.01 3.98 2nnxC1 GLY 27 HA3 0.03 -0.07 0.28 -0.51 4.01 3.74 2nnxC1 PRO 28 HA 0.06 0.20 0.57 -0.51 4.44 4.76 2nnxC1 PRO 28 HB2 0.05 -0.01 -0.12 -0.04 2.28 2.15 2nnxC1 PRO 28 HB3 0.04 -0.01 -0.03 -0.04 2.02 1.98 2nnxC1 PRO 28 HG2 0.03 -0.03 0.06 -0.04 2.03 2.05 2nnxC1 PRO 28 HG3 0.02 0.02 0.04 -0.04 2.03 2.08 2nnxC1 PRO 28 HD2 0.03 0.02 0.22 -0.04 3.68 3.90 2nnxC1 PRO 28 HD3 0.03 0.15 0.14 -0.04 3.65 3.93 2nnxC1 VAL 29 H 0.09 0.94 0.38 -0.55 8.24 9.10 2nnxC1 VAL 29 HA 0.13 0.29 0.97 -0.75 4.13 4.77 2nnxC1 VAL 29 HB 0.16 -0.07 0.02 -0.04 2.12 2.20 2nnxC1 VAL 29 HG13 0.26 -0.01 -0.32 -0.04 0.97 0.86 2nnxC1 VAL 29 HG23 0.10 0.02 -0.28 -0.04 0.95 0.75 2nnxC1 LYS 30 H 0.18 0.66 0.32 -0.55 8.42 9.02 2nnxC1 LYS 30 HA 0.15 0.19 0.95 -0.75 4.32 4.85 2nnxC1 LYS 30 HB2 0.21 -0.03 0.19 -0.04 1.87 2.20 2nnxC1 LYS 30 HB3 0.15 0.01 -0.01 -0.04 1.79 1.89 2nnxC1 LYS 30 HG2 0.01 0.03 0.02 -0.04 1.46 1.47 2nnxC1 LYS 30 HG3 0.05 -0.01 -0.06 -0.04 1.46 1.40 2nnxC1 LYS 30 HD2 -0.04 -0.01 -0.02 -0.04 1.69 1.58 2nnxC1 LYS 30 HD3 -0.20 -0.01 -0.03 -0.04 1.68 1.40 2nnxC1 LYS 30 HE2 -0.11 0.00 -0.04 -0.04 2.99 2.80 2nnxC1 LYS 30 HE3 -0.03 0.00 -0.04 -0.04 2.99 2.87 2nnxC1 VAL 31 H 0.18 0.80 0.32 -0.55 8.24 8.99 2nnxC1 VAL 31 HA -0.12 0.37 1.03 -0.75 4.13 4.66 2nnxC1 VAL 31 HB 0.10 -0.10 0.08 -0.04 2.12 2.17 2nnxC1 VAL 31 HG13 -0.32 -0.00 -0.18 -0.04 0.97 0.42 2nnxC1 VAL 31 HG23 0.20 0.03 -0.29 -0.04 0.95 0.85 2nnxC1 TRP 32 H -0.26 0.67 0.27 -0.55 7.97 8.10 2nnxC1 TRP 32 HA -0.09 0.16 0.60 -0.75 4.62 4.54 2nnxC1 TRP 32 HB2 -0.05 0.14 0.22 -0.04 3.23 3.50 2nnxC1 TRP 32 HB3 -0.05 -0.05 -0.23 -0.04 3.23 2.87 2nnxC1 TRP 32 HD1 -0.03 0.01 -0.11 -0.04 7.22 7.05 2nnxC1 TRP 32 HE1 -0.02 -0.02 -0.06 -0.04 10.20 10.07 2nnxC1 TRP 32 HE3 -0.04 -0.06 -0.45 -0.04 7.59 6.99 2nnxC1 TRP 32 HZ2 0.00 -0.00 -0.05 -0.04 7.44 7.34 2nnxC1 TRP 32 HZ3 0.02 0.01 -0.27 -0.04 7.13 6.84 2nnxC1 TRP 32 HH2 0.02 0.02 -0.12 -0.04 7.19 7.07 2nnxC1 GLY 33 H 0.06 0.54 0.40 -0.55 8.43 8.88 2nnxC1 GLY 33 HA2 -0.06 -0.00 0.37 -0.51 4.01 3.81 2nnxC1 GLY 33 HA3 -0.20 0.32 0.94 -0.51 4.01 4.55 2nnxC1 SER 34 H -0.08 0.46 0.36 -0.55 8.46 8.66 2nnxC1 SER 34 HA -0.04 0.30 1.07 -0.75 4.49 5.06 2nnxC1 SER 34 HB2 -0.01 -0.04 -0.05 -0.04 3.95 3.81 2nnxC1 SER 34 HB3 -0.03 -0.03 0.10 -0.04 3.93 3.93 2nnxC1 ILE 35 H -0.07 0.61 0.35 -0.55 8.25 8.59 2nnxC1 ILE 35 HA -0.05 0.23 0.88 -0.75 4.18 4.49 2nnxC1 ILE 35 HB -0.10 -0.05 0.02 -0.04 1.89 1.72 2nnxC1 ILE 35 HG12 -0.03 -0.00 -0.23 -0.04 1.49 1.18 2nnxC1 ILE 35 HG13 -0.10 -0.09 -0.55 -0.04 1.21 0.43 2nnxC1 ILE 35 HG23 -0.05 0.03 -0.23 -0.04 0.93 0.64 2nnxC1 ILE 35 HD13 -0.15 -0.00 -0.21 -0.04 0.88 0.47 2nnxC1 LYS 36 H -0.04 0.66 0.34 -0.55 8.42 8.83 2nnxC1 LYS 36 HA -0.04 0.25 0.92 -0.75 4.32 4.70 2nnxC1 LYS 36 HB2 -0.02 -0.04 0.09 -0.04 1.87 1.86 2nnxC1 LYS 36 HB3 -0.02 -0.06 -0.06 -0.04 1.79 1.61 2nnxC1 LYS 36 HG2 -0.02 0.17 0.13 -0.04 1.46 1.70 2nnxC1 LYS 36 HG3 -0.02 0.09 -0.12 -0.04 1.46 1.37 2nnxC1 LYS 36 HD2 -0.01 -0.04 -0.01 -0.04 1.69 1.58 2nnxC1 LYS 36 HD3 -0.02 -0.03 -0.03 -0.04 1.68 1.57 2nnxC1 LYS 36 HE2 -0.01 0.01 -0.03 -0.04 2.99 2.92 2nnxC1 LYS 36 HE3 -0.01 0.05 -0.02 -0.04 2.99 2.97 2nnxC1 GLY 37 H -0.03 0.15 0.12 -0.55 8.43 8.13 2nnxC1 GLY 37 HA2 -0.02 0.01 0.26 -0.51 4.01 3.75 2nnxC1 GLY 37 HA3 -0.03 0.13 0.22 -0.51 4.01 3.82 2nnxC1 LEU 38 H -0.06 0.34 -0.07 -0.55 8.37 8.03 2nnxC1 LEU 38 HA -0.13 0.10 0.63 -0.75 4.35 4.19 2nnxC1 LEU 38 HB2 -0.13 0.02 -0.13 -0.04 1.64 1.35 2nnxC1 LEU 38 HB3 -0.48 0.16 -0.10 -0.04 1.64 1.18 2nnxC1 LEU 38 HG -0.17 0.01 -0.40 -0.04 1.64 1.04 2nnxC1 LEU 38 HD13 -0.20 -0.01 -0.21 -0.04 0.93 0.47 2nnxC1 LEU 38 HD23 -0.49 0.01 -0.18 -0.04 0.89 0.19 2nnxC1 THR 39 H 0.07 0.13 0.09 -0.55 8.28 8.01 2nnxC1 THR 39 HA 0.06 0.06 0.67 -0.75 4.39 4.42 2nnxC1 THR 39 HB 0.08 0.01 0.05 -0.04 4.32 4.42 2nnxC1 THR 39 HG23 0.06 -0.01 0.04 -0.04 1.22 1.27 2nnxC1 GLU 40 H 0.06 0.04 0.09 -0.55 8.60 8.24 2nnxC1 GLU 40 HA 0.06 0.26 0.24 -0.75 4.29 4.09 2nnxC1 GLU 40 HB2 0.03 0.02 0.07 -0.04 2.09 2.17 2nnxC1 GLU 40 HB3 0.03 -0.06 0.07 -0.04 1.99 1.98 2nnxC1 GLU 40 HG2 0.02 0.02 -0.16 -0.04 2.34 2.18 2nnxC1 GLU 40 HG3 0.02 -0.05 -0.27 -0.04 2.34 2.00 2nnxC1 GLY 41 H 0.05 0.54 0.29 -0.55 8.43 8.76 2nnxC1 GLY 41 HA2 0.00 -0.05 0.31 -0.51 4.01 3.76 2nnxC1 GLY 41 HA3 -0.03 0.15 0.89 -0.51 4.01 4.50 2nnxC1 LEU 42 H -0.10 0.09 0.15 -0.55 8.37 7.96 2nnxC1 LEU 42 HA 0.00 0.33 0.55 -0.75 4.35 4.47 2nnxC1 LEU 42 HB2 -0.06 -0.06 0.10 -0.04 1.64 1.57 2nnxC1 LEU 42 HB3 -0.02 -0.03 -0.04 -0.04 1.64 1.51 2nnxC1 LEU 42 HG -0.01 -0.08 -0.05 -0.04 1.64 1.46 2nnxC1 LEU 42 HD13 -0.01 0.00 -0.02 -0.04 0.93 0.86 2nnxC1 LEU 42 HD23 0.01 0.02 -0.15 -0.04 0.89 0.73 2nnxC1 HIS 43 H 0.10 0.59 0.31 -0.55 8.41 8.86 2nnxC1 HIS 43 HA 0.07 0.21 0.52 -0.75 4.63 4.67 2nnxC1 HIS 43 HB2 0.03 -0.12 0.02 -0.04 3.26 3.15 2nnxC1 HIS 43 HB3 0.09 0.13 0.00 -0.04 3.20 3.38 2nnxC1 HIS 43 HD2 0.00 -0.01 -0.27 -0.04 6.97 6.65 2nnxC1 HIS 43 HE1 0.03 -0.10 0.05 -0.04 7.75 7.68 2nnxC1 GLY 44 H 0.14 0.65 0.18 -0.55 8.43 8.86 2nnxC1 GLY 44 HA2 0.13 0.13 0.65 -0.51 4.01 4.41 2nnxC1 GLY 44 HA3 0.08 0.00 0.34 -0.51 4.01 3.92 2nnxC1 PHE 45 H 0.20 0.47 0.21 -0.55 8.34 8.66 2nnxC1 PHE 45 HA 0.10 0.32 0.98 -0.75 4.62 5.27 2nnxC1 PHE 45 HB2 0.07 -0.00 -0.25 -0.04 3.15 2.93 2nnxC1 PHE 45 HB3 0.05 0.05 -0.22 -0.04 3.06 2.90 2nnxC1 PHE 45 HD2 0.04 0.09 -0.14 -0.04 7.28 7.23 2nnxC1 PHE 45 HE2 0.00 -0.03 -0.22 -0.04 7.38 7.09 2nnxC1 PHE 45 HZ -0.06 -0.04 -0.23 -0.04 7.32 6.94 2nnxC1 ARG 46 H -0.17 0.58 0.33 -0.55 8.46 8.65 2nnxC1 ARG 46 HA -0.21 0.17 0.85 -0.75 4.34 4.40 2nnxC1 ARG 46 HB2 -0.21 0.15 0.10 -0.04 1.90 1.90 2nnxC1 ARG 46 HB3 -0.13 -0.09 -0.17 -0.04 1.80 1.36 2nnxC1 ARG 46 HG2 -0.17 0.01 -0.32 -0.04 1.67 1.14 2nnxC1 ARG 46 HG3 -0.84 -0.02 -0.17 -0.04 1.67 0.60 2nnxC1 ARG 46 HD2 0.08 0.05 -0.26 -0.04 3.22 3.04 2nnxC1 ARG 46 HD3 0.00 -0.01 -0.21 -0.04 3.22 2.96 2nnxC1 VAL 47 H -0.09 0.49 0.34 -0.55 8.24 8.43 2nnxC1 VAL 47 HA -0.09 0.35 1.08 -0.75 4.13 4.71 2nnxC1 VAL 47 HB 0.03 -0.13 0.18 -0.04 2.12 2.17 2nnxC1 VAL 47 HG13 -0.13 0.03 -0.15 -0.04 0.97 0.69 2nnxC1 VAL 47 HG23 -0.06 -0.00 -0.12 -0.04 0.95 0.73 2nnxC1 GLN 48 H -0.05 0.64 0.26 -0.55 8.47 8.79 2nnxC1 GLN 48 HA 0.03 0.03 0.71 -0.75 4.36 4.38 2nnxC1 GLN 48 HB2 0.01 -0.04 0.04 -0.04 2.15 2.11 2nnxC1 GLN 48 HB3 0.04 0.19 -0.21 -0.04 2.02 1.99 2nnxC1 GLN 48 HG2 0.14 0.03 -0.21 -0.04 2.40 2.31 2nnxC1 GLN 48 HG3 0.04 -0.09 -0.19 -0.04 2.39 2.11 2nnxC1 GLN 48 HE21 0.08 0.02 -0.01 -0.04 6.97 7.02 2nnxC1 GLN 48 HE22 0.11 0.61 -0.07 -0.04 7.69 8.30 2nnxC1 GLU 49 H -0.09 0.71 0.09 -0.55 8.60 8.76 2nnxC1 GLU 49 HA -0.20 -0.05 0.22 -0.75 4.29 3.50 2nnxC1 GLU 49 HB2 -0.23 0.03 -0.05 -0.04 2.09 1.80 2nnxC1 GLU 49 HB3 -0.89 0.04 0.12 -0.04 1.99 1.22 2nnxC1 GLU 49 HG2 -1.09 0.01 -0.20 -0.04 2.34 1.02 2nnxC1 GLU 49 HG3 -0.14 -0.06 0.04 -0.04 2.34 2.14 2nnxC1 PHE 50 H -0.08 0.67 0.09 -0.55 8.34 8.47 2nnxC1 PHE 50 HA -0.07 0.18 0.77 -0.75 4.62 4.75 2nnxC1 PHE 50 HB2 -0.02 0.07 0.14 -0.04 3.15 3.31 2nnxC1 PHE 50 HB3 -0.03 -0.07 0.02 -0.04 3.06 2.95 2nnxC1 PHE 50 HD2 -0.01 0.06 -0.15 -0.04 7.28 7.15 2nnxC1 PHE 50 HE2 0.01 -0.02 -0.03 -0.04 7.38 7.30 2nnxC1 PHE 50 HZ 0.01 -0.02 -0.02 -0.04 7.32 7.25 2nnxC1 GLY 51 H 0.08 0.28 0.18 -0.55 8.43 8.43 2nnxC1 GLY 51 HA2 -0.00 0.06 0.40 -0.51 4.01 3.96 2nnxC1 GLY 51 HA3 -0.01 0.26 0.30 -0.51 4.01 4.06 2nnxC1 ASP 52 H 0.09 0.38 -0.92 -0.55 8.40 7.41 2nnxC1 ASP 52 HA 0.00 0.09 0.69 -0.75 4.63 4.67 2nnxC1 ASP 52 HB2 -0.01 0.00 -0.10 -0.04 2.71 2.57 2nnxC1 ASP 52 HB3 0.04 0.27 -0.09 -0.04 2.70 2.88 2nnxC1 ASN 53 H 0.00 0.24 -0.05 -0.55 8.53 8.17 2nnxC1 ASN 53 HA 0.01 0.40 0.73 -0.75 4.76 5.15 2nnxC1 ASN 53 HB2 -0.00 0.02 -0.00 -0.04 2.88 2.86 2nnxC1 ASN 53 HB3 -0.00 -0.05 0.04 -0.04 2.79 2.74 2nnxC1 ASN 53 HD21 -0.00 -0.06 -0.32 -0.04 7.03 6.61 2nnxC1 ASN 53 HD22 -0.00 0.02 -0.11 -0.04 7.74 7.62 2nnxC1 THR 54 H -0.01 0.12 -0.23 -0.55 8.28 7.61 2nnxC1 THR 54 HA -0.01 0.12 0.30 -0.75 4.39 4.04 2nnxC1 THR 54 HB -0.02 0.04 0.00 -0.04 4.32 4.31 2nnxC1 THR 54 HG23 -0.02 0.00 0.02 -0.04 1.22 1.18 2nnxC1 ALA 55 H -0.00 0.09 -0.26 -0.55 8.40 7.68 2nnxC1 ALA 55 HA -0.00 0.24 0.77 -0.75 4.34 4.60 2nnxC1 ALA 55 HB3 -0.00 -0.00 0.05 -0.04 1.41 1.42 2nnxC1 GLY 56 H -0.00 0.40 -0.37 -0.55 8.43 7.91 2nnxC1 GLY 56 HA2 -0.00 0.14 0.26 -0.51 4.01 3.90 2nnxC1 GLY 56 HA3 -0.00 0.07 0.62 -0.51 4.01 4.19 2nnxC1 CYS 57 H -0.01 0.17 0.11 -0.55 8.50 8.22 2nnxC1 CYS 57 HA 0.01 0.16 0.31 -0.75 4.58 4.30 2nnxC1 CYS 57 HB2 -0.02 -0.01 -0.01 -0.04 2.97 2.88 2nnxC1 CYS 57 HB3 -0.02 0.05 -0.02 -0.04 2.97 2.94 2nnxC1 THR 58 H 0.01 0.13 -0.24 -0.55 8.28 7.63 2nnxC1 THR 58 HA 0.04 0.08 0.38 -0.75 4.39 4.14 2nnxC1 THR 58 HB 0.02 0.02 -0.02 -0.04 4.32 4.30 2nnxC1 THR 58 HG23 0.02 -0.01 0.02 -0.04 1.22 1.21 2nnxC1 SER 59 H 0.02 0.16 -0.42 -0.55 8.46 7.67 2nnxC1 SER 59 HA 0.02 0.02 0.34 -0.75 4.49 4.12 2nnxC1 SER 59 HB2 0.01 0.36 -0.19 -0.04 3.95 4.09 2nnxC1 SER 59 HB3 -0.00 -0.08 -0.08 -0.04 3.93 3.73 2nnxC1 ALA 60 H 0.06 0.31 -0.57 -0.55 8.40 7.65 2nnxC1 ALA 60 HA 0.17 -0.03 0.46 -0.75 4.34 4.19 2nnxC1 ALA 60 HB3 0.05 0.02 0.06 -0.04 1.41 1.50 2nnxC1 GLY 61 H 0.12 0.32 -0.19 -0.55 8.43 8.14 2nnxC1 GLY 61 HA2 0.15 0.01 0.26 -0.51 4.01 3.91 2nnxC1 GLY 61 HA3 0.32 0.08 0.31 -0.51 4.01 4.21 2nnxC1 PRO 62 HA 0.03 0.04 0.46 -0.51 4.44 4.46 2nnxC1 PRO 62 HB2 -0.10 0.15 0.10 -0.04 2.28 2.39 2nnxC1 PRO 62 HB3 -0.04 -0.03 0.13 -0.04 2.02 2.03 2nnxC1 PRO 62 HG2 -0.05 0.07 0.05 -0.04 2.03 2.06 2nnxC1 PRO 62 HG3 0.01 0.02 0.08 -0.04 2.03 2.10 2nnxC1 PRO 62 HD2 0.15 0.12 0.21 -0.04 3.68 4.11 2nnxC1 PRO 62 HD3 0.11 0.08 0.16 -0.04 3.65 3.97 2nnxC1 HIS 63 H 0.01 0.07 0.15 -0.55 8.41 8.09 2nnxC1 HIS 63 HA 0.01 0.12 0.58 -0.75 4.63 4.58 2nnxC1 HIS 63 HB2 -0.28 -0.00 0.07 -0.04 3.26 3.01 2nnxC1 HIS 63 HB3 0.08 0.01 -0.02 -0.04 3.20 3.23 2nnxC1 HIS 63 HD2 0.04 0.01 -0.06 -0.04 6.97 6.92 2nnxC1 HIS 63 HE1 -0.10 0.18 0.09 -0.04 7.75 7.87 2nnxC1 PHE 64 H 0.13 0.70 0.30 -0.55 8.34 8.93 2nnxC1 PHE 64 HA -0.16 0.03 0.41 -0.75 4.62 4.15 2nnxC1 PHE 64 HB2 -0.12 0.14 -0.31 -0.04 3.15 2.82 2nnxC1 PHE 64 HB3 -0.08 -0.09 0.05 -0.04 3.06 2.90 2nnxC1 PHE 64 HD2 -0.13 -0.06 -0.08 -0.04 7.28 6.98 2nnxC1 PHE 64 HE2 -0.06 0.02 -0.15 -0.04 7.38 7.15 2nnxC1 PHE 64 HZ -0.01 0.16 0.02 -0.04 7.32 7.45 2nnxC1 ASN 65 H -0.27 0.17 0.09 -0.55 8.53 7.98 2nnxC1 ASN 65 HA -0.30 -0.06 0.85 -0.75 4.76 4.50 2nnxC1 ASN 65 HB2 -0.43 0.11 -0.34 -0.04 2.88 2.19 2nnxC1 ASN 65 HB3 -0.23 0.07 0.13 -0.04 2.79 2.73 2nnxC1 ASN 65 HD21 0.05 0.19 0.01 -0.04 7.03 7.23 2nnxC1 ASN 65 HD22 -0.15 0.02 0.04 -0.04 7.74 7.62 2nnxC1 PRO 66 HA -0.16 0.11 0.46 -0.51 4.44 4.35 2nnxC1 PRO 66 HB2 -0.13 0.04 0.03 -0.04 2.28 2.18 2nnxC1 PRO 66 HB3 -0.15 0.09 0.14 -0.04 2.02 2.06 2nnxC1 PRO 66 HG2 -0.92 0.02 0.02 -0.04 2.03 1.11 2nnxC1 PRO 66 HG3 -0.81 0.17 0.05 -0.04 2.03 1.40 2nnxC1 PRO 66 HD2 -0.96 0.03 0.06 -0.04 3.68 2.77 2nnxC1 PRO 66 HD3 -2.18 0.12 0.02 -0.04 3.65 1.57 2nnxC1 LEU 67 H -0.25 -0.01 -0.43 -0.55 8.37 7.14 2nnxC1 LEU 67 HA -0.06 0.22 0.69 -0.75 4.35 4.45 2nnxC1 LEU 67 HB2 -0.12 -0.01 0.02 -0.04 1.64 1.49 2nnxC1 LEU 67 HB3 -0.04 0.04 0.11 -0.04 1.64 1.70 2nnxC1 LEU 67 HG -0.35 -0.06 -0.07 -0.04 1.64 1.12 2nnxC1 LEU 67 HD13 0.05 0.02 -0.00 -0.04 0.93 0.96 2nnxC1 LEU 67 HD23 0.10 0.03 -0.12 -0.04 0.89 0.85 2nnxC1 SER 68 H -0.08 0.33 -0.22 -0.55 8.46 7.94 2nnxC1 SER 68 HA -0.02 0.06 0.31 -0.75 4.49 4.08 2nnxC1 SER 68 HB2 -0.01 0.11 -0.16 -0.04 3.95 3.84 2nnxC1 SER 68 HB3 -0.01 -0.04 0.17 -0.04 3.93 4.01 2nnxC1 ARG 69 H 0.03 -0.05 -0.17 -0.55 8.46 7.72 2nnxC1 ARG 69 HA 0.01 0.12 0.63 -0.75 4.34 4.33 2nnxC1 ARG 69 HB2 0.01 -0.11 -0.05 -0.04 1.90 1.71 2nnxC1 ARG 69 HB3 -0.04 0.13 -0.25 -0.04 1.80 1.60 2nnxC1 ARG 69 HG2 -0.04 0.14 0.10 -0.04 1.67 1.82 2nnxC1 ARG 69 HG3 -0.03 -0.11 0.09 -0.04 1.67 1.58 2nnxC1 ARG 69 HD2 -0.01 -0.02 -0.07 -0.04 3.22 3.07 2nnxC1 ARG 69 HD3 -0.02 0.04 -0.37 -0.04 3.22 2.83 2nnxC1 LYS 70 H -0.02 0.06 0.05 -0.55 8.42 7.96 2nnxC1 LYS 70 HA 0.06 0.16 0.77 -0.75 4.32 4.55 2nnxC1 LYS 70 HB2 -0.05 0.03 -0.04 -0.04 1.87 1.77 2nnxC1 LYS 70 HB3 -0.01 0.04 0.18 -0.04 1.79 1.96 2nnxC1 LYS 70 HG2 -0.01 -0.04 0.05 -0.04 1.46 1.43 2nnxC1 LYS 70 HG3 -0.01 -0.02 0.04 -0.04 1.46 1.43 2nnxC1 LYS 70 HD2 0.02 -0.03 0.03 -0.04 1.69 1.67 2nnxC1 LYS 70 HD3 0.03 0.06 -0.08 -0.04 1.68 1.66 2nnxC1 LYS 70 HE2 0.00 0.02 -0.02 -0.04 2.99 2.96 2nnxC1 LYS 70 HE3 0.00 -0.04 -0.00 -0.04 2.99 2.91 2nnxC1 HIS 71 H -0.02 0.65 0.19 -0.55 8.41 8.68 2nnxC1 HIS 71 HA -0.85 -0.09 0.37 -0.75 4.63 3.31 2nnxC1 HIS 71 HB2 -0.04 0.21 -0.33 -0.04 3.26 3.06 2nnxC1 HIS 71 HB3 -0.08 -0.07 -0.32 -0.04 3.20 2.69 2nnxC1 HIS 71 HD2 -0.02 -0.12 -0.32 -0.04 6.97 6.47 2nnxC1 HIS 71 HE1 0.16 -0.00 -0.06 -0.04 7.75 7.80 2nnxC1 GLY 72 H -0.69 0.08 0.19 -0.55 8.43 7.47 2nnxC1 GLY 72 HA2 -0.20 0.18 0.40 -0.51 4.01 3.87 2nnxC1 GLY 72 HA3 -0.21 0.38 0.44 -0.51 4.01 4.11 2nnxC1 GLY 73 H -0.10 0.19 0.16 -0.55 8.43 8.13 2nnxC1 GLY 73 HA2 -0.07 0.07 0.70 -0.51 4.01 4.20 2nnxC1 GLY 73 HA3 -0.05 0.00 0.37 -0.51 4.01 3.83 2nnxC1 PRO 74 HA -0.02 0.27 0.47 -0.51 4.44 4.65 2nnxC1 PRO 74 HB2 0.03 0.03 0.04 -0.04 2.28 2.34 2nnxC1 PRO 74 HB3 0.03 0.14 0.17 -0.04 2.02 2.32 2nnxC1 PRO 74 HG2 0.02 -0.00 0.04 -0.04 2.03 2.05 2nnxC1 PRO 74 HG3 0.05 0.10 -0.12 -0.04 2.03 2.01 2nnxC1 PRO 74 HD2 -0.00 0.02 0.23 -0.04 3.68 3.89 2nnxC1 PRO 74 HD3 0.01 0.04 0.09 -0.04 3.65 3.75 2nnxC1 LYS 75 H -0.01 -0.04 -0.33 -0.55 8.42 7.48 2nnxC1 LYS 75 HA -0.00 0.22 0.77 -0.75 4.32 4.55 2nnxC1 LYS 75 HB2 -0.00 -0.06 0.02 -0.04 1.87 1.78 2nnxC1 LYS 75 HB3 -0.00 -0.00 0.05 -0.04 1.79 1.79 2nnxC1 LYS 75 HG2 0.01 0.02 0.01 -0.04 1.46 1.46 2nnxC1 LYS 75 HG3 0.01 0.00 -0.13 -0.04 1.46 1.30 2nnxC1 LYS 75 HD2 0.01 0.02 0.00 -0.04 1.69 1.68 2nnxC1 LYS 75 HD3 0.01 -0.04 0.00 -0.04 1.68 1.61 2nnxC1 LYS 75 HE2 0.00 -0.00 -0.01 -0.04 2.99 2.94 2nnxC1 LYS 75 HE3 0.01 0.01 0.01 -0.04 2.99 2.97 2nnxC1 ASP 76 H -0.04 0.21 -0.31 -0.55 8.40 7.71 2nnxC1 ASP 76 HA -0.03 0.01 0.50 -0.75 4.63 4.36 2nnxC1 ASP 76 HB2 -0.07 0.21 -0.00 -0.04 2.71 2.80 2nnxC1 ASP 76 HB3 -0.05 -0.06 0.05 -0.04 2.70 2.60 2nnxC1 GLU 77 H -0.02 0.04 0.12 -0.55 8.60 8.20 2nnxC1 GLU 77 HA -0.02 0.20 0.63 -0.75 4.29 4.35 2nnxC1 GLU 77 HB2 -0.02 -0.08 0.11 -0.04 2.09 2.07 2nnxC1 GLU 77 HB3 -0.01 0.01 -0.00 -0.04 1.99 1.94 2nnxC1 GLU 77 HG2 -0.01 0.02 0.02 -0.04 2.34 2.33 2nnxC1 GLU 77 HG3 -0.01 0.06 -0.04 -0.04 2.34 2.31 2nnxC1 GLU 78 H -0.04 -0.00 -0.02 -0.55 8.60 7.99 2nnxC1 GLU 78 HA -0.05 0.11 0.69 -0.75 4.29 4.29 2nnxC1 GLU 78 HB2 -0.03 -0.04 0.10 -0.04 2.09 2.07 2nnxC1 GLU 78 HB3 -0.05 -0.01 0.15 -0.04 1.99 2.04 2nnxC1 GLU 78 HG2 -0.03 -0.02 0.02 -0.04 2.34 2.26 2nnxC1 GLU 78 HG3 -0.06 0.09 -0.13 -0.04 2.34 2.20 2nnxC1 ARG 79 H -0.08 0.38 0.04 -0.55 8.46 8.26 2nnxC1 ARG 79 HA -0.26 0.09 0.25 -0.75 4.34 3.67 2nnxC1 ARG 79 HB2 -0.16 -0.05 -0.04 -0.04 1.90 1.62 2nnxC1 ARG 79 HB3 -0.14 0.03 -0.19 -0.04 1.80 1.47 2nnxC1 ARG 79 HG2 -0.06 0.34 -0.28 -0.04 1.67 1.63 2nnxC1 ARG 79 HG3 -0.06 -0.06 -0.30 -0.04 1.67 1.21 2nnxC1 ARG 79 HD2 -0.04 -0.16 -0.38 -0.04 3.22 2.60 2nnxC1 ARG 79 HD3 -0.06 0.14 -0.15 -0.04 3.22 3.11 2nnxC1 HIS 80 H -0.31 -0.01 0.06 -0.55 8.41 7.61 2nnxC1 HIS 80 HA -0.10 0.03 0.69 -0.75 4.63 4.49 2nnxC1 HIS 80 HB2 0.06 -0.11 0.00 -0.04 3.26 3.17 2nnxC1 HIS 80 HB3 -0.01 0.29 -0.04 -0.04 3.20 3.39 2nnxC1 HIS 80 HD2 0.53 -0.07 -0.03 -0.04 6.97 7.37 2nnxC1 HIS 80 HE1 0.01 0.11 -0.01 -0.04 7.75 7.81 2nnxC1 VAL 81 H -0.17 0.06 0.19 -0.55 8.24 7.76 2nnxC1 VAL 81 HA -0.07 0.09 0.37 -0.75 4.13 3.76 2nnxC1 VAL 81 HB -0.57 -0.02 -0.03 -0.04 2.12 1.46 2nnxC1 VAL 81 HG13 0.03 0.02 -0.22 -0.04 0.97 0.76 2nnxC1 VAL 81 HG23 -0.54 -0.01 0.03 -0.04 0.95 0.39 2nnxC1 GLY 82 H 0.03 0.51 -0.15 -0.55 8.43 8.27 2nnxC1 GLY 82 HA2 0.07 0.07 0.39 -0.51 4.01 4.03 2nnxC1 GLY 82 HA3 0.08 0.13 0.43 -0.51 4.01 4.14 2nnxC1 ASP 83 H 0.03 0.57 -0.55 -0.55 8.40 7.90 2nnxC1 ASP 83 HA -0.00 -0.04 0.53 -0.75 4.63 4.36 2nnxC1 ASP 83 HB2 -0.07 0.25 0.12 -0.04 2.71 2.97 2nnxC1 ASP 83 HB3 -0.13 0.07 0.02 -0.04 2.70 2.61 2nnxC1 LEU 84 H -0.01 0.32 0.43 -0.55 8.37 8.57 2nnxC1 LEU 84 HA 0.06 0.15 0.83 -0.75 4.35 4.64 2nnxC1 LEU 84 HB2 -0.08 0.19 0.00 -0.04 1.64 1.71 2nnxC1 LEU 84 HB3 0.19 -0.08 0.09 -0.04 1.64 1.80 2nnxC1 LEU 84 HG -0.01 0.06 -0.28 -0.04 1.64 1.36 2nnxC1 LEU 84 HD13 -0.01 -0.02 -0.17 -0.04 0.93 0.69 2nnxC1 LEU 84 HD23 0.08 0.03 -0.13 -0.04 0.89 0.83 2nnxC1 GLY 85 H 0.05 0.01 -0.05 -0.55 8.43 7.89 2nnxC1 GLY 85 HA2 0.06 -0.06 0.37 -0.51 4.01 3.87 2nnxC1 GLY 85 HA3 0.07 0.04 0.41 -0.51 4.01 4.02 2nnxC1 ASN 86 H 0.08 0.25 0.31 -0.55 8.53 8.63 2nnxC1 ASN 86 HA 0.13 0.27 0.94 -0.75 4.76 5.35 2nnxC1 ASN 86 HB2 0.04 -0.03 0.05 -0.04 2.88 2.90 2nnxC1 ASN 86 HB3 0.04 0.06 -0.07 -0.04 2.79 2.77 2nnxC1 ASN 86 HD21 0.03 0.38 0.02 -0.04 7.03 7.43 2nnxC1 ASN 86 HD22 0.03 -0.01 -0.04 -0.04 7.74 7.68 2nnxC1 VAL 87 H 0.06 0.60 0.29 -0.55 8.24 8.64 2nnxC1 VAL 87 HA -0.07 0.18 0.81 -0.75 4.13 4.30 2nnxC1 VAL 87 HB -0.19 -0.02 -0.04 -0.04 2.12 1.84 2nnxC1 VAL 87 HG13 -0.69 0.01 -0.12 -0.04 0.97 0.13 2nnxC1 VAL 87 HG23 -0.10 0.03 -0.11 -0.04 0.95 0.73 2nnxC1 THR 88 H -0.03 0.22 0.09 -0.55 8.28 8.02 2nnxC1 THR 88 HA 0.05 0.33 0.90 -0.75 4.39 4.92 2nnxC1 THR 88 HB 0.00 -0.01 0.12 -0.04 4.32 4.39 2nnxC1 THR 88 HG23 0.01 -0.02 -0.19 -0.04 1.22 0.98 2nnxC1 ALA 89 H 0.13 0.67 0.16 -0.55 8.40 8.82 2nnxC1 ALA 89 HA 0.00 0.16 0.44 -0.75 4.34 4.19 2nnxC1 ALA 89 HB3 0.04 0.04 -0.29 -0.04 1.41 1.15 2nnxC1 ASP 90 H 0.00 0.70 0.20 -0.55 8.40 8.75 2nnxC1 ASP 90 HA 0.01 0.14 0.53 -0.75 4.63 4.56 2nnxC1 ASP 90 HB2 0.00 -0.10 0.23 -0.04 2.71 2.80 2nnxC1 ASP 90 HB3 0.00 0.12 0.17 -0.04 2.70 2.96 2nnxC1 LYS 91 H 0.01 0.16 0.18 -0.55 8.42 8.21 2nnxC1 LYS 91 HA 0.01 0.11 0.41 -0.75 4.32 4.10 2nnxC1 LYS 91 HB2 0.01 0.01 0.17 -0.04 1.87 2.01 2nnxC1 LYS 91 HB3 0.01 -0.01 0.07 -0.04 1.79 1.82 2nnxC1 LYS 91 HG2 0.01 0.03 -0.01 -0.04 1.46 1.45 2nnxC1 LYS 91 HG3 0.01 0.01 0.10 -0.04 1.46 1.54 2nnxC1 LYS 91 HD2 0.00 -0.01 0.04 -0.04 1.69 1.68 2nnxC1 LYS 91 HD3 0.00 0.01 0.00 -0.04 1.68 1.65 2nnxC1 LYS 91 HE2 0.01 0.01 0.01 -0.04 2.99 2.98 2nnxC1 LYS 91 HE3 0.01 0.00 0.03 -0.04 2.99 2.99 2nnxC1 ASP 92 H 0.00 0.01 -0.20 -0.55 8.40 7.66 2nnxC1 ASP 92 HA 0.00 0.18 0.56 -0.75 4.63 4.62 2nnxC1 ASP 92 HB2 -0.00 -0.07 0.03 -0.04 2.71 2.63 2nnxC1 ASP 92 HB3 -0.00 0.05 0.11 -0.04 2.70 2.82 2nnxC1 GLY 93 H 0.01 0.46 -0.61 -0.55 8.43 7.74 2nnxC1 GLY 93 HA2 0.00 0.30 0.10 -0.51 4.01 3.90 2nnxC1 GLY 93 HA3 -0.01 0.07 0.54 -0.51 4.01 4.10 2nnxC1 VAL 94 H -0.01 -0.05 -0.22 -0.55 8.24 7.41 2nnxC1 VAL 94 HA -0.03 0.37 0.97 -0.75 4.13 4.69 2nnxC1 VAL 94 HB -0.01 -0.11 0.08 -0.04 2.12 2.04 2nnxC1 VAL 94 HG13 -0.02 0.00 -0.19 -0.04 0.97 0.72 2nnxC1 VAL 94 HG23 -0.01 0.01 -0.12 -0.04 0.95 0.79 2nnxC1 ALA 95 H -0.05 0.89 0.35 -0.55 8.40 9.04 2nnxC1 ALA 95 HA -0.03 0.34 0.98 -0.75 4.34 4.88 2nnxC1 ALA 95 HB3 -0.08 -0.02 -0.16 -0.04 1.41 1.11 2nnxC1 ASP 96 H -0.02 0.22 0.14 -0.55 8.40 8.19 2nnxC1 ASP 96 HA -0.02 0.16 0.93 -0.75 4.63 4.94 2nnxC1 ASP 96 HB2 -0.01 -0.02 0.20 -0.04 2.71 2.83 2nnxC1 ASP 96 HB3 0.00 0.05 0.03 -0.04 2.70 2.74 2nnxC1 VAL 97 H -0.04 0.79 0.36 -0.55 8.24 8.81 2nnxC1 VAL 97 HA -0.09 0.12 0.87 -0.75 4.13 4.27 2nnxC1 VAL 97 HB -0.11 -0.11 -0.04 -0.04 2.12 1.81 2nnxC1 VAL 97 HG13 -0.16 0.04 -0.22 -0.04 0.97 0.59 2nnxC1 VAL 97 HG23 -0.33 0.02 -0.26 -0.04 0.95 0.35 2nnxC1 SER 98 H -0.00 0.22 0.07 -0.55 8.46 8.20 2nnxC1 SER 98 HA 0.12 0.19 0.62 -0.75 4.49 4.67 2nnxC1 SER 98 HB2 0.04 0.01 -0.08 -0.04 3.95 3.88 2nnxC1 SER 98 HB3 0.02 -0.03 0.16 -0.04 3.93 4.04 2nnxC1 ILE 99 H 0.11 0.84 0.35 -0.55 8.25 9.00 2nnxC1 ILE 99 HA 0.06 0.14 0.92 -0.75 4.18 4.54 2nnxC1 ILE 99 HB 0.13 -0.04 0.09 -0.04 1.89 2.04 2nnxC1 ILE 99 HG12 0.07 0.07 -0.05 -0.04 1.49 1.54 2nnxC1 ILE 99 HG13 0.06 -0.16 -0.22 -0.04 1.21 0.84 2nnxC1 ILE 99 HG23 0.12 -0.00 -0.15 -0.04 0.93 0.85 2nnxC1 ILE 99 HD13 0.28 0.02 -0.06 -0.04 0.88 1.07 2nnxC1 GLU 100 H 0.06 0.21 0.21 -0.55 8.60 8.53 2nnxC1 GLU 100 HA 0.09 0.31 0.75 -0.75 4.29 4.69 2nnxC1 GLU 100 HB2 0.03 -0.03 0.04 -0.04 2.09 2.10 2nnxC1 GLU 100 HB3 0.04 -0.02 0.09 -0.04 1.99 2.05 2nnxC1 GLU 100 HG2 0.05 -0.02 -0.13 -0.04 2.34 2.20 2nnxC1 GLU 100 HG3 0.05 0.05 -0.12 -0.04 2.34 2.29 2nnxC1 ASP 101 H 0.10 0.69 0.27 -0.55 8.40 8.90 2nnxC1 ASP 101 HA 0.06 0.15 0.78 -0.75 4.63 4.86 2nnxC1 ASP 101 HB2 0.10 0.04 -0.17 -0.04 2.71 2.63 2nnxC1 ASP 101 HB3 0.11 0.01 0.03 -0.04 2.70 2.80 2nnxC1 SER 102 H 0.05 0.19 0.17 -0.55 8.46 8.32 2nnxC1 SER 102 HA 0.05 0.23 0.78 -0.75 4.49 4.80 2nnxC1 SER 102 HB2 0.03 0.03 0.00 -0.04 3.95 3.97 2nnxC1 SER 102 HB3 0.03 0.08 0.08 -0.04 3.93 4.09 2nnxC1 VAL 103 H 0.06 -0.08 0.02 -0.55 8.24 7.69 2nnxC1 VAL 103 HA 0.07 0.16 0.82 -0.75 4.13 4.43 2nnxC1 VAL 103 HB 0.03 -0.00 0.14 -0.04 2.12 2.25 2nnxC1 VAL 103 HG13 0.01 0.01 -0.10 -0.04 0.97 0.85 2nnxC1 VAL 103 HG23 0.02 -0.00 -0.05 -0.04 0.95 0.88 2nnxC1 ILE 104 H 0.08 -0.05 0.03 -0.55 8.25 7.75 2nnxC1 ILE 104 HA 0.13 0.14 0.52 -0.75 4.18 4.21 2nnxC1 ILE 104 HB 0.08 -0.02 -0.01 -0.04 1.89 1.90 2nnxC1 ILE 104 HG12 0.11 -0.15 -0.09 -0.04 1.49 1.32 2nnxC1 ILE 104 HG13 0.12 0.03 -0.42 -0.04 1.21 0.90 2nnxC1 ILE 104 HG23 0.09 -0.01 -0.04 -0.04 0.93 0.93 2nnxC1 ILE 104 HD13 0.20 0.00 -0.17 -0.04 0.88 0.88 2nnxC1 SER 105 H 0.09 0.35 0.20 -0.55 8.46 8.56 2nnxC1 SER 105 HA 0.06 0.18 0.44 -0.75 4.49 4.41 2nnxC1 SER 105 HB2 0.07 0.20 -0.34 -0.04 3.95 3.83 2nnxC1 SER 105 HB3 0.08 -0.01 -0.34 -0.04 3.93 3.61 2nnxC1 LEU 106 H 0.03 0.23 0.02 -0.55 8.37 8.10 2nnxC1 LEU 106 HA -0.04 0.01 0.76 -0.75 4.35 4.33 2nnxC1 LEU 106 HB2 0.03 0.13 -0.19 -0.04 1.64 1.56 2nnxC1 LEU 106 HB3 -0.01 0.10 -0.13 -0.04 1.64 1.56 2nnxC1 LEU 106 HG 0.06 -0.01 -0.39 -0.04 1.64 1.26 2nnxC1 LEU 106 HD13 0.10 -0.02 -0.55 -0.04 0.93 0.41 2nnxC1 LEU 106 HD23 -0.12 0.01 -0.28 -0.04 0.89 0.45 2nnxC1 SER 107 H 0.02 0.14 -0.03 -0.55 8.46 8.04 2nnxC1 SER 107 HA -0.00 0.12 0.32 -0.75 4.49 4.18 2nnxC1 SER 107 HB2 0.00 -0.09 0.16 -0.04 3.95 3.98 2nnxC1 SER 107 HB3 0.01 0.31 0.04 -0.04 3.93 4.24 2nnxC1 GLY 108 H 0.00 0.15 0.12 -0.55 8.43 8.15 2nnxC1 GLY 108 HA2 -0.01 0.06 0.33 -0.51 4.01 3.88 2nnxC1 GLY 108 HA3 -0.02 0.09 0.48 -0.51 4.01 4.05 2nnxC1 ASP 109 H -0.06 0.16 0.16 -0.55 8.40 8.11 2nnxC1 ASP 109 HA 0.08 0.12 0.34 -0.75 4.63 4.42 2nnxC1 ASP 109 HB2 -0.13 0.02 0.07 -0.04 2.71 2.63 2nnxC1 ASP 109 HB3 0.11 0.05 0.10 -0.04 2.70 2.91 2nnxC1 HIS 110 H 0.03 0.08 -0.27 -0.55 8.41 7.71 2nnxC1 HIS 110 HA 0.27 0.24 0.85 -0.75 4.63 5.24 2nnxC1 HIS 110 HB2 0.05 0.08 0.03 -0.04 3.26 3.37 2nnxC1 HIS 110 HB3 0.06 0.01 0.13 -0.04 3.20 3.36 2nnxC1 HIS 110 HD2 -0.02 0.17 0.02 -0.04 6.97 7.10 2nnxC1 HIS 110 HE1 -0.04 0.01 -0.11 -0.04 7.75 7.56 2nnxC1 CYS 111 H 0.14 0.27 -0.58 -0.55 8.50 7.77 2nnxC1 CYS 111 HA 0.03 0.09 0.23 -0.75 4.58 4.17 2nnxC1 CYS 111 HB2 0.02 -0.02 -0.38 -0.04 2.97 2.54 2nnxC1 CYS 111 HB3 -0.00 0.07 -0.08 -0.04 2.97 2.92 2nnxC1 ILE 112 H -0.08 0.49 0.24 -0.55 8.25 8.35 2nnxC1 ILE 112 HA -0.36 0.24 0.73 -0.75 4.18 4.04 2nnxC1 ILE 112 HB -0.22 -0.06 0.02 -0.04 1.89 1.58 2nnxC1 ILE 112 HG12 -0.14 0.24 0.04 -0.04 1.49 1.59 2nnxC1 ILE 112 HG13 -0.38 -0.04 -0.27 -0.04 1.21 0.47 2nnxC1 ILE 112 HG23 0.04 0.02 -0.12 -0.04 0.93 0.84 2nnxC1 ILE 112 HD13 -0.25 -0.02 -0.16 -0.04 0.88 0.40 2nnxC1 ILE 113 H -0.14 0.03 -0.13 -0.55 8.25 7.46 2nnxC1 ILE 113 HA -0.18 0.04 0.46 -0.75 4.18 3.75 2nnxC1 ILE 113 HB -0.09 0.00 0.02 -0.04 1.89 1.79 2nnxC1 ILE 113 HG12 -0.14 -0.02 -0.16 -0.04 1.49 1.13 2nnxC1 ILE 113 HG13 -0.14 -0.07 -0.03 -0.04 1.21 0.92 2nnxC1 ILE 113 HG23 -0.07 -0.00 -0.07 -0.04 0.93 0.74 2nnxC1 ILE 113 HD13 -0.05 0.04 0.03 -0.04 0.88 0.85 2nnxC1 GLY 114 H -0.11 0.82 0.38 -0.55 8.43 8.98 2nnxC1 GLY 114 HA2 -0.07 -0.03 0.41 -0.51 4.01 3.81 2nnxC1 GLY 114 HA3 -0.08 0.04 0.59 -0.51 4.01 4.06 2nnxC1 ARG 115 H -0.17 0.33 -0.17 -0.55 8.46 7.90 2nnxC1 ARG 115 HA -0.12 0.08 0.52 -0.75 4.34 4.07 2nnxC1 ARG 115 HB2 -0.28 -0.00 -0.01 -0.04 1.90 1.56 2nnxC1 ARG 115 HB3 -0.29 0.25 0.01 -0.04 1.80 1.73 2nnxC1 ARG 115 HG2 -0.31 0.01 -0.24 -0.04 1.67 1.08 2nnxC1 ARG 115 HG3 -0.35 0.02 -0.44 -0.04 1.67 0.86 2nnxC1 ARG 115 HD2 -1.18 -0.12 -0.03 -0.04 3.22 1.85 2nnxC1 ARG 115 HD3 -1.01 0.07 0.04 -0.04 3.22 2.28 2nnxC1 THR 116 H -0.10 0.49 -0.01 -0.55 8.28 8.11 2nnxC1 THR 116 HA -0.04 0.24 1.01 -0.75 4.39 4.84 2nnxC1 THR 116 HB -0.01 0.01 0.08 -0.04 4.32 4.36 2nnxC1 THR 116 HG23 -0.00 -0.04 -0.22 -0.04 1.22 0.91 2nnxC1 LEU 117 H -0.02 0.46 0.31 -0.55 8.37 8.57 2nnxC1 LEU 117 HA -0.09 0.28 1.03 -0.75 4.35 4.82 2nnxC1 LEU 117 HB2 0.05 -0.01 -0.04 -0.04 1.64 1.61 2nnxC1 LEU 117 HB3 0.06 -0.05 0.01 -0.04 1.64 1.61 2nnxC1 LEU 117 HG -0.15 0.03 -0.22 -0.04 1.64 1.26 2nnxC1 LEU 117 HD13 -0.36 0.03 -0.20 -0.04 0.93 0.37 2nnxC1 LEU 117 HD23 0.25 -0.02 -0.23 -0.04 0.89 0.86 2nnxC1 VAL 118 H -0.11 0.67 0.36 -0.55 8.24 8.60 2nnxC1 VAL 118 HA 0.02 0.27 1.06 -0.75 4.13 4.73 2nnxC1 VAL 118 HB -0.00 -0.02 -0.28 -0.04 2.12 1.78 2nnxC1 VAL 118 HG13 0.11 0.01 -0.17 -0.04 0.97 0.88 2nnxC1 VAL 118 HG23 -0.10 0.01 -0.08 -0.04 0.95 0.74 2nnxC1 VAL 119 H 0.06 0.49 0.30 -0.55 8.24 8.54 2nnxC1 VAL 119 HA 0.30 0.42 0.97 -0.75 4.13 5.08 2nnxC1 VAL 119 HB 0.27 -0.03 -0.06 -0.04 2.12 2.26 2nnxC1 VAL 119 HG13 0.03 -0.02 -0.10 -0.04 0.97 0.84 2nnxC1 VAL 119 HG23 0.10 0.06 -0.10 -0.04 0.95 0.96 2nnxC1 HIS 120 H 0.32 0.57 0.19 -0.55 8.41 8.94 2nnxC1 HIS 120 HA 0.09 0.08 0.98 -0.75 4.63 5.03 2nnxC1 HIS 120 HB2 0.12 -0.08 0.12 -0.04 3.26 3.38 2nnxC1 HIS 120 HB3 0.09 0.26 0.08 -0.04 3.20 3.59 2nnxC1 HIS 120 HD2 0.07 0.06 -0.46 -0.04 6.97 6.59 2nnxC1 HIS 120 HE1 0.08 -0.05 -0.18 -0.04 7.75 7.56 2nnxC1 GLU 121 H 0.18 0.64 0.24 -0.55 8.60 9.12 2nnxC1 GLU 121 HA 0.18 -0.00 0.40 -0.75 4.29 4.11 2nnxC1 GLU 121 HB2 0.09 -0.02 0.16 -0.04 2.09 2.28 2nnxC1 GLU 121 HB3 0.11 -0.03 0.19 -0.04 1.99 2.21 2nnxC1 GLU 121 HG2 0.08 0.05 -0.13 -0.04 2.34 2.30 2nnxC1 GLU 121 HG3 0.07 0.01 0.04 -0.04 2.34 2.42 2nnxC1 LYS 122 H 0.14 0.51 0.05 -0.55 8.42 8.56 2nnxC1 LYS 122 HA -0.12 0.30 0.90 -0.75 4.32 4.64 2nnxC1 LYS 122 HB2 -0.02 -0.09 0.15 -0.04 1.87 1.87 2nnxC1 LYS 122 HB3 0.01 -0.02 -0.16 -0.04 1.79 1.58 2nnxC1 LYS 122 HG2 0.06 0.01 -0.51 -0.04 1.46 0.98 2nnxC1 LYS 122 HG3 0.01 0.25 -0.09 -0.04 1.46 1.59 2nnxC1 LYS 122 HD2 0.02 0.06 -0.08 -0.04 1.69 1.65 2nnxC1 LYS 122 HD3 0.01 0.00 -0.04 -0.04 1.68 1.61 2nnxC1 LYS 122 HE2 0.03 0.04 -0.08 -0.04 2.99 2.94 2nnxC1 LYS 122 HE3 0.05 -0.08 -0.15 -0.04 2.99 2.76 2nnxC1 ALA 123 H -0.06 0.08 0.12 -0.55 8.40 8.00 2nnxC1 ALA 123 HA -0.02 -0.04 0.13 -0.75 4.34 3.66 2nnxC1 ALA 123 HB3 -0.03 0.02 -0.03 -0.04 1.41 1.33 2nnxC1 ASP 124 H 0.04 0.13 0.02 -0.55 8.40 8.04 2nnxC1 ASP 124 HA 0.03 0.18 0.67 -0.75 4.63 4.76 2nnxC1 ASP 124 HB2 0.07 0.03 0.18 -0.04 2.71 2.96 2nnxC1 ASP 124 HB3 0.08 -0.00 0.06 -0.04 2.70 2.80 2nnxC1 ASP 125 H 0.03 0.65 0.19 -0.55 8.40 8.72 2nnxC1 ASP 125 HA 0.03 0.20 0.43 -0.75 4.63 4.53 2nnxC1 ASP 125 HB2 0.02 0.04 0.01 -0.04 2.71 2.73 2nnxC1 ASP 125 HB3 0.01 0.16 -0.00 -0.04 2.70 2.83 2nnxC1 LEU 126 H 0.14 0.07 -0.51 -0.55 8.37 7.53 2nnxC1 LEU 126 HA 0.06 0.10 -0.04 -0.75 4.35 3.72 2nnxC1 LEU 126 HB2 0.01 0.15 -0.13 -0.04 1.64 1.63 2nnxC1 LEU 126 HB3 -0.02 -0.09 0.07 -0.04 1.64 1.56 2nnxC1 LEU 126 HG 0.03 0.18 -0.33 -0.04 1.64 1.48 2nnxC1 LEU 126 HD13 0.01 -0.00 -0.05 -0.04 0.93 0.85 2nnxC1 LEU 126 HD23 0.03 -0.03 -0.00 -0.04 0.89 0.84 2nnxC1 GLY 127 H 0.19 -0.06 -0.31 -0.55 8.43 7.70 2nnxC1 GLY 127 HA2 0.11 -0.01 -0.00 -0.51 4.01 3.60 2nnxC1 GLY 127 HA3 0.07 0.33 0.30 -0.51 4.01 4.19 2nnxC1 LYS 128 H 0.04 0.29 -0.39 -0.55 8.42 7.80 2nnxC1 LYS 128 HA 0.01 0.20 0.82 -0.75 4.32 4.60 2nnxC1 LYS 128 HB2 0.01 0.20 0.03 -0.04 1.87 2.08 2nnxC1 LYS 128 HB3 0.01 -0.03 0.16 -0.04 1.79 1.88 2nnxC1 LYS 128 HG2 -0.00 -0.02 -0.02 -0.04 1.46 1.38 2nnxC1 LYS 128 HG3 0.00 0.11 -0.36 -0.04 1.46 1.18 2nnxC1 LYS 128 HD2 0.00 0.01 -0.03 -0.04 1.69 1.64 2nnxC1 LYS 128 HD3 -0.00 -0.04 -0.01 -0.04 1.68 1.59 2nnxC1 LYS 128 HE2 -0.01 -0.03 -0.01 -0.04 2.99 2.90 2nnxC1 LYS 128 HE3 -0.01 0.14 -0.01 -0.04 2.99 3.07 2nnxC1 GLY 129 H 0.02 -0.03 -0.18 -0.55 8.43 7.69 2nnxC1 GLY 129 HA2 0.01 0.22 0.46 -0.51 4.01 4.19 2nnxC1 GLY 129 HA3 0.00 -0.10 0.24 -0.51 4.01 3.65 2nnxC1 GLY 130 H 0.00 0.09 -0.18 -0.55 8.43 7.79 2nnxC1 GLY 130 HA2 0.00 0.07 0.23 -0.51 4.01 3.79 2nnxC1 GLY 130 HA3 0.00 0.19 0.48 -0.51 4.01 4.17 2nnxC1 ASN 131 H -0.00 -0.09 -0.23 -0.55 8.53 7.67 2nnxC1 ASN 131 HA -0.00 0.33 0.71 -0.75 4.76 5.04 2nnxC1 ASN 131 HB2 -0.00 -0.15 0.17 -0.04 2.88 2.85 2nnxC1 ASN 131 HB3 -0.00 0.21 -0.01 -0.04 2.79 2.94 2nnxC1 ASN 131 HD21 -0.00 0.02 -0.09 -0.04 7.03 6.92 2nnxC1 ASN 131 HD22 -0.00 0.16 -0.13 -0.04 7.74 7.73 2nnxC1 GLU 132 H -0.01 0.21 0.14 -0.55 8.60 8.40 2nnxC1 GLU 132 HA -0.00 0.21 0.48 -0.75 4.29 4.22 2nnxC1 GLU 132 HB2 -0.00 0.06 0.12 -0.04 2.09 2.22 2nnxC1 GLU 132 HB3 -0.01 -0.00 0.07 -0.04 1.99 2.01 2nnxC1 GLU 132 HG2 -0.01 -0.02 0.00 -0.04 2.34 2.27 2nnxC1 GLU 132 HG3 -0.00 0.06 0.03 -0.04 2.34 2.38 2nnxC1 GLU 133 H -0.01 0.13 -0.01 -0.55 8.60 8.16 2nnxC1 GLU 133 HA -0.04 0.18 0.45 -0.75 4.29 4.13 2nnxC1 GLU 133 HB2 -0.02 0.03 0.08 -0.04 2.09 2.14 2nnxC1 GLU 133 HB3 -0.04 -0.07 0.00 -0.04 1.99 1.85 2nnxC1 GLU 133 HG2 -0.02 0.02 0.02 -0.04 2.34 2.32 2nnxC1 GLU 133 HG3 -0.02 0.08 0.02 -0.04 2.34 2.38 2nnxC1 SER 134 H -0.02 0.15 -0.47 -0.55 8.46 7.57 2nnxC1 SER 134 HA -0.04 -0.10 0.49 -0.75 4.49 4.09 2nnxC1 SER 134 HB2 -0.00 0.02 -0.01 -0.04 3.95 3.91 2nnxC1 SER 134 HB3 0.00 0.30 -0.02 -0.04 3.93 4.18 2nnxC1 THR 135 H -0.00 0.31 -0.26 -0.55 8.28 7.78 2nnxC1 THR 135 HA 0.04 0.18 0.43 -0.75 4.39 4.29 2nnxC1 THR 135 HB 0.00 0.22 0.15 -0.04 4.32 4.65 2nnxC1 THR 135 HG23 0.01 0.01 0.05 -0.04 1.22 1.25 2nnxC1 LYS 136 H -0.05 -0.00 -0.60 -0.55 8.42 7.21 2nnxC1 LYS 136 HA 0.05 0.22 0.83 -0.75 4.32 4.66 2nnxC1 LYS 136 HB2 -0.08 -0.08 0.17 -0.04 1.87 1.84 2nnxC1 LYS 136 HB3 -0.07 0.03 0.02 -0.04 1.79 1.72 2nnxC1 LYS 136 HG2 -0.01 0.07 -0.08 -0.04 1.46 1.40 2nnxC1 LYS 136 HG3 -0.02 0.14 -0.06 -0.04 1.46 1.48 2nnxC1 LYS 136 HD2 -0.03 -0.12 -0.08 -0.04 1.69 1.42 2nnxC1 LYS 136 HD3 -0.03 0.03 -0.04 -0.04 1.68 1.61 2nnxC1 LYS 136 HE2 -0.01 0.06 -0.06 -0.04 2.99 2.94 2nnxC1 LYS 136 HE3 -0.01 -0.08 -0.15 -0.04 2.99 2.70 2nnxC1 THR 137 H -0.21 0.40 0.25 -0.55 8.28 8.17 2nnxC1 THR 137 HA -0.61 0.29 0.93 -0.75 4.39 4.24 2nnxC1 THR 137 HB -0.15 0.07 0.04 -0.04 4.32 4.23 2nnxC1 THR 137 HG23 -0.17 0.02 -0.11 -0.04 1.22 0.92 2nnxC1 GLY 138 H -0.28 0.22 0.30 -0.55 8.43 8.12 2nnxC1 GLY 138 HA2 -0.08 -0.04 0.37 -0.51 4.01 3.74 2nnxC1 GLY 138 HA3 -0.19 0.15 0.62 -0.51 4.01 4.08 2nnxC1 ASN 139 H -0.11 0.08 -0.14 -0.55 8.53 7.82 2nnxC1 ASN 139 HA -0.03 -0.01 0.25 -0.75 4.76 4.22 2nnxC1 ASN 139 HB2 -0.02 0.10 -0.14 -0.04 2.88 2.78 2nnxC1 ASN 139 HB3 -0.01 0.08 0.15 -0.04 2.79 2.97 2nnxC1 ASN 139 HD21 -0.02 -0.16 -0.14 -0.04 7.03 6.67 2nnxC1 ASN 139 HD22 -0.01 0.07 -0.16 -0.04 7.74 7.59 2nnxC1 ALA 140 H -0.08 0.09 -0.31 -0.55 8.40 7.55 2nnxC1 ALA 140 HA 0.00 0.38 0.39 -0.75 4.34 4.36 2nnxC1 ALA 140 HB3 -0.18 0.01 -0.09 -0.04 1.41 1.11 2nnxC1 GLY 141 H 0.04 -0.09 -0.38 -0.55 8.43 7.46 2nnxC1 GLY 141 HA2 0.07 -0.00 0.21 -0.51 4.01 3.78 2nnxC1 GLY 141 HA3 0.09 0.05 0.32 -0.51 4.01 3.96 2nnxC1 SER 142 H 0.08 0.09 0.17 -0.55 8.46 8.26 2nnxC1 SER 142 HA 0.07 0.08 0.23 -0.75 4.49 4.12 2nnxC1 SER 142 HB2 0.02 0.02 0.11 -0.04 3.95 4.05 2nnxC1 SER 142 HB3 0.04 -0.03 0.11 -0.04 3.93 4.01 2nnxC1 ARG 143 H -0.06 0.09 0.14 -0.55 8.46 8.07 2nnxC1 ARG 143 HA -0.50 0.20 0.77 -0.75 4.34 4.05 2nnxC1 ARG 143 HB2 -0.10 -0.10 0.07 -0.04 1.90 1.73 2nnxC1 ARG 143 HB3 -0.18 0.06 -0.06 -0.04 1.80 1.57 2nnxC1 ARG 143 HG2 -0.55 0.08 -0.13 -0.04 1.67 1.03 2nnxC1 ARG 143 HG3 -0.12 -0.06 -0.05 -0.04 1.67 1.40 2nnxC1 ARG 143 HD2 -0.01 -0.14 -0.23 -0.04 3.22 2.80 2nnxC1 ARG 143 HD3 -0.04 0.05 -0.17 -0.04 3.22 3.03 2nnxC1 LEU 144 H -0.10 0.78 0.37 -0.55 8.37 8.87 2nnxC1 LEU 144 HA -0.03 0.07 0.61 -0.75 4.35 4.25 2nnxC1 LEU 144 HB2 -0.02 0.10 -0.10 -0.04 1.64 1.58 2nnxC1 LEU 144 HB3 -0.03 -0.06 -0.06 -0.04 1.64 1.46 2nnxC1 LEU 144 HG 0.03 -0.00 -0.40 -0.04 1.64 1.23 2nnxC1 LEU 144 HD13 0.00 0.03 -0.13 -0.04 0.93 0.79 2nnxC1 LEU 144 HD23 0.02 -0.03 -0.21 -0.04 0.89 0.62 2nnxC1 ALA 145 H -0.04 0.31 0.21 -0.55 8.40 8.34 2nnxC1 ALA 145 HA -0.02 0.20 0.37 -0.75 4.34 4.14 2nnxC1 ALA 145 HB3 -0.01 0.02 -0.38 -0.04 1.41 1.00 2nnxC1 CYS 146 H -0.00 0.72 0.40 -0.55 8.50 9.08 2nnxC1 CYS 146 HA 0.01 0.31 0.80 -0.75 4.58 4.95 2nnxC1 CYS 146 HB2 -0.00 0.07 0.08 -0.04 2.97 3.08 2nnxC1 CYS 146 HB3 -0.01 -0.03 -0.11 -0.04 2.97 2.77 2nnxC1 GLY 147 H 0.00 0.51 0.34 -0.55 8.43 8.74 2nnxC1 GLY 147 HA2 -0.00 0.01 0.49 -0.51 4.01 4.00 2nnxC1 GLY 147 HA3 0.01 0.35 0.47 -0.51 4.01 4.33 2nnxC1 VAL 148 H -0.01 0.12 0.17 -0.55 8.24 7.98 2nnxC1 VAL 148 HA -0.03 0.29 0.68 -0.75 4.13 4.32 2nnxC1 VAL 148 HB -0.02 -0.05 0.09 -0.04 2.12 2.09 2nnxC1 VAL 148 HG13 -0.04 0.04 -0.11 -0.04 0.97 0.81 2nnxC1 VAL 148 HG23 -0.01 -0.01 -0.08 -0.04 0.95 0.81 2nnxC1 ILE 149 H -0.08 0.74 0.33 -0.55 8.25 8.69 2nnxC1 ILE 149 HA -0.05 0.16 0.62 -0.75 4.18 4.16 2nnxC1 ILE 149 HB -0.21 0.05 0.22 -0.04 1.89 1.91 2nnxC1 ILE 149 HG12 -0.10 -0.03 -0.17 -0.04 1.49 1.16 2nnxC1 ILE 149 HG13 -0.09 -0.00 -0.06 -0.04 1.21 1.01 2nnxC1 ILE 149 HG23 -0.41 -0.04 -0.27 -0.04 0.93 0.18 2nnxC1 ILE 149 HD13 -0.37 0.01 -0.21 -0.04 0.88 0.27 2nnxC1 GLY 150 H -0.03 0.70 0.46 -0.55 8.43 9.01 2nnxC1 GLY 150 HA2 -0.05 0.09 0.99 -0.51 4.01 4.53 2nnxC1 GLY 150 HA3 -0.03 0.07 0.38 -0.51 4.01 3.92 2nnxC1 ILE 151 H -0.03 0.10 0.21 -0.55 8.25 7.98 2nnxC1 ILE 151 HA -0.02 0.19 0.77 -0.75 4.18 4.37 2nnxC1 ILE 151 HB -0.01 -0.05 0.11 -0.04 1.89 1.90 2nnxC1 ILE 151 HG12 -0.03 0.08 0.13 -0.04 1.49 1.63 2nnxC1 ILE 151 HG13 -0.03 -0.09 0.20 -0.04 1.21 1.25 2nnxC1 ILE 151 HG23 -0.00 0.03 0.04 -0.04 0.93 0.96 2nnxC1 ILE 151 HD13 -0.02 0.00 0.06 -0.04 0.88 0.88 2nnxC1 ALA 152 H 0.01 0.52 0.17 -0.55 8.40 8.56 2nnxC1 ALA 152 HA 0.01 0.14 0.80 -0.75 4.34 4.54 2nnxC1 ALA 152 HB3 0.02 -0.00 -0.21 -0.04 1.41 1.18 2nnxC1 GLN 153 H 0.02 0.12 0.03 -0.55 8.47 8.09 2nnxC1 GLN 153 HA 0.02 0.17 0.41 -0.75 4.36 4.20 2nnxC1 GLN 153 HB2 0.01 0.02 0.06 -0.04 2.15 2.20 2nnxC1 GLN 153 HB3 0.02 0.01 0.08 -0.04 2.02 2.09 2nnxC1 GLN 153 HG2 0.02 0.00 0.04 -0.04 2.40 2.42 2nnxC1 GLN 153 HG3 0.02 0.03 0.05 -0.04 2.39 2.45 2nnxC1 GLN 153 HE21 0.01 -0.00 0.01 -0.04 6.97 6.94 2nnxC1 GLN 153 HE22 0.01 0.01 0.01 -0.04 7.69 7.68