============================================================================= 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 15 1.000 0.312 22.485 23.819 -99.200 -91.000 PHE 29 1.000 -7.948 18.669 35.132 -99.200 -91.000 HIS 35 0.900 2.857 15.166 17.469 -99.200 -91.000 HIS 46 0.900 4.300 19.632 19.586 -99.200 -91.000 TYR 72 0.840 14.411 18.905 24.229 -99.200 -91.000 HIS 83 0.900 7.485 16.302 33.228 -99.200 -91.000 PHE 97 1.000 -2.229 18.821 37.795 -99.200 -91.000 TYR 108 0.840 -0.839 28.064 39.551 -99.200 -91.000 PHE 110 1.000 -2.211 24.941 27.887 -99.200 -91.000 PHE 111 1.000 6.301 25.708 29.950 -99.200 -91.000 PHE 114 1.000 11.379 19.481 20.047 -99.200 -91.000 HIS 117 0.900 7.954 22.588 19.454 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1nwpB1 ALA 1 HA 0.01 -0.06 0.12 -0.75 4.34 3.65 1nwpB1 ALA 1 HB3 0.01 -0.02 -0.06 -0.04 1.41 1.30 1nwpB1 GLU 2 H 0.03 0.12 0.09 -0.55 8.60 8.28 1nwpB1 GLU 2 HA -0.01 0.16 0.85 -0.75 4.29 4.53 1nwpB1 GLU 2 HB2 0.02 -0.04 0.20 -0.04 2.09 2.23 1nwpB1 GLU 2 HB3 0.01 0.03 0.11 -0.04 1.99 2.10 1nwpB1 GLU 2 HG2 -0.00 -0.01 0.04 -0.04 2.34 2.33 1nwpB1 GLU 2 HG3 -0.01 0.02 0.09 -0.04 2.34 2.40 1nwpB1 CYS 3 H -0.07 0.20 0.06 -0.55 8.50 8.14 1nwpB1 CYS 3 HA 0.17 0.16 0.63 -0.75 4.58 4.79 1nwpB1 CYS 3 HB2 -0.10 -0.01 0.14 -0.04 2.97 2.95 1nwpB1 CYS 3 HB3 -0.03 0.30 0.33 -0.04 2.97 3.53 1nwpB1 LYS 4 H -0.21 0.32 -0.10 -0.55 8.42 7.87 1nwpB1 LYS 4 HA -0.76 0.29 0.97 -0.75 4.32 4.06 1nwpB1 LYS 4 HB2 -0.23 -0.05 -0.24 -0.04 1.87 1.30 1nwpB1 LYS 4 HB3 -0.17 -0.03 -0.03 -0.04 1.79 1.52 1nwpB1 LYS 4 HG2 -0.26 0.18 0.10 -0.04 1.46 1.45 1nwpB1 LYS 4 HG3 -0.17 -0.04 -0.05 -0.04 1.46 1.16 1nwpB1 LYS 4 HD2 -0.10 -0.04 -0.14 -0.04 1.69 1.38 1nwpB1 LYS 4 HD3 -0.12 -0.01 -0.31 -0.04 1.68 1.20 1nwpB1 LYS 4 HE2 -0.09 0.02 -0.13 -0.04 2.99 2.75 1nwpB1 LYS 4 HE3 -0.09 -0.01 -0.11 -0.04 2.99 2.75 1nwpB1 VAL 5 H -0.29 0.63 0.39 -0.55 8.24 8.43 1nwpB1 VAL 5 HA -0.04 0.09 0.49 -0.75 4.13 3.92 1nwpB1 VAL 5 HB 0.20 0.09 -0.03 -0.04 2.12 2.34 1nwpB1 VAL 5 HG13 0.12 -0.00 -0.07 -0.04 0.97 0.97 1nwpB1 VAL 5 HG23 0.01 0.01 0.04 -0.04 0.95 0.96 1nwpB1 THR 6 H -0.03 0.20 0.15 -0.55 8.28 8.05 1nwpB1 THR 6 HA -0.04 0.32 0.99 -0.75 4.39 4.91 1nwpB1 THR 6 HB -0.02 -0.03 0.07 -0.04 4.32 4.31 1nwpB1 THR 6 HG23 -0.00 -0.00 -0.21 -0.04 1.22 0.96 1nwpB1 VAL 7 H -0.03 0.84 0.36 -0.55 8.24 8.86 1nwpB1 VAL 7 HA -0.03 0.10 0.83 -0.75 4.13 4.27 1nwpB1 VAL 7 HB -0.11 0.03 0.07 -0.04 2.12 2.07 1nwpB1 VAL 7 HG13 -0.15 0.01 -0.07 -0.04 0.97 0.72 1nwpB1 VAL 7 HG23 -0.26 -0.01 -0.22 -0.04 0.95 0.43 1nwpB1 ASP 8 H 0.05 0.09 0.20 -0.55 8.40 8.19 1nwpB1 ASP 8 HA 0.06 0.18 0.97 -0.75 4.63 5.09 1nwpB1 ASP 8 HB2 0.03 0.02 0.02 -0.04 2.71 2.74 1nwpB1 ASP 8 HB3 0.04 -0.04 0.05 -0.04 2.70 2.71 1nwpB1 SER 9 H 0.01 0.45 0.27 -0.55 8.46 8.65 1nwpB1 SER 9 HA -0.14 0.32 0.91 -0.75 4.49 4.83 1nwpB1 SER 9 HB2 -0.73 0.03 0.09 -0.04 3.95 3.29 1nwpB1 SER 9 HB3 0.03 -0.03 -0.10 -0.04 3.93 3.79 1nwpB1 THR 10 H -0.34 0.33 0.25 -0.55 8.28 7.97 1nwpB1 THR 10 HA -0.10 0.25 0.82 -0.75 4.39 4.60 1nwpB1 THR 10 HB -0.03 -0.08 0.03 -0.04 4.32 4.19 1nwpB1 THR 10 HG23 -0.04 0.04 -0.30 -0.04 1.22 0.88 1nwpB1 ASP 11 H 0.03 0.13 0.11 -0.55 8.40 8.12 1nwpB1 ASP 11 HA 0.08 0.21 0.54 -0.75 4.63 4.71 1nwpB1 ASP 11 HB2 0.03 -0.01 0.10 -0.04 2.71 2.79 1nwpB1 ASP 11 HB3 0.02 0.08 0.11 -0.04 2.70 2.87 1nwpB1 GLN 12 H -0.04 -0.01 -0.36 -0.55 8.47 7.52 1nwpB1 GLN 12 HA -0.04 0.23 0.74 -0.75 4.36 4.54 1nwpB1 GLN 12 HB2 -0.04 -0.05 -0.02 -0.04 2.15 2.00 1nwpB1 GLN 12 HB3 -0.04 0.08 0.12 -0.04 2.02 2.13 1nwpB1 GLN 12 HG2 -0.02 0.03 -0.02 -0.04 2.40 2.36 1nwpB1 GLN 12 HG3 -0.02 0.08 -0.07 -0.04 2.39 2.34 1nwpB1 GLN 12 HE21 0.01 -0.06 -0.05 -0.04 6.97 6.83 1nwpB1 GLN 12 HE22 -0.00 0.12 -0.17 -0.04 7.69 7.60 1nwpB1 MET 13 H -0.07 0.23 -0.48 -0.55 8.47 7.60 1nwpB1 MET 13 HA -0.23 0.07 0.22 -0.75 4.52 3.83 1nwpB1 MET 13 HB2 -0.21 -0.01 -0.27 -0.04 2.15 1.63 1nwpB1 MET 13 HB3 -0.16 0.15 0.02 -0.04 2.03 2.00 1nwpB1 MET 13 HG2 -0.32 -0.01 0.07 -0.04 2.63 2.34 1nwpB1 MET 13 HG3 -0.86 0.01 -0.01 -0.04 2.56 1.65 1nwpB1 MET 13 HE3 -0.13 0.00 -0.07 -0.04 2.10 1.87 1nwpB1 SER 14 H -0.27 -0.01 -0.04 -0.55 8.46 7.59 1nwpB1 SER 14 HA -0.23 0.24 0.67 -0.75 4.49 4.43 1nwpB1 SER 14 HB2 -0.04 0.16 0.11 -0.04 3.95 4.13 1nwpB1 SER 14 HB3 -0.09 0.13 -0.18 -0.04 3.93 3.75 1nwpB1 PHE 15 H 0.02 0.23 0.17 -0.55 8.34 8.21 1nwpB1 PHE 15 HA -0.06 0.31 0.90 -0.75 4.62 5.01 1nwpB1 PHE 15 HB2 0.12 0.15 0.12 -0.04 3.15 3.50 1nwpB1 PHE 15 HB3 0.13 -0.12 0.13 -0.04 3.06 3.15 1nwpB1 PHE 15 HD2 0.03 0.08 -0.09 -0.04 7.28 7.26 1nwpB1 PHE 15 HE2 0.08 0.02 -0.29 -0.04 7.38 7.16 1nwpB1 PHE 15 HZ 0.12 0.18 -0.17 -0.04 7.32 7.41 1nwpB1 ASN 16 H 0.16 0.32 0.23 -0.55 8.53 8.69 1nwpB1 ASN 16 HA 0.07 0.20 0.71 -0.75 4.76 4.98 1nwpB1 ASN 16 HB2 0.04 0.02 0.18 -0.04 2.88 3.08 1nwpB1 ASN 16 HB3 0.04 -0.02 0.03 -0.04 2.79 2.80 1nwpB1 ASN 16 HD21 0.02 0.06 0.04 -0.04 7.03 7.11 1nwpB1 ASN 16 HD22 0.03 0.03 0.04 -0.04 7.74 7.79 1nwpB1 THR 17 H 0.19 0.19 -0.25 -0.55 8.28 7.86 1nwpB1 THR 17 HA 0.09 0.18 0.80 -0.75 4.39 4.70 1nwpB1 THR 17 HB 0.04 0.06 -0.15 -0.04 4.32 4.22 1nwpB1 THR 17 HG23 0.00 -0.02 -0.22 -0.04 1.22 0.94 1nwpB1 LYS 18 H 0.12 0.12 0.20 -0.55 8.42 8.29 1nwpB1 LYS 18 HA 0.15 0.31 0.93 -0.75 4.32 4.95 1nwpB1 LYS 18 HB2 0.06 -0.03 0.12 -0.04 1.87 1.98 1nwpB1 LYS 18 HB3 0.04 -0.01 0.21 -0.04 1.79 1.99 1nwpB1 LYS 18 HG2 0.04 0.13 0.07 -0.04 1.46 1.66 1nwpB1 LYS 18 HG3 0.08 -0.03 -0.32 -0.04 1.46 1.16 1nwpB1 LYS 18 HD2 0.04 -0.04 0.00 -0.04 1.69 1.64 1nwpB1 LYS 18 HD3 0.02 -0.01 0.03 -0.04 1.68 1.69 1nwpB1 LYS 18 HE2 0.04 0.01 -0.05 -0.04 2.99 2.95 1nwpB1 LYS 18 HE3 0.02 -0.03 0.00 -0.04 2.99 2.94 1nwpB1 ASP 19 H 0.16 0.13 0.08 -0.55 8.40 8.24 1nwpB1 ASP 19 HA 0.28 0.32 0.89 -0.75 4.63 5.37 1nwpB1 ASP 19 HB2 0.08 0.04 -0.16 -0.04 2.71 2.63 1nwpB1 ASP 19 HB3 0.07 -0.06 -0.01 -0.04 2.70 2.67 1nwpB1 ILE 20 H 0.15 0.67 0.27 -0.55 8.25 8.79 1nwpB1 ILE 20 HA -0.05 0.14 0.85 -0.75 4.18 4.36 1nwpB1 ILE 20 HB -0.12 0.00 0.04 -0.04 1.89 1.77 1nwpB1 ILE 20 HG12 -0.30 0.03 -0.13 -0.04 1.49 1.05 1nwpB1 ILE 20 HG13 -0.71 -0.04 -0.37 -0.04 1.21 0.04 1nwpB1 ILE 20 HG23 -0.07 0.00 -0.25 -0.04 0.93 0.57 1nwpB1 ILE 20 HD13 -0.71 -0.00 -0.20 -0.04 0.88 -0.07 1nwpB1 ALA 21 H -0.02 0.19 0.06 -0.55 8.40 8.09 1nwpB1 ALA 21 HA -0.05 0.30 0.93 -0.75 4.34 4.76 1nwpB1 ALA 21 HB3 -0.01 -0.01 0.03 -0.04 1.41 1.39 1nwpB1 ILE 22 H -0.16 0.74 0.21 -0.55 8.25 8.49 1nwpB1 ILE 22 HA -0.57 0.17 0.87 -0.75 4.18 3.89 1nwpB1 ILE 22 HB -0.28 -0.01 -0.02 -0.04 1.89 1.55 1nwpB1 ILE 22 HG12 -2.11 0.04 -0.22 -0.04 1.49 -0.84 1nwpB1 ILE 22 HG13 -0.51 -0.06 -0.53 -0.04 1.21 0.07 1nwpB1 ILE 22 HG23 -0.42 0.01 -0.25 -0.04 0.93 0.23 1nwpB1 ILE 22 HD13 -0.17 -0.00 -0.22 -0.04 0.88 0.46 1nwpB1 ASP 23 H -0.03 0.25 0.07 -0.55 8.40 8.14 1nwpB1 ASP 23 HA -0.02 -0.00 0.65 -0.75 4.63 4.50 1nwpB1 ASP 23 HB2 0.03 0.09 0.16 -0.04 2.71 2.95 1nwpB1 ASP 23 HB3 0.04 -0.00 0.09 -0.04 2.70 2.78 1nwpB1 LYS 24 H -0.02 0.74 0.23 -0.55 8.42 8.81 1nwpB1 LYS 24 HA -0.03 0.11 0.33 -0.75 4.32 3.98 1nwpB1 LYS 24 HB2 -0.01 0.10 0.12 -0.04 1.87 2.05 1nwpB1 LYS 24 HB3 -0.01 -0.04 -0.00 -0.04 1.79 1.70 1nwpB1 LYS 24 HG2 -0.00 -0.02 -0.01 -0.04 1.46 1.39 1nwpB1 LYS 24 HG3 -0.01 0.06 0.07 -0.04 1.46 1.54 1nwpB1 LYS 24 HD2 0.01 -0.01 0.02 -0.04 1.69 1.67 1nwpB1 LYS 24 HD3 0.00 -0.02 0.01 -0.04 1.68 1.63 1nwpB1 LYS 24 HE2 0.00 0.04 -0.02 -0.04 2.99 2.97 1nwpB1 LYS 24 HE3 0.01 -0.02 -0.01 -0.04 2.99 2.93 1nwpB1 SER 25 H -0.00 -0.02 -0.32 -0.55 8.46 7.57 1nwpB1 SER 25 HA -0.00 0.09 0.40 -0.75 4.49 4.23 1nwpB1 SER 25 HB2 0.00 -0.03 -0.09 -0.04 3.95 3.80 1nwpB1 SER 25 HB3 0.00 0.03 0.03 -0.04 3.93 3.95 1nwpB1 CYS 26 H 0.00 0.37 -0.48 -0.55 8.50 7.85 1nwpB1 CYS 26 HA 0.00 -0.02 0.49 -0.75 4.58 4.30 1nwpB1 CYS 26 HB2 0.04 0.13 -0.02 -0.04 2.97 3.08 1nwpB1 CYS 26 HB3 0.04 0.19 -0.06 -0.04 2.97 3.10 1nwpB1 LYS 27 H -0.02 0.10 0.20 -0.55 8.42 8.15 1nwpB1 LYS 27 HA -0.02 0.11 0.66 -0.75 4.32 4.32 1nwpB1 LYS 27 HB2 -0.02 0.02 0.21 -0.04 1.87 2.03 1nwpB1 LYS 27 HB3 -0.03 -0.02 0.02 -0.04 1.79 1.72 1nwpB1 LYS 27 HG2 -0.01 0.05 0.07 -0.04 1.46 1.53 1nwpB1 LYS 27 HG3 -0.01 0.00 0.04 -0.04 1.46 1.45 1nwpB1 LYS 27 HD2 -0.02 -0.01 -0.04 -0.04 1.69 1.58 1nwpB1 LYS 27 HD3 -0.02 -0.04 0.02 -0.04 1.68 1.60 1nwpB1 LYS 27 HE2 -0.01 0.02 0.02 -0.04 2.99 2.98 1nwpB1 LYS 27 HE3 -0.01 0.01 0.01 -0.04 2.99 2.96 1nwpB1 THR 28 H -0.05 0.13 0.12 -0.55 8.28 7.93 1nwpB1 THR 28 HA -0.14 0.17 0.98 -0.75 4.39 4.65 1nwpB1 THR 28 HB -0.13 0.04 -0.01 -0.04 4.32 4.18 1nwpB1 THR 28 HG23 -0.05 -0.02 -0.21 -0.04 1.22 0.90 1nwpB1 PHE 29 H -0.45 0.56 0.29 -0.55 8.34 8.18 1nwpB1 PHE 29 HA -0.23 0.36 0.92 -0.75 4.62 4.91 1nwpB1 PHE 29 HB2 -0.38 0.00 -0.18 -0.04 3.15 2.55 1nwpB1 PHE 29 HB3 -0.96 -0.05 -0.06 -0.04 3.06 1.95 1nwpB1 PHE 29 HD2 -0.07 -0.02 -0.18 -0.04 7.28 6.98 1nwpB1 PHE 29 HE2 -0.04 0.02 -0.09 -0.04 7.38 7.23 1nwpB1 PHE 29 HZ -0.05 0.04 -0.20 -0.04 7.32 7.07 1nwpB1 THR 30 H -0.89 0.61 0.35 -0.55 8.28 7.80 1nwpB1 THR 30 HA -0.15 0.36 1.19 -0.75 4.39 5.04 1nwpB1 THR 30 HB -0.29 -0.04 0.18 -0.04 4.32 4.12 1nwpB1 THR 30 HG23 -0.11 -0.01 -0.24 -0.04 1.22 0.82 1nwpB1 VAL 31 H 0.04 0.56 0.27 -0.55 8.24 8.57 1nwpB1 VAL 31 HA -0.05 0.21 1.01 -0.75 4.13 4.55 1nwpB1 VAL 31 HB 0.07 -0.05 0.06 -0.04 2.12 2.16 1nwpB1 VAL 31 HG13 -0.06 -0.01 -0.23 -0.04 0.97 0.63 1nwpB1 VAL 31 HG23 0.30 0.00 -0.20 -0.04 0.95 1.01 1nwpB1 GLU 32 H -0.06 0.76 0.40 -0.55 8.60 9.16 1nwpB1 GLU 32 HA -0.01 0.23 1.12 -0.75 4.29 4.88 1nwpB1 GLU 32 HB2 -0.05 -0.03 0.03 -0.04 2.09 2.00 1nwpB1 GLU 32 HB3 -0.03 -0.08 0.17 -0.04 1.99 2.00 1nwpB1 GLU 32 HG2 0.00 0.10 -0.09 -0.04 2.34 2.31 1nwpB1 GLU 32 HG3 -0.02 -0.02 -0.07 -0.04 2.34 2.19 1nwpB1 LEU 33 H 0.02 0.80 0.37 -0.55 8.37 9.01 1nwpB1 LEU 33 HA 0.04 0.27 1.00 -0.75 4.35 4.90 1nwpB1 LEU 33 HB2 0.05 -0.07 -0.11 -0.04 1.64 1.47 1nwpB1 LEU 33 HB3 0.08 -0.04 0.09 -0.04 1.64 1.72 1nwpB1 LEU 33 HG 0.15 0.08 -0.34 -0.04 1.64 1.49 1nwpB1 LEU 33 HD13 0.21 0.02 -0.19 -0.04 0.93 0.93 1nwpB1 LEU 33 HD23 0.21 -0.02 -0.37 -0.04 0.89 0.67 1nwpB1 THR 34 H 0.07 0.60 0.39 -0.55 8.28 8.79 1nwpB1 THR 34 HA 0.09 0.28 0.94 -0.75 4.39 4.95 1nwpB1 THR 34 HB 0.06 0.02 0.08 -0.04 4.32 4.45 1nwpB1 THR 34 HG23 0.03 -0.00 -0.15 -0.04 1.22 1.05 1nwpB1 HIS 35 H 0.16 0.42 0.12 -0.55 8.41 8.57 1nwpB1 HIS 35 HA 0.09 0.23 0.86 -0.75 4.63 5.06 1nwpB1 HIS 35 HB2 0.09 -0.01 -0.27 -0.04 3.26 3.03 1nwpB1 HIS 35 HB3 0.05 0.00 -0.07 -0.04 3.20 3.14 1nwpB1 HIS 35 HD2 0.03 0.10 -0.11 -0.04 6.97 6.95 1nwpB1 HIS 35 HE1 0.00 -0.23 -0.16 -0.04 7.75 7.32 1nwpB1 SER 36 H 0.06 0.36 0.19 -0.55 8.46 8.52 1nwpB1 SER 36 HA 0.10 0.13 0.77 -0.75 4.49 4.74 1nwpB1 SER 36 HB2 0.05 -0.06 0.15 -0.04 3.95 4.05 1nwpB1 SER 36 HB3 0.05 0.01 0.10 -0.04 3.93 4.04 1nwpB1 GLY 37 H 0.07 0.12 0.18 -0.55 8.43 8.25 1nwpB1 GLY 37 HA2 0.05 0.04 0.35 -0.51 4.01 3.94 1nwpB1 GLY 37 HA3 0.11 0.03 0.70 -0.51 4.01 4.33 1nwpB1 SER 38 H 0.04 0.04 0.21 -0.55 8.46 8.21 1nwpB1 SER 38 HA -0.01 0.27 0.89 -0.75 4.49 4.89 1nwpB1 SER 38 HB2 -0.00 0.03 0.08 -0.04 3.95 4.02 1nwpB1 SER 38 HB3 0.00 0.05 -0.07 -0.04 3.93 3.87 1nwpB1 LEU 39 H 0.01 0.01 0.13 -0.55 8.37 7.98 1nwpB1 LEU 39 HA -0.03 0.17 0.53 -0.75 4.35 4.26 1nwpB1 LEU 39 HB2 0.03 -0.05 0.19 -0.04 1.64 1.76 1nwpB1 LEU 39 HB3 -0.04 0.06 0.03 -0.04 1.64 1.64 1nwpB1 LEU 39 HG -0.01 0.03 0.02 -0.04 1.64 1.64 1nwpB1 LEU 39 HD13 -0.00 -0.01 -0.04 -0.04 0.93 0.83 1nwpB1 LEU 39 HD23 0.01 -0.00 0.06 -0.04 0.89 0.91 1nwpB1 PRO 40 HA -0.11 0.12 0.65 -0.51 4.44 4.59 1nwpB1 PRO 40 HB2 -0.02 -0.10 0.02 -0.04 2.28 2.14 1nwpB1 PRO 40 HB3 -0.03 0.15 0.11 -0.04 2.02 2.20 1nwpB1 PRO 40 HG2 -0.01 -0.09 -0.00 -0.04 2.03 1.89 1nwpB1 PRO 40 HG3 -0.01 0.12 0.07 -0.04 2.03 2.16 1nwpB1 PRO 40 HD2 -0.02 0.07 0.25 -0.04 3.68 3.93 1nwpB1 PRO 40 HD3 -0.03 0.30 0.26 -0.04 3.65 4.14 1nwpB1 LYS 41 H -0.03 0.20 0.10 -0.55 8.42 8.13 1nwpB1 LYS 41 HA -0.06 0.17 -0.23 -0.75 4.32 3.45 1nwpB1 LYS 41 HB2 0.08 0.06 -0.26 -0.04 1.87 1.72 1nwpB1 LYS 41 HB3 -0.00 -0.04 -0.19 -0.04 1.79 1.51 1nwpB1 LYS 41 HG2 0.02 -0.08 0.04 -0.04 1.46 1.40 1nwpB1 LYS 41 HG3 0.07 0.03 -0.20 -0.04 1.46 1.32 1nwpB1 LYS 41 HD2 0.04 0.13 -0.08 -0.04 1.69 1.74 1nwpB1 LYS 41 HD3 0.02 -0.00 -0.01 -0.04 1.68 1.64 1nwpB1 LYS 41 HE2 0.02 -0.04 -0.06 -0.04 2.99 2.88 1nwpB1 LYS 41 HE3 0.05 -0.02 -0.10 -0.04 2.99 2.88 1nwpB1 ASN 42 H 0.05 0.05 -0.22 -0.55 8.53 7.87 1nwpB1 ASN 42 HA 0.29 0.17 0.59 -0.75 4.76 5.05 1nwpB1 ASN 42 HB2 0.10 0.05 0.12 -0.04 2.88 3.10 1nwpB1 ASN 42 HB3 0.08 -0.03 0.03 -0.04 2.79 2.83 1nwpB1 ASN 42 HD21 0.03 0.01 -0.07 -0.04 7.03 6.96 1nwpB1 ASN 42 HD22 0.05 0.03 -0.04 -0.04 7.74 7.74 1nwpB1 VAL 43 H 0.03 0.26 -0.33 -0.55 8.24 7.65 1nwpB1 VAL 43 HA 0.09 0.18 0.80 -0.75 4.13 4.45 1nwpB1 VAL 43 HB -0.02 0.04 0.12 -0.04 2.12 2.22 1nwpB1 VAL 43 HG13 0.01 0.01 -0.07 -0.04 0.97 0.87 1nwpB1 VAL 43 HG23 0.02 -0.03 -0.06 -0.04 0.95 0.85 1nwpB1 MET 44 H -0.13 0.44 -0.09 -0.55 8.47 8.15 1nwpB1 MET 44 HA -0.39 0.21 0.70 -0.75 4.52 4.28 1nwpB1 MET 44 HB2 -0.07 0.01 -0.22 -0.04 2.15 1.83 1nwpB1 MET 44 HB3 -0.06 -0.09 0.03 -0.04 2.03 1.87 1nwpB1 MET 44 HG2 -0.00 -0.11 0.12 -0.04 2.63 2.60 1nwpB1 MET 44 HG3 -0.17 0.03 0.06 -0.04 2.56 2.44 1nwpB1 MET 44 HE3 -0.05 0.04 -0.00 -0.04 2.10 2.04 1nwpB1 GLY 45 H -0.80 0.23 -0.13 -0.55 8.43 7.17 1nwpB1 GLY 45 HA2 -0.13 0.22 0.56 -0.51 4.01 4.15 1nwpB1 GLY 45 HA3 -0.04 0.06 0.28 -0.51 4.01 3.79 1nwpB1 HIS 46 H 0.14 0.55 0.28 -0.55 8.41 8.84 1nwpB1 HIS 46 HA 0.11 0.07 0.75 -0.75 4.63 4.80 1nwpB1 HIS 46 HB2 0.07 -0.02 -0.01 -0.04 3.26 3.27 1nwpB1 HIS 46 HB3 0.03 0.07 -0.01 -0.04 3.20 3.24 1nwpB1 HIS 46 HD2 -0.68 -0.06 -0.19 -0.04 6.97 6.01 1nwpB1 HIS 46 HE1 -0.47 -0.06 -0.08 -0.04 7.75 7.10 1nwpB1 ASN 47 H 0.26 0.03 0.12 -0.55 8.53 8.39 1nwpB1 ASN 47 HA 0.20 0.29 0.35 -0.75 4.76 4.84 1nwpB1 ASN 47 HB2 0.16 0.11 -0.13 -0.04 2.88 2.97 1nwpB1 ASN 47 HB3 0.18 -0.03 -0.43 -0.04 2.79 2.47 1nwpB1 ASN 47 HD21 0.07 0.01 -0.12 -0.04 7.03 6.96 1nwpB1 ASN 47 HD22 0.10 0.18 -0.10 -0.04 7.74 7.88 1nwpB1 LEU 48 H 0.12 0.16 0.05 -0.55 8.37 8.16 1nwpB1 LEU 48 HA 0.18 0.29 0.48 -0.75 4.35 4.54 1nwpB1 LEU 48 HB2 0.06 0.03 -0.11 -0.04 1.64 1.58 1nwpB1 LEU 48 HB3 0.01 -0.07 0.01 -0.04 1.64 1.54 1nwpB1 LEU 48 HG -0.07 0.04 -0.11 -0.04 1.64 1.46 1nwpB1 LEU 48 HD13 -0.55 -0.00 -0.18 -0.04 0.93 0.16 1nwpB1 LEU 48 HD23 -0.11 -0.01 -0.39 -0.04 0.89 0.34 1nwpB1 VAL 49 H -0.18 0.61 0.24 -0.55 8.24 8.36 1nwpB1 VAL 49 HA -0.06 0.24 1.08 -0.75 4.13 4.63 1nwpB1 VAL 49 HB -1.38 -0.05 -0.02 -0.04 2.12 0.63 1nwpB1 VAL 49 HG13 -0.08 0.02 -0.12 -0.04 0.97 0.75 1nwpB1 VAL 49 HG23 -0.22 0.01 -0.20 -0.04 0.95 0.51 1nwpB1 ILE 50 H -0.06 0.70 0.32 -0.55 8.25 8.65 1nwpB1 ILE 50 HA 0.11 0.36 1.13 -0.75 4.18 5.04 1nwpB1 ILE 50 HB -0.28 -0.08 0.11 -0.04 1.89 1.60 1nwpB1 ILE 50 HG12 0.02 0.06 -0.16 -0.04 1.49 1.37 1nwpB1 ILE 50 HG13 -0.07 -0.08 -0.39 -0.04 1.21 0.63 1nwpB1 ILE 50 HG23 -0.11 0.01 -0.14 -0.04 0.93 0.65 1nwpB1 ILE 50 HD13 -0.17 -0.01 -0.21 -0.04 0.88 0.45 1nwpB1 SER 51 H 0.22 0.60 0.31 -0.55 8.46 9.05 1nwpB1 SER 51 HA 0.15 0.14 0.62 -0.75 4.49 4.65 1nwpB1 SER 51 HB2 0.15 -0.00 0.09 -0.04 3.95 4.15 1nwpB1 SER 51 HB3 0.24 0.03 -0.23 -0.04 3.93 3.93 1nwpB1 LYS 52 H 0.14 0.22 0.18 -0.55 8.42 8.41 1nwpB1 LYS 52 HA -0.14 0.24 0.79 -0.75 4.32 4.45 1nwpB1 LYS 52 HB2 0.01 0.00 0.18 -0.04 1.87 2.02 1nwpB1 LYS 52 HB3 -0.08 -0.13 0.09 -0.04 1.79 1.63 1nwpB1 LYS 52 HG2 -0.33 0.08 0.11 -0.04 1.46 1.28 1nwpB1 LYS 52 HG3 0.08 0.06 0.10 -0.04 1.46 1.66 1nwpB1 LYS 52 HD2 -0.07 -0.07 0.07 -0.04 1.69 1.57 1nwpB1 LYS 52 HD3 -0.09 0.03 0.06 -0.04 1.68 1.64 1nwpB1 LYS 52 HE2 0.04 0.07 0.04 -0.04 2.99 3.10 1nwpB1 LYS 52 HE3 0.01 -0.04 0.03 -0.04 2.99 2.96 1nwpB1 GLU 53 H -0.12 0.70 0.27 -0.55 8.60 8.90 1nwpB1 GLU 53 HA -0.02 0.08 0.33 -0.75 4.29 3.93 1nwpB1 GLU 53 HB2 -0.07 0.02 -0.15 -0.04 2.09 1.86 1nwpB1 GLU 53 HB3 -0.07 -0.01 0.06 -0.04 1.99 1.93 1nwpB1 GLU 53 HG2 -0.05 0.00 -0.04 -0.04 2.34 2.22 1nwpB1 GLU 53 HG3 -0.03 0.02 -0.00 -0.04 2.34 2.29 1nwpB1 ALA 54 H -0.07 0.11 -0.20 -0.55 8.40 7.68 1nwpB1 ALA 54 HA -0.06 0.10 0.18 -0.75 4.34 3.81 1nwpB1 ALA 54 HB3 -0.05 0.02 0.06 -0.04 1.41 1.40 1nwpB1 ASP 55 H -0.04 0.46 -0.58 -0.55 8.40 7.70 1nwpB1 ASP 55 HA -0.04 0.15 0.71 -0.75 4.63 4.70 1nwpB1 ASP 55 HB2 0.03 0.08 0.07 -0.04 2.71 2.84 1nwpB1 ASP 55 HB3 0.03 -0.03 0.02 -0.04 2.70 2.68 1nwpB1 MET 56 H -0.14 0.41 -0.19 -0.55 8.47 8.01 1nwpB1 MET 56 HA -0.57 0.04 0.19 -0.75 4.52 3.42 1nwpB1 MET 56 HB2 -0.33 0.02 0.11 -0.04 2.15 1.91 1nwpB1 MET 56 HB3 -1.02 -0.00 -0.05 -0.04 2.03 0.92 1nwpB1 MET 56 HG2 -0.02 -0.03 -0.18 -0.04 2.63 2.35 1nwpB1 MET 56 HG3 -0.09 0.16 0.06 -0.04 2.56 2.65 1nwpB1 MET 56 HE3 -0.10 0.01 0.02 -0.04 2.10 1.99 1nwpB1 GLN 57 H -0.21 0.17 -0.13 -0.55 8.47 7.76 1nwpB1 GLN 57 HA -0.19 0.03 0.27 -0.75 4.36 3.73 1nwpB1 GLN 57 HB2 -0.12 0.02 0.05 -0.04 2.15 2.06 1nwpB1 GLN 57 HB3 -0.09 0.08 0.05 -0.04 2.02 2.01 1nwpB1 GLN 57 HG2 -0.05 0.03 -0.04 -0.04 2.40 2.29 1nwpB1 GLN 57 HG3 -0.05 -0.02 -0.19 -0.04 2.39 2.09 1nwpB1 GLN 57 HE21 -0.04 -0.03 -0.06 -0.04 6.97 6.80 1nwpB1 GLN 57 HE22 -0.07 0.04 -0.05 -0.04 7.69 7.58 1nwpB1 PRO 58 HA -0.03 0.03 0.48 -0.51 4.44 4.42 1nwpB1 PRO 58 HB2 -0.02 0.07 0.04 -0.04 2.28 2.33 1nwpB1 PRO 58 HB3 -0.02 0.01 0.06 -0.04 2.02 2.04 1nwpB1 PRO 58 HG2 -0.03 0.12 0.09 -0.04 2.03 2.17 1nwpB1 PRO 58 HG3 -0.03 0.01 0.04 -0.04 2.03 2.01 1nwpB1 PRO 58 HD2 -0.09 0.01 -0.37 -0.04 3.68 3.19 1nwpB1 PRO 58 HD3 -0.08 0.06 0.02 -0.04 3.65 3.62 1nwpB1 ILE 59 H -0.03 0.63 -0.23 -0.55 8.25 8.07 1nwpB1 ILE 59 HA 0.06 -0.03 0.42 -0.75 4.18 3.87 1nwpB1 ILE 59 HB 0.16 0.20 0.08 -0.04 1.89 2.29 1nwpB1 ILE 59 HG12 0.09 -0.12 -0.08 -0.04 1.49 1.33 1nwpB1 ILE 59 HG13 0.06 0.07 0.00 -0.04 1.21 1.30 1nwpB1 ILE 59 HG23 0.26 -0.02 -0.20 -0.04 0.93 0.93 1nwpB1 ILE 59 HD13 0.18 -0.01 -0.29 -0.04 0.88 0.71 1nwpB1 ALA 60 H -0.04 0.58 -0.07 -0.55 8.40 8.33 1nwpB1 ALA 60 HA 0.18 0.09 0.38 -0.75 4.34 4.24 1nwpB1 ALA 60 HB3 0.03 0.00 0.08 -0.04 1.41 1.48 1nwpB1 THR 61 H -0.01 0.66 -0.09 -0.55 8.28 8.29 1nwpB1 THR 61 HA -0.00 -0.01 0.37 -0.75 4.39 3.99 1nwpB1 THR 61 HB -0.01 0.10 0.15 -0.04 4.32 4.52 1nwpB1 THR 61 HG23 -0.01 -0.02 -0.05 -0.04 1.22 1.11 1nwpB1 ASP 62 H 0.02 0.52 -0.19 -0.55 8.40 8.20 1nwpB1 ASP 62 HA 0.01 0.01 0.35 -0.75 4.63 4.25 1nwpB1 ASP 62 HB2 0.03 0.16 0.20 -0.04 2.71 3.06 1nwpB1 ASP 62 HB3 0.02 -0.11 0.04 -0.04 2.70 2.61 1nwpB1 GLY 63 H 0.05 0.43 -0.44 -0.55 8.43 7.93 1nwpB1 GLY 63 HA2 0.05 -0.13 0.20 -0.51 4.01 3.62 1nwpB1 GLY 63 HA3 0.09 0.38 0.17 -0.51 4.01 4.14 1nwpB1 LEU 64 H 0.03 0.43 -0.18 -0.55 8.37 8.11 1nwpB1 LEU 64 HA 0.01 0.02 0.34 -0.75 4.35 3.97 1nwpB1 LEU 64 HB2 0.01 0.11 0.14 -0.04 1.64 1.85 1nwpB1 LEU 64 HB3 -0.01 -0.06 0.01 -0.04 1.64 1.54 1nwpB1 LEU 64 HG -0.02 0.18 0.11 -0.04 1.64 1.86 1nwpB1 LEU 64 HD13 -0.01 0.01 0.07 -0.04 0.93 0.96 1nwpB1 LEU 64 HD23 -0.09 -0.04 0.05 -0.04 0.89 0.78 1nwpB1 SER 65 H 0.03 0.24 -0.34 -0.55 8.46 7.85 1nwpB1 SER 65 HA 0.02 0.09 0.42 -0.75 4.49 4.27 1nwpB1 SER 65 HB2 0.00 -0.01 0.06 -0.04 3.95 3.96 1nwpB1 SER 65 HB3 0.01 -0.02 0.02 -0.04 3.93 3.90 1nwpB1 ALA 66 H 0.04 0.38 -0.50 -0.55 8.40 7.78 1nwpB1 ALA 66 HA -0.03 0.04 0.46 -0.75 4.34 4.06 1nwpB1 ALA 66 HB3 -0.02 0.03 -0.12 -0.04 1.41 1.25 1nwpB1 GLY 67 H -0.04 0.30 -0.24 -0.55 8.43 7.90 1nwpB1 GLY 67 HA2 -0.31 0.10 0.32 -0.51 4.01 3.61 1nwpB1 GLY 67 HA3 -0.21 0.13 0.52 -0.51 4.01 3.93 1nwpB1 ILE 68 H -0.47 0.22 0.15 -0.55 8.25 7.60 1nwpB1 ILE 68 HA -0.82 0.05 0.19 -0.75 4.18 2.85 1nwpB1 ILE 68 HB -0.23 0.06 0.11 -0.04 1.89 1.79 1nwpB1 ILE 68 HG12 0.00 0.01 -0.02 -0.04 1.49 1.44 1nwpB1 ILE 68 HG13 0.05 -0.02 0.01 -0.04 1.21 1.20 1nwpB1 ILE 68 HG23 -0.08 0.01 -0.03 -0.04 0.93 0.79 1nwpB1 ILE 68 HD13 0.24 0.01 -0.16 -0.04 0.88 0.93 1nwpB1 ASP 69 H -0.21 0.09 -0.29 -0.55 8.40 7.45 1nwpB1 ASP 69 HA -0.07 0.07 0.27 -0.75 4.63 4.15 1nwpB1 ASP 69 HB2 -0.08 -0.05 0.07 -0.04 2.71 2.62 1nwpB1 ASP 69 HB3 -0.09 0.11 -0.03 -0.04 2.70 2.66 1nwpB1 LYS 70 H -0.18 0.35 -0.45 -0.55 8.42 7.59 1nwpB1 LYS 70 HA -0.04 0.18 0.79 -0.75 4.32 4.50 1nwpB1 LYS 70 HB2 -0.09 0.08 -0.03 -0.04 1.87 1.79 1nwpB1 LYS 70 HB3 -0.05 0.08 0.18 -0.04 1.79 1.97 1nwpB1 LYS 70 HG2 -0.03 -0.00 -0.00 -0.04 1.46 1.38 1nwpB1 LYS 70 HG3 -0.06 -0.08 -0.22 -0.04 1.46 1.07 1nwpB1 LYS 70 HD2 -0.04 0.15 0.09 -0.04 1.69 1.85 1nwpB1 LYS 70 HD3 -0.03 -0.07 0.09 -0.04 1.68 1.63 1nwpB1 LYS 70 HE2 -0.02 -0.03 0.02 -0.04 2.99 2.92 1nwpB1 LYS 70 HE3 -0.03 -0.01 0.00 -0.04 2.99 2.92 1nwpB1 GLN 71 H -0.11 0.42 -0.33 -0.55 8.47 7.91 1nwpB1 GLN 71 HA 0.01 -0.02 0.28 -0.75 4.36 3.88 1nwpB1 GLN 71 HB2 -0.04 0.18 0.02 -0.04 2.15 2.27 1nwpB1 GLN 71 HB3 0.11 -0.05 0.12 -0.04 2.02 2.15 1nwpB1 GLN 71 HG2 0.07 0.03 -0.50 -0.04 2.40 1.96 1nwpB1 GLN 71 HG3 0.21 0.02 -0.12 -0.04 2.39 2.45 1nwpB1 GLN 71 HE21 0.02 0.00 0.00 -0.04 6.97 6.95 1nwpB1 GLN 71 HE22 0.04 0.05 -0.08 -0.04 7.69 7.65 1nwpB1 TYR 72 H -0.30 0.35 -0.36 -0.55 8.29 7.43 1nwpB1 TYR 72 HA -0.06 0.06 0.05 -0.75 4.56 3.86 1nwpB1 TYR 72 HB2 -0.02 -0.05 -0.48 -0.04 3.06 2.47 1nwpB1 TYR 72 HB3 -0.05 0.15 -0.04 -0.04 2.98 3.00 1nwpB1 TYR 72 HD2 -0.09 0.10 -0.17 -0.04 7.15 6.95 1nwpB1 TYR 72 HE2 -0.32 0.08 0.01 -0.04 6.85 6.58 1nwpB1 LEU 73 H -0.04 0.35 -0.35 -0.55 8.37 7.78 1nwpB1 LEU 73 HA 0.01 0.07 0.72 -0.75 4.35 4.40 1nwpB1 LEU 73 HB2 -0.20 0.13 -0.19 -0.04 1.64 1.34 1nwpB1 LEU 73 HB3 -0.16 -0.00 -0.19 -0.04 1.64 1.25 1nwpB1 LEU 73 HG -0.16 -0.06 -0.09 -0.04 1.64 1.29 1nwpB1 LEU 73 HD13 0.01 0.02 -0.11 -0.04 0.93 0.81 1nwpB1 LEU 73 HD23 -0.60 0.02 -0.14 -0.04 0.89 0.13 1nwpB1 LYS 74 H 0.01 0.12 -0.03 -0.55 8.42 7.97 1nwpB1 LYS 74 HA -0.01 0.06 0.53 -0.75 4.32 4.15 1nwpB1 LYS 74 HB2 0.01 0.12 -0.01 -0.04 1.87 1.95 1nwpB1 LYS 74 HB3 0.01 -0.09 0.03 -0.04 1.79 1.70 1nwpB1 LYS 74 HG2 0.01 0.12 -0.19 -0.04 1.46 1.35 1nwpB1 LYS 74 HG3 0.00 -0.02 0.06 -0.04 1.46 1.46 1nwpB1 LYS 74 HD2 0.01 0.00 -0.00 -0.04 1.69 1.65 1nwpB1 LYS 74 HD3 0.01 -0.00 0.00 -0.04 1.68 1.65 1nwpB1 LYS 74 HE2 0.01 -0.08 -0.07 -0.04 2.99 2.81 1nwpB1 LYS 74 HE3 0.01 0.07 -0.08 -0.04 2.99 2.95 1nwpB1 ASP 75 H -0.01 0.11 0.17 -0.55 8.40 8.13 1nwpB1 ASP 75 HA -0.00 0.07 0.39 -0.75 4.63 4.33 1nwpB1 ASP 75 HB2 -0.01 0.02 0.19 -0.04 2.71 2.87 1nwpB1 ASP 75 HB3 0.00 -0.01 0.07 -0.04 2.70 2.72 1nwpB1 GLY 76 H 0.02 0.16 0.16 -0.55 8.43 8.22 1nwpB1 GLY 76 HA2 0.03 0.03 0.27 -0.51 4.01 3.83 1nwpB1 GLY 76 HA3 0.02 0.07 0.37 -0.51 4.01 3.95 1nwpB1 ASP 77 H 0.01 0.34 -0.25 -0.55 8.40 7.96 1nwpB1 ASP 77 HA 0.02 -0.01 0.30 -0.75 4.63 4.19 1nwpB1 ASP 77 HB2 0.01 0.24 0.04 -0.04 2.71 2.96 1nwpB1 ASP 77 HB3 0.02 -0.02 0.09 -0.04 2.70 2.74 1nwpB1 ALA 78 H 0.02 0.12 0.23 -0.55 8.40 8.23 1nwpB1 ALA 78 HA 0.03 0.17 0.23 -0.75 4.34 4.01 1nwpB1 ALA 78 HB3 0.03 0.00 0.10 -0.04 1.41 1.50 1nwpB1 ARG 79 H 0.04 0.01 -0.30 -0.55 8.46 7.65 1nwpB1 ARG 79 HA 0.05 0.11 0.49 -0.75 4.34 4.24 1nwpB1 ARG 79 HB2 0.06 0.01 -0.06 -0.04 1.90 1.87 1nwpB1 ARG 79 HB3 0.06 -0.06 0.05 -0.04 1.80 1.81 1nwpB1 ARG 79 HG2 0.03 0.01 -0.01 -0.04 1.67 1.66 1nwpB1 ARG 79 HG3 0.03 -0.06 -0.02 -0.04 1.67 1.57 1nwpB1 ARG 79 HD2 0.02 -0.00 -0.01 -0.04 3.22 3.18 1nwpB1 ARG 79 HD3 0.02 0.01 -0.03 -0.04 3.22 3.18 1nwpB1 VAL 80 H 0.05 0.31 -0.39 -0.55 8.24 7.66 1nwpB1 VAL 80 HA 0.08 0.09 0.63 -0.75 4.13 4.18 1nwpB1 VAL 80 HB 0.05 0.15 0.05 -0.04 2.12 2.34 1nwpB1 VAL 80 HG13 0.07 -0.00 -0.27 -0.04 0.97 0.73 1nwpB1 VAL 80 HG23 0.05 -0.04 -0.10 -0.04 0.95 0.82 1nwpB1 ILE 81 H 0.01 0.57 0.34 -0.55 8.25 8.62 1nwpB1 ILE 81 HA -0.02 0.15 0.69 -0.75 4.18 4.25 1nwpB1 ILE 81 HB -0.14 0.02 -0.03 -0.04 1.89 1.70 1nwpB1 ILE 81 HG12 -0.02 0.03 -0.06 -0.04 1.49 1.40 1nwpB1 ILE 81 HG13 0.04 0.07 -0.16 -0.04 1.21 1.11 1nwpB1 ILE 81 HG23 -0.32 -0.02 -0.21 -0.04 0.93 0.34 1nwpB1 ILE 81 HD13 0.02 -0.04 -0.15 -0.04 0.88 0.66 1nwpB1 ALA 82 H -0.12 0.32 0.22 -0.55 8.40 8.28 1nwpB1 ALA 82 HA -0.06 0.16 0.58 -0.75 4.34 4.27 1nwpB1 ALA 82 HB3 -0.41 0.00 -0.17 -0.04 1.41 0.79 1nwpB1 HIS 83 H -0.15 0.31 0.16 -0.55 8.41 8.18 1nwpB1 HIS 83 HA -0.05 0.24 0.60 -0.75 4.63 4.66 1nwpB1 HIS 83 HB2 -0.04 0.05 0.12 -0.04 3.26 3.35 1nwpB1 HIS 83 HB3 -0.05 -0.02 -0.15 -0.04 3.20 2.94 1nwpB1 HIS 83 HD2 -0.00 -0.03 -0.17 -0.04 6.97 6.72 1nwpB1 HIS 83 HE1 0.01 -0.05 -0.20 -0.04 7.75 7.47 1nwpB1 THR 84 H 0.08 0.38 0.23 -0.55 8.28 8.41 1nwpB1 THR 84 HA -0.05 0.16 0.77 -0.75 4.39 4.51 1nwpB1 THR 84 HB 0.05 -0.05 0.06 -0.04 4.32 4.34 1nwpB1 THR 84 HG23 0.02 0.02 -0.13 -0.04 1.22 1.09 1nwpB1 LYS 85 H 0.05 0.06 0.08 -0.55 8.42 8.05 1nwpB1 LYS 85 HA 0.14 0.12 0.58 -0.75 4.32 4.41 1nwpB1 LYS 85 HB2 0.06 -0.05 -0.08 -0.04 1.87 1.77 1nwpB1 LYS 85 HB3 0.07 0.11 -0.04 -0.04 1.79 1.89 1nwpB1 LYS 85 HG2 0.06 0.04 0.02 -0.04 1.46 1.54 1nwpB1 LYS 85 HG3 0.03 -0.04 0.05 -0.04 1.46 1.46 1nwpB1 LYS 85 HD2 0.03 -0.01 0.02 -0.04 1.69 1.69 1nwpB1 LYS 85 HD3 0.03 0.03 0.01 -0.04 1.68 1.71 1nwpB1 LYS 85 HE2 0.02 0.02 0.01 -0.04 2.99 3.01 1nwpB1 LYS 85 HE3 0.01 -0.01 0.03 -0.04 2.99 2.99 1nwpB1 VAL 86 H 0.11 0.12 0.07 -0.55 8.24 7.99 1nwpB1 VAL 86 HA 0.18 0.20 0.41 -0.75 4.13 4.17 1nwpB1 VAL 86 HB 0.14 -0.01 0.08 -0.04 2.12 2.29 1nwpB1 VAL 86 HG13 0.28 -0.02 -0.30 -0.04 0.97 0.89 1nwpB1 VAL 86 HG23 0.25 -0.02 -0.20 -0.04 0.95 0.94 1nwpB1 ILE 87 H 0.17 0.74 0.26 -0.55 8.25 8.87 1nwpB1 ILE 87 HA 0.07 0.13 0.86 -0.75 4.18 4.48 1nwpB1 ILE 87 HB 0.08 -0.01 -0.10 -0.04 1.89 1.82 1nwpB1 ILE 87 HG12 0.19 0.22 0.01 -0.04 1.49 1.86 1nwpB1 ILE 87 HG13 0.26 -0.03 -0.28 -0.04 1.21 1.12 1nwpB1 ILE 87 HG23 0.08 0.03 -0.37 -0.04 0.93 0.63 1nwpB1 ILE 87 HD13 0.15 0.01 -0.44 -0.04 0.88 0.55 1nwpB1 GLY 88 H -0.02 0.12 0.08 -0.55 8.43 8.07 1nwpB1 GLY 88 HA2 -0.33 0.29 0.70 -0.51 4.01 4.16 1nwpB1 GLY 88 HA3 -0.17 -0.17 0.30 -0.51 4.01 3.45 1nwpB1 ALA 89 H -0.48 0.55 0.13 -0.55 8.40 8.05 1nwpB1 ALA 89 HA -0.30 0.12 0.14 -0.75 4.34 3.55 1nwpB1 ALA 89 HB3 -0.13 0.06 -0.32 -0.04 1.41 0.97 1nwpB1 GLY 90 H 0.03 0.60 0.30 -0.55 8.43 8.82 1nwpB1 GLY 90 HA2 0.02 -0.03 0.40 -0.51 4.01 3.89 1nwpB1 GLY 90 HA3 -0.01 0.06 0.54 -0.51 4.01 4.09 1nwpB1 GLU 91 H 0.00 0.44 -0.18 -0.55 8.60 8.31 1nwpB1 GLU 91 HA 0.02 0.15 0.79 -0.75 4.29 4.49 1nwpB1 GLU 91 HB2 0.03 -0.01 0.06 -0.04 2.09 2.13 1nwpB1 GLU 91 HB3 0.02 -0.01 0.14 -0.04 1.99 2.10 1nwpB1 GLU 91 HG2 -0.00 0.04 -0.13 -0.04 2.34 2.21 1nwpB1 GLU 91 HG3 -0.03 0.16 -0.27 -0.04 2.34 2.15 1nwpB1 LYS 92 H 0.03 0.25 0.24 -0.55 8.42 8.39 1nwpB1 LYS 92 HA 0.07 0.23 0.56 -0.75 4.32 4.42 1nwpB1 LYS 92 HB2 0.03 0.03 0.11 -0.04 1.87 2.00 1nwpB1 LYS 92 HB3 0.04 0.01 0.07 -0.04 1.79 1.87 1nwpB1 LYS 92 HG2 0.02 -0.03 -0.03 -0.04 1.46 1.38 1nwpB1 LYS 92 HG3 0.02 -0.02 -0.08 -0.04 1.46 1.34 1nwpB1 LYS 92 HD2 0.01 -0.01 -0.05 -0.04 1.69 1.59 1nwpB1 LYS 92 HD3 0.01 -0.02 -0.08 -0.04 1.68 1.55 1nwpB1 LYS 92 HE2 0.02 0.00 -0.07 -0.04 2.99 2.90 1nwpB1 LYS 92 HE3 0.02 0.05 -0.11 -0.04 2.99 2.91 1nwpB1 ASP 93 H 0.05 0.60 0.37 -0.55 8.40 8.87 1nwpB1 ASP 93 HA 0.02 0.13 0.57 -0.75 4.63 4.59 1nwpB1 ASP 93 HB2 0.05 0.05 -0.13 -0.04 2.71 2.64 1nwpB1 ASP 93 HB3 0.05 -0.02 0.05 -0.04 2.70 2.74 1nwpB1 SER 94 H -0.00 0.26 0.26 -0.55 8.46 8.43 1nwpB1 SER 94 HA -0.00 0.30 0.94 -0.75 4.49 4.97 1nwpB1 SER 94 HB2 -0.03 0.06 0.00 -0.04 3.95 3.94 1nwpB1 SER 94 HB3 -0.02 -0.04 -0.05 -0.04 3.93 3.78 1nwpB1 VAL 95 H 0.01 0.61 0.33 -0.55 8.24 8.63 1nwpB1 VAL 95 HA -0.00 0.15 0.71 -0.75 4.13 4.23 1nwpB1 VAL 95 HB -0.04 0.08 -0.14 -0.04 2.12 1.97 1nwpB1 VAL 95 HG13 0.08 -0.03 -0.17 -0.04 0.97 0.81 1nwpB1 VAL 95 HG23 -0.01 -0.01 0.03 -0.04 0.95 0.93 1nwpB1 THR 96 H 0.03 0.24 0.17 -0.55 8.28 8.17 1nwpB1 THR 96 HA -0.04 0.36 1.04 -0.75 4.39 5.00 1nwpB1 THR 96 HB -0.02 -0.02 0.11 -0.04 4.32 4.36 1nwpB1 THR 96 HG23 -0.09 0.00 -0.14 -0.04 1.22 0.95 1nwpB1 PHE 97 H -0.35 0.60 0.31 -0.55 8.34 8.35 1nwpB1 PHE 97 HA -0.00 0.17 0.66 -0.75 4.62 4.70 1nwpB1 PHE 97 HB2 0.00 0.04 0.07 -0.04 3.15 3.23 1nwpB1 PHE 97 HB3 -0.00 0.04 -0.11 -0.04 3.06 2.95 1nwpB1 PHE 97 HD2 0.00 0.06 -0.36 -0.04 7.28 6.94 1nwpB1 PHE 97 HE2 0.04 -0.01 -0.26 -0.04 7.38 7.11 1nwpB1 PHE 97 HZ -0.02 -0.02 -0.23 -0.04 7.32 7.02 1nwpB1 ASP 98 H 0.17 0.20 0.14 -0.55 8.40 8.36 1nwpB1 ASP 98 HA -0.03 0.19 0.72 -0.75 4.63 4.75 1nwpB1 ASP 98 HB2 0.08 0.02 0.19 -0.04 2.71 2.96 1nwpB1 ASP 98 HB3 0.03 -0.07 0.04 -0.04 2.70 2.66 1nwpB1 VAL 99 H -0.07 0.58 0.24 -0.55 8.24 8.44 1nwpB1 VAL 99 HA 0.01 -0.00 0.19 -0.75 4.13 3.58 1nwpB1 VAL 99 HB -0.04 0.27 0.02 -0.04 2.12 2.33 1nwpB1 VAL 99 HG13 -0.04 -0.00 -0.09 -0.04 0.97 0.80 1nwpB1 VAL 99 HG23 -0.10 -0.05 -0.34 -0.04 0.95 0.42 1nwpB1 SER 100 H 0.01 0.06 -0.35 -0.55 8.46 7.64 1nwpB1 SER 100 HA 0.01 0.10 0.17 -0.75 4.49 4.02 1nwpB1 SER 100 HB2 0.01 0.01 0.04 -0.04 3.95 3.97 1nwpB1 SER 100 HB3 0.01 -0.01 0.07 -0.04 3.93 3.96 1nwpB1 LYS 101 H 0.06 0.39 -0.42 -0.55 8.42 7.89 1nwpB1 LYS 101 HA 0.03 0.02 0.35 -0.75 4.32 3.96 1nwpB1 LYS 101 HB2 0.09 0.13 -0.00 -0.04 1.87 2.05 1nwpB1 LYS 101 HB3 0.01 -0.04 -0.00 -0.04 1.79 1.72 1nwpB1 LYS 101 HG2 0.04 -0.02 0.03 -0.04 1.46 1.48 1nwpB1 LYS 101 HG3 0.07 -0.08 0.06 -0.04 1.46 1.47 1nwpB1 LYS 101 HD2 0.13 -0.11 0.08 -0.04 1.69 1.75 1nwpB1 LYS 101 HD3 0.04 0.04 0.05 -0.04 1.68 1.76 1nwpB1 LYS 101 HE2 0.04 -0.00 0.04 -0.04 2.99 3.03 1nwpB1 LYS 101 HE3 0.06 -0.08 0.05 -0.04 2.99 2.98 1nwpB1 LEU 102 H -0.03 0.50 -0.38 -0.55 8.37 7.91 1nwpB1 LEU 102 HA -0.46 0.01 0.59 -0.75 4.35 3.74 1nwpB1 LEU 102 HB2 -0.10 0.21 0.10 -0.04 1.64 1.82 1nwpB1 LEU 102 HB3 -0.19 -0.03 -0.09 -0.04 1.64 1.29 1nwpB1 LEU 102 HG -0.78 -0.03 -0.13 -0.04 1.64 0.66 1nwpB1 LEU 102 HD13 -0.39 0.00 -0.24 -0.04 0.93 0.27 1nwpB1 LEU 102 HD23 -0.01 -0.01 -0.14 -0.04 0.89 0.69 1nwpB1 ALA 103 H 0.23 0.16 0.09 -0.55 8.40 8.33 1nwpB1 ALA 103 HA 0.09 0.07 0.51 -0.75 4.34 4.25 1nwpB1 ALA 103 HB3 0.14 0.00 0.07 -0.04 1.41 1.58 1nwpB1 ALA 104 H 0.06 0.14 0.20 -0.55 8.40 8.26 1nwpB1 ALA 104 HA 0.08 0.04 0.59 -0.75 4.34 4.30 1nwpB1 ALA 104 HB3 0.04 0.01 0.14 -0.04 1.41 1.56 1nwpB1 GLY 105 H 0.05 0.15 0.20 -0.55 8.43 8.28 1nwpB1 GLY 105 HA2 0.01 -0.02 0.33 -0.51 4.01 3.82 1nwpB1 GLY 105 HA3 0.02 0.12 0.42 -0.51 4.01 4.05 1nwpB1 GLU 106 H 0.06 0.42 -0.29 -0.55 8.60 8.24 1nwpB1 GLU 106 HA -0.11 0.12 0.89 -0.75 4.29 4.44 1nwpB1 GLU 106 HB2 0.01 0.05 -0.05 -0.04 2.09 2.07 1nwpB1 GLU 106 HB3 -0.36 0.01 -0.02 -0.04 1.99 1.58 1nwpB1 GLU 106 HG2 -0.12 -0.01 0.04 -0.04 2.34 2.22 1nwpB1 GLU 106 HG3 -0.26 -0.11 0.15 -0.04 2.34 2.07 1nwpB1 LYS 107 H -0.25 0.11 0.19 -0.55 8.42 7.92 1nwpB1 LYS 107 HA -0.11 0.20 0.85 -0.75 4.32 4.50 1nwpB1 LYS 107 HB2 -0.13 -0.11 0.22 -0.04 1.87 1.80 1nwpB1 LYS 107 HB3 -0.08 0.05 0.08 -0.04 1.79 1.80 1nwpB1 LYS 107 HG2 -0.08 0.01 -0.01 -0.04 1.46 1.35 1nwpB1 LYS 107 HG3 -0.06 0.01 0.04 -0.04 1.46 1.41 1nwpB1 LYS 107 HD2 -0.03 0.01 -0.01 -0.04 1.69 1.62 1nwpB1 LYS 107 HD3 -0.03 0.03 0.05 -0.04 1.68 1.69 1nwpB1 LYS 107 HE2 -0.01 -0.00 -0.08 -0.04 2.99 2.86 1nwpB1 LYS 107 HE3 -0.04 0.09 -0.62 -0.04 2.99 2.37 1nwpB1 TYR 108 H 0.04 0.33 0.34 -0.55 8.29 8.44 1nwpB1 TYR 108 HA 0.03 0.12 1.11 -0.75 4.56 5.07 1nwpB1 TYR 108 HB2 0.03 0.07 0.10 -0.04 3.06 3.21 1nwpB1 TYR 108 HB3 0.04 0.05 -0.02 -0.04 2.98 3.01 1nwpB1 TYR 108 HD2 0.02 0.08 -0.27 -0.04 7.15 6.94 1nwpB1 TYR 108 HE2 0.02 0.18 -0.11 -0.04 6.85 6.90 1nwpB1 GLY 109 H 0.21 0.68 0.34 -0.55 8.43 9.11 1nwpB1 GLY 109 HA2 0.15 0.03 0.97 -0.51 4.01 4.66 1nwpB1 GLY 109 HA3 0.09 0.06 0.42 -0.51 4.01 4.06 1nwpB1 PHE 110 H -0.00 0.46 0.16 -0.55 8.34 8.40 1nwpB1 PHE 110 HA 0.12 0.45 0.88 -0.75 4.62 5.31 1nwpB1 PHE 110 HB2 -0.10 -0.01 -0.05 -0.04 3.15 2.95 1nwpB1 PHE 110 HB3 -0.03 -0.04 -0.16 -0.04 3.06 2.79 1nwpB1 PHE 110 HD2 -0.26 0.01 -0.42 -0.04 7.28 6.57 1nwpB1 PHE 110 HE2 -0.47 0.00 -0.34 -0.04 7.38 6.53 1nwpB1 PHE 110 HZ -0.10 0.10 -0.47 -0.04 7.32 6.82 1nwpB1 PHE 111 H 0.03 0.43 0.30 -0.55 8.34 8.56 1nwpB1 PHE 111 HA 0.21 0.22 0.52 -0.75 4.62 4.82 1nwpB1 PHE 111 HB2 0.09 0.12 0.20 -0.04 3.15 3.52 1nwpB1 PHE 111 HB3 0.02 0.02 -0.05 -0.04 3.06 3.00 1nwpB1 PHE 111 HD2 0.08 0.07 -0.41 -0.04 7.28 6.99 1nwpB1 PHE 111 HE2 0.05 -0.01 -0.26 -0.04 7.38 7.13 1nwpB1 PHE 111 HZ 0.04 -0.02 -0.16 -0.04 7.32 7.14 1nwpB1 CYS 112 H 0.40 0.57 0.22 -0.55 8.50 9.14 1nwpB1 CYS 112 HA 0.20 0.15 0.80 -0.75 4.58 4.96 1nwpB1 CYS 112 HB2 0.11 0.09 0.08 -0.04 2.97 3.22 1nwpB1 CYS 112 HB3 0.18 0.03 0.09 -0.04 2.97 3.22 1nwpB1 SER 113 H 0.10 0.13 -0.01 -0.55 8.46 8.13 1nwpB1 SER 113 HA 0.28 0.14 0.71 -0.75 4.49 4.87 1nwpB1 SER 113 HB2 0.19 0.08 0.11 -0.04 3.95 4.29 1nwpB1 SER 113 HB3 0.14 -0.07 -0.10 -0.04 3.93 3.85 1nwpB1 PHE 114 H 0.18 -0.05 -0.22 -0.55 8.34 7.69 1nwpB1 PHE 114 HA -0.56 0.09 0.40 -0.75 4.62 3.79 1nwpB1 PHE 114 HB2 -0.19 -0.07 -0.04 -0.04 3.15 2.81 1nwpB1 PHE 114 HB3 -0.93 -0.04 -0.01 -0.04 3.06 2.04 1nwpB1 PHE 114 HD2 -0.38 -0.03 -0.21 -0.04 7.28 6.61 1nwpB1 PHE 114 HE2 -0.02 0.10 -0.00 -0.04 7.38 7.42 1nwpB1 PHE 114 HZ -0.01 0.12 -0.28 -0.04 7.32 7.11 1nwpB1 PRO 115 HA -0.18 -0.01 0.36 -0.51 4.44 4.09 1nwpB1 PRO 115 HB2 -0.29 0.02 0.12 -0.04 2.28 2.09 1nwpB1 PRO 115 HB3 -0.21 0.01 0.09 -0.04 2.02 1.87 1nwpB1 PRO 115 HG2 -0.75 0.02 0.11 -0.04 2.03 1.37 1nwpB1 PRO 115 HG3 -0.62 0.08 0.13 -0.04 2.03 1.58 1nwpB1 PRO 115 HD2 -2.28 0.08 0.14 -0.04 3.68 1.59 1nwpB1 PRO 115 HD3 -2.30 0.15 0.20 -0.04 3.65 1.66 1nwpB1 GLY 116 H 0.00 0.11 0.14 -0.55 8.43 8.13 1nwpB1 GLY 116 HA2 0.05 -0.04 0.35 -0.51 4.01 3.87 1nwpB1 GLY 116 HA3 0.10 0.17 0.45 -0.51 4.01 4.21 1nwpB1 HIS 117 H 0.20 0.68 -0.32 -0.55 8.41 8.42 1nwpB1 HIS 117 HA 0.04 0.10 0.31 -0.75 4.63 4.33 1nwpB1 HIS 117 HB2 0.15 0.13 -0.03 -0.04 3.26 3.47 1nwpB1 HIS 117 HB3 0.04 -0.08 -0.00 -0.04 3.20 3.12 1nwpB1 HIS 117 HD2 0.11 -0.01 -0.24 -0.04 6.97 6.78 1nwpB1 HIS 117 HE1 -0.73 0.02 -0.18 -0.04 7.75 6.82 1nwpB1 ILE 118 H 0.15 0.09 -0.17 -0.55 8.25 7.78 1nwpB1 ILE 118 HA 0.17 0.17 0.27 -0.75 4.18 4.04 1nwpB1 ILE 118 HB 0.17 0.13 0.08 -0.04 1.89 2.24 1nwpB1 ILE 118 HG12 -0.04 0.01 -0.18 -0.04 1.49 1.24 1nwpB1 ILE 118 HG13 0.05 0.05 0.03 -0.04 1.21 1.30 1nwpB1 ILE 118 HG23 0.02 -0.02 -0.08 -0.04 0.93 0.81 1nwpB1 ILE 118 HD13 -0.34 -0.02 -0.18 -0.04 0.88 0.30 1nwpB1 SER 119 H 0.05 0.20 -0.42 -0.55 8.46 7.75 1nwpB1 SER 119 HA -0.00 0.00 0.21 -0.75 4.49 3.95 1nwpB1 SER 119 HB2 0.00 -0.02 0.04 -0.04 3.95 3.93 1nwpB1 SER 119 HB3 0.01 -0.06 0.07 -0.04 3.93 3.90 1nwpB1 MET 120 H 0.01 0.38 -0.22 -0.55 8.47 8.08 1nwpB1 MET 120 HA -0.02 0.13 0.95 -0.75 4.52 4.83 1nwpB1 MET 120 HB2 -0.09 0.08 0.14 -0.04 2.15 2.24 1nwpB1 MET 120 HB3 -0.07 0.05 0.18 -0.04 2.03 2.14 1nwpB1 MET 120 HG2 -0.02 -0.10 -0.12 -0.04 2.63 2.34 1nwpB1 MET 120 HG3 -0.05 0.01 0.03 -0.04 2.56 2.50 1nwpB1 MET 120 HE3 -0.04 -0.00 0.06 -0.04 2.10 2.08 1nwpB1 MET 121 H 0.02 0.35 -0.05 -0.55 8.47 8.25 1nwpB1 MET 121 HA 0.01 0.15 0.86 -0.75 4.52 4.78 1nwpB1 MET 121 HB2 -0.01 -0.02 0.04 -0.04 2.15 2.12 1nwpB1 MET 121 HB3 -0.49 -0.09 0.02 -0.04 2.03 1.43 1nwpB1 MET 121 HG2 -0.42 -0.00 -0.40 -0.04 2.63 1.77 1nwpB1 MET 121 HG3 -0.22 0.11 -0.14 -0.04 2.56 2.27 1nwpB1 MET 121 HE3 -1.60 -0.00 -0.25 -0.04 2.10 0.20 1nwpB1 LYS 122 H 0.03 0.39 0.08 -0.55 8.42 8.36 1nwpB1 LYS 122 HA -0.07 0.14 0.44 -0.75 4.32 4.07 1nwpB1 LYS 122 HB2 -0.07 -0.02 0.27 -0.04 1.87 2.02 1nwpB1 LYS 122 HB3 0.07 0.01 0.19 -0.04 1.79 2.03 1nwpB1 LYS 122 HG2 -0.01 0.07 -0.16 -0.04 1.46 1.31 1nwpB1 LYS 122 HG3 -0.06 -0.04 -0.13 -0.04 1.46 1.19 1nwpB1 LYS 122 HD2 -0.06 -0.07 -0.03 -0.04 1.69 1.48 1nwpB1 LYS 122 HD3 -0.04 -0.01 -0.06 -0.04 1.68 1.53 1nwpB1 LYS 122 HE2 -0.04 -0.06 -0.05 -0.04 2.99 2.80 1nwpB1 LYS 122 HE3 -0.04 -0.10 -0.06 -0.04 2.99 2.74 1nwpB1 GLY 123 H -0.56 0.55 0.42 -0.55 8.43 8.31 1nwpB1 GLY 123 HA2 -0.24 0.09 0.57 -0.51 4.01 3.92 1nwpB1 GLY 123 HA3 -0.80 0.04 0.37 -0.51 4.01 3.11 1nwpB1 THR 124 H 0.05 0.56 0.44 -0.55 8.28 8.78 1nwpB1 THR 124 HA 0.06 0.19 1.07 -0.75 4.39 4.97 1nwpB1 THR 124 HB 0.06 0.07 0.06 -0.04 4.32 4.47 1nwpB1 THR 124 HG23 0.01 -0.00 0.01 -0.04 1.22 1.19 1nwpB1 VAL 125 H 0.15 0.82 0.31 -0.55 8.24 8.96 1nwpB1 VAL 125 HA 0.10 0.21 0.96 -0.75 4.13 4.66 1nwpB1 VAL 125 HB 0.20 -0.06 -0.07 -0.04 2.12 2.14 1nwpB1 VAL 125 HG13 -0.01 0.00 -0.24 -0.04 0.97 0.68 1nwpB1 VAL 125 HG23 0.17 -0.03 -0.38 -0.04 0.95 0.67 1nwpB1 THR 126 H 0.02 0.71 0.26 -0.55 8.28 8.72 1nwpB1 THR 126 HA 0.04 0.16 0.96 -0.75 4.39 4.79 1nwpB1 THR 126 HB 0.01 -0.05 0.03 -0.04 4.32 4.27 1nwpB1 THR 126 HG23 0.01 0.01 -0.19 -0.04 1.22 1.01 1nwpB1 LEU 127 H 0.03 0.17 0.16 -0.55 8.37 8.19 1nwpB1 LEU 127 HA -0.05 0.27 0.81 -0.75 4.35 4.62 1nwpB1 LEU 127 HB2 0.03 -0.06 0.19 -0.04 1.64 1.76 1nwpB1 LEU 127 HB3 -0.00 0.05 0.08 -0.04 1.64 1.72 1nwpB1 LEU 127 HG 0.03 -0.07 -0.11 -0.04 1.64 1.45 1nwpB1 LEU 127 HD13 0.06 -0.00 -0.09 -0.04 0.93 0.86 1nwpB1 LEU 127 HD23 -0.06 0.02 -0.08 -0.04 0.89 0.73 1nwpB1 LYS 128 H -0.04 0.56 0.16 -0.55 8.42 8.55 1nwpB1 LYS 128 HA -0.00 0.26 0.68 -0.75 4.32 4.50 1nwpB1 LYS 128 HB2 -0.00 0.03 0.01 -0.04 1.87 1.87 1nwpB1 LYS 128 HB3 -0.01 0.05 -0.25 -0.04 1.79 1.54 1nwpB1 LYS 128 HG2 -0.03 0.01 -0.34 -0.04 1.46 1.06 1nwpB1 LYS 128 HG3 -0.02 -0.09 -0.09 -0.04 1.46 1.22 1nwpB1 LYS 128 HD2 0.00 0.01 -0.03 -0.04 1.69 1.63 1nwpB1 LYS 128 HD3 -0.00 0.02 -0.08 -0.04 1.68 1.58 1nwpB1 LYS 128 HE2 0.01 0.03 -0.03 -0.04 2.99 2.96 1nwpB1 LYS 128 HE3 -0.00 0.01 -0.20 -0.04 2.99 2.77