============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 10 rings ring int. center anis. iso. TYR 17 0.840 9.390 37.704 24.317 -99.200 -91.000 PHE 35 1.000 16.412 30.460 25.135 -99.200 -91.000 PHE 68 1.000 11.488 20.027 36.121 -99.200 -91.000 TYR 79 0.840 9.500 24.564 21.347 -99.200 -91.000 PHE 113 1.000 7.430 27.678 17.659 -99.200 -91.000 PHE 130 1.000 16.011 23.408 5.152 -99.200 -91.000 TYR 157 0.840 18.068 7.092 4.069 -99.200 -91.000 HIS 173 0.900 16.653 18.417 -2.223 -99.200 -91.000 PHE 175 1.000 6.183 19.318 -1.667 -99.200 -91.000 PHE 199 1.000 7.364 22.599 13.528 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1m0sA1 MET 1 HA 0.00 -0.10 0.22 -0.75 4.52 3.89 1m0sA1 MET 1 HB2 0.00 0.07 0.05 -0.04 2.15 2.23 1m0sA1 MET 1 HB3 0.00 -0.04 0.02 -0.04 2.03 1.97 1m0sA1 MET 1 HG2 0.00 0.09 -0.34 -0.04 2.63 2.34 1m0sA1 MET 1 HG3 0.00 -0.10 -0.03 -0.04 2.56 2.38 1m0sA1 MET 1 HE3 0.00 0.03 -0.03 -0.04 2.10 2.06 1m0sA1 ASN 2 H 0.00 0.04 0.10 -0.55 8.53 8.13 1m0sA1 ASN 2 HA 0.00 0.28 0.72 -0.75 4.76 5.00 1m0sA1 ASN 2 HB2 0.00 -0.08 0.18 -0.04 2.88 2.95 1m0sA1 ASN 2 HB3 0.00 0.15 0.09 -0.04 2.79 2.98 1m0sA1 ASN 2 HD21 0.00 0.04 0.01 -0.04 7.03 7.04 1m0sA1 ASN 2 HD22 0.00 0.11 0.03 -0.04 7.74 7.85 1m0sA1 GLN 3 H 0.00 0.22 0.17 -0.55 8.47 8.31 1m0sA1 GLN 3 HA -0.00 0.10 0.40 -0.75 4.36 4.10 1m0sA1 GLN 3 HB2 -0.00 0.10 0.17 -0.04 2.15 2.38 1m0sA1 GLN 3 HB3 -0.00 0.00 0.12 -0.04 2.02 2.10 1m0sA1 GLN 3 HG2 -0.01 -0.08 -0.02 -0.04 2.40 2.26 1m0sA1 GLN 3 HG3 -0.01 -0.01 0.08 -0.04 2.39 2.41 1m0sA1 GLN 3 HE21 -0.01 0.07 0.01 -0.04 6.97 7.00 1m0sA1 GLN 3 HE22 -0.01 -0.02 0.02 -0.04 7.69 7.64 1m0sA1 LEU 4 H 0.00 0.14 -0.09 -0.55 8.37 7.87 1m0sA1 LEU 4 HA 0.00 0.05 0.36 -0.75 4.35 4.00 1m0sA1 LEU 4 HB2 0.00 0.02 0.08 -0.04 1.64 1.71 1m0sA1 LEU 4 HB3 0.00 0.01 0.06 -0.04 1.64 1.67 1m0sA1 LEU 4 HG 0.00 0.04 -0.21 -0.04 1.64 1.43 1m0sA1 LEU 4 HD13 0.00 -0.01 0.02 -0.04 0.93 0.91 1m0sA1 LEU 4 HD23 0.00 0.03 -0.03 -0.04 0.89 0.85 1m0sA1 GLU 5 H 0.00 0.09 -0.30 -0.55 8.60 7.84 1m0sA1 GLU 5 HA 0.00 0.08 0.37 -0.75 4.29 4.00 1m0sA1 GLU 5 HB2 0.00 0.13 0.05 -0.04 2.09 2.23 1m0sA1 GLU 5 HB3 0.00 0.08 -0.02 -0.04 1.99 2.01 1m0sA1 GLU 5 HG2 0.00 0.09 0.02 -0.04 2.34 2.41 1m0sA1 GLU 5 HG3 0.00 -0.10 0.01 -0.04 2.34 2.21 1m0sA1 MET 6 H 0.00 0.39 -0.28 -0.55 8.47 8.03 1m0sA1 MET 6 HA 0.00 0.08 0.34 -0.75 4.52 4.19 1m0sA1 MET 6 HB2 -0.01 0.08 0.15 -0.04 2.15 2.34 1m0sA1 MET 6 HB3 -0.01 -0.04 0.04 -0.04 2.03 1.97 1m0sA1 MET 6 HG2 -0.00 -0.02 -0.47 -0.04 2.63 2.10 1m0sA1 MET 6 HG3 -0.00 0.12 -0.21 -0.04 2.56 2.43 1m0sA1 MET 6 HE3 -0.00 0.01 -0.23 -0.04 2.10 1.83 1m0sA1 LYS 7 H -0.00 0.48 -0.13 -0.55 8.42 8.22 1m0sA1 LYS 7 HA -0.01 -0.01 0.35 -0.75 4.32 3.90 1m0sA1 LYS 7 HB2 0.00 0.16 0.12 -0.04 1.87 2.11 1m0sA1 LYS 7 HB3 0.00 -0.07 0.00 -0.04 1.79 1.68 1m0sA1 LYS 7 HG2 -0.02 -0.09 0.01 -0.04 1.46 1.32 1m0sA1 LYS 7 HG3 -0.01 0.21 0.04 -0.04 1.46 1.67 1m0sA1 LYS 7 HD2 -0.00 0.01 -0.11 -0.04 1.69 1.55 1m0sA1 LYS 7 HD3 -0.01 -0.08 -0.16 -0.04 1.68 1.39 1m0sA1 LYS 7 HE2 -0.03 -0.04 0.01 -0.04 2.99 2.90 1m0sA1 LYS 7 HE3 -0.02 0.02 -0.05 -0.04 2.99 2.91 1m0sA1 LYS 8 H 0.01 0.51 -0.23 -0.55 8.42 8.16 1m0sA1 LYS 8 HA 0.03 0.00 0.37 -0.75 4.32 3.97 1m0sA1 LYS 8 HB2 0.01 0.14 0.16 -0.04 1.87 2.14 1m0sA1 LYS 8 HB3 0.02 0.01 -0.00 -0.04 1.79 1.77 1m0sA1 LYS 8 HG2 0.01 -0.02 0.01 -0.04 1.46 1.42 1m0sA1 LYS 8 HG3 0.01 0.09 0.04 -0.04 1.46 1.56 1m0sA1 LYS 8 HD2 0.01 -0.09 -0.15 -0.04 1.69 1.42 1m0sA1 LYS 8 HD3 0.01 0.03 -0.03 -0.04 1.68 1.65 1m0sA1 LYS 8 HE2 0.00 0.01 -0.04 -0.04 2.99 2.92 1m0sA1 LYS 8 HE3 0.01 0.04 -0.03 -0.04 2.99 2.97 1m0sA1 LEU 9 H 0.01 0.43 -0.25 -0.55 8.37 8.02 1m0sA1 LEU 9 HA 0.02 0.06 0.39 -0.75 4.35 4.07 1m0sA1 LEU 9 HB2 0.01 0.08 0.16 -0.04 1.64 1.84 1m0sA1 LEU 9 HB3 0.01 -0.09 -0.04 -0.04 1.64 1.48 1m0sA1 LEU 9 HG 0.01 0.20 0.02 -0.04 1.64 1.82 1m0sA1 LEU 9 HD13 0.01 -0.05 -0.05 -0.04 0.93 0.79 1m0sA1 LEU 9 HD23 0.01 -0.01 -0.01 -0.04 0.89 0.84 1m0sA1 ALA 10 H 0.01 0.47 -0.16 -0.55 8.40 8.18 1m0sA1 ALA 10 HA 0.01 0.03 0.26 -0.75 4.34 3.89 1m0sA1 ALA 10 HB3 -0.01 0.01 -0.04 -0.04 1.41 1.33 1m0sA1 ALA 11 H 0.04 0.54 -0.25 -0.55 8.40 8.18 1m0sA1 ALA 11 HA 0.11 -0.01 0.29 -0.75 4.34 3.97 1m0sA1 ALA 11 HB3 0.14 0.02 -0.11 -0.04 1.41 1.42 1m0sA1 GLN 12 H 0.07 0.58 -0.19 -0.55 8.47 8.37 1m0sA1 GLN 12 HA 0.08 0.03 0.42 -0.75 4.36 4.14 1m0sA1 GLN 12 HB2 0.04 0.08 0.16 -0.04 2.15 2.39 1m0sA1 GLN 12 HB3 0.04 -0.02 -0.05 -0.04 2.02 1.95 1m0sA1 GLN 12 HG2 0.03 0.06 0.04 -0.04 2.40 2.49 1m0sA1 GLN 12 HG3 0.02 -0.04 -0.01 -0.04 2.39 2.32 1m0sA1 GLN 12 HE21 -0.00 0.04 -0.00 -0.04 6.97 6.97 1m0sA1 GLN 12 HE22 0.01 -0.03 -0.03 -0.04 7.69 7.60 1m0sA1 ALA 13 H 0.06 0.49 -0.23 -0.55 8.40 8.18 1m0sA1 ALA 13 HA 0.07 0.04 0.41 -0.75 4.34 4.10 1m0sA1 ALA 13 HB3 0.06 -0.00 0.01 -0.04 1.41 1.44 1m0sA1 ALA 14 H 0.11 0.38 -0.44 -0.55 8.40 7.91 1m0sA1 ALA 14 HA 0.18 0.01 0.34 -0.75 4.34 4.11 1m0sA1 ALA 14 HB3 -0.10 0.02 -0.00 -0.04 1.41 1.28 1m0sA1 LEU 15 H 0.21 0.41 -0.36 -0.55 8.37 8.09 1m0sA1 LEU 15 HA 0.24 -0.02 0.30 -0.75 4.35 4.11 1m0sA1 LEU 15 HB2 0.08 0.14 0.05 -0.04 1.64 1.86 1m0sA1 LEU 15 HB3 0.06 -0.02 -0.01 -0.04 1.64 1.62 1m0sA1 LEU 15 HG 0.12 0.09 0.07 -0.04 1.64 1.88 1m0sA1 LEU 15 HD13 0.00 -0.01 -0.03 -0.04 0.93 0.85 1m0sA1 LEU 15 HD23 -0.05 -0.04 -0.19 -0.04 0.89 0.57 1m0sA1 GLN 16 H 0.10 0.35 -0.50 -0.55 8.47 7.88 1m0sA1 GLN 16 HA -0.03 0.04 0.35 -0.75 4.36 3.96 1m0sA1 GLN 16 HB2 -0.12 0.11 0.01 -0.04 2.15 2.11 1m0sA1 GLN 16 HB3 -0.21 -0.06 0.03 -0.04 2.02 1.74 1m0sA1 GLN 16 HG2 0.02 0.06 0.06 -0.04 2.40 2.49 1m0sA1 GLN 16 HG3 -0.03 -0.06 0.03 -0.04 2.39 2.28 1m0sA1 GLN 16 HE21 -0.00 -0.02 -0.06 -0.04 6.97 6.85 1m0sA1 GLN 16 HE22 0.02 0.02 -0.08 -0.04 7.69 7.60 1m0sA1 TYR 17 H 0.26 0.56 -0.41 -0.55 8.29 8.15 1m0sA1 TYR 17 HA 0.02 0.15 0.71 -0.75 4.56 4.69 1m0sA1 TYR 17 HB2 0.02 0.13 0.00 -0.04 3.06 3.17 1m0sA1 TYR 17 HB3 0.02 -0.08 0.03 -0.04 2.98 2.91 1m0sA1 TYR 17 HD2 0.01 0.07 -0.03 -0.04 7.15 7.16 1m0sA1 TYR 17 HE2 0.01 -0.01 -0.12 -0.04 6.85 6.68 1m0sA1 VAL 18 H 0.13 0.50 -0.28 -0.55 8.24 8.04 1m0sA1 VAL 18 HA 0.12 -0.05 0.53 -0.75 4.13 3.97 1m0sA1 VAL 18 HB 0.08 0.15 0.11 -0.04 2.12 2.42 1m0sA1 VAL 18 HG13 0.06 -0.01 -0.20 -0.04 0.97 0.77 1m0sA1 VAL 18 HG23 0.22 -0.02 -0.07 -0.04 0.95 1.04 1m0sA1 LYS 19 H 0.06 0.06 0.14 -0.55 8.42 8.13 1m0sA1 LYS 19 HA 0.02 0.12 0.70 -0.75 4.32 4.41 1m0sA1 LYS 19 HB2 0.03 -0.10 0.11 -0.04 1.87 1.88 1m0sA1 LYS 19 HB3 0.02 0.08 -0.03 -0.04 1.79 1.82 1m0sA1 LYS 19 HG2 0.02 -0.01 -0.00 -0.04 1.46 1.43 1m0sA1 LYS 19 HG3 0.04 0.10 -0.14 -0.04 1.46 1.42 1m0sA1 LYS 19 HD2 0.03 -0.06 0.02 -0.04 1.69 1.64 1m0sA1 LYS 19 HD3 0.03 -0.01 -0.00 -0.04 1.68 1.66 1m0sA1 LYS 19 HE2 0.08 0.20 -0.01 -0.04 2.99 3.21 1m0sA1 LYS 19 HE3 0.06 -0.12 0.00 -0.04 2.99 2.89 1m0sA1 ALA 20 H 0.01 0.08 0.15 -0.55 8.40 8.10 1m0sA1 ALA 20 HA 0.01 0.25 0.45 -0.75 4.34 4.30 1m0sA1 ALA 20 HB3 0.01 -0.01 0.14 -0.04 1.41 1.50 1m0sA1 ASP 21 H 0.01 0.97 0.45 -0.55 8.40 9.29 1m0sA1 ASP 21 HA 0.01 0.04 0.24 -0.75 4.63 4.16 1m0sA1 ASP 21 HB2 0.00 0.11 -0.05 -0.04 2.71 2.73 1m0sA1 ASP 21 HB3 0.00 -0.05 0.16 -0.04 2.70 2.78 1m0sA1 ARG 22 H 0.01 0.36 -0.18 -0.55 8.46 8.10 1m0sA1 ARG 22 HA -0.03 0.19 0.95 -0.75 4.34 4.69 1m0sA1 ARG 22 HB2 0.02 0.03 -0.02 -0.04 1.90 1.89 1m0sA1 ARG 22 HB3 -0.00 -0.09 0.12 -0.04 1.80 1.79 1m0sA1 ARG 22 HG2 0.00 0.37 -0.36 -0.04 1.67 1.64 1m0sA1 ARG 22 HG3 0.01 -0.10 -0.11 -0.04 1.67 1.43 1m0sA1 ARG 22 HD2 -0.02 0.02 -0.00 -0.04 3.22 3.18 1m0sA1 ARG 22 HD3 -0.00 0.02 -0.07 -0.04 3.22 3.13 1m0sA1 ILE 23 H -0.05 0.16 0.17 -0.55 8.25 7.98 1m0sA1 ILE 23 HA 0.01 0.17 0.67 -0.75 4.18 4.28 1m0sA1 ILE 23 HB -0.11 0.00 0.09 -0.04 1.89 1.84 1m0sA1 ILE 23 HG12 -0.31 0.01 -0.27 -0.04 1.49 0.88 1m0sA1 ILE 23 HG13 -0.23 -0.02 -0.06 -0.04 1.21 0.86 1m0sA1 ILE 23 HG23 0.00 -0.01 -0.42 -0.04 0.93 0.46 1m0sA1 ILE 23 HD13 -0.81 0.01 -0.12 -0.04 0.88 -0.08 1m0sA1 VAL 24 H 0.07 0.60 0.39 -0.55 8.24 8.75 1m0sA1 VAL 24 HA 0.08 0.07 0.69 -0.75 4.13 4.21 1m0sA1 VAL 24 HB 0.11 -0.05 0.05 -0.04 2.12 2.19 1m0sA1 VAL 24 HG13 0.21 0.03 -0.16 -0.04 0.97 1.01 1m0sA1 VAL 24 HG23 0.08 0.04 0.01 -0.04 0.95 1.03 1m0sA1 GLY 25 H 0.09 0.44 0.28 -0.55 8.43 8.69 1m0sA1 GLY 25 HA2 0.15 0.14 0.83 -0.51 4.01 4.61 1m0sA1 GLY 25 HA3 0.21 0.08 0.46 -0.51 4.01 4.26 1m0sA1 VAL 26 H 0.16 0.75 0.44 -0.55 8.24 9.04 1m0sA1 VAL 26 HA -0.07 0.17 1.02 -0.75 4.13 4.50 1m0sA1 VAL 26 HB 0.10 -0.04 0.04 -0.04 2.12 2.17 1m0sA1 VAL 26 HG13 0.11 0.02 -0.16 -0.04 0.97 0.90 1m0sA1 VAL 26 HG23 0.18 0.04 -0.30 -0.04 0.95 0.83 1m0sA1 GLY 27 H -0.28 0.62 0.29 -0.55 8.43 8.51 1m0sA1 GLY 27 HA2 0.13 0.09 0.54 -0.51 4.01 4.26 1m0sA1 GLY 27 HA3 -0.19 -0.03 0.49 -0.51 4.01 3.77 1m0sA1 SER 28 H -0.02 0.22 0.23 -0.55 8.46 8.34 1m0sA1 SER 28 HA 0.02 0.18 0.67 -0.75 4.49 4.61 1m0sA1 SER 28 HB2 0.05 0.07 -0.45 -0.04 3.95 3.58 1m0sA1 SER 28 HB3 0.04 -0.06 -0.10 -0.04 3.93 3.76 1m0sA1 GLY 29 H 0.01 0.20 0.09 -0.55 8.43 8.19 1m0sA1 GLY 29 HA2 0.00 0.12 0.33 -0.51 4.01 3.96 1m0sA1 GLY 29 HA3 -0.01 0.17 0.87 -0.51 4.01 4.53 1m0sA1 SER 30 H -0.01 0.20 0.15 -0.55 8.46 8.26 1m0sA1 SER 30 HA 0.01 0.13 0.30 -0.75 4.49 4.17 1m0sA1 SER 30 HB2 0.00 0.09 0.06 -0.04 3.95 4.05 1m0sA1 SER 30 HB3 0.00 0.06 0.13 -0.04 3.93 4.07 1m0sA1 THR 31 H -0.02 0.09 -0.08 -0.55 8.28 7.72 1m0sA1 THR 31 HA 0.00 0.12 0.37 -0.75 4.39 4.13 1m0sA1 THR 31 HB -0.04 -0.04 0.07 -0.04 4.32 4.27 1m0sA1 THR 31 HG23 -0.03 0.06 -0.16 -0.04 1.22 1.05 1m0sA1 VAL 32 H -0.01 0.03 -0.34 -0.55 8.24 7.37 1m0sA1 VAL 32 HA 0.06 0.13 0.30 -0.75 4.13 3.87 1m0sA1 VAL 32 HB -0.00 -0.01 -0.39 -0.04 2.12 1.67 1m0sA1 VAL 32 HG13 0.06 0.06 -0.47 -0.04 0.97 0.58 1m0sA1 VAL 32 HG23 -0.10 -0.03 -0.05 -0.04 0.95 0.73 1m0sA1 ASN 33 H 0.02 0.37 -0.39 -0.55 8.53 8.00 1m0sA1 ASN 33 HA 0.03 0.04 0.36 -0.75 4.76 4.44 1m0sA1 ASN 33 HB2 0.01 0.11 0.07 -0.04 2.88 3.03 1m0sA1 ASN 33 HB3 0.01 0.03 -0.03 -0.04 2.79 2.76 1m0sA1 ASN 33 HD21 0.01 -0.09 -0.14 -0.04 7.03 6.78 1m0sA1 ASN 33 HD22 0.01 0.03 -0.11 -0.04 7.74 7.63 1m0sA1 CYS 34 H 0.04 0.31 -0.33 -0.55 8.50 7.97 1m0sA1 CYS 34 HA 0.02 0.05 0.45 -0.75 4.58 4.35 1m0sA1 CYS 34 HB2 0.05 0.24 0.05 -0.04 2.97 3.28 1m0sA1 CYS 34 HB3 0.04 -0.01 -0.07 -0.04 2.97 2.89 1m0sA1 PHE 35 H 0.17 0.27 -0.28 -0.55 8.34 7.94 1m0sA1 PHE 35 HA -0.01 0.06 0.38 -0.75 4.62 4.29 1m0sA1 PHE 35 HB2 -0.04 -0.04 0.02 -0.04 3.15 3.05 1m0sA1 PHE 35 HB3 -0.04 0.06 0.09 -0.04 3.06 3.12 1m0sA1 PHE 35 HD2 -0.03 0.03 -0.07 -0.04 7.28 7.17 1m0sA1 PHE 35 HE2 -0.01 0.02 -0.20 -0.04 7.38 7.15 1m0sA1 PHE 35 HZ -0.00 0.05 -0.16 -0.04 7.32 7.17 1m0sA1 ILE 36 H 0.05 0.53 -0.17 -0.55 8.25 8.10 1m0sA1 ILE 36 HA -0.17 0.04 0.37 -0.75 4.18 3.66 1m0sA1 ILE 36 HB -0.01 0.06 0.07 -0.04 1.89 1.97 1m0sA1 ILE 36 HG12 0.02 0.01 -0.08 -0.04 1.49 1.40 1m0sA1 ILE 36 HG13 0.07 0.15 -0.08 -0.04 1.21 1.31 1m0sA1 ILE 36 HG23 -0.03 -0.01 -0.27 -0.04 0.93 0.58 1m0sA1 ILE 36 HD13 0.03 -0.03 -0.11 -0.04 0.88 0.73 1m0sA1 GLU 37 H -0.03 0.41 -0.27 -0.55 8.60 8.16 1m0sA1 GLU 37 HA -0.05 0.07 0.44 -0.75 4.29 4.00 1m0sA1 GLU 37 HB2 -0.02 0.11 0.13 -0.04 2.09 2.27 1m0sA1 GLU 37 HB3 -0.02 -0.02 -0.03 -0.04 1.99 1.88 1m0sA1 GLU 37 HG2 -0.02 0.00 0.00 -0.04 2.34 2.28 1m0sA1 GLU 37 HG3 -0.01 0.14 0.06 -0.04 2.34 2.48 1m0sA1 ALA 38 H -0.08 0.45 -0.20 -0.55 8.40 8.02 1m0sA1 ALA 38 HA -0.06 0.01 0.34 -0.75 4.34 3.88 1m0sA1 ALA 38 HB3 -0.07 0.02 0.00 -0.04 1.41 1.32 1m0sA1 LEU 39 H -0.37 0.55 -0.27 -0.55 8.37 7.73 1m0sA1 LEU 39 HA -0.24 0.02 0.32 -0.75 4.35 3.71 1m0sA1 LEU 39 HB2 -0.57 0.16 0.12 -0.04 1.64 1.31 1m0sA1 LEU 39 HB3 -0.21 0.05 -0.04 -0.04 1.64 1.40 1m0sA1 LEU 39 HG -0.15 0.01 -0.10 -0.04 1.64 1.36 1m0sA1 LEU 39 HD13 -0.33 -0.00 -0.08 -0.04 0.93 0.48 1m0sA1 LEU 39 HD23 -0.30 -0.02 -0.13 -0.04 0.89 0.40 1m0sA1 GLY 40 H -0.12 0.48 -0.21 -0.55 8.43 8.04 1m0sA1 GLY 40 HA2 -0.05 0.04 0.39 -0.51 4.01 3.87 1m0sA1 GLY 40 HA3 -0.05 0.05 0.34 -0.51 4.01 3.84 1m0sA1 THR 41 H -0.07 0.34 -0.65 -0.55 8.28 7.35 1m0sA1 THR 41 HA -0.03 -0.01 0.43 -0.75 4.39 4.03 1m0sA1 THR 41 HB -0.05 0.35 0.21 -0.04 4.32 4.79 1m0sA1 THR 41 HG23 -0.02 -0.04 -0.10 -0.04 1.22 1.01 1m0sA1 ILE 42 H -0.05 0.58 -0.29 -0.55 8.25 7.94 1m0sA1 ILE 42 HA -0.02 0.14 0.82 -0.75 4.18 4.37 1m0sA1 ILE 42 HB -0.01 -0.08 0.17 -0.04 1.89 1.93 1m0sA1 ILE 42 HG12 -0.06 0.10 -0.01 -0.04 1.49 1.49 1m0sA1 ILE 42 HG13 -0.05 0.07 -0.15 -0.04 1.21 1.05 1m0sA1 ILE 42 HG23 -0.01 -0.00 -0.15 -0.04 0.93 0.72 1m0sA1 ILE 42 HD13 -0.01 -0.03 -0.05 -0.04 0.88 0.75 1m0sA1 LYS 43 H -0.03 0.36 -0.16 -0.55 8.42 8.04 1m0sA1 LYS 43 HA -0.02 0.04 0.24 -0.75 4.32 3.82 1m0sA1 LYS 43 HB2 -0.01 -0.01 -0.05 -0.04 1.87 1.75 1m0sA1 LYS 43 HB3 -0.03 0.03 0.07 -0.04 1.79 1.82 1m0sA1 LYS 43 HG2 -0.02 0.09 0.11 -0.04 1.46 1.60 1m0sA1 LYS 43 HG3 -0.01 -0.08 -0.05 -0.04 1.46 1.28 1m0sA1 LYS 43 HD2 -0.01 0.02 -0.04 -0.04 1.69 1.61 1m0sA1 LYS 43 HD3 -0.02 0.16 0.07 -0.04 1.68 1.85 1m0sA1 LYS 43 HE2 -0.02 0.08 0.08 -0.04 2.99 3.09 1m0sA1 LYS 43 HE3 -0.02 -0.00 0.08 -0.04 2.99 3.01 1m0sA1 ASP 44 H -0.01 0.11 -0.15 -0.55 8.40 7.80 1m0sA1 ASP 44 HA 0.01 0.13 0.40 -0.75 4.63 4.41 1m0sA1 ASP 44 HB2 -0.00 -0.01 -0.03 -0.04 2.71 2.63 1m0sA1 ASP 44 HB3 0.00 -0.01 0.10 -0.04 2.70 2.76 1m0sA1 LYS 45 H -0.00 0.42 -0.49 -0.55 8.42 7.79 1m0sA1 LYS 45 HA 0.01 0.03 0.57 -0.75 4.32 4.17 1m0sA1 LYS 45 HB2 0.00 -0.08 0.07 -0.04 1.87 1.81 1m0sA1 LYS 45 HB3 -0.00 0.36 0.13 -0.04 1.79 2.24 1m0sA1 LYS 45 HG2 0.01 0.01 -0.27 -0.04 1.46 1.17 1m0sA1 LYS 45 HG3 0.01 -0.12 0.09 -0.04 1.46 1.39 1m0sA1 LYS 45 HD2 0.00 -0.05 0.00 -0.04 1.69 1.60 1m0sA1 LYS 45 HD3 0.00 0.04 -0.03 -0.04 1.68 1.65 1m0sA1 LYS 45 HE2 0.02 0.12 -0.19 -0.04 2.99 2.89 1m0sA1 LYS 45 HE3 0.01 -0.14 -0.02 -0.04 2.99 2.80 1m0sA1 ILE 46 H 0.01 0.52 -0.15 -0.55 8.25 8.08 1m0sA1 ILE 46 HA 0.02 0.03 1.06 -0.75 4.18 4.54 1m0sA1 ILE 46 HB 0.04 0.05 0.20 -0.04 1.89 2.14 1m0sA1 ILE 46 HG12 0.01 0.13 0.09 -0.04 1.49 1.67 1m0sA1 ILE 46 HG13 0.04 0.00 -0.26 -0.04 1.21 0.95 1m0sA1 ILE 46 HG23 0.02 0.00 -0.14 -0.04 0.93 0.77 1m0sA1 ILE 46 HD13 0.01 -0.01 -0.10 -0.04 0.88 0.74 1m0sA1 GLN 47 H 0.03 0.44 0.02 -0.55 8.47 8.42 1m0sA1 GLN 47 HA 0.07 0.13 0.57 -0.75 4.36 4.38 1m0sA1 GLN 47 HB2 -0.00 0.18 -0.26 -0.04 2.15 2.02 1m0sA1 GLN 47 HB3 -0.03 -0.09 -0.41 -0.04 2.02 1.44 1m0sA1 GLN 47 HG2 0.04 -0.05 -0.22 -0.04 2.40 2.13 1m0sA1 GLN 47 HG3 0.06 0.00 0.01 -0.04 2.39 2.43 1m0sA1 GLN 47 HE21 -0.13 -0.01 -0.01 -0.04 6.97 6.77 1m0sA1 GLN 47 HE22 -0.04 -0.03 -0.03 -0.04 7.69 7.55 1m0sA1 GLY 48 H 0.09 0.31 0.13 -0.55 8.43 8.42 1m0sA1 GLY 48 HA2 0.16 0.01 0.31 -0.51 4.01 3.98 1m0sA1 GLY 48 HA3 0.54 0.10 0.46 -0.51 4.01 4.59 1m0sA1 ALA 49 H 0.26 0.60 0.35 -0.55 8.40 9.07 1m0sA1 ALA 49 HA 0.12 0.13 0.84 -0.75 4.34 4.68 1m0sA1 ALA 49 HB3 0.09 0.00 -0.10 -0.04 1.41 1.36 1m0sA1 VAL 50 H 0.11 0.67 0.31 -0.55 8.24 8.79 1m0sA1 VAL 50 HA 0.12 0.28 0.82 -0.75 4.13 4.60 1m0sA1 VAL 50 HB 0.08 -0.01 0.03 -0.04 2.12 2.18 1m0sA1 VAL 50 HG13 0.05 -0.02 -0.17 -0.04 0.97 0.79 1m0sA1 VAL 50 HG23 0.09 0.03 -0.34 -0.04 0.95 0.69 1m0sA1 ALA 51 H 0.07 0.21 0.15 -0.55 8.40 8.29 1m0sA1 ALA 51 HA 0.12 0.42 1.23 -0.75 4.34 5.36 1m0sA1 ALA 51 HB3 0.06 -0.01 -0.08 -0.04 1.41 1.34 1m0sA1 ALA 52 H 0.12 0.58 0.30 -0.55 8.40 8.86 1m0sA1 ALA 52 HA 0.07 0.19 0.56 -0.75 4.34 4.41 1m0sA1 ALA 52 HB3 0.15 -0.03 -0.07 -0.04 1.41 1.42 1m0sA1 SER 53 H 0.05 0.28 -0.19 -0.55 8.46 8.06 1m0sA1 SER 53 HA 0.04 0.17 0.48 -0.75 4.49 4.43 1m0sA1 SER 53 HB2 0.03 -0.01 0.18 -0.04 3.95 4.11 1m0sA1 SER 53 HB3 0.05 0.14 -0.08 -0.04 3.93 4.00 1m0sA1 LYS 54 H 0.03 0.22 0.17 -0.55 8.42 8.27 1m0sA1 LYS 54 HA 0.02 0.15 0.48 -0.75 4.32 4.22 1m0sA1 LYS 54 HB2 0.02 -0.01 0.13 -0.04 1.87 1.96 1m0sA1 LYS 54 HB3 0.01 0.09 0.08 -0.04 1.79 1.94 1m0sA1 LYS 54 HG2 0.02 0.07 0.05 -0.04 1.46 1.56 1m0sA1 LYS 54 HG3 0.02 -0.08 0.10 -0.04 1.46 1.46 1m0sA1 LYS 54 HD2 0.02 -0.03 0.08 -0.04 1.69 1.72 1m0sA1 LYS 54 HD3 0.01 0.04 0.04 -0.04 1.68 1.74 1m0sA1 LYS 54 HE2 0.02 0.01 0.08 -0.04 2.99 3.06 1m0sA1 LYS 54 HE3 0.01 0.07 0.07 -0.04 2.99 3.10 1m0sA1 GLU 55 H 0.02 0.04 -0.16 -0.55 8.60 7.95 1m0sA1 GLU 55 HA 0.01 0.17 0.44 -0.75 4.29 4.16 1m0sA1 GLU 55 HB2 0.02 0.07 0.08 -0.04 2.09 2.22 1m0sA1 GLU 55 HB3 0.02 -0.11 0.06 -0.04 1.99 1.92 1m0sA1 GLU 55 HG2 0.01 0.01 -0.29 -0.04 2.34 2.03 1m0sA1 GLU 55 HG3 0.01 0.08 -0.00 -0.04 2.34 2.39 1m0sA1 SER 56 H 0.03 0.01 -0.23 -0.55 8.46 7.73 1m0sA1 SER 56 HA 0.02 0.06 0.35 -0.75 4.49 4.17 1m0sA1 SER 56 HB2 0.04 -0.05 0.11 -0.04 3.95 4.01 1m0sA1 SER 56 HB3 0.04 0.09 -0.04 -0.04 3.93 3.99 1m0sA1 GLU 57 H 0.02 0.38 -0.25 -0.55 8.60 8.21 1m0sA1 GLU 57 HA 0.02 0.06 0.37 -0.75 4.29 3.98 1m0sA1 GLU 57 HB2 0.01 0.08 0.20 -0.04 2.09 2.34 1m0sA1 GLU 57 HB3 0.01 0.04 -0.01 -0.04 1.99 1.98 1m0sA1 GLU 57 HG2 0.03 0.00 0.01 -0.04 2.34 2.34 1m0sA1 GLU 57 HG3 0.03 0.08 -0.01 -0.04 2.34 2.40 1m0sA1 GLU 58 H 0.01 0.53 -0.10 -0.55 8.60 8.49 1m0sA1 GLU 58 HA -0.00 0.05 0.38 -0.75 4.29 3.96 1m0sA1 GLU 58 HB2 0.00 0.03 0.15 -0.04 2.09 2.23 1m0sA1 GLU 58 HB3 0.00 0.03 0.13 -0.04 1.99 2.11 1m0sA1 GLU 58 HG2 0.00 -0.02 -0.01 -0.04 2.34 2.27 1m0sA1 GLU 58 HG3 -0.00 -0.00 -0.04 -0.04 2.34 2.26 1m0sA1 LEU 59 H 0.01 0.46 -0.22 -0.55 8.37 8.07 1m0sA1 LEU 59 HA -0.00 0.04 0.38 -0.75 4.35 4.02 1m0sA1 LEU 59 HB2 0.01 0.05 0.09 -0.04 1.64 1.74 1m0sA1 LEU 59 HB3 -0.00 -0.01 -0.06 -0.04 1.64 1.53 1m0sA1 LEU 59 HG 0.01 0.08 0.03 -0.04 1.64 1.72 1m0sA1 LEU 59 HD13 0.01 -0.05 -0.11 -0.04 0.93 0.74 1m0sA1 LEU 59 HD23 -0.00 0.00 -0.03 -0.04 0.89 0.82 1m0sA1 LEU 60 H 0.00 0.54 -0.17 -0.55 8.37 8.19 1m0sA1 LEU 60 HA -0.02 0.04 0.46 -0.75 4.35 4.08 1m0sA1 LEU 60 HB2 0.01 0.11 0.14 -0.04 1.64 1.85 1m0sA1 LEU 60 HB3 0.00 0.05 -0.13 -0.04 1.64 1.52 1m0sA1 LEU 60 HG 0.01 -0.04 -0.03 -0.04 1.64 1.54 1m0sA1 LEU 60 HD13 0.04 -0.03 -0.21 -0.04 0.93 0.69 1m0sA1 LEU 60 HD23 -0.01 0.00 -0.09 -0.04 0.89 0.75 1m0sA1 ARG 61 H -0.01 0.52 -0.08 -0.55 8.46 8.34 1m0sA1 ARG 61 HA -0.03 0.21 0.48 -0.75 4.34 4.25 1m0sA1 ARG 61 HB2 -0.02 0.06 0.13 -0.04 1.90 2.03 1m0sA1 ARG 61 HB3 -0.02 -0.04 0.03 -0.04 1.80 1.72 1m0sA1 ARG 61 HG2 -0.04 0.07 0.08 -0.04 1.67 1.74 1m0sA1 ARG 61 HG3 -0.02 0.17 0.07 -0.04 1.67 1.84 1m0sA1 ARG 61 HD2 -0.02 -0.03 -0.01 -0.04 3.22 3.12 1m0sA1 ARG 61 HD3 -0.04 0.00 0.02 -0.04 3.22 3.16 1m0sA1 LYS 62 H -0.01 0.43 -0.25 -0.55 8.42 8.03 1m0sA1 LYS 62 HA -0.01 0.01 0.42 -0.75 4.32 3.98 1m0sA1 LYS 62 HB2 -0.01 0.07 0.19 -0.04 1.87 2.08 1m0sA1 LYS 62 HB3 -0.01 -0.01 -0.04 -0.04 1.79 1.68 1m0sA1 LYS 62 HG2 -0.01 -0.08 -0.00 -0.04 1.46 1.33 1m0sA1 LYS 62 HG3 -0.01 -0.02 0.06 -0.04 1.46 1.45 1m0sA1 LYS 62 HD2 -0.01 -0.01 -0.02 -0.04 1.69 1.61 1m0sA1 LYS 62 HD3 -0.01 0.11 -0.01 -0.04 1.68 1.73 1m0sA1 LYS 62 HE2 -0.01 0.00 -0.01 -0.04 2.99 2.94 1m0sA1 LYS 62 HE3 -0.01 -0.03 -0.02 -0.04 2.99 2.90 1m0sA1 GLN 63 H -0.02 0.26 -0.57 -0.55 8.47 7.60 1m0sA1 GLN 63 HA -0.02 0.07 0.62 -0.75 4.36 4.27 1m0sA1 GLN 63 HB2 -0.03 0.13 0.14 -0.04 2.15 2.35 1m0sA1 GLN 63 HB3 -0.04 -0.07 0.15 -0.04 2.02 2.03 1m0sA1 GLN 63 HG2 -0.03 0.14 -0.02 -0.04 2.40 2.46 1m0sA1 GLN 63 HG3 -0.04 0.01 -0.06 -0.04 2.39 2.25 1m0sA1 GLN 63 HE21 -0.02 -0.04 -0.03 -0.04 6.97 6.84 1m0sA1 GLN 63 HE22 -0.02 -0.05 -0.10 -0.04 7.69 7.48 1m0sA1 GLY 64 H -0.02 0.45 -0.51 -0.55 8.43 7.81 1m0sA1 GLY 64 HA2 -0.02 0.01 0.27 -0.51 4.01 3.75 1m0sA1 GLY 64 HA3 -0.02 0.07 0.56 -0.51 4.01 4.12 1m0sA1 ILE 65 H -0.02 0.47 -0.08 -0.55 8.25 8.07 1m0sA1 ILE 65 HA -0.00 0.17 0.69 -0.75 4.18 4.28 1m0sA1 ILE 65 HB -0.01 -0.01 -0.05 -0.04 1.89 1.77 1m0sA1 ILE 65 HG12 -0.01 0.06 -0.16 -0.04 1.49 1.33 1m0sA1 ILE 65 HG13 -0.02 0.06 -0.35 -0.04 1.21 0.86 1m0sA1 ILE 65 HG23 0.03 0.01 -0.27 -0.04 0.93 0.65 1m0sA1 ILE 65 HD13 -0.06 -0.02 -0.23 -0.04 0.88 0.53 1m0sA1 GLU 66 H 0.00 0.24 0.10 -0.55 8.60 8.40 1m0sA1 GLU 66 HA -0.11 0.05 0.48 -0.75 4.29 3.96 1m0sA1 GLU 66 HB2 -0.10 0.05 0.10 -0.04 2.09 2.10 1m0sA1 GLU 66 HB3 -0.11 0.09 0.15 -0.04 1.99 2.09 1m0sA1 GLU 66 HG2 -0.82 0.02 -0.33 -0.04 2.34 1.17 1m0sA1 GLU 66 HG3 -0.30 -0.04 0.04 -0.04 2.34 2.00 1m0sA1 VAL 67 H -0.17 0.15 0.19 -0.55 8.24 7.86 1m0sA1 VAL 67 HA 0.01 0.23 0.95 -0.75 4.13 4.57 1m0sA1 VAL 67 HB -0.06 -0.04 0.14 -0.04 2.12 2.11 1m0sA1 VAL 67 HG13 0.02 -0.03 -0.11 -0.04 0.97 0.80 1m0sA1 VAL 67 HG23 -0.01 0.03 -0.05 -0.04 0.95 0.88 1m0sA1 PHE 68 H 0.24 0.75 0.36 -0.55 8.34 9.13 1m0sA1 PHE 68 HA 0.01 0.13 0.84 -0.75 4.62 4.85 1m0sA1 PHE 68 HB2 0.01 0.01 -0.09 -0.04 3.15 3.04 1m0sA1 PHE 68 HB3 0.01 0.03 -0.02 -0.04 3.06 3.04 1m0sA1 PHE 68 HD2 0.01 -0.02 -0.07 -0.04 7.28 7.15 1m0sA1 PHE 68 HE2 0.01 0.08 -0.16 -0.04 7.38 7.26 1m0sA1 PHE 68 HZ 0.01 0.07 -0.08 -0.04 7.32 7.27 1m0sA1 ASN 69 H 0.15 0.15 0.14 -0.55 8.53 8.41 1m0sA1 ASN 69 HA 0.06 0.11 0.64 -0.75 4.76 4.82 1m0sA1 ASN 69 HB2 0.04 0.08 0.09 -0.04 2.88 3.06 1m0sA1 ASN 69 HB3 0.06 0.00 0.07 -0.04 2.79 2.89 1m0sA1 ASN 69 HD21 0.02 0.03 0.03 -0.04 7.03 7.06 1m0sA1 ASN 69 HD22 0.02 0.05 0.02 -0.04 7.74 7.79 1m0sA1 ALA 70 H 0.04 0.15 0.15 -0.55 8.40 8.19 1m0sA1 ALA 70 HA 0.03 0.11 0.33 -0.75 4.34 4.06 1m0sA1 ALA 70 HB3 0.01 0.02 0.02 -0.04 1.41 1.42 1m0sA1 ASN 71 H 0.03 -0.03 -0.29 -0.55 8.53 7.70 1m0sA1 ASN 71 HA 0.01 0.16 0.33 -0.75 4.76 4.51 1m0sA1 ASN 71 HB2 0.02 -0.08 -0.01 -0.04 2.88 2.78 1m0sA1 ASN 71 HB3 0.02 0.06 0.02 -0.04 2.79 2.84 1m0sA1 ASN 71 HD21 0.01 0.01 -0.01 -0.04 7.03 7.01 1m0sA1 ASN 71 HD22 0.01 -0.02 0.00 -0.04 7.74 7.70 1m0sA1 ASP 72 H 0.05 0.41 -0.58 -0.55 8.40 7.74 1m0sA1 ASP 72 HA 0.03 0.13 0.61 -0.75 4.63 4.65 1m0sA1 ASP 72 HB2 0.12 0.07 0.01 -0.04 2.71 2.87 1m0sA1 ASP 72 HB3 0.09 -0.00 0.12 -0.04 2.70 2.86 1m0sA1 VAL 73 H 0.00 0.49 -0.21 -0.55 8.24 7.97 1m0sA1 VAL 73 HA -0.04 0.18 1.02 -0.75 4.13 4.53 1m0sA1 VAL 73 HB -0.05 0.08 0.10 -0.04 2.12 2.21 1m0sA1 VAL 73 HG13 -0.10 -0.01 -0.23 -0.04 0.97 0.59 1m0sA1 VAL 73 HG23 -0.01 0.03 -0.13 -0.04 0.95 0.79 1m0sA1 SER 74 H -0.03 0.13 0.17 -0.55 8.46 8.19 1m0sA1 SER 74 HA -0.01 0.17 0.72 -0.75 4.49 4.62 1m0sA1 SER 74 HB2 -0.01 0.00 0.11 -0.04 3.95 4.01 1m0sA1 SER 74 HB3 -0.01 -0.00 0.04 -0.04 3.93 3.91 1m0sA1 SER 75 H -0.02 0.10 0.05 -0.55 8.46 8.04 1m0sA1 SER 75 HA -0.01 0.19 0.32 -0.75 4.49 4.23 1m0sA1 SER 75 HB2 -0.01 0.17 0.24 -0.04 3.95 4.32 1m0sA1 SER 75 HB3 -0.01 0.07 -0.36 -0.04 3.93 3.58 1m0sA1 LEU 76 H -0.00 0.75 0.22 -0.55 8.37 8.79 1m0sA1 LEU 76 HA -0.00 0.13 0.84 -0.75 4.35 4.57 1m0sA1 LEU 76 HB2 0.01 0.00 -0.24 -0.04 1.64 1.38 1m0sA1 LEU 76 HB3 0.03 0.03 0.01 -0.04 1.64 1.67 1m0sA1 LEU 76 HG -0.01 -0.02 -0.48 -0.04 1.64 1.09 1m0sA1 LEU 76 HD13 0.02 -0.01 -0.13 -0.04 0.93 0.77 1m0sA1 LEU 76 HD23 0.00 0.02 -0.14 -0.04 0.89 0.73 1m0sA1 ASP 77 H 0.02 0.21 0.21 -0.55 8.40 8.30 1m0sA1 ASP 77 HA 0.03 0.09 0.58 -0.75 4.63 4.57 1m0sA1 ASP 77 HB2 0.04 -0.01 0.18 -0.04 2.71 2.88 1m0sA1 ASP 77 HB3 0.04 0.05 0.08 -0.04 2.70 2.83 1m0sA1 ILE 78 H 0.05 0.13 0.14 -0.55 8.25 8.02 1m0sA1 ILE 78 HA 0.04 0.29 0.98 -0.75 4.18 4.73 1m0sA1 ILE 78 HB -0.01 0.03 0.04 -0.04 1.89 1.91 1m0sA1 ILE 78 HG12 0.07 -0.08 0.04 -0.04 1.49 1.48 1m0sA1 ILE 78 HG13 0.04 -0.07 -0.24 -0.04 1.21 0.90 1m0sA1 ILE 78 HG23 0.09 0.02 -0.17 -0.04 0.93 0.82 1m0sA1 ILE 78 HD13 0.11 0.06 -0.23 -0.04 0.88 0.79 1m0sA1 TYR 79 H 0.00 0.64 0.29 -0.55 8.29 8.67 1m0sA1 TYR 79 HA -0.12 0.13 0.72 -0.75 4.56 4.53 1m0sA1 TYR 79 HB2 -0.16 0.08 -0.20 -0.04 3.06 2.75 1m0sA1 TYR 79 HB3 -0.35 0.03 0.02 -0.04 2.98 2.63 1m0sA1 TYR 79 HD2 -0.79 -0.01 -0.24 -0.04 7.15 6.07 1m0sA1 TYR 79 HE2 -0.26 0.04 -0.32 -0.04 6.85 6.27 1m0sA1 VAL 80 H -0.45 0.63 0.20 -0.55 8.24 8.07 1m0sA1 VAL 80 HA -0.46 0.41 1.04 -0.75 4.13 4.37 1m0sA1 VAL 80 HB -0.72 -0.05 0.15 -0.04 2.12 1.46 1m0sA1 VAL 80 HG13 -1.02 -0.01 -0.11 -0.04 0.97 -0.22 1m0sA1 VAL 80 HG23 -0.39 0.02 -0.13 -0.04 0.95 0.41 1m0sA1 ASP 81 H -0.32 0.73 0.40 -0.55 8.40 8.67 1m0sA1 ASP 81 HA -0.29 -0.09 0.73 -0.75 4.63 4.22 1m0sA1 ASP 81 HB2 -1.02 0.04 -0.42 -0.04 2.71 1.27 1m0sA1 ASP 81 HB3 -0.16 0.14 -0.06 -0.04 2.70 2.58 1m0sA1 GLY 82 H -0.10 -0.02 0.20 -0.55 8.43 7.96 1m0sA1 GLY 82 HA2 -0.08 0.47 0.91 -0.51 4.01 4.80 1m0sA1 GLY 82 HA3 -0.08 -0.13 0.48 -0.51 4.01 3.76 1m0sA1 ALA 83 H -0.11 0.33 0.26 -0.55 8.40 8.33 1m0sA1 ALA 83 HA -0.17 -0.02 0.53 -0.75 4.34 3.93 1m0sA1 ALA 83 HB3 -0.15 0.08 -0.06 -0.04 1.41 1.24 1m0sA1 ASP 84 H -0.25 0.62 0.48 -0.55 8.40 8.70 1m0sA1 ASP 84 HA -0.38 0.08 0.82 -0.75 4.63 4.41 1m0sA1 ASP 84 HB2 -0.73 0.11 0.03 -0.04 2.71 2.08 1m0sA1 ASP 84 HB3 -1.84 0.07 0.05 -0.04 2.70 0.93 1m0sA1 GLU 85 H -0.19 0.30 0.30 -0.55 8.60 8.47 1m0sA1 GLU 85 HA -0.10 0.41 0.69 -0.75 4.29 4.53 1m0sA1 GLU 85 HB2 -0.03 -0.15 0.01 -0.04 2.09 1.88 1m0sA1 GLU 85 HB3 -0.03 0.03 -0.01 -0.04 1.99 1.94 1m0sA1 GLU 85 HG2 -0.03 0.21 -0.03 -0.04 2.34 2.45 1m0sA1 GLU 85 HG3 -0.08 -0.06 -0.38 -0.04 2.34 1.77 1m0sA1 ILE 86 H -0.06 0.58 0.28 -0.55 8.25 8.50 1m0sA1 ILE 86 HA -0.07 0.27 0.82 -0.75 4.18 4.45 1m0sA1 ILE 86 HB -0.10 -0.07 -0.25 -0.04 1.89 1.43 1m0sA1 ILE 86 HG12 -0.07 0.16 -0.17 -0.04 1.49 1.36 1m0sA1 ILE 86 HG13 -0.10 0.11 -0.23 -0.04 1.21 0.96 1m0sA1 ILE 86 HG23 -0.06 0.01 -0.21 -0.04 0.93 0.62 1m0sA1 ILE 86 HD13 -0.12 -0.01 -0.13 -0.04 0.88 0.58 1m0sA1 ASN 87 H -0.04 0.47 0.22 -0.55 8.53 8.63 1m0sA1 ASN 87 HA -0.03 0.57 1.01 -0.75 4.76 5.55 1m0sA1 ASN 87 HB2 -0.02 0.13 0.24 -0.04 2.88 3.19 1m0sA1 ASN 87 HB3 -0.02 -0.09 -0.05 -0.04 2.79 2.59 1m0sA1 ASN 87 HD21 -0.02 -0.01 0.01 -0.04 7.03 6.97 1m0sA1 ASN 87 HD22 -0.01 0.03 0.02 -0.04 7.74 7.73 1m0sA1 PRO 88 HA -0.02 0.12 0.48 -0.51 4.44 4.51 1m0sA1 PRO 88 HB2 -0.02 0.05 0.03 -0.04 2.28 2.30 1m0sA1 PRO 88 HB3 -0.02 0.04 0.12 -0.04 2.02 2.12 1m0sA1 PRO 88 HG2 -0.01 0.02 0.16 -0.04 2.03 2.16 1m0sA1 PRO 88 HG3 -0.01 0.03 0.10 -0.04 2.03 2.11 1m0sA1 PRO 88 HD2 -0.02 0.18 0.39 -0.04 3.68 4.19 1m0sA1 PRO 88 HD3 -0.02 0.15 0.10 -0.04 3.65 3.84 1m0sA1 GLN 89 H -0.02 0.04 -0.29 -0.55 8.47 7.65 1m0sA1 GLN 89 HA -0.02 0.22 0.60 -0.75 4.36 4.40 1m0sA1 GLN 89 HB2 -0.02 -0.10 0.06 -0.04 2.15 2.05 1m0sA1 GLN 89 HB3 -0.02 0.05 0.17 -0.04 2.02 2.18 1m0sA1 GLN 89 HG2 -0.01 0.07 0.04 -0.04 2.40 2.45 1m0sA1 GLN 89 HG3 -0.02 -0.04 -0.01 -0.04 2.39 2.28 1m0sA1 GLN 89 HE21 -0.01 -0.02 0.04 -0.04 6.97 6.93 1m0sA1 GLN 89 HE22 -0.01 0.05 0.04 -0.04 7.69 7.72 1m0sA1 LYS 90 H -0.04 0.51 -0.57 -0.55 8.42 7.77 1m0sA1 LYS 90 HA -0.08 0.06 0.23 -0.75 4.32 3.78 1m0sA1 LYS 90 HB2 -0.06 0.23 0.05 -0.04 1.87 2.04 1m0sA1 LYS 90 HB3 -0.10 -0.10 0.16 -0.04 1.79 1.70 1m0sA1 LYS 90 HG2 -0.06 -0.07 -0.11 -0.04 1.46 1.18 1m0sA1 LYS 90 HG3 -0.04 0.02 -0.33 -0.04 1.46 1.07 1m0sA1 LYS 90 HD2 -0.04 0.04 -0.11 -0.04 1.69 1.54 1m0sA1 LYS 90 HD3 -0.06 -0.01 -0.38 -0.04 1.68 1.19 1m0sA1 LYS 90 HE2 -0.03 0.24 -0.15 -0.04 2.99 3.02 1m0sA1 LYS 90 HE3 -0.04 -0.12 -0.13 -0.04 2.99 2.66 1m0sA1 MET 91 H -0.04 -0.06 -0.31 -0.55 8.47 7.51 1m0sA1 MET 91 HA -0.04 0.26 0.75 -0.75 4.52 4.73 1m0sA1 MET 91 HB2 -0.02 -0.12 0.01 -0.04 2.15 1.98 1m0sA1 MET 91 HB3 -0.00 -0.03 0.02 -0.04 2.03 1.98 1m0sA1 MET 91 HG2 -0.02 0.15 0.01 -0.04 2.63 2.73 1m0sA1 MET 91 HG3 -0.03 0.01 -0.13 -0.04 2.56 2.37 1m0sA1 MET 91 HE3 -0.01 0.04 0.02 -0.04 2.10 2.10 1m0sA1 MET 92 H 0.01 0.53 0.30 -0.55 8.47 8.77 1m0sA1 MET 92 HA -0.06 0.24 1.10 -0.75 4.52 5.05 1m0sA1 MET 92 HB2 -0.15 -0.03 0.06 -0.04 2.15 1.99 1m0sA1 MET 92 HB3 -0.16 -0.04 0.11 -0.04 2.03 1.90 1m0sA1 MET 92 HG2 -0.15 0.01 -0.11 -0.04 2.63 2.34 1m0sA1 MET 92 HG3 -0.17 0.02 -0.53 -0.04 2.56 1.85 1m0sA1 MET 92 HE3 -0.60 0.02 -0.02 -0.04 2.10 1.47 1m0sA1 ILE 93 H -0.07 0.51 0.36 -0.55 8.25 8.50 1m0sA1 ILE 93 HA 0.10 0.36 0.95 -0.75 4.18 4.84 1m0sA1 ILE 93 HB -0.00 -0.12 0.14 -0.04 1.89 1.87 1m0sA1 ILE 93 HG12 0.04 -0.04 -0.19 -0.04 1.49 1.26 1m0sA1 ILE 93 HG13 0.11 -0.09 -0.03 -0.04 1.21 1.15 1m0sA1 ILE 93 HG23 0.24 0.01 -0.13 -0.04 0.93 1.01 1m0sA1 ILE 93 HD13 0.11 0.06 -0.08 -0.04 0.88 0.92 1m0sA1 LYS 94 H 0.09 0.80 0.36 -0.55 8.42 9.12 1m0sA1 LYS 94 HA -0.13 -0.06 0.89 -0.75 4.32 4.27 1m0sA1 LYS 94 HB2 -0.54 0.15 0.01 -0.04 1.87 1.45 1m0sA1 LYS 94 HB3 -0.25 -0.16 0.09 -0.04 1.79 1.42 1m0sA1 LYS 94 HG2 -0.29 -0.06 0.11 -0.04 1.46 1.18 1m0sA1 LYS 94 HG3 -0.43 -0.03 -0.45 -0.04 1.46 0.51 1m0sA1 LYS 94 HD2 -0.41 0.13 -0.04 -0.04 1.69 1.34 1m0sA1 LYS 94 HD3 -2.26 0.06 -0.10 -0.04 1.68 -0.65 1m0sA1 LYS 94 HE2 -0.13 0.07 -0.07 -0.04 2.99 2.82 1m0sA1 LYS 94 HE3 -0.47 -0.11 -0.07 -0.04 2.99 2.30 1m0sA1 GLY 95 H -0.00 0.05 0.16 -0.55 8.43 8.09 1m0sA1 GLY 95 HA2 0.09 -0.20 0.30 -0.51 4.01 3.69 1m0sA1 GLY 95 HA3 0.13 0.41 0.95 -0.51 4.01 4.98 1m0sA1 GLY 96 H 0.09 0.11 0.01 -0.55 8.43 8.09 1m0sA1 GLY 96 HA2 0.29 0.21 0.41 -0.51 4.01 4.42 1m0sA1 GLY 96 HA3 0.22 0.08 0.31 -0.51 4.01 4.12 1m0sA1 GLY 97 H 0.04 -0.06 -0.23 -0.55 8.43 7.62 1m0sA1 GLY 97 HA2 0.04 0.24 0.47 -0.51 4.01 4.24 1m0sA1 GLY 97 HA3 0.03 -0.07 0.23 -0.51 4.01 3.68 1m0sA1 ALA 98 H 0.06 0.53 -0.72 -0.55 8.40 7.74 1m0sA1 ALA 98 HA 0.06 0.09 0.26 -0.75 4.34 3.99 1m0sA1 ALA 98 HB3 0.03 0.07 -0.05 -0.04 1.41 1.42 1m0sA1 ALA 99 H 0.06 -0.02 -0.36 -0.55 8.40 7.53 1m0sA1 ALA 99 HA 0.06 0.20 0.94 -0.75 4.34 4.79 1m0sA1 ALA 99 HB3 0.06 0.07 -0.00 -0.04 1.41 1.49 1m0sA1 LEU 100 H 0.10 0.11 -0.19 -0.55 8.37 7.85 1m0sA1 LEU 100 HA 0.25 0.05 0.22 -0.75 4.35 4.12 1m0sA1 LEU 100 HB2 0.37 0.17 -0.17 -0.04 1.64 1.97 1m0sA1 LEU 100 HB3 0.18 -0.12 -0.14 -0.04 1.64 1.52 1m0sA1 LEU 100 HG 0.11 0.03 -0.31 -0.04 1.64 1.44 1m0sA1 LEU 100 HD13 0.14 0.07 -0.42 -0.04 0.93 0.68 1m0sA1 LEU 100 HD23 0.09 -0.03 -0.14 -0.04 0.89 0.76 1m0sA1 THR 101 H 0.09 0.06 -0.34 -0.55 8.28 7.54 1m0sA1 THR 101 HA 0.04 0.18 0.38 -0.75 4.39 4.24 1m0sA1 THR 101 HB 0.04 -0.10 0.05 -0.04 4.32 4.27 1m0sA1 THR 101 HG23 0.02 0.05 -0.18 -0.04 1.22 1.07 1m0sA1 ARG 102 H 0.06 0.10 -0.03 -0.55 8.46 8.03 1m0sA1 ARG 102 HA 0.02 0.12 0.49 -0.75 4.34 4.22 1m0sA1 ARG 102 HB2 0.05 0.32 0.17 -0.04 1.90 2.41 1m0sA1 ARG 102 HB3 0.03 0.01 0.09 -0.04 1.80 1.89 1m0sA1 ARG 102 HG2 0.02 0.05 -0.02 -0.04 1.67 1.68 1m0sA1 ARG 102 HG3 0.04 -0.13 0.04 -0.04 1.67 1.58 1m0sA1 ARG 102 HD2 0.04 -0.04 -0.09 -0.04 3.22 3.08 1m0sA1 ARG 102 HD3 0.03 0.06 -0.06 -0.04 3.22 3.21 1m0sA1 GLU 103 H 0.13 0.33 -0.33 -0.55 8.60 8.18 1m0sA1 GLU 103 HA 0.12 0.03 0.43 -0.75 4.29 4.12 1m0sA1 GLU 103 HB2 0.31 0.01 0.01 -0.04 2.09 2.38 1m0sA1 GLU 103 HB3 0.30 0.04 -0.07 -0.04 1.99 2.22 1m0sA1 GLU 103 HG2 0.21 -0.06 -0.02 -0.04 2.34 2.42 1m0sA1 GLU 103 HG3 0.13 0.20 -0.05 -0.04 2.34 2.58 1m0sA1 LYS 104 H 0.16 0.52 -0.15 -0.55 8.42 8.40 1m0sA1 LYS 104 HA 0.05 0.05 0.38 -0.75 4.32 4.06 1m0sA1 LYS 104 HB2 -0.13 0.10 0.17 -0.04 1.87 1.97 1m0sA1 LYS 104 HB3 -0.11 0.05 0.02 -0.04 1.79 1.70 1m0sA1 LYS 104 HG2 -0.26 0.02 0.03 -0.04 1.46 1.21 1m0sA1 LYS 104 HG3 -0.88 -0.03 0.04 -0.04 1.46 0.55 1m0sA1 LYS 104 HD2 -0.26 -0.03 0.04 -0.04 1.69 1.40 1m0sA1 LYS 104 HD3 -0.28 -0.00 0.04 -0.04 1.68 1.39 1m0sA1 LYS 104 HE2 -1.26 -0.07 0.03 -0.04 2.99 1.64 1m0sA1 LYS 104 HE3 -0.95 -0.05 -0.02 -0.04 2.99 1.93 1m0sA1 ILE 105 H -0.02 0.30 -0.30 -0.55 8.25 7.67 1m0sA1 ILE 105 HA -0.06 0.10 0.40 -0.75 4.18 3.86 1m0sA1 ILE 105 HB -0.03 -0.01 0.15 -0.04 1.89 1.96 1m0sA1 ILE 105 HG12 -0.03 0.03 -0.01 -0.04 1.49 1.44 1m0sA1 ILE 105 HG13 -0.02 0.09 0.04 -0.04 1.21 1.28 1m0sA1 ILE 105 HG23 -0.03 -0.00 -0.18 -0.04 0.93 0.67 1m0sA1 ILE 105 HD13 -0.00 -0.04 -0.09 -0.04 0.88 0.71 1m0sA1 VAL 106 H -0.15 0.59 -0.09 -0.55 8.24 8.03 1m0sA1 VAL 106 HA -0.15 0.07 0.38 -0.75 4.13 3.67 1m0sA1 VAL 106 HB -0.52 -0.01 0.00 -0.04 2.12 1.56 1m0sA1 VAL 106 HG13 -0.07 0.00 -0.14 -0.04 0.97 0.72 1m0sA1 VAL 106 HG23 -0.02 0.05 -0.13 -0.04 0.95 0.81 1m0sA1 ALA 107 H -0.53 0.54 -0.25 -0.55 8.40 7.62 1m0sA1 ALA 107 HA -0.63 -0.04 0.25 -0.75 4.34 3.17 1m0sA1 ALA 107 HB3 -0.05 0.01 -0.00 -0.04 1.41 1.32 1m0sA1 ALA 108 H -0.13 0.34 -0.44 -0.55 8.40 7.62 1m0sA1 ALA 108 HA -0.02 0.05 0.39 -0.75 4.34 4.01 1m0sA1 ALA 108 HB3 -0.05 0.02 0.07 -0.04 1.41 1.41 1m0sA1 LEU 109 H -0.11 0.32 -0.45 -0.55 8.37 7.59 1m0sA1 LEU 109 HA -0.03 0.11 0.52 -0.75 4.35 4.20 1m0sA1 LEU 109 HB2 -0.07 0.18 0.05 -0.04 1.64 1.76 1m0sA1 LEU 109 HB3 -0.03 -0.17 -0.12 -0.04 1.64 1.27 1m0sA1 LEU 109 HG -0.05 0.04 -0.06 -0.04 1.64 1.53 1m0sA1 LEU 109 HD13 -0.02 -0.05 -0.09 -0.04 0.93 0.73 1m0sA1 LEU 109 HD23 -0.02 -0.00 -0.17 -0.04 0.89 0.65 1m0sA1 ALA 110 H -0.06 0.32 -0.38 -0.55 8.40 7.73 1m0sA1 ALA 110 HA 0.01 0.20 0.72 -0.75 4.34 4.51 1m0sA1 ALA 110 HB3 0.02 -0.03 -0.32 -0.04 1.41 1.03 1m0sA1 LYS 111 H 0.03 0.49 0.22 -0.55 8.42 8.60 1m0sA1 LYS 111 HA 0.03 0.08 0.49 -0.75 4.32 4.17 1m0sA1 LYS 111 HB2 0.03 0.15 0.30 -0.04 1.87 2.31 1m0sA1 LYS 111 HB3 0.03 -0.07 0.10 -0.04 1.79 1.81 1m0sA1 LYS 111 HG2 0.02 -0.01 0.04 -0.04 1.46 1.46 1m0sA1 LYS 111 HG3 0.02 0.18 0.14 -0.04 1.46 1.76 1m0sA1 LYS 111 HD2 0.02 -0.03 0.07 -0.04 1.69 1.71 1m0sA1 LYS 111 HD3 0.02 -0.03 0.03 -0.04 1.68 1.66 1m0sA1 LYS 111 HE2 0.01 0.00 -0.02 -0.04 2.99 2.94 1m0sA1 LYS 111 HE3 0.01 -0.01 -0.09 -0.04 2.99 2.86 1m0sA1 LYS 112 H 0.05 0.32 0.07 -0.55 8.42 8.31 1m0sA1 LYS 112 HA 0.07 0.16 0.97 -0.75 4.32 4.77 1m0sA1 LYS 112 HB2 0.05 0.02 -0.05 -0.04 1.87 1.86 1m0sA1 LYS 112 HB3 0.04 0.03 0.21 -0.04 1.79 2.03 1m0sA1 LYS 112 HG2 -0.03 -0.06 -0.34 -0.04 1.46 0.98 1m0sA1 LYS 112 HG3 0.02 0.03 -0.05 -0.04 1.46 1.42 1m0sA1 LYS 112 HD2 0.05 -0.02 -0.07 -0.04 1.69 1.62 1m0sA1 LYS 112 HD3 -0.03 -0.03 -0.10 -0.04 1.68 1.47 1m0sA1 LYS 112 HE2 0.09 0.03 -0.03 -0.04 2.99 3.05 1m0sA1 LYS 112 HE3 0.21 0.00 -0.04 -0.04 2.99 3.12 1m0sA1 PHE 113 H 0.19 0.23 0.16 -0.55 8.34 8.37 1m0sA1 PHE 113 HA 0.09 0.15 0.73 -0.75 4.62 4.84 1m0sA1 PHE 113 HB2 0.08 0.16 0.02 -0.04 3.15 3.37 1m0sA1 PHE 113 HB3 0.03 -0.13 0.29 -0.04 3.06 3.21 1m0sA1 PHE 113 HD2 0.06 0.07 -0.43 -0.04 7.28 6.95 1m0sA1 PHE 113 HE2 0.16 -0.02 -0.18 -0.04 7.38 7.30 1m0sA1 PHE 113 HZ -0.01 -0.10 -0.13 -0.04 7.32 7.04 1m0sA1 ILE 114 H -0.03 0.83 0.39 -0.55 8.25 8.89 1m0sA1 ILE 114 HA -0.06 0.23 1.00 -0.75 4.18 4.59 1m0sA1 ILE 114 HB -0.25 -0.06 0.14 -0.04 1.89 1.68 1m0sA1 ILE 114 HG12 -0.42 0.02 -0.15 -0.04 1.49 0.90 1m0sA1 ILE 114 HG13 -0.14 0.02 -0.29 -0.04 1.21 0.75 1m0sA1 ILE 114 HG23 -0.31 -0.01 -0.21 -0.04 0.93 0.35 1m0sA1 ILE 114 HD13 -0.34 0.00 -0.09 -0.04 0.88 0.41 1m0sA1 CYS 115 H 0.00 0.69 0.33 -0.55 8.50 8.97 1m0sA1 CYS 115 HA 0.08 0.30 0.91 -0.75 4.58 5.11 1m0sA1 CYS 115 HB2 -0.09 -0.01 -0.00 -0.04 2.97 2.83 1m0sA1 CYS 115 HB3 -0.09 0.04 0.17 -0.04 2.97 3.05 1m0sA1 ILE 116 H -0.10 0.55 0.28 -0.55 8.25 8.43 1m0sA1 ILE 116 HA -0.08 0.27 0.97 -0.75 4.18 4.59 1m0sA1 ILE 116 HB -0.07 -0.06 -0.21 -0.04 1.89 1.50 1m0sA1 ILE 116 HG12 -0.20 0.12 -0.12 -0.04 1.49 1.24 1m0sA1 ILE 116 HG13 -0.11 -0.18 -0.14 -0.04 1.21 0.74 1m0sA1 ILE 116 HG23 -0.17 0.03 -0.26 -0.04 0.93 0.50 1m0sA1 ILE 116 HD13 -0.18 -0.00 -0.27 -0.04 0.88 0.38 1m0sA1 VAL 117 H -0.05 0.78 0.35 -0.55 8.24 8.78 1m0sA1 VAL 117 HA -0.05 -0.04 0.85 -0.75 4.13 4.13 1m0sA1 VAL 117 HB -0.07 -0.00 -0.48 -0.04 2.12 1.53 1m0sA1 VAL 117 HG13 -0.05 0.11 -0.29 -0.04 0.97 0.70 1m0sA1 VAL 117 HG23 -0.08 -0.03 -0.06 -0.04 0.95 0.73 1m0sA1 ASP 118 H -0.04 0.08 0.18 -0.55 8.40 8.07 1m0sA1 ASP 118 HA -0.02 0.16 0.72 -0.75 4.63 4.74 1m0sA1 ASP 118 HB2 -0.01 0.03 0.17 -0.04 2.71 2.85 1m0sA1 ASP 118 HB3 -0.02 0.01 0.10 -0.04 2.70 2.75 1m0sA1 SER 119 H -0.01 0.36 0.22 -0.55 8.46 8.48 1m0sA1 SER 119 HA -0.02 0.09 0.27 -0.75 4.49 4.07 1m0sA1 SER 119 HB2 -0.01 0.03 0.08 -0.04 3.95 4.01 1m0sA1 SER 119 HB3 -0.01 0.16 0.20 -0.04 3.93 4.24 1m0sA1 SER 120 H -0.02 -0.00 -0.25 -0.55 8.46 7.65 1m0sA1 SER 120 HA -0.01 0.16 0.37 -0.75 4.49 4.25 1m0sA1 SER 120 HB2 -0.01 0.06 0.12 -0.04 3.95 4.08 1m0sA1 SER 120 HB3 -0.01 -0.05 0.09 -0.04 3.93 3.93 1m0sA1 LYS 121 H -0.04 0.36 -0.42 -0.55 8.42 7.76 1m0sA1 LYS 121 HA -0.06 0.19 0.52 -0.75 4.32 4.21 1m0sA1 LYS 121 HB2 -0.06 0.08 -0.09 -0.04 1.87 1.75 1m0sA1 LYS 121 HB3 -0.10 -0.08 -0.19 -0.04 1.79 1.39 1m0sA1 LYS 121 HG2 -0.06 -0.12 0.00 -0.04 1.46 1.24 1m0sA1 LYS 121 HG3 -0.08 -0.11 0.08 -0.04 1.46 1.31 1m0sA1 LYS 121 HD2 -0.16 0.15 0.04 -0.04 1.69 1.69 1m0sA1 LYS 121 HD3 -0.09 0.04 -0.07 -0.04 1.68 1.51 1m0sA1 LYS 121 HE2 -0.09 -0.07 0.13 -0.04 2.99 2.92 1m0sA1 LYS 121 HE3 -0.13 -0.05 0.11 -0.04 2.99 2.88 1m0sA1 GLN 122 H -0.03 0.38 -0.24 -0.55 8.47 8.03 1m0sA1 GLN 122 HA -0.04 0.21 0.72 -0.75 4.36 4.50 1m0sA1 GLN 122 HB2 -0.02 0.08 0.16 -0.04 2.15 2.32 1m0sA1 GLN 122 HB3 -0.02 -0.01 -0.03 -0.04 2.02 1.92 1m0sA1 GLN 122 HG2 -0.03 0.04 -0.09 -0.04 2.40 2.27 1m0sA1 GLN 122 HG3 -0.03 -0.08 -0.08 -0.04 2.39 2.16 1m0sA1 GLN 122 HE21 -0.02 -0.01 -0.08 -0.04 6.97 6.82 1m0sA1 GLN 122 HE22 -0.02 0.03 -0.10 -0.04 7.69 7.55 1m0sA1 VAL 123 H -0.03 0.54 0.28 -0.55 8.24 8.48 1m0sA1 VAL 123 HA -0.01 0.20 0.85 -0.75 4.13 4.42 1m0sA1 VAL 123 HB 0.00 -0.10 0.01 -0.04 2.12 1.99 1m0sA1 VAL 123 HG13 -0.00 0.03 -0.25 -0.04 0.97 0.71 1m0sA1 VAL 123 HG23 -0.01 -0.05 -0.34 -0.04 0.95 0.52 1m0sA1 ASP 124 H -0.00 0.14 0.13 -0.55 8.40 8.12 1m0sA1 ASP 124 HA -0.01 0.16 0.75 -0.75 4.63 4.77 1m0sA1 ASP 124 HB2 -0.00 -0.02 0.12 -0.04 2.71 2.77 1m0sA1 ASP 124 HB3 -0.01 0.03 0.05 -0.04 2.70 2.73 1m0sA1 VAL 125 H 0.00 0.07 -0.00 -0.55 8.24 7.76 1m0sA1 VAL 125 HA -0.01 0.25 0.95 -0.75 4.13 4.57 1m0sA1 VAL 125 HB 0.00 -0.06 0.09 -0.04 2.12 2.11 1m0sA1 VAL 125 HG13 -0.01 0.02 -0.24 -0.04 0.97 0.70 1m0sA1 VAL 125 HG23 -0.01 0.01 -0.14 -0.04 0.95 0.78 1m0sA1 LEU 126 H -0.00 0.25 0.04 -0.55 8.37 8.11 1m0sA1 LEU 126 HA 0.02 0.01 0.30 -0.75 4.35 3.92 1m0sA1 LEU 126 HB2 0.01 0.14 0.08 -0.04 1.64 1.83 1m0sA1 LEU 126 HB3 0.04 0.01 -0.07 -0.04 1.64 1.57 1m0sA1 LEU 126 HG -0.00 0.04 -0.07 -0.04 1.64 1.57 1m0sA1 LEU 126 HD13 0.02 0.00 -0.30 -0.04 0.93 0.61 1m0sA1 LEU 126 HD23 -0.00 -0.00 -0.28 -0.04 0.89 0.57 1m0sA1 GLY 127 H 0.08 0.11 0.14 -0.55 8.43 8.22 1m0sA1 GLY 127 HA2 0.11 0.25 0.40 -0.51 4.01 4.27 1m0sA1 GLY 127 HA3 0.06 0.21 0.59 -0.51 4.01 4.36 1m0sA1 SER 128 H 0.04 0.33 -0.36 -0.55 8.46 7.93 1m0sA1 SER 128 HA 0.04 0.10 0.45 -0.75 4.49 4.33 1m0sA1 SER 128 HB2 0.02 0.01 0.03 -0.04 3.95 3.97 1m0sA1 SER 128 HB3 0.02 -0.01 0.00 -0.04 3.93 3.90 1m0sA1 THR 129 H 0.08 0.00 -0.07 -0.55 8.28 7.75 1m0sA1 THR 129 HA 0.07 0.29 0.95 -0.75 4.39 4.95 1m0sA1 THR 129 HB 0.07 0.03 0.13 -0.04 4.32 4.51 1m0sA1 THR 129 HG23 0.04 0.01 -0.09 -0.04 1.22 1.14 1m0sA1 PHE 130 H 0.16 0.17 -0.33 -0.55 8.34 7.78 1m0sA1 PHE 130 HA 0.01 0.19 0.71 -0.75 4.62 4.78 1m0sA1 PHE 130 HB2 0.00 0.08 -0.42 -0.04 3.15 2.77 1m0sA1 PHE 130 HB3 0.00 -0.14 -0.12 -0.04 3.06 2.76 1m0sA1 PHE 130 HD2 0.00 0.02 -0.14 -0.04 7.28 7.12 1m0sA1 PHE 130 HE2 -0.00 -0.05 -0.07 -0.04 7.38 7.21 1m0sA1 PHE 130 HZ -0.01 -0.16 0.01 -0.04 7.32 7.11 1m0sA1 PRO 131 HA -0.16 0.27 0.49 -0.51 4.44 4.54 1m0sA1 PRO 131 HB2 -0.65 -0.07 -0.48 -0.04 2.28 1.05 1m0sA1 PRO 131 HB3 -0.82 0.00 -0.22 -0.04 2.02 0.95 1m0sA1 PRO 131 HG2 -0.77 -0.04 -0.03 -0.04 2.03 1.15 1m0sA1 PRO 131 HG3 -0.51 0.06 -0.05 -0.04 2.03 1.48 1m0sA1 PRO 131 HD2 -1.09 0.07 0.16 -0.04 3.68 2.78 1m0sA1 PRO 131 HD3 -0.27 0.16 0.03 -0.04 3.65 3.53 1m0sA1 LEU 132 H -0.02 0.46 0.25 -0.55 8.37 8.50 1m0sA1 LEU 132 HA 0.11 0.09 0.42 -0.75 4.35 4.22 1m0sA1 LEU 132 HB2 0.20 0.06 0.09 -0.04 1.64 1.95 1m0sA1 LEU 132 HB3 0.05 0.00 0.15 -0.04 1.64 1.81 1m0sA1 LEU 132 HG 0.06 0.05 -0.46 -0.04 1.64 1.25 1m0sA1 LEU 132 HD13 0.15 -0.04 -0.02 -0.04 0.93 0.98 1m0sA1 LEU 132 HD23 0.15 -0.01 -0.08 -0.04 0.89 0.92 1m0sA1 PRO 133 HA -0.02 0.20 0.69 -0.51 4.44 4.80 1m0sA1 PRO 133 HB2 0.11 -0.07 0.12 -0.04 2.28 2.40 1m0sA1 PRO 133 HB3 0.06 0.05 -0.01 -0.04 2.02 2.08 1m0sA1 PRO 133 HG2 0.27 -0.25 -0.29 -0.04 2.03 1.71 1m0sA1 PRO 133 HG3 0.11 0.14 -0.14 -0.04 2.03 2.10 1m0sA1 PRO 133 HD2 0.18 0.10 0.29 -0.04 3.68 4.21 1m0sA1 PRO 133 HD3 0.24 0.28 0.24 -0.04 3.65 4.36 1m0sA1 VAL 134 H 0.00 0.63 0.37 -0.55 8.24 8.68 1m0sA1 VAL 134 HA 0.03 0.12 1.09 -0.75 4.13 4.62 1m0sA1 VAL 134 HB -0.02 -0.02 0.13 -0.04 2.12 2.17 1m0sA1 VAL 134 HG13 0.00 0.01 -0.17 -0.04 0.97 0.77 1m0sA1 VAL 134 HG23 -0.03 0.01 -0.19 -0.04 0.95 0.70 1m0sA1 GLU 135 H 0.04 0.60 0.30 -0.55 8.60 9.00 1m0sA1 GLU 135 HA 0.04 0.26 0.93 -0.75 4.29 4.76 1m0sA1 GLU 135 HB2 0.05 -0.10 0.05 -0.04 2.09 2.04 1m0sA1 GLU 135 HB3 0.03 -0.12 0.18 -0.04 1.99 2.04 1m0sA1 GLU 135 HG2 0.03 0.02 -0.18 -0.04 2.34 2.17 1m0sA1 GLU 135 HG3 0.04 0.17 -0.02 -0.04 2.34 2.48 1m0sA1 VAL 136 H 0.04 0.68 0.32 -0.55 8.24 8.73 1m0sA1 VAL 136 HA 0.01 0.28 1.13 -0.75 4.13 4.80 1m0sA1 VAL 136 HB 0.03 -0.08 -0.08 -0.04 2.12 1.94 1m0sA1 VAL 136 HG13 0.00 0.10 -0.32 -0.04 0.97 0.71 1m0sA1 VAL 136 HG23 0.01 0.03 -0.38 -0.04 0.95 0.56 1m0sA1 ILE 137 H 0.01 0.62 0.26 -0.55 8.25 8.59 1m0sA1 ILE 137 HA 0.01 0.10 0.49 -0.75 4.18 4.02 1m0sA1 ILE 137 HB -0.00 -0.06 0.16 -0.04 1.89 1.95 1m0sA1 ILE 137 HG12 0.00 0.10 0.04 -0.04 1.49 1.59 1m0sA1 ILE 137 HG13 0.00 0.01 0.03 -0.04 1.21 1.20 1m0sA1 ILE 137 HG23 -0.00 -0.04 -0.01 -0.04 0.93 0.83 1m0sA1 ILE 137 HD13 0.01 0.01 -0.01 -0.04 0.88 0.85 1m0sA1 PRO 138 HA -0.02 0.06 0.44 -0.51 4.44 4.41 1m0sA1 PRO 138 HB2 -0.01 0.01 0.13 -0.04 2.28 2.37 1m0sA1 PRO 138 HB3 -0.02 0.04 0.13 -0.04 2.02 2.13 1m0sA1 PRO 138 HG2 0.01 0.18 0.21 -0.04 2.03 2.38 1m0sA1 PRO 138 HG3 0.02 -0.02 0.25 -0.04 2.03 2.23 1m0sA1 PRO 138 HD2 0.00 0.08 0.25 -0.04 3.68 3.98 1m0sA1 PRO 138 HD3 0.01 0.12 0.35 -0.04 3.65 4.08 1m0sA1 MET 139 H -0.01 0.15 -0.12 -0.55 8.47 7.94 1m0sA1 MET 139 HA -0.03 0.11 0.45 -0.75 4.52 4.30 1m0sA1 MET 139 HB2 -0.02 0.04 0.12 -0.04 2.15 2.25 1m0sA1 MET 139 HB3 -0.01 0.01 0.10 -0.04 2.03 2.09 1m0sA1 MET 139 HG2 -0.01 -0.06 -0.06 -0.04 2.63 2.47 1m0sA1 MET 139 HG3 -0.01 0.04 -0.38 -0.04 2.56 2.17 1m0sA1 MET 139 HE3 -0.01 0.00 -0.03 -0.04 2.10 2.03 1m0sA1 ALA 140 H -0.01 0.38 -0.51 -0.55 8.40 7.71 1m0sA1 ALA 140 HA -0.01 0.13 0.74 -0.75 4.34 4.44 1m0sA1 ALA 140 HB3 -0.01 0.05 0.07 -0.04 1.41 1.48 1m0sA1 ARG 141 H -0.03 0.47 -0.23 -0.55 8.46 8.12 1m0sA1 ARG 141 HA -0.02 0.02 0.26 -0.75 4.34 3.85 1m0sA1 ARG 141 HB2 -0.07 0.06 0.12 -0.04 1.90 1.98 1m0sA1 ARG 141 HB3 -0.08 0.02 0.11 -0.04 1.80 1.81 1m0sA1 ARG 141 HG2 -0.07 -0.01 -0.33 -0.04 1.67 1.22 1m0sA1 ARG 141 HG3 -0.04 -0.05 -0.06 -0.04 1.67 1.49 1m0sA1 ARG 141 HD2 -0.42 -0.02 -0.01 -0.04 3.22 2.73 1m0sA1 ARG 141 HD3 -0.24 0.05 -0.00 -0.04 3.22 2.98 1m0sA1 SER 142 H -0.04 0.18 -0.17 -0.55 8.46 7.89 1m0sA1 SER 142 HA -0.03 0.09 0.44 -0.75 4.49 4.25 1m0sA1 SER 142 HB2 -0.02 0.02 0.07 -0.04 3.95 3.97 1m0sA1 SER 142 HB3 -0.02 0.04 0.01 -0.04 3.93 3.92 1m0sA1 GLN 143 H -0.02 0.16 -0.11 -0.55 8.47 7.95 1m0sA1 GLN 143 HA -0.01 0.06 0.43 -0.75 4.36 4.09 1m0sA1 GLN 143 HB2 -0.01 0.02 0.07 -0.04 2.15 2.19 1m0sA1 GLN 143 HB3 -0.01 -0.01 0.09 -0.04 2.02 2.05 1m0sA1 GLN 143 HG2 -0.01 0.10 0.13 -0.04 2.40 2.57 1m0sA1 GLN 143 HG3 -0.01 0.09 -0.10 -0.04 2.39 2.32 1m0sA1 GLN 143 HE21 -0.01 -0.03 -0.03 -0.04 6.97 6.87 1m0sA1 GLN 143 HE22 -0.01 0.06 -0.03 -0.04 7.69 7.67 1m0sA1 VAL 144 H -0.01 0.57 -0.18 -0.55 8.24 8.06 1m0sA1 VAL 144 HA -0.01 0.07 0.43 -0.75 4.13 3.86 1m0sA1 VAL 144 HB -0.01 0.06 -0.06 -0.04 2.12 2.07 1m0sA1 VAL 144 HG13 -0.02 -0.02 -0.20 -0.04 0.97 0.69 1m0sA1 VAL 144 HG23 -0.01 0.03 -0.16 -0.04 0.95 0.78 1m0sA1 GLY 145 H -0.02 0.46 -0.22 -0.55 8.43 8.11 1m0sA1 GLY 145 HA2 -0.03 -0.03 0.39 -0.51 4.01 3.83 1m0sA1 GLY 145 HA3 -0.01 0.07 0.29 -0.51 4.01 3.85 1m0sA1 ARG 146 H -0.01 0.51 -0.18 -0.55 8.46 8.23 1m0sA1 ARG 146 HA -0.01 0.03 0.43 -0.75 4.34 4.04 1m0sA1 ARG 146 HB2 -0.01 0.11 0.17 -0.04 1.90 2.13 1m0sA1 ARG 146 HB3 -0.01 -0.03 0.01 -0.04 1.80 1.73 1m0sA1 ARG 146 HG2 -0.01 -0.02 0.02 -0.04 1.67 1.62 1m0sA1 ARG 146 HG3 -0.01 0.13 0.01 -0.04 1.67 1.76 1m0sA1 ARG 146 HD2 -0.00 0.00 -0.00 -0.04 3.22 3.17 1m0sA1 ARG 146 HD3 -0.01 -0.03 -0.03 -0.04 3.22 3.12 1m0sA1 LYS 147 H -0.01 0.46 -0.19 -0.55 8.42 8.12 1m0sA1 LYS 147 HA -0.00 0.03 0.48 -0.75 4.32 4.08 1m0sA1 LYS 147 HB2 -0.00 0.02 0.11 -0.04 1.87 1.95 1m0sA1 LYS 147 HB3 -0.01 0.09 0.14 -0.04 1.79 1.96 1m0sA1 LYS 147 HG2 0.00 -0.01 -0.05 -0.04 1.46 1.37 1m0sA1 LYS 147 HG3 0.00 -0.02 -0.24 -0.04 1.46 1.16 1m0sA1 LYS 147 HD2 0.01 -0.02 0.06 -0.04 1.69 1.70 1m0sA1 LYS 147 HD3 0.01 -0.00 0.00 -0.04 1.68 1.64 1m0sA1 LYS 147 HE2 0.02 0.02 -0.06 -0.04 2.99 2.93 1m0sA1 LYS 147 HE3 0.03 -0.01 -0.06 -0.04 2.99 2.90 1m0sA1 LEU 148 H -0.04 0.58 -0.15 -0.55 8.37 8.21 1m0sA1 LEU 148 HA -0.11 0.02 0.40 -0.75 4.35 3.91 1m0sA1 LEU 148 HB2 -0.10 0.12 0.09 -0.04 1.64 1.71 1m0sA1 LEU 148 HB3 -0.24 -0.09 -0.08 -0.04 1.64 1.19 1m0sA1 LEU 148 HG -0.07 0.19 0.01 -0.04 1.64 1.73 1m0sA1 LEU 148 HD13 -0.10 -0.04 -0.16 -0.04 0.93 0.59 1m0sA1 LEU 148 HD23 -0.18 -0.02 -0.07 -0.04 0.89 0.58 1m0sA1 ALA 149 H -0.03 0.46 -0.25 -0.55 8.40 8.03 1m0sA1 ALA 149 HA -0.01 0.39 0.51 -0.75 4.34 4.48 1m0sA1 ALA 149 HB3 -0.01 -0.00 0.12 -0.04 1.41 1.48 1m0sA1 ALA 150 H 0.00 0.50 -0.13 -0.55 8.40 8.23 1m0sA1 ALA 150 HA 0.02 0.00 0.42 -0.75 4.34 4.02 1m0sA1 ALA 150 HB3 0.01 0.01 0.12 -0.04 1.41 1.51 1m0sA1 LEU 151 H 0.04 0.33 -0.46 -0.55 8.37 7.73 1m0sA1 LEU 151 HA 0.10 0.04 0.54 -0.75 4.35 4.28 1m0sA1 LEU 151 HB2 0.09 0.10 0.11 -0.04 1.64 1.90 1m0sA1 LEU 151 HB3 0.34 -0.09 0.10 -0.04 1.64 1.95 1m0sA1 LEU 151 HG 0.05 0.20 0.01 -0.04 1.64 1.86 1m0sA1 LEU 151 HD13 0.11 -0.04 -0.08 -0.04 0.93 0.88 1m0sA1 LEU 151 HD23 0.08 -0.01 -0.02 -0.04 0.89 0.90 1m0sA1 GLY 152 H 0.08 0.50 -0.56 -0.55 8.43 7.90 1m0sA1 GLY 152 HA2 0.08 -0.01 0.30 -0.51 4.01 3.88 1m0sA1 GLY 152 HA3 0.15 0.07 0.77 -0.51 4.01 4.48 1m0sA1 GLY 153 H 0.05 0.40 0.02 -0.55 8.43 8.35 1m0sA1 GLY 153 HA2 0.16 0.37 0.61 -0.51 4.01 4.63 1m0sA1 GLY 153 HA3 -0.22 -0.13 0.15 -0.51 4.01 3.30 1m0sA1 SER 154 H 0.01 0.54 0.05 -0.55 8.46 8.51 1m0sA1 SER 154 HA 0.01 0.20 0.78 -0.75 4.49 4.72 1m0sA1 SER 154 HB2 0.09 -0.15 0.08 -0.04 3.95 3.93 1m0sA1 SER 154 HB3 0.03 -0.01 0.04 -0.04 3.93 3.95 1m0sA1 PRO 155 HA -0.05 0.11 0.41 -0.51 4.44 4.40 1m0sA1 PRO 155 HB2 -0.02 -0.04 -0.10 -0.04 2.28 2.07 1m0sA1 PRO 155 HB3 -0.08 0.00 -0.06 -0.04 2.02 1.83 1m0sA1 PRO 155 HG2 -0.01 -0.01 0.06 -0.04 2.03 2.02 1m0sA1 PRO 155 HG3 -0.04 0.24 0.09 -0.04 2.03 2.28 1m0sA1 PRO 155 HD2 -0.02 0.16 0.07 -0.04 3.68 3.86 1m0sA1 PRO 155 HD3 -0.07 0.13 -0.43 -0.04 3.65 3.24 1m0sA1 GLU 156 H 0.01 0.39 0.25 -0.55 8.60 8.71 1m0sA1 GLU 156 HA 0.06 0.16 0.91 -0.75 4.29 4.67 1m0sA1 GLU 156 HB2 0.12 0.09 -0.07 -0.04 2.09 2.19 1m0sA1 GLU 156 HB3 0.13 -0.02 0.16 -0.04 1.99 2.22 1m0sA1 GLU 156 HG2 0.02 0.05 -0.22 -0.04 2.34 2.15 1m0sA1 GLU 156 HG3 0.04 -0.01 0.08 -0.04 2.34 2.40 1m0sA1 TYR 157 H 0.16 0.17 0.12 -0.55 8.29 8.18 1m0sA1 TYR 157 HA -0.01 0.14 0.70 -0.75 4.56 4.63 1m0sA1 TYR 157 HB2 -0.01 0.01 0.06 -0.04 3.06 3.08 1m0sA1 TYR 157 HB3 -0.00 -0.00 0.14 -0.04 2.98 3.07 1m0sA1 TYR 157 HD2 -0.00 0.01 -0.02 -0.04 7.15 7.10 1m0sA1 TYR 157 HE2 0.00 0.00 0.02 -0.04 6.85 6.83 1m0sA1 ARG 158 H -0.25 0.63 0.38 -0.55 8.46 8.67 1m0sA1 ARG 158 HA -0.26 0.07 0.61 -0.75 4.34 4.01 1m0sA1 ARG 158 HB2 -0.12 0.08 0.15 -0.04 1.90 1.96 1m0sA1 ARG 158 HB3 -0.18 -0.09 0.24 -0.04 1.80 1.74 1m0sA1 ARG 158 HG2 -0.12 0.03 -0.02 -0.04 1.67 1.53 1m0sA1 ARG 158 HG3 -0.10 0.02 0.01 -0.04 1.67 1.57 1m0sA1 ARG 158 HD2 -0.05 -0.06 -0.01 -0.04 3.22 3.06 1m0sA1 ARG 158 HD3 -0.03 0.02 -0.01 -0.04 3.22 3.16 1m0sA1 GLU 159 H -0.35 0.26 0.22 -0.55 8.60 8.18 1m0sA1 GLU 159 HA -0.52 -0.04 0.32 -0.75 4.29 3.30 1m0sA1 GLU 159 HB2 -0.11 0.07 0.19 -0.04 2.09 2.19 1m0sA1 GLU 159 HB3 -0.08 -0.00 0.16 -0.04 1.99 2.02 1m0sA1 GLU 159 HG2 0.01 0.01 0.01 -0.04 2.34 2.33 1m0sA1 GLU 159 HG3 0.03 0.02 -0.14 -0.04 2.34 2.21 1m0sA1 GLY 160 H 0.14 0.12 0.17 -0.55 8.43 8.32 1m0sA1 GLY 160 HA2 0.09 -0.00 0.36 -0.51 4.01 3.95 1m0sA1 GLY 160 HA3 0.02 0.08 0.49 -0.51 4.01 4.09 1m0sA1 VAL 161 H -0.11 0.37 -0.37 -0.55 8.24 7.59 1m0sA1 VAL 161 HA 0.00 0.07 0.56 -0.75 4.13 4.01 1m0sA1 VAL 161 HB -0.08 0.06 0.09 -0.04 2.12 2.14 1m0sA1 VAL 161 HG13 0.00 -0.03 -0.16 -0.04 0.97 0.75 1m0sA1 VAL 161 HG23 -0.05 0.03 -0.11 -0.04 0.95 0.78 1m0sA1 VAL 162 H 0.02 0.23 0.24 -0.55 8.24 8.18 1m0sA1 VAL 162 HA 0.05 0.34 0.85 -0.75 4.13 4.62 1m0sA1 VAL 162 HB 0.03 -0.04 0.09 -0.04 2.12 2.15 1m0sA1 VAL 162 HG13 0.03 0.06 -0.06 -0.04 0.97 0.95 1m0sA1 VAL 162 HG23 0.05 0.03 -0.24 -0.04 0.95 0.75 1m0sA1 THR 163 H 0.04 0.45 0.24 -0.55 8.28 8.46 1m0sA1 THR 163 HA 0.03 0.22 0.77 -0.75 4.39 4.65 1m0sA1 THR 163 HB 0.04 -0.03 0.23 -0.04 4.32 4.52 1m0sA1 THR 163 HG23 0.04 0.08 -0.05 -0.04 1.22 1.25 1m0sA1 ASP 164 H 0.03 0.18 0.23 -0.55 8.40 8.29 1m0sA1 ASP 164 HA 0.02 0.14 0.41 -0.75 4.63 4.45 1m0sA1 ASP 164 HB2 0.03 -0.03 0.12 -0.04 2.71 2.79 1m0sA1 ASP 164 HB3 0.02 0.09 0.09 -0.04 2.70 2.85 1m0sA1 ASN 165 H 0.03 -0.10 -0.55 -0.55 8.53 7.36 1m0sA1 ASN 165 HA 0.02 0.28 0.84 -0.75 4.76 5.14 1m0sA1 ASN 165 HB2 0.02 -0.06 -0.04 -0.04 2.88 2.76 1m0sA1 ASN 165 HB3 0.02 0.10 0.09 -0.04 2.79 2.96 1m0sA1 ASN 165 HD21 0.03 -0.11 -0.01 -0.04 7.03 6.90 1m0sA1 ASN 165 HD22 0.03 0.01 -0.02 -0.04 7.74 7.72 1m0sA1 GLY 166 H 0.02 0.51 -0.15 -0.55 8.43 8.27 1m0sA1 GLY 166 HA2 0.02 0.08 0.29 -0.51 4.01 3.89 1m0sA1 GLY 166 HA3 0.02 0.14 0.54 -0.51 4.01 4.19 1m0sA1 ASN 167 H 0.03 -0.14 -0.04 -0.55 8.53 7.83 1m0sA1 ASN 167 HA 0.03 0.26 0.94 -0.75 4.76 5.24 1m0sA1 ASN 167 HB2 0.03 -0.15 -0.02 -0.04 2.88 2.69 1m0sA1 ASN 167 HB3 0.03 0.22 0.01 -0.04 2.79 3.01 1m0sA1 ASN 167 HD21 0.02 0.11 -0.13 -0.04 7.03 6.98 1m0sA1 ASN 167 HD22 0.02 -0.14 -0.13 -0.04 7.74 7.45 1m0sA1 VAL 168 H 0.05 0.46 0.30 -0.55 8.24 8.50 1m0sA1 VAL 168 HA 0.11 0.33 0.99 -0.75 4.13 4.81 1m0sA1 VAL 168 HB 0.35 -0.00 0.18 -0.04 2.12 2.61 1m0sA1 VAL 168 HG13 0.08 0.03 0.04 -0.04 0.97 1.07 1m0sA1 VAL 168 HG23 0.06 0.03 -0.08 -0.04 0.95 0.91 1m0sA1 ILE 169 H 0.10 0.28 0.24 -0.55 8.25 8.32 1m0sA1 ILE 169 HA 0.05 0.33 1.09 -0.75 4.18 4.89 1m0sA1 ILE 169 HB -0.01 -0.01 0.09 -0.04 1.89 1.92 1m0sA1 ILE 169 HG12 0.04 -0.03 -0.38 -0.04 1.49 1.07 1m0sA1 ILE 169 HG13 0.03 -0.01 -0.09 -0.04 1.21 1.10 1m0sA1 ILE 169 HG23 0.00 -0.01 -0.25 -0.04 0.93 0.63 1m0sA1 ILE 169 HD13 0.04 0.01 -0.12 -0.04 0.88 0.77 1m0sA1 LEU 170 H 0.02 0.68 0.34 -0.55 8.37 8.87 1m0sA1 LEU 170 HA 0.04 0.20 0.78 -0.75 4.35 4.62 1m0sA1 LEU 170 HB2 0.01 0.04 0.08 -0.04 1.64 1.73 1m0sA1 LEU 170 HB3 -0.02 0.01 -0.14 -0.04 1.64 1.44 1m0sA1 LEU 170 HG 0.04 -0.01 -0.22 -0.04 1.64 1.40 1m0sA1 LEU 170 HD13 0.14 -0.01 -0.19 -0.04 0.93 0.83 1m0sA1 LEU 170 HD23 0.00 0.04 -0.14 -0.04 0.89 0.75 1m0sA1 ASP 171 H -0.05 0.68 0.27 -0.55 8.40 8.75 1m0sA1 ASP 171 HA -0.13 0.23 0.71 -0.75 4.63 4.68 1m0sA1 ASP 171 HB2 -0.15 0.04 0.09 -0.04 2.71 2.65 1m0sA1 ASP 171 HB3 -0.36 0.02 -0.18 -0.04 2.70 2.14 1m0sA1 VAL 172 H -0.18 0.61 0.06 -0.55 8.24 8.18 1m0sA1 VAL 172 HA -0.16 0.15 0.67 -0.75 4.13 4.04 1m0sA1 VAL 172 HB -0.26 -0.10 0.14 -0.04 2.12 1.86 1m0sA1 VAL 172 HG13 -0.60 0.04 -0.25 -0.04 0.97 0.12 1m0sA1 VAL 172 HG23 -0.24 0.05 -0.15 -0.04 0.95 0.56 1m0sA1 HIS 173 H 0.01 0.61 0.14 -0.55 8.41 8.62 1m0sA1 HIS 173 HA -0.01 0.05 0.57 -0.75 4.63 4.49 1m0sA1 HIS 173 HB2 -0.02 0.17 0.14 -0.04 3.26 3.51 1m0sA1 HIS 173 HB3 -0.01 -0.04 0.07 -0.04 3.20 3.18 1m0sA1 HIS 173 HD2 -0.05 0.17 0.03 -0.04 6.97 7.07 1m0sA1 HIS 173 HE1 -0.10 -0.01 -0.05 -0.04 7.75 7.55 1m0sA1 ASN 174 H 0.14 0.12 0.10 -0.55 8.53 8.35 1m0sA1 ASN 174 HA 0.09 -0.01 0.31 -0.75 4.76 4.40 1m0sA1 ASN 174 HB2 0.10 0.18 0.08 -0.04 2.88 3.19 1m0sA1 ASN 174 HB3 0.08 0.03 0.17 -0.04 2.79 3.03 1m0sA1 ASN 174 HD21 0.02 -0.02 -0.07 -0.04 7.03 6.92 1m0sA1 ASN 174 HD22 0.05 0.09 -0.14 -0.04 7.74 7.70 1m0sA1 PHE 175 H 0.18 0.11 -0.30 -0.55 8.34 7.78 1m0sA1 PHE 175 HA 0.01 0.25 0.68 -0.75 4.62 4.81 1m0sA1 PHE 175 HB2 0.00 0.07 -0.57 -0.04 3.15 2.61 1m0sA1 PHE 175 HB3 -0.01 -0.05 -0.01 -0.04 3.06 2.95 1m0sA1 PHE 175 HD2 0.01 0.04 -0.17 -0.04 7.28 7.12 1m0sA1 PHE 175 HE2 0.01 0.05 -0.14 -0.04 7.38 7.26 1m0sA1 PHE 175 HZ 0.01 -0.02 -0.06 -0.04 7.32 7.20 1m0sA1 SER 176 H -0.02 0.15 -0.08 -0.55 8.46 7.96 1m0sA1 SER 176 HA -0.01 0.05 0.33 -0.75 4.49 4.09 1m0sA1 SER 176 HB2 -0.05 0.02 0.02 -0.04 3.95 3.90 1m0sA1 SER 176 HB3 -0.04 -0.02 -0.13 -0.04 3.93 3.70 1m0sA1 ILE 177 H -0.06 0.73 0.12 -0.55 8.25 8.50 1m0sA1 ILE 177 HA -0.24 0.19 0.84 -0.75 4.18 4.22 1m0sA1 ILE 177 HB -0.02 -0.07 -0.01 -0.04 1.89 1.75 1m0sA1 ILE 177 HG12 -0.30 0.09 -0.31 -0.04 1.49 0.92 1m0sA1 ILE 177 HG13 -0.03 0.17 -0.22 -0.04 1.21 1.09 1m0sA1 ILE 177 HG23 -0.05 -0.03 -0.25 -0.04 0.93 0.56 1m0sA1 ILE 177 HD13 0.15 -0.04 -0.11 -0.04 0.88 0.83 1m0sA1 LEU 178 H -0.12 0.29 -0.07 -0.55 8.37 7.92 1m0sA1 LEU 178 HA -0.04 0.08 0.44 -0.75 4.35 4.08 1m0sA1 LEU 178 HB2 -0.06 0.02 0.05 -0.04 1.64 1.60 1m0sA1 LEU 178 HB3 -0.04 0.02 0.01 -0.04 1.64 1.60 1m0sA1 LEU 178 HG -0.06 0.01 -0.09 -0.04 1.64 1.45 1m0sA1 LEU 178 HD13 -0.04 0.02 -0.02 -0.04 0.93 0.85 1m0sA1 LEU 178 HD23 -0.03 -0.00 -0.04 -0.04 0.89 0.77 1m0sA1 ASN 179 H -0.07 0.10 -0.32 -0.55 8.53 7.70 1m0sA1 ASN 179 HA -0.02 0.22 0.80 -0.75 4.76 5.00 1m0sA1 ASN 179 HB2 -0.04 0.01 0.13 -0.04 2.88 2.94 1m0sA1 ASN 179 HB3 -0.02 -0.06 0.09 -0.04 2.79 2.75 1m0sA1 ASN 179 HD21 -0.03 0.06 -0.08 -0.04 7.03 6.94 1m0sA1 ASN 179 HD22 -0.04 0.01 -0.04 -0.04 7.74 7.63 1m0sA1 PRO 180 HA 0.00 0.06 0.35 -0.51 4.44 4.35 1m0sA1 PRO 180 HB2 0.00 0.02 -0.01 -0.04 2.28 2.25 1m0sA1 PRO 180 HB3 0.02 0.02 -0.04 -0.04 2.02 1.98 1m0sA1 PRO 180 HG2 -0.01 0.05 0.01 -0.04 2.03 2.04 1m0sA1 PRO 180 HG3 -0.01 0.17 -0.04 -0.04 2.03 2.11 1m0sA1 PRO 180 HD2 -0.01 0.09 0.12 -0.04 3.68 3.84 1m0sA1 PRO 180 HD3 -0.02 0.38 -0.49 -0.04 3.65 3.48 1m0sA1 VAL 181 H -0.00 0.21 -0.11 -0.55 8.24 7.79 1m0sA1 VAL 181 HA -0.00 0.01 0.36 -0.75 4.13 3.74 1m0sA1 VAL 181 HB -0.01 -0.01 0.04 -0.04 2.12 2.10 1m0sA1 VAL 181 HG13 -0.01 0.02 -0.12 -0.04 0.97 0.82 1m0sA1 VAL 181 HG23 -0.01 0.01 -0.11 -0.04 0.95 0.80 1m0sA1 GLU 182 H -0.01 0.08 -0.27 -0.55 8.60 7.85 1m0sA1 GLU 182 HA -0.00 0.08 0.35 -0.75 4.29 3.97 1m0sA1 GLU 182 HB2 -0.01 0.09 0.09 -0.04 2.09 2.22 1m0sA1 GLU 182 HB3 -0.00 0.04 -0.01 -0.04 1.99 1.98 1m0sA1 GLU 182 HG2 -0.01 0.05 0.01 -0.04 2.34 2.35 1m0sA1 GLU 182 HG3 -0.00 0.03 0.00 -0.04 2.34 2.33 1m0sA1 ILE 183 H 0.00 0.44 -0.15 -0.55 8.25 8.00 1m0sA1 ILE 183 HA 0.04 0.08 0.41 -0.75 4.18 3.95 1m0sA1 ILE 183 HB 0.03 0.00 0.04 -0.04 1.89 1.93 1m0sA1 ILE 183 HG12 -0.03 0.26 0.04 -0.04 1.49 1.72 1m0sA1 ILE 183 HG13 -0.11 -0.05 -0.08 -0.04 1.21 0.93 1m0sA1 ILE 183 HG23 0.17 0.00 -0.08 -0.04 0.93 0.98 1m0sA1 ILE 183 HD13 -0.01 0.01 -0.05 -0.04 0.88 0.79 1m0sA1 GLU 184 H 0.02 0.59 -0.12 -0.55 8.60 8.55 1m0sA1 GLU 184 HA 0.03 -0.04 0.36 -0.75 4.29 3.89 1m0sA1 GLU 184 HB2 0.02 -0.03 0.12 -0.04 2.09 2.15 1m0sA1 GLU 184 HB3 -0.00 0.07 0.19 -0.04 1.99 2.21 1m0sA1 GLU 184 HG2 -0.03 0.04 -0.14 -0.04 2.34 2.17 1m0sA1 GLU 184 HG3 -0.03 0.01 0.10 -0.04 2.34 2.39 1m0sA1 LYS 185 H 0.00 0.54 -0.13 -0.55 8.42 8.29 1m0sA1 LYS 185 HA -0.01 0.03 0.36 -0.75 4.32 3.95 1m0sA1 LYS 185 HB2 0.00 0.09 0.10 -0.04 1.87 2.02 1m0sA1 LYS 185 HB3 -0.00 -0.01 -0.04 -0.04 1.79 1.70 1m0sA1 LYS 185 HG2 -0.01 -0.02 0.02 -0.04 1.46 1.41 1m0sA1 LYS 185 HG3 -0.01 0.05 0.06 -0.04 1.46 1.53 1m0sA1 LYS 185 HD2 -0.00 -0.01 -0.05 -0.04 1.69 1.58 1m0sA1 LYS 185 HD3 -0.00 0.01 -0.03 -0.04 1.68 1.61 1m0sA1 LYS 185 HE2 -0.01 0.01 -0.02 -0.04 2.99 2.94 1m0sA1 LYS 185 HE3 -0.01 -0.05 -0.06 -0.04 2.99 2.83 1m0sA1 GLU 186 H 0.02 0.49 -0.17 -0.55 8.60 8.39 1m0sA1 GLU 186 HA 0.01 0.02 0.40 -0.75 4.29 3.97 1m0sA1 GLU 186 HB2 0.02 0.04 0.13 -0.04 2.09 2.24 1m0sA1 GLU 186 HB3 0.04 0.04 0.18 -0.04 1.99 2.21 1m0sA1 GLU 186 HG2 0.04 -0.01 -0.24 -0.04 2.34 2.09 1m0sA1 GLU 186 HG3 0.02 -0.03 0.01 -0.04 2.34 2.30 1m0sA1 LEU 187 H 0.04 0.66 -0.07 -0.55 8.37 8.45 1m0sA1 LEU 187 HA 0.02 0.01 0.40 -0.75 4.35 4.03 1m0sA1 LEU 187 HB2 0.03 0.08 0.07 -0.04 1.64 1.79 1m0sA1 LEU 187 HB3 0.02 -0.09 -0.00 -0.04 1.64 1.53 1m0sA1 LEU 187 HG 0.09 0.17 0.06 -0.04 1.64 1.92 1m0sA1 LEU 187 HD13 0.09 -0.04 -0.06 -0.04 0.93 0.88 1m0sA1 LEU 187 HD23 0.04 -0.01 -0.06 -0.04 0.89 0.82 1m0sA1 ASN 188 H 0.01 0.38 -0.42 -0.55 8.53 7.95 1m0sA1 ASN 188 HA -0.01 -0.01 0.35 -0.75 4.76 4.34 1m0sA1 ASN 188 HB2 -0.01 0.20 0.19 -0.04 2.88 3.22 1m0sA1 ASN 188 HB3 -0.01 -0.06 0.04 -0.04 2.79 2.72 1m0sA1 ASN 188 HD21 -0.05 -0.09 -0.03 -0.04 7.03 6.83 1m0sA1 ASN 188 HD22 -0.03 -0.02 -0.02 -0.04 7.74 7.64 1m0sA1 ASN 189 H 0.01 0.46 -0.49 -0.55 8.53 7.95 1m0sA1 ASN 189 HA -0.00 0.15 0.83 -0.75 4.76 4.99 1m0sA1 ASN 189 HB2 0.00 0.12 0.10 -0.04 2.88 3.06 1m0sA1 ASN 189 HB3 0.00 -0.10 0.15 -0.04 2.79 2.80 1m0sA1 ASN 189 HD21 -0.00 -0.10 -0.07 -0.04 7.03 6.82 1m0sA1 ASN 189 HD22 0.00 0.14 -0.02 -0.04 7.74 7.82 1m0sA1 VAL 190 H 0.00 0.46 -0.26 -0.55 8.24 7.89 1m0sA1 VAL 190 HA 0.00 0.05 0.68 -0.75 4.13 4.11 1m0sA1 VAL 190 HB 0.00 0.11 0.16 -0.04 2.12 2.35 1m0sA1 VAL 190 HG13 -0.00 -0.02 -0.18 -0.04 0.97 0.73 1m0sA1 VAL 190 HG23 0.01 0.03 -0.03 -0.04 0.95 0.92 1m0sA1 ALA 191 H -0.00 0.13 0.15 -0.55 8.40 8.14 1m0sA1 ALA 191 HA -0.00 0.06 0.37 -0.75 4.34 4.02 1m0sA1 ALA 191 HB3 -0.00 0.00 0.09 -0.04 1.41 1.46 1m0sA1 GLY 192 H -0.00 0.19 0.15 -0.55 8.43 8.22 1m0sA1 GLY 192 HA2 -0.00 -0.09 0.35 -0.51 4.01 3.76 1m0sA1 GLY 192 HA3 -0.00 0.17 0.75 -0.51 4.01 4.41 1m0sA1 VAL 193 H -0.00 0.59 -0.23 -0.55 8.24 8.05 1m0sA1 VAL 193 HA 0.00 0.07 0.74 -0.75 4.13 4.19 1m0sA1 VAL 193 HB 0.00 0.27 0.12 -0.04 2.12 2.47 1m0sA1 VAL 193 HG13 0.01 -0.02 -0.35 -0.04 0.97 0.56 1m0sA1 VAL 193 HG23 -0.00 -0.03 -0.10 -0.04 0.95 0.79 1m0sA1 VAL 194 H 0.01 0.65 0.33 -0.55 8.24 8.68 1m0sA1 VAL 194 HA 0.00 0.13 0.63 -0.75 4.13 4.14 1m0sA1 VAL 194 HB 0.02 -0.09 0.01 -0.04 2.12 2.01 1m0sA1 VAL 194 HG13 0.01 -0.01 -0.13 -0.04 0.97 0.79 1m0sA1 VAL 194 HG23 0.01 -0.01 -0.13 -0.04 0.95 0.78 1m0sA1 THR 195 H 0.02 0.29 0.25 -0.55 8.28 8.28 1m0sA1 THR 195 HA -0.01 0.26 0.63 -0.75 4.39 4.51 1m0sA1 THR 195 HB 0.04 -0.22 -0.14 -0.04 4.32 3.95 1m0sA1 THR 195 HG23 -0.02 0.07 -0.16 -0.04 1.22 1.07 1m0sA1 ASN 196 H -0.01 0.29 0.17 -0.55 8.53 8.43 1m0sA1 ASN 196 HA 0.05 0.17 1.07 -0.75 4.76 5.30 1m0sA1 ASN 196 HB2 0.06 -0.00 0.12 -0.04 2.88 3.02 1m0sA1 ASN 196 HB3 0.03 0.07 -0.03 -0.04 2.79 2.81 1m0sA1 ASN 196 HD21 -0.00 0.16 0.11 -0.04 7.03 7.26 1m0sA1 ASN 196 HD22 0.01 0.02 -0.11 -0.04 7.74 7.61 1m0sA1 GLY 197 H 0.11 0.65 0.30 -0.55 8.43 8.94 1m0sA1 GLY 197 HA2 0.35 -0.05 0.37 -0.51 4.01 4.17 1m0sA1 GLY 197 HA3 0.20 0.17 0.53 -0.51 4.01 4.40 1m0sA1 ILE 198 H 0.13 0.08 -0.40 -0.55 8.25 7.51 1m0sA1 ILE 198 HA 0.19 0.25 0.82 -0.75 4.18 4.68 1m0sA1 ILE 198 HB 0.06 -0.02 0.11 -0.04 1.89 2.01 1m0sA1 ILE 198 HG12 0.10 0.02 -0.05 -0.04 1.49 1.52 1m0sA1 ILE 198 HG13 0.13 -0.09 -0.06 -0.04 1.21 1.15 1m0sA1 ILE 198 HG23 0.06 0.00 -0.18 -0.04 0.93 0.77 1m0sA1 ILE 198 HD13 0.09 0.03 -0.09 -0.04 0.88 0.87 1m0sA1 PHE 199 H 0.32 0.69 0.19 -0.55 8.34 8.99 1m0sA1 PHE 199 HA 0.02 0.14 0.76 -0.75 4.62 4.78 1m0sA1 PHE 199 HB2 -0.04 -0.11 0.19 -0.04 3.15 3.15 1m0sA1 PHE 199 HB3 -0.04 0.22 0.13 -0.04 3.06 3.33 1m0sA1 PHE 199 HD2 0.18 0.08 -0.38 -0.04 7.28 7.12 1m0sA1 PHE 199 HE2 0.13 -0.03 -0.24 -0.04 7.38 7.20 1m0sA1 PHE 199 HZ 0.09 -0.05 -0.05 -0.04 7.32 7.27 1m0sA1 ALA 200 H 0.01 0.08 -0.12 -0.55 8.40 7.83 1m0sA1 ALA 200 HA 0.01 0.21 0.78 -0.75 4.34 4.59 1m0sA1 ALA 200 HB3 0.01 0.00 -0.20 -0.04 1.41 1.19 1m0sA1 LEU 201 H -0.02 0.03 0.07 -0.55 8.37 7.90 1m0sA1 LEU 201 HA -0.01 0.06 0.42 -0.75 4.35 4.06 1m0sA1 LEU 201 HB2 -0.04 -0.01 0.07 -0.04 1.64 1.61 1m0sA1 LEU 201 HB3 -0.02 0.09 0.01 -0.04 1.64 1.68 1m0sA1 LEU 201 HG -0.02 -0.11 0.08 -0.04 1.64 1.54 1m0sA1 LEU 201 HD13 -0.03 0.02 -0.01 -0.04 0.93 0.87 1m0sA1 LEU 201 HD23 -0.01 0.01 0.02 -0.04 0.89 0.87 1m0sA1 ARG 202 H -0.01 -0.02 -0.41 -0.55 8.46 7.47 1m0sA1 ARG 202 HA 0.02 0.22 0.65 -0.75 4.34 4.47 1m0sA1 ARG 202 HB2 0.01 0.00 -0.12 -0.04 1.90 1.75 1m0sA1 ARG 202 HB3 0.04 -0.10 0.07 -0.04 1.80 1.76 1m0sA1 ARG 202 HG2 0.07 0.07 -0.02 -0.04 1.67 1.75 1m0sA1 ARG 202 HG3 0.06 0.04 -0.04 -0.04 1.67 1.69 1m0sA1 ARG 202 HD2 0.21 -0.13 -0.17 -0.04 3.22 3.08 1m0sA1 ARG 202 HD3 0.29 0.06 -0.27 -0.04 3.22 3.26 1m0sA1 GLY 203 H -0.02 0.19 -0.17 -0.55 8.43 7.88 1m0sA1 GLY 203 HA2 -0.11 0.08 0.60 -0.51 4.01 4.07 1m0sA1 GLY 203 HA3 -0.09 0.10 0.28 -0.51 4.01 3.79 1m0sA1 ALA 204 H -0.28 0.54 0.25 -0.55 8.40 8.36 1m0sA1 ALA 204 HA -0.47 0.03 0.59 -0.75 4.34 3.73 1m0sA1 ALA 204 HB3 -0.30 -0.00 0.05 -0.04 1.41 1.11 1m0sA1 ASP 205 H 0.05 0.45 0.43 -0.55 8.40 8.78 1m0sA1 ASP 205 HA -0.01 0.15 0.79 -0.75 4.63 4.81 1m0sA1 ASP 205 HB2 0.04 -0.04 0.20 -0.04 2.71 2.87 1m0sA1 ASP 205 HB3 0.02 0.00 0.10 -0.04 2.70 2.78 1m0sA1 VAL 206 H -0.03 0.46 0.36 -0.55 8.24 8.48 1m0sA1 VAL 206 HA -0.05 0.35 0.96 -0.75 4.13 4.64 1m0sA1 VAL 206 HB -0.28 -0.10 0.05 -0.04 2.12 1.76 1m0sA1 VAL 206 HG13 -0.24 -0.01 -0.25 -0.04 0.97 0.42 1m0sA1 VAL 206 HG23 -0.13 -0.01 -0.18 -0.04 0.95 0.59 1m0sA1 VAL 207 H -0.05 0.71 0.29 -0.55 8.24 8.64 1m0sA1 VAL 207 HA -0.07 0.23 1.07 -0.75 4.13 4.61 1m0sA1 VAL 207 HB -0.04 -0.03 0.14 -0.04 2.12 2.15 1m0sA1 VAL 207 HG13 -0.05 -0.02 -0.20 -0.04 0.97 0.65 1m0sA1 VAL 207 HG23 -0.07 0.02 -0.18 -0.04 0.95 0.68 1m0sA1 ILE 208 H -0.07 0.77 0.30 -0.55 8.25 8.70 1m0sA1 ILE 208 HA -0.01 0.26 0.98 -0.75 4.18 4.66 1m0sA1 ILE 208 HB -0.05 -0.08 0.10 -0.04 1.89 1.81 1m0sA1 ILE 208 HG12 0.01 0.02 -0.27 -0.04 1.49 1.20 1m0sA1 ILE 208 HG13 -0.11 -0.01 -0.35 -0.04 1.21 0.70 1m0sA1 ILE 208 HG23 0.02 0.00 -0.21 -0.04 0.93 0.70 1m0sA1 ILE 208 HD13 -0.02 0.00 -0.27 -0.04 0.88 0.55 1m0sA1 VAL 209 H -0.01 0.75 0.25 -0.55 8.24 8.68 1m0sA1 VAL 209 HA -0.02 0.34 1.10 -0.75 4.13 4.79 1m0sA1 VAL 209 HB -0.01 -0.00 0.05 -0.04 2.12 2.12 1m0sA1 VAL 209 HG13 -0.02 0.01 -0.37 -0.04 0.97 0.55 1m0sA1 VAL 209 HG23 -0.03 0.02 -0.24 -0.04 0.95 0.66 1m0sA1 GLY 210 H -0.02 0.59 0.34 -0.55 8.43 8.79 1m0sA1 GLY 210 HA2 0.00 0.05 0.55 -0.51 4.01 4.11 1m0sA1 GLY 210 HA3 -0.00 0.15 0.40 -0.51 4.01 4.05 1m0sA1 THR 211 H 0.00 0.44 0.09 -0.55 8.28 8.26 1m0sA1 THR 211 HA -0.00 0.12 0.87 -0.75 4.39 4.63 1m0sA1 THR 211 HB -0.00 -0.00 0.13 -0.04 4.32 4.40 1m0sA1 THR 211 HG23 -0.00 0.04 -0.22 -0.04 1.22 1.00 1m0sA1 PRO 212 HA 0.00 0.08 0.45 -0.51 4.44 4.47 1m0sA1 PRO 212 HB2 0.00 0.03 0.03 -0.04 2.28 2.30 1m0sA1 PRO 212 HB3 0.00 0.09 0.12 -0.04 2.02 2.19 1m0sA1 PRO 212 HG2 -0.00 0.06 0.08 -0.04 2.03 2.13 1m0sA1 PRO 212 HG3 -0.00 0.09 0.05 -0.04 2.03 2.13 1m0sA1 PRO 212 HD2 -0.00 0.13 0.20 -0.04 3.68 3.97 1m0sA1 PRO 212 HD3 -0.00 0.08 0.20 -0.04 3.65 3.89 1m0sA1 GLU 213 H 0.00 0.07 -0.38 -0.55 8.60 7.75 1m0sA1 GLU 213 HA 0.00 0.18 0.70 -0.75 4.29 4.42 1m0sA1 GLU 213 HB2 0.00 0.04 -0.03 -0.04 2.09 2.05 1m0sA1 GLU 213 HB3 0.00 0.02 0.13 -0.04 1.99 2.10 1m0sA1 GLU 213 HG2 0.00 -0.09 -0.04 -0.04 2.34 2.17 1m0sA1 GLU 213 HG3 0.00 0.02 -0.02 -0.04 2.34 2.30 1m0sA1 GLY 214 H 0.00 0.40 -0.43 -0.55 8.43 7.86 1m0sA1 GLY 214 HA2 0.01 -0.01 0.28 -0.51 4.01 3.77 1m0sA1 GLY 214 HA3 0.01 0.23 0.79 -0.51 4.01 4.53 1m0sA1 ALA 215 H 0.01 0.12 0.10 -0.55 8.40 8.09 1m0sA1 ALA 215 HA 0.01 0.18 0.57 -0.75 4.34 4.34 1m0sA1 ALA 215 HB3 0.02 -0.01 -0.12 -0.04 1.41 1.26 1m0sA1 LYS 216 H 0.00 0.71 0.34 -0.55 8.42 8.92 1m0sA1 LYS 216 HA 0.01 0.18 1.03 -0.75 4.32 4.78 1m0sA1 LYS 216 HB2 0.00 -0.02 0.11 -0.04 1.87 1.93 1m0sA1 LYS 216 HB3 0.00 0.02 -0.05 -0.04 1.79 1.72 1m0sA1 LYS 216 HG2 0.01 0.01 -0.06 -0.04 1.46 1.37 1m0sA1 LYS 216 HG3 0.01 0.09 -0.54 -0.04 1.46 0.98 1m0sA1 LYS 216 HD2 -0.00 -0.04 -0.09 -0.04 1.69 1.52 1m0sA1 LYS 216 HD3 0.00 -0.02 -0.07 -0.04 1.68 1.55 1m0sA1 LYS 216 HE2 0.00 0.02 -0.10 -0.04 2.99 2.87 1m0sA1 LYS 216 HE3 0.00 0.09 -0.29 -0.04 2.99 2.76 1m0sA1 VAL 217 H 0.03 0.19 0.12 -0.55 8.24 8.03 1m0sA1 VAL 217 HA 0.02 0.26 0.97 -0.75 4.13 4.63 1m0sA1 VAL 217 HB 0.06 -0.02 0.07 -0.04 2.12 2.19 1m0sA1 VAL 217 HG13 0.12 -0.01 -0.28 -0.04 0.97 0.77 1m0sA1 VAL 217 HG23 0.09 0.01 -0.13 -0.04 0.95 0.88 1m0sA1 ILE 218 H -0.00 0.78 0.30 -0.55 8.25 8.78 1m0sA1 ILE 218 HA 0.01 0.08 0.78 -0.75 4.18 4.29 1m0sA1 ILE 218 HB -0.02 -0.05 0.27 -0.04 1.89 2.05 1m0sA1 ILE 218 HG12 -0.01 0.01 -0.12 -0.04 1.49 1.34 1m0sA1 ILE 218 HG13 -0.01 0.01 -0.26 -0.04 1.21 0.92 1m0sA1 ILE 218 HG23 -0.01 0.02 -0.04 -0.04 0.93 0.86 1m0sA1 ILE 218 HD13 -0.02 -0.02 -0.07 -0.04 0.88 0.73 1m0sA1 ASP 219 H 0.02 0.14 -0.04 -0.55 8.40 7.97 1m0sA1 ASP 219 HA 0.01 0.29 0.83 -0.75 4.63 5.02 1m0sA1 ASP 219 HB2 0.10 -0.04 -0.21 -0.04 2.71 2.51 1m0sA1 ASP 219 HB3 0.06 0.02 0.01 -0.04 2.70 2.75