============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 9 rings ring int. center anis. iso. HIS 13 0.900 -9.365 -11.364 7.155 -99.200 -91.000 TYR 17 0.840 -2.223 -2.145 10.736 -99.200 -91.000 HIS 23 0.900 -4.080 11.139 5.874 -99.200 -91.000 PHE 32 1.000 1.222 -0.077 2.545 -99.200 -91.000 TYR 70 0.840 1.474 5.459 -1.389 -99.200 -91.000 TYR 78 0.840 -0.779 8.369 -6.016 -99.200 -91.000 PHE 84 1.000 -2.332 -14.982 0.840 -99.200 -91.000 HIS 88 0.900 -8.394 -7.694 -6.324 -99.200 -91.000 PHE 94 1.000 -7.356 -1.584 1.885 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2d7oA19 GLY 1 HA2 0.00 -0.05 0.14 -0.51 4.01 3.59 2d7oA19 GLY 1 HA3 0.00 -0.06 0.21 -0.51 4.01 3.65 2d7oA19 SER 2 H 0.00 0.06 0.11 -0.55 8.46 8.08 2d7oA19 SER 2 HA 0.00 0.17 0.79 -0.75 4.49 4.70 2d7oA19 SER 2 HB2 0.00 -0.04 0.09 -0.04 3.95 3.97 2d7oA19 SER 2 HB3 0.00 0.03 -0.02 -0.04 3.93 3.90 2d7oA19 SER 3 H 0.00 0.24 0.19 -0.55 8.46 8.35 2d7oA19 SER 3 HA 0.00 0.10 0.71 -0.75 4.49 4.55 2d7oA19 SER 3 HB2 0.00 -0.06 0.03 -0.04 3.95 3.88 2d7oA19 SER 3 HB3 0.00 0.12 -0.23 -0.04 3.93 3.78 2d7oA19 GLY 4 H 0.00 0.11 0.04 -0.55 8.43 8.03 2d7oA19 GLY 4 HA2 0.00 -0.02 0.36 -0.51 4.01 3.85 2d7oA19 GLY 4 HA3 0.00 0.24 0.90 -0.51 4.01 4.65 2d7oA19 SER 5 H 0.00 0.13 0.10 -0.55 8.46 8.14 2d7oA19 SER 5 HA 0.00 0.27 0.91 -0.75 4.49 4.92 2d7oA19 SER 5 HB2 0.00 -0.04 0.13 -0.04 3.95 4.00 2d7oA19 SER 5 HB3 0.00 0.03 0.25 -0.04 3.93 4.17 2d7oA19 SER 6 H 0.00 0.26 -0.17 -0.55 8.46 8.00 2d7oA19 SER 6 HA 0.00 0.15 0.52 -0.75 4.49 4.41 2d7oA19 SER 6 HB2 0.00 -0.06 0.11 -0.04 3.95 3.97 2d7oA19 SER 6 HB3 0.00 0.11 -0.20 -0.04 3.93 3.80 2d7oA19 GLY 7 H 0.00 0.13 -0.00 -0.55 8.43 8.01 2d7oA19 GLY 7 HA2 0.00 0.02 0.33 -0.51 4.01 3.85 2d7oA19 GLY 7 HA3 0.00 0.15 0.57 -0.51 4.01 4.22 2d7oA19 ALA 8 H 0.00 0.24 0.13 -0.55 8.40 8.23 2d7oA19 ALA 8 HA -0.00 0.12 0.66 -0.75 4.34 4.36 2d7oA19 ALA 8 HB3 -0.00 0.02 -0.10 -0.04 1.41 1.29 2d7oA19 ILE 9 H -0.01 0.16 0.11 -0.55 8.25 7.97 2d7oA19 ILE 9 HA 0.00 0.12 0.72 -0.75 4.18 4.27 2d7oA19 ILE 9 HB -0.01 0.00 0.15 -0.04 1.89 1.99 2d7oA19 ILE 9 HG12 -0.00 -0.05 -0.02 -0.04 1.49 1.38 2d7oA19 ILE 9 HG13 -0.00 0.03 0.00 -0.04 1.21 1.20 2d7oA19 ILE 9 HG23 0.00 -0.00 -0.07 -0.04 0.93 0.82 2d7oA19 ILE 9 HD13 0.00 0.03 -0.09 -0.04 0.88 0.78 2d7oA19 ASN 10 H 0.01 0.25 0.08 -0.55 8.53 8.32 2d7oA19 ASN 10 HA 0.00 -0.01 0.43 -0.75 4.76 4.44 2d7oA19 ASN 10 HB2 -0.01 0.11 -0.46 -0.04 2.88 2.47 2d7oA19 ASN 10 HB3 0.00 0.03 -0.13 -0.04 2.79 2.65 2d7oA19 ASN 10 HD21 -0.03 0.14 0.14 -0.04 7.03 7.24 2d7oA19 ASN 10 HD22 -0.07 -0.00 -0.04 -0.04 7.74 7.58 2d7oA19 SER 11 H 0.02 0.12 0.10 -0.55 8.46 8.16 2d7oA19 SER 11 HA 0.03 0.14 0.61 -0.75 4.49 4.52 2d7oA19 SER 11 HB2 0.03 -0.02 0.09 -0.04 3.95 4.01 2d7oA19 SER 11 HB3 0.04 -0.02 0.17 -0.04 3.93 4.07 2d7oA19 ARG 12 H 0.05 0.09 0.06 -0.55 8.46 8.10 2d7oA19 ARG 12 HA 0.00 0.12 0.28 -0.75 4.34 3.99 2d7oA19 ARG 12 HB2 0.01 -0.01 0.02 -0.04 1.90 1.88 2d7oA19 ARG 12 HB3 0.09 0.29 -0.04 -0.04 1.80 2.10 2d7oA19 ARG 12 HG2 0.06 -0.15 -0.08 -0.04 1.67 1.45 2d7oA19 ARG 12 HG3 0.06 0.00 -0.16 -0.04 1.67 1.53 2d7oA19 ARG 12 HD2 0.15 0.06 -0.07 -0.04 3.22 3.33 2d7oA19 ARG 12 HD3 0.09 0.02 -0.15 -0.04 3.22 3.13 2d7oA19 HIS 13 H -0.10 0.24 0.07 -0.55 8.41 8.08 2d7oA19 HIS 13 HA -0.07 0.10 0.47 -0.75 4.63 4.38 2d7oA19 HIS 13 HB2 -0.03 0.09 -0.36 -0.04 3.26 2.92 2d7oA19 HIS 13 HB3 -0.04 -0.07 -0.11 -0.04 3.20 2.94 2d7oA19 HIS 13 HD2 -0.00 0.06 0.13 -0.04 6.97 7.12 2d7oA19 HIS 13 HE1 0.03 0.02 -0.01 -0.04 7.75 7.75 2d7oA19 VAL 14 H -0.50 0.29 0.19 -0.55 8.24 7.67 2d7oA19 VAL 14 HA -0.04 0.21 0.79 -0.75 4.13 4.34 2d7oA19 VAL 14 HB -0.16 -0.02 -0.02 -0.04 2.12 1.88 2d7oA19 VAL 14 HG13 -0.01 0.05 -0.16 -0.04 0.97 0.81 2d7oA19 VAL 14 HG23 -0.47 -0.03 -0.29 -0.04 0.95 0.12 2d7oA19 SER 15 H 0.06 0.29 0.22 -0.55 8.46 8.49 2d7oA19 SER 15 HA 0.14 0.12 0.64 -0.75 4.49 4.64 2d7oA19 SER 15 HB2 0.16 -0.09 -0.02 -0.04 3.95 3.96 2d7oA19 SER 15 HB3 0.15 0.08 -0.02 -0.04 3.93 4.10 2d7oA19 ALA 16 H 0.04 0.21 0.14 -0.55 8.40 8.24 2d7oA19 ALA 16 HA 0.02 0.12 1.12 -0.75 4.34 4.84 2d7oA19 ALA 16 HB3 -0.02 -0.01 -0.00 -0.04 1.41 1.34 2d7oA19 TYR 17 H -0.26 0.77 0.42 -0.55 8.29 8.68 2d7oA19 TYR 17 HA -0.15 0.15 0.74 -0.75 4.56 4.55 2d7oA19 TYR 17 HB2 -0.03 -0.00 0.07 -0.04 3.06 3.05 2d7oA19 TYR 17 HB3 -0.05 0.10 -0.18 -0.04 2.98 2.81 2d7oA19 TYR 17 HD2 -0.00 0.03 -0.19 -0.04 7.15 6.95 2d7oA19 TYR 17 HE2 0.00 -0.01 -0.03 -0.04 6.85 6.77 2d7oA19 GLY 18 H 0.05 0.31 0.23 -0.55 8.43 8.48 2d7oA19 GLY 18 HA2 0.07 0.10 0.43 -0.51 4.01 4.09 2d7oA19 GLY 18 HA3 0.04 0.05 0.71 -0.51 4.01 4.30 2d7oA19 PRO 19 HA -0.11 0.09 0.54 -0.51 4.44 4.45 2d7oA19 PRO 19 HB2 -0.17 0.10 0.06 -0.04 2.28 2.23 2d7oA19 PRO 19 HB3 -0.07 0.02 0.16 -0.04 2.02 2.08 2d7oA19 PRO 19 HG2 -0.06 0.09 0.29 -0.04 2.03 2.31 2d7oA19 PRO 19 HG3 -0.04 0.04 0.16 -0.04 2.03 2.15 2d7oA19 PRO 19 HD2 0.00 0.30 0.45 -0.04 3.68 4.39 2d7oA19 PRO 19 HD3 0.01 0.10 0.26 -0.04 3.65 3.97 2d7oA19 GLY 20 H -0.05 0.37 0.05 -0.55 8.43 8.25 2d7oA19 GLY 20 HA2 -0.14 0.31 0.48 -0.51 4.01 4.14 2d7oA19 GLY 20 HA3 -0.09 -0.06 0.12 -0.51 4.01 3.47 2d7oA19 LEU 21 H -0.06 -0.03 -0.59 -0.55 8.37 7.15 2d7oA19 LEU 21 HA -0.11 0.10 0.32 -0.75 4.35 3.91 2d7oA19 LEU 21 HB2 -0.15 0.02 -0.02 -0.04 1.64 1.45 2d7oA19 LEU 21 HB3 -0.28 0.06 -0.11 -0.04 1.64 1.28 2d7oA19 LEU 21 HG -0.41 -0.08 -0.25 -0.04 1.64 0.86 2d7oA19 LEU 21 HD13 -0.30 -0.03 -0.33 -0.04 0.93 0.23 2d7oA19 LEU 21 HD23 -0.83 0.02 -0.16 -0.04 0.89 -0.13 2d7oA19 SER 22 H -0.04 0.19 -0.17 -0.55 8.46 7.89 2d7oA19 SER 22 HA 0.08 0.08 0.56 -0.75 4.49 4.45 2d7oA19 SER 22 HB2 0.07 -0.05 0.16 -0.04 3.95 4.08 2d7oA19 SER 22 HB3 0.08 0.06 0.22 -0.04 3.93 4.25 2d7oA19 HIS 23 H -0.13 0.68 0.10 -0.55 8.41 8.52 2d7oA19 HIS 23 HA 0.06 0.06 0.54 -0.75 4.63 4.53 2d7oA19 HIS 23 HB2 0.03 -0.05 0.25 -0.04 3.26 3.46 2d7oA19 HIS 23 HB3 0.03 0.13 -0.01 -0.04 3.20 3.32 2d7oA19 HIS 23 HD2 0.01 -0.01 -0.13 -0.04 6.97 6.80 2d7oA19 HIS 23 HE1 0.01 -0.05 -0.01 -0.04 7.75 7.66 2d7oA19 GLY 24 H 0.18 0.45 0.42 -0.55 8.43 8.93 2d7oA19 GLY 24 HA2 -0.04 0.01 0.40 -0.51 4.01 3.87 2d7oA19 GLY 24 HA3 -0.04 0.07 0.45 -0.51 4.01 3.98 2d7oA19 MET 25 H -0.03 0.26 0.20 -0.55 8.47 8.35 2d7oA19 MET 25 HA 0.05 0.15 0.98 -0.75 4.52 4.94 2d7oA19 MET 25 HB2 0.01 -0.00 -0.02 -0.04 2.15 2.09 2d7oA19 MET 25 HB3 0.02 0.07 0.06 -0.04 2.03 2.14 2d7oA19 MET 25 HG2 0.05 -0.01 -0.06 -0.04 2.63 2.57 2d7oA19 MET 25 HG3 0.06 -0.11 -0.69 -0.04 2.56 1.79 2d7oA19 MET 25 HE3 0.02 0.01 -0.05 -0.04 2.10 2.04 2d7oA19 VAL 26 H 0.04 0.69 0.25 -0.55 8.24 8.67 2d7oA19 VAL 26 HA 0.03 0.00 0.21 -0.75 4.13 3.62 2d7oA19 VAL 26 HB 0.04 -0.05 0.02 -0.04 2.12 2.09 2d7oA19 VAL 26 HG13 0.05 0.01 -0.32 -0.04 0.97 0.67 2d7oA19 VAL 26 HG23 0.08 0.02 -0.37 -0.04 0.95 0.63 2d7oA19 ASN 27 H 0.02 0.36 0.08 -0.55 8.53 8.45 2d7oA19 ASN 27 HA 0.00 0.04 0.30 -0.75 4.76 4.35 2d7oA19 ASN 27 HB2 0.00 0.12 0.22 -0.04 2.88 3.18 2d7oA19 ASN 27 HB3 0.00 -0.05 0.14 -0.04 2.79 2.84 2d7oA19 ASN 27 HD21 0.02 0.01 -0.01 -0.04 7.03 7.01 2d7oA19 ASN 27 HD22 0.02 -0.01 -0.07 -0.04 7.74 7.65 2d7oA19 LYS 28 H -0.04 0.18 -0.15 -0.55 8.42 7.85 2d7oA19 LYS 28 HA -0.05 0.16 0.78 -0.75 4.32 4.45 2d7oA19 LYS 28 HB2 -0.06 0.15 0.04 -0.04 1.87 1.96 2d7oA19 LYS 28 HB3 -0.07 -0.05 -0.07 -0.04 1.79 1.56 2d7oA19 LYS 28 HG2 -0.02 0.12 -0.84 -0.04 1.46 0.69 2d7oA19 LYS 28 HG3 -0.02 -0.09 -0.21 -0.04 1.46 1.11 2d7oA19 LYS 28 HD2 -0.02 -0.06 -0.06 -0.04 1.69 1.51 2d7oA19 LYS 28 HD3 -0.03 -0.06 -0.03 -0.04 1.68 1.52 2d7oA19 LYS 28 HE2 -0.03 -0.02 0.17 -0.04 2.99 3.07 2d7oA19 LYS 28 HE3 -0.02 0.23 0.09 -0.04 2.99 3.25 2d7oA19 PRO 29 HA -0.19 0.16 0.10 -0.51 4.44 4.00 2d7oA19 PRO 29 HB2 -0.10 -0.03 -0.11 -0.04 2.28 2.00 2d7oA19 PRO 29 HB3 -0.07 0.02 -0.11 -0.04 2.02 1.82 2d7oA19 PRO 29 HG2 -0.08 -0.00 0.10 -0.04 2.03 2.01 2d7oA19 PRO 29 HG3 -0.05 0.04 0.02 -0.04 2.03 1.99 2d7oA19 PRO 29 HD2 -0.06 0.11 0.17 -0.04 3.68 3.86 2d7oA19 PRO 29 HD3 -0.05 0.15 0.03 -0.04 3.65 3.74 2d7oA19 ALA 30 H -0.67 0.75 0.41 -0.55 8.40 8.35 2d7oA19 ALA 30 HA -0.28 0.01 0.53 -0.75 4.34 3.85 2d7oA19 ALA 30 HB3 -0.96 0.04 0.17 -0.04 1.41 0.62 2d7oA19 THR 31 H -0.12 0.18 0.33 -0.55 8.28 8.12 2d7oA19 THR 31 HA -0.07 0.31 0.93 -0.75 4.39 4.81 2d7oA19 THR 31 HB -0.11 -0.00 0.06 -0.04 4.32 4.23 2d7oA19 THR 31 HG23 -0.09 0.01 -0.05 -0.04 1.22 1.05 2d7oA19 PHE 32 H -0.32 0.57 0.38 -0.55 8.34 8.43 2d7oA19 PHE 32 HA -0.14 0.07 0.76 -0.75 4.62 4.55 2d7oA19 PHE 32 HB2 -0.16 0.05 -0.18 -0.04 3.15 2.82 2d7oA19 PHE 32 HB3 -0.09 -0.10 -0.34 -0.04 3.06 2.49 2d7oA19 PHE 32 HD2 -0.08 0.08 -0.34 -0.04 7.28 6.89 2d7oA19 PHE 32 HE2 0.05 -0.02 -0.24 -0.04 7.38 7.12 2d7oA19 PHE 32 HZ 0.04 0.00 -0.18 -0.04 7.32 7.13 2d7oA19 THR 33 H -0.24 0.69 0.42 -0.55 8.28 8.60 2d7oA19 THR 33 HA -0.31 0.19 1.01 -0.75 4.39 4.52 2d7oA19 THR 33 HB -0.95 0.11 0.21 -0.04 4.32 3.65 2d7oA19 THR 33 HG23 -0.28 -0.04 -0.19 -0.04 1.22 0.67 2d7oA19 ILE 34 H -0.18 0.33 0.30 -0.55 8.25 8.15 2d7oA19 ILE 34 HA -0.00 0.14 1.01 -0.75 4.18 4.57 2d7oA19 ILE 34 HB -0.04 -0.06 0.19 -0.04 1.89 1.93 2d7oA19 ILE 34 HG12 0.32 0.01 -0.17 -0.04 1.49 1.60 2d7oA19 ILE 34 HG13 -0.15 0.04 -0.25 -0.04 1.21 0.81 2d7oA19 ILE 34 HG23 0.06 0.02 -0.29 -0.04 0.93 0.67 2d7oA19 ILE 34 HD13 0.11 0.00 -0.15 -0.04 0.88 0.80 2d7oA19 VAL 35 H 0.06 0.61 0.20 -0.55 8.24 8.56 2d7oA19 VAL 35 HA 0.07 0.05 0.59 -0.75 4.13 4.09 2d7oA19 VAL 35 HB 0.11 -0.17 0.42 -0.04 2.12 2.43 2d7oA19 VAL 35 HG13 0.07 -0.03 0.02 -0.04 0.97 0.99 2d7oA19 VAL 35 HG23 0.28 0.02 0.11 -0.04 0.95 1.32 2d7oA19 THR 36 H 0.01 0.33 0.30 -0.55 8.28 8.38 2d7oA19 THR 36 HA -0.04 0.20 0.80 -0.75 4.39 4.60 2d7oA19 THR 36 HB 0.03 0.01 0.01 -0.04 4.32 4.33 2d7oA19 THR 36 HG23 0.03 0.04 -0.34 -0.04 1.22 0.90 2d7oA19 LYS 37 H 0.01 0.09 -0.04 -0.55 8.42 7.93 2d7oA19 LYS 37 HA 0.01 0.04 0.63 -0.75 4.32 4.25 2d7oA19 LYS 37 HB2 0.02 0.17 0.29 -0.04 1.87 2.30 2d7oA19 LYS 37 HB3 0.02 -0.10 0.21 -0.04 1.79 1.88 2d7oA19 LYS 37 HG2 0.01 -0.02 -0.15 -0.04 1.46 1.26 2d7oA19 LYS 37 HG3 0.01 0.03 -0.03 -0.04 1.46 1.43 2d7oA19 LYS 37 HD2 0.01 0.02 0.09 -0.04 1.69 1.78 2d7oA19 LYS 37 HD3 0.01 -0.03 0.02 -0.04 1.68 1.64 2d7oA19 LYS 37 HE2 0.01 0.04 0.05 -0.04 2.99 3.05 2d7oA19 LYS 37 HE3 0.01 0.01 0.04 -0.04 2.99 3.00 2d7oA19 ASP 38 H 0.00 0.05 0.03 -0.55 8.40 7.94 2d7oA19 ASP 38 HA 0.01 0.17 0.46 -0.75 4.63 4.51 2d7oA19 ASP 38 HB2 0.01 0.08 -0.06 -0.04 2.71 2.69 2d7oA19 ASP 38 HB3 0.01 -0.04 0.05 -0.04 2.70 2.67 2d7oA19 ALA 39 H -0.07 0.05 -0.11 -0.55 8.40 7.73 2d7oA19 ALA 39 HA -0.23 -0.11 0.32 -0.75 4.34 3.57 2d7oA19 ALA 39 HB3 -0.49 -0.01 -0.05 -0.04 1.41 0.83 2d7oA19 GLY 40 H 0.02 -0.03 -1.00 -0.55 8.43 6.88 2d7oA19 GLY 40 HA2 0.06 -0.05 0.28 -0.51 4.01 3.79 2d7oA19 GLY 40 HA3 0.09 0.16 0.36 -0.51 4.01 4.11 2d7oA19 GLU 41 H 0.07 0.07 0.08 -0.55 8.60 8.27 2d7oA19 GLU 41 HA 0.09 -0.10 0.31 -0.75 4.29 3.84 2d7oA19 GLU 41 HB2 0.03 0.03 0.04 -0.04 2.09 2.15 2d7oA19 GLU 41 HB3 0.04 -0.03 0.14 -0.04 1.99 2.09 2d7oA19 GLU 41 HG2 0.04 -0.03 0.09 -0.04 2.34 2.40 2d7oA19 GLU 41 HG3 0.03 0.06 0.00 -0.04 2.34 2.39 2d7oA19 GLY 42 H 0.07 -0.02 0.06 -0.55 8.43 8.00 2d7oA19 GLY 42 HA2 -0.09 0.16 0.60 -0.51 4.01 4.18 2d7oA19 GLY 42 HA3 -0.29 0.04 0.35 -0.51 4.01 3.60 2d7oA19 GLY 43 H -0.62 0.18 -0.00 -0.55 8.43 7.43 2d7oA19 GLY 43 HA2 -0.10 0.25 0.90 -0.51 4.01 4.55 2d7oA19 GLY 43 HA3 -0.17 0.00 0.36 -0.51 4.01 3.69 2d7oA19 LEU 44 H -0.01 0.11 -0.06 -0.55 8.37 7.86 2d7oA19 LEU 44 HA 0.08 0.32 0.72 -0.75 4.35 4.71 2d7oA19 LEU 44 HB2 0.24 -0.04 0.02 -0.04 1.64 1.81 2d7oA19 LEU 44 HB3 0.08 -0.02 -0.01 -0.04 1.64 1.65 2d7oA19 LEU 44 HG 0.09 0.06 -0.11 -0.04 1.64 1.63 2d7oA19 LEU 44 HD13 0.21 0.00 -0.14 -0.04 0.93 0.96 2d7oA19 LEU 44 HD23 0.09 -0.01 -0.16 -0.04 0.89 0.77 2d7oA19 SER 45 H 0.04 0.47 0.34 -0.55 8.46 8.75 2d7oA19 SER 45 HA 0.01 0.19 0.95 -0.75 4.49 4.88 2d7oA19 SER 45 HB2 -0.01 0.06 -0.01 -0.04 3.95 3.95 2d7oA19 SER 45 HB3 -0.02 0.04 -0.09 -0.04 3.93 3.81 2d7oA19 LEU 46 H 0.03 0.22 0.13 -0.55 8.37 8.21 2d7oA19 LEU 46 HA 0.06 0.30 1.04 -0.75 4.35 4.99 2d7oA19 LEU 46 HB2 0.05 -0.00 0.06 -0.04 1.64 1.71 2d7oA19 LEU 46 HB3 0.09 0.02 -0.08 -0.04 1.64 1.62 2d7oA19 LEU 46 HG 0.08 -0.05 -0.35 -0.04 1.64 1.27 2d7oA19 LEU 46 HD13 0.07 0.00 -0.11 -0.04 0.93 0.84 2d7oA19 LEU 46 HD23 0.19 0.00 -0.09 -0.04 0.89 0.95 2d7oA19 ALA 47 H 0.04 0.39 0.20 -0.55 8.40 8.48 2d7oA19 ALA 47 HA 0.03 0.09 0.63 -0.75 4.34 4.33 2d7oA19 ALA 47 HB3 0.02 0.00 -0.12 -0.04 1.41 1.27 2d7oA19 VAL 48 H 0.03 0.19 0.16 -0.55 8.24 8.07 2d7oA19 VAL 48 HA -0.02 0.43 1.12 -0.75 4.13 4.91 2d7oA19 VAL 48 HB 0.03 0.03 0.15 -0.04 2.12 2.29 2d7oA19 VAL 48 HG13 -0.00 -0.02 -0.17 -0.04 0.97 0.74 2d7oA19 VAL 48 HG23 -0.09 0.00 -0.17 -0.04 0.95 0.65 2d7oA19 GLU 49 H -0.01 0.77 0.32 -0.55 8.60 9.14 2d7oA19 GLU 49 HA -0.02 0.15 0.99 -0.75 4.29 4.65 2d7oA19 GLU 49 HB2 -0.01 -0.00 0.17 -0.04 2.09 2.20 2d7oA19 GLU 49 HB3 -0.03 0.04 0.04 -0.04 1.99 2.01 2d7oA19 GLU 49 HG2 -0.00 0.07 -0.06 -0.04 2.34 2.30 2d7oA19 GLU 49 HG3 0.00 -0.04 -0.25 -0.04 2.34 2.01 2d7oA19 GLY 50 H -0.10 0.19 0.01 -0.55 8.43 7.97 2d7oA19 GLY 50 HA2 -0.26 0.33 0.81 -0.51 4.01 4.38 2d7oA19 GLY 50 HA3 -0.76 0.02 0.31 -0.51 4.01 3.06 2d7oA19 PRO 51 HA -0.13 0.10 0.38 -0.51 4.44 4.28 2d7oA19 PRO 51 HB2 -0.08 0.00 -0.05 -0.04 2.28 2.11 2d7oA19 PRO 51 HB3 -0.12 0.03 0.05 -0.04 2.02 1.93 2d7oA19 PRO 51 HG2 -0.30 0.08 -0.18 -0.04 2.03 1.59 2d7oA19 PRO 51 HG3 -0.20 0.03 -0.42 -0.04 2.03 1.40 2d7oA19 PRO 51 HD2 -1.92 0.07 -0.02 -0.04 3.68 1.77 2d7oA19 PRO 51 HD3 -0.52 0.18 -0.07 -0.04 3.65 3.20 2d7oA19 SER 52 H -0.23 0.06 -0.71 -0.55 8.46 7.03 2d7oA19 SER 52 HA -0.00 0.10 0.39 -0.75 4.49 4.22 2d7oA19 SER 52 HB2 0.04 0.23 -0.27 -0.04 3.95 3.91 2d7oA19 SER 52 HB3 0.15 -0.26 -0.12 -0.04 3.93 3.65 2d7oA19 LYS 53 H 0.04 0.16 0.08 -0.55 8.42 8.14 2d7oA19 LYS 53 HA 0.06 0.08 0.48 -0.75 4.32 4.20 2d7oA19 LYS 53 HB2 0.03 0.01 0.13 -0.04 1.87 1.99 2d7oA19 LYS 53 HB3 0.04 -0.00 0.16 -0.04 1.79 1.94 2d7oA19 LYS 53 HG2 0.05 0.01 -0.24 -0.04 1.46 1.23 2d7oA19 LYS 53 HG3 0.03 0.05 0.03 -0.04 1.46 1.53 2d7oA19 LYS 53 HD2 0.02 0.01 -0.01 -0.04 1.69 1.67 2d7oA19 LYS 53 HD3 0.02 -0.00 0.01 -0.04 1.68 1.67 2d7oA19 LYS 53 HE2 0.03 -0.02 -0.10 -0.04 2.99 2.87 2d7oA19 LYS 53 HE3 0.02 0.00 -0.02 -0.04 2.99 2.96 2d7oA19 ALA 54 H 0.13 0.19 0.19 -0.55 8.40 8.36 2d7oA19 ALA 54 HA 0.11 0.25 0.80 -0.75 4.34 4.75 2d7oA19 ALA 54 HB3 0.16 -0.05 -0.29 -0.04 1.41 1.19 2d7oA19 GLU 55 H 0.07 0.24 0.14 -0.55 8.60 8.51 2d7oA19 GLU 55 HA 0.05 0.02 0.40 -0.75 4.29 4.01 2d7oA19 GLU 55 HB2 0.03 0.04 0.02 -0.04 2.09 2.14 2d7oA19 GLU 55 HB3 0.04 0.03 0.13 -0.04 1.99 2.15 2d7oA19 GLU 55 HG2 0.05 -0.10 0.18 -0.04 2.34 2.42 2d7oA19 GLU 55 HG3 0.03 0.02 -0.12 -0.04 2.34 2.23 2d7oA19 ILE 56 H 0.06 0.14 0.22 -0.55 8.25 8.11 2d7oA19 ILE 56 HA 0.12 0.21 0.91 -0.75 4.18 4.67 2d7oA19 ILE 56 HB 0.07 -0.00 0.10 -0.04 1.89 2.01 2d7oA19 ILE 56 HG12 0.13 -0.03 -0.14 -0.04 1.49 1.40 2d7oA19 ILE 56 HG13 0.09 0.21 -0.03 -0.04 1.21 1.44 2d7oA19 ILE 56 HG23 0.14 0.02 -0.14 -0.04 0.93 0.91 2d7oA19 ILE 56 HD13 0.06 -0.05 -0.05 -0.04 0.88 0.80 2d7oA19 THR 57 H 0.05 0.40 0.23 -0.55 8.28 8.41 2d7oA19 THR 57 HA 0.01 0.16 0.62 -0.75 4.39 4.42 2d7oA19 THR 57 HB -0.03 -0.05 0.08 -0.04 4.32 4.29 2d7oA19 THR 57 HG23 -0.01 0.01 -0.03 -0.04 1.22 1.15 2d7oA19 CYS 58 H -0.02 0.19 0.11 -0.55 8.50 8.23 2d7oA19 CYS 58 HA -0.05 0.12 0.63 -0.75 4.58 4.53 2d7oA19 CYS 58 HB2 -0.01 -0.01 -0.02 -0.04 2.97 2.89 2d7oA19 CYS 58 HB3 -0.00 0.14 -0.18 -0.04 2.97 2.89 2d7oA19 LYS 59 H -0.07 0.45 0.27 -0.55 8.42 8.52 2d7oA19 LYS 59 HA -0.03 0.20 1.00 -0.75 4.32 4.74 2d7oA19 LYS 59 HB2 -0.06 0.02 -0.03 -0.04 1.87 1.76 2d7oA19 LYS 59 HB3 -0.07 -0.12 0.03 -0.04 1.79 1.59 2d7oA19 LYS 59 HG2 -0.04 -0.00 -0.03 -0.04 1.46 1.34 2d7oA19 LYS 59 HG3 -0.03 -0.03 0.09 -0.04 1.46 1.44 2d7oA19 LYS 59 HD2 -0.03 0.07 0.11 -0.04 1.69 1.80 2d7oA19 LYS 59 HD3 -0.04 -0.02 -0.04 -0.04 1.68 1.54 2d7oA19 LYS 59 HE2 -0.03 0.00 0.01 -0.04 2.99 2.93 2d7oA19 LYS 59 HE3 -0.03 -0.00 0.00 -0.04 2.99 2.92 2d7oA19 ASP 60 H -0.03 0.24 0.17 -0.55 8.40 8.23 2d7oA19 ASP 60 HA -0.02 0.12 1.04 -0.75 4.63 5.02 2d7oA19 ASP 60 HB2 -0.01 0.04 0.04 -0.04 2.71 2.74 2d7oA19 ASP 60 HB3 -0.01 0.06 0.11 -0.04 2.70 2.81 2d7oA19 ASN 61 H -0.02 0.23 0.28 -0.55 8.53 8.46 2d7oA19 ASN 61 HA -0.02 0.23 0.69 -0.75 4.76 4.91 2d7oA19 ASN 61 HB2 -0.02 -0.08 0.17 -0.04 2.88 2.90 2d7oA19 ASN 61 HB3 -0.02 0.06 0.02 -0.04 2.79 2.81 2d7oA19 ASN 61 HD21 -0.05 0.33 -0.53 -0.04 7.03 6.74 2d7oA19 ASN 61 HD22 -0.08 -0.04 -0.23 -0.04 7.74 7.36 2d7oA19 LYS 62 H -0.01 0.03 0.14 -0.55 8.42 8.03 2d7oA19 LYS 62 HA 0.00 0.02 0.32 -0.75 4.32 3.91 2d7oA19 LYS 62 HB2 -0.01 0.26 -0.29 -0.04 1.87 1.79 2d7oA19 LYS 62 HB3 -0.00 0.03 0.25 -0.04 1.79 2.03 2d7oA19 LYS 62 HG2 -0.00 -0.10 -0.12 -0.04 1.46 1.20 2d7oA19 LYS 62 HG3 -0.00 0.05 -0.07 -0.04 1.46 1.39 2d7oA19 LYS 62 HD2 0.00 0.04 0.05 -0.04 1.69 1.73 2d7oA19 LYS 62 HD3 0.00 -0.04 0.04 -0.04 1.68 1.65 2d7oA19 LYS 62 HE2 0.00 0.01 0.01 -0.04 2.99 2.97 2d7oA19 LYS 62 HE3 0.00 -0.02 -0.00 -0.04 2.99 2.92 2d7oA19 ASP 63 H -0.00 -0.27 -0.10 -0.55 8.40 7.48 2d7oA19 ASP 63 HA 0.00 0.29 0.88 -0.75 4.63 5.04 2d7oA19 ASP 63 HB2 -0.00 0.14 -0.22 -0.04 2.71 2.58 2d7oA19 ASP 63 HB3 -0.00 -0.09 -0.11 -0.04 2.70 2.46 2d7oA19 GLY 64 H 0.00 -0.31 0.20 -0.55 8.43 7.77 2d7oA19 GLY 64 HA2 0.01 0.14 0.23 -0.51 4.01 3.89 2d7oA19 GLY 64 HA3 0.01 0.24 0.84 -0.51 4.01 4.58 2d7oA19 THR 65 H -0.00 -0.08 0.26 -0.55 8.28 7.91 2d7oA19 THR 65 HA -0.01 0.11 0.69 -0.75 4.39 4.43 2d7oA19 THR 65 HB -0.05 -0.02 0.09 -0.04 4.32 4.30 2d7oA19 THR 65 HG23 0.02 -0.00 -0.24 -0.04 1.22 0.96 2d7oA19 CYS 66 H -0.07 0.35 0.31 -0.55 8.50 8.54 2d7oA19 CYS 66 HA -0.06 0.14 1.01 -0.75 4.58 4.92 2d7oA19 CYS 66 HB2 -0.04 -0.02 0.08 -0.04 2.97 2.95 2d7oA19 CYS 66 HB3 -0.06 0.07 -0.04 -0.04 2.97 2.90 2d7oA19 THR 67 H -0.11 0.25 0.15 -0.55 8.28 8.02 2d7oA19 THR 67 HA -0.27 0.23 0.90 -0.75 4.39 4.49 2d7oA19 THR 67 HB -0.11 -0.06 0.10 -0.04 4.32 4.21 2d7oA19 THR 67 HG23 -0.15 0.02 -0.11 -0.04 1.22 0.95 2d7oA19 VAL 68 H -0.60 0.48 0.33 -0.55 8.24 7.90 2d7oA19 VAL 68 HA -0.18 0.12 0.71 -0.75 4.13 4.02 2d7oA19 VAL 68 HB -0.98 -0.01 -0.07 -0.04 2.12 1.01 2d7oA19 VAL 68 HG13 0.10 -0.01 -0.09 -0.04 0.97 0.93 2d7oA19 VAL 68 HG23 -0.15 0.01 -0.30 -0.04 0.95 0.47 2d7oA19 SER 69 H -0.04 0.15 0.08 -0.55 8.46 8.10 2d7oA19 SER 69 HA -0.01 0.45 0.71 -0.75 4.49 4.89 2d7oA19 SER 69 HB2 -0.06 -0.05 -0.07 -0.04 3.95 3.73 2d7oA19 SER 69 HB3 -0.09 0.06 -0.32 -0.04 3.93 3.54 2d7oA19 TYR 70 H -0.16 0.51 0.12 -0.55 8.29 8.21 2d7oA19 TYR 70 HA 0.02 0.47 0.99 -0.75 4.56 5.28 2d7oA19 TYR 70 HB2 0.00 0.04 -0.19 -0.04 3.06 2.87 2d7oA19 TYR 70 HB3 0.08 -0.05 -0.14 -0.04 2.98 2.83 2d7oA19 TYR 70 HD2 -0.07 -0.02 -0.31 -0.04 7.15 6.71 2d7oA19 TYR 70 HE2 -0.32 0.00 -0.20 -0.04 6.85 6.30 2d7oA19 LEU 71 H 0.09 0.41 0.05 -0.55 8.37 8.37 2d7oA19 LEU 71 HA -0.07 0.26 0.72 -0.75 4.35 4.50 2d7oA19 LEU 71 HB2 -0.03 -0.03 -0.10 -0.04 1.64 1.44 2d7oA19 LEU 71 HB3 0.02 -0.04 0.14 -0.04 1.64 1.73 2d7oA19 LEU 71 HG 0.01 0.16 -0.31 -0.04 1.64 1.46 2d7oA19 LEU 71 HD13 -0.03 -0.02 -0.34 -0.04 0.93 0.50 2d7oA19 LEU 71 HD23 0.01 -0.01 -0.05 -0.04 0.89 0.80 2d7oA19 PRO 72 HA 0.09 0.05 0.30 -0.51 4.44 4.37 2d7oA19 PRO 72 HB2 0.04 0.03 -0.18 -0.04 2.28 2.13 2d7oA19 PRO 72 HB3 -0.78 0.05 -0.05 -0.04 2.02 1.21 2d7oA19 PRO 72 HG2 -0.03 -0.12 -0.03 -0.04 2.03 1.81 2d7oA19 PRO 72 HG3 -0.09 0.08 -0.09 -0.04 2.03 1.89 2d7oA19 PRO 72 HD2 -0.09 0.22 0.24 -0.04 3.68 4.00 2d7oA19 PRO 72 HD3 -0.05 0.25 0.10 -0.04 3.65 3.90 2d7oA19 THR 73 H 0.24 0.07 0.05 -0.55 8.28 8.10 2d7oA19 THR 73 HA 0.07 0.19 0.88 -0.75 4.39 4.78 2d7oA19 THR 73 HB 0.09 -0.02 -0.04 -0.04 4.32 4.31 2d7oA19 THR 73 HG23 0.05 0.00 0.01 -0.04 1.22 1.24 2d7oA19 ALA 74 H 0.24 -0.01 0.04 -0.55 8.40 8.12 2d7oA19 ALA 74 HA 0.08 0.19 0.84 -0.75 4.34 4.70 2d7oA19 ALA 74 HB3 0.04 0.01 -0.09 -0.04 1.41 1.33 2d7oA19 PRO 75 HA 0.16 0.13 0.30 -0.51 4.44 4.52 2d7oA19 PRO 75 HB2 0.06 0.06 0.02 -0.04 2.28 2.39 2d7oA19 PRO 75 HB3 0.07 -0.15 -0.17 -0.04 2.02 1.73 2d7oA19 PRO 75 HG2 0.04 0.06 0.16 -0.04 2.03 2.26 2d7oA19 PRO 75 HG3 0.04 0.06 0.21 -0.04 2.03 2.30 2d7oA19 PRO 75 HD2 0.05 0.12 0.26 -0.04 3.68 4.07 2d7oA19 PRO 75 HD3 0.06 0.05 0.18 -0.04 3.65 3.90 2d7oA19 GLY 76 H 0.17 0.55 0.42 -0.55 8.43 9.03 2d7oA19 GLY 76 HA2 0.04 0.02 0.33 -0.51 4.01 3.88 2d7oA19 GLY 76 HA3 -0.02 0.10 0.60 -0.51 4.01 4.17 2d7oA19 ASP 77 H -0.05 0.16 0.14 -0.55 8.40 8.11 2d7oA19 ASP 77 HA 0.10 0.30 1.01 -0.75 4.63 5.29 2d7oA19 ASP 77 HB2 0.01 0.06 -0.05 -0.04 2.71 2.70 2d7oA19 ASP 77 HB3 0.02 -0.02 -0.00 -0.04 2.70 2.66 2d7oA19 TYR 78 H 0.26 0.82 0.31 -0.55 8.29 9.14 2d7oA19 TYR 78 HA -0.06 0.07 0.68 -0.75 4.56 4.49 2d7oA19 TYR 78 HB2 -0.16 0.11 0.05 -0.04 3.06 3.03 2d7oA19 TYR 78 HB3 -0.26 -0.05 -0.15 -0.04 2.98 2.48 2d7oA19 TYR 78 HD2 -0.07 0.06 -0.16 -0.04 7.15 6.94 2d7oA19 TYR 78 HE2 0.03 0.14 -0.04 -0.04 6.85 6.93 2d7oA19 SER 79 H -0.01 0.34 0.02 -0.55 8.46 8.26 2d7oA19 SER 79 HA 0.01 0.18 0.77 -0.75 4.49 4.70 2d7oA19 SER 79 HB2 -0.03 0.19 0.13 -0.04 3.95 4.20 2d7oA19 SER 79 HB3 -0.01 -0.14 0.18 -0.04 3.93 3.91 2d7oA19 ILE 80 H 0.01 0.42 -0.02 -0.55 8.25 8.11 2d7oA19 ILE 80 HA -0.02 0.28 1.00 -0.75 4.18 4.68 2d7oA19 ILE 80 HB 0.04 -0.02 0.26 -0.04 1.89 2.14 2d7oA19 ILE 80 HG12 -0.25 -0.04 -0.14 -0.04 1.49 1.02 2d7oA19 ILE 80 HG13 -0.16 -0.07 -0.32 -0.04 1.21 0.62 2d7oA19 ILE 80 HG23 -0.05 -0.00 -0.14 -0.04 0.93 0.69 2d7oA19 ILE 80 HD13 -0.23 0.01 -0.07 -0.04 0.88 0.55 2d7oA19 ILE 81 H 0.02 0.60 0.23 -0.55 8.25 8.54 2d7oA19 ILE 81 HA 0.02 -0.01 0.68 -0.75 4.18 4.12 2d7oA19 ILE 81 HB 0.01 0.01 0.07 -0.04 1.89 1.94 2d7oA19 ILE 81 HG12 0.09 0.03 -0.07 -0.04 1.49 1.50 2d7oA19 ILE 81 HG13 0.03 -0.01 -0.13 -0.04 1.21 1.06 2d7oA19 ILE 81 HG23 0.01 -0.02 -0.13 -0.04 0.93 0.75 2d7oA19 ILE 81 HD13 0.04 0.00 -0.07 -0.04 0.88 0.81 2d7oA19 VAL 82 H -0.07 0.14 0.14 -0.55 8.24 7.91 2d7oA19 VAL 82 HA 0.00 0.52 1.06 -0.75 4.13 4.96 2d7oA19 VAL 82 HB 0.10 -0.06 0.14 -0.04 2.12 2.25 2d7oA19 VAL 82 HG13 0.09 -0.00 -0.14 -0.04 0.97 0.88 2d7oA19 VAL 82 HG23 0.13 -0.01 -0.33 -0.04 0.95 0.70 2d7oA19 ARG 83 H -0.06 0.34 0.20 -0.55 8.46 8.38 2d7oA19 ARG 83 HA -0.14 0.26 0.85 -0.75 4.34 4.55 2d7oA19 ARG 83 HB2 -0.08 0.02 0.00 -0.04 1.90 1.80 2d7oA19 ARG 83 HB3 -0.08 -0.12 -0.12 -0.04 1.80 1.44 2d7oA19 ARG 83 HG2 -0.90 0.04 -0.26 -0.04 1.67 0.51 2d7oA19 ARG 83 HG3 -0.29 -0.01 -0.23 -0.04 1.67 1.10 2d7oA19 ARG 83 HD2 -0.03 -0.00 -0.11 -0.04 3.22 3.04 2d7oA19 ARG 83 HD3 0.04 0.02 -0.15 -0.04 3.22 3.09 2d7oA19 PHE 84 H 0.09 0.59 0.07 -0.55 8.34 8.54 2d7oA19 PHE 84 HA -0.02 0.15 0.75 -0.75 4.62 4.74 2d7oA19 PHE 84 HB2 -0.01 -0.02 -0.20 -0.04 3.15 2.87 2d7oA19 PHE 84 HB3 -0.01 0.10 0.10 -0.04 3.06 3.20 2d7oA19 PHE 84 HD2 0.00 -0.02 -0.09 -0.04 7.28 7.14 2d7oA19 PHE 84 HE2 0.01 0.02 -0.11 -0.04 7.38 7.26 2d7oA19 PHE 84 HZ 0.01 0.57 -0.12 -0.04 7.32 7.74 2d7oA19 ASP 85 H -0.21 0.44 0.03 -0.55 8.40 8.11 2d7oA19 ASP 85 HA -0.17 0.05 0.32 -0.75 4.63 4.07 2d7oA19 ASP 85 HB2 -0.08 0.22 0.32 -0.04 2.71 3.13 2d7oA19 ASP 85 HB3 -0.15 0.01 0.14 -0.04 2.70 2.66 2d7oA19 ASP 86 H -0.04 0.05 -0.08 -0.55 8.40 7.78 2d7oA19 ASP 86 HA 0.01 -0.02 0.22 -0.75 4.63 4.08 2d7oA19 ASP 86 HB2 -0.01 -0.06 -0.20 -0.04 2.71 2.39 2d7oA19 ASP 86 HB3 0.00 0.27 0.21 -0.04 2.70 3.14 2d7oA19 LYS 87 H 0.03 -0.11 -0.49 -0.55 8.42 7.30 2d7oA19 LYS 87 HA 0.08 0.14 0.73 -0.75 4.32 4.51 2d7oA19 LYS 87 HB2 0.12 0.15 -0.02 -0.04 1.87 2.08 2d7oA19 LYS 87 HB3 0.08 0.03 -0.06 -0.04 1.79 1.80 2d7oA19 LYS 87 HG2 0.05 0.16 -0.17 -0.04 1.46 1.46 2d7oA19 LYS 87 HG3 0.05 0.19 -0.37 -0.04 1.46 1.30 2d7oA19 LYS 87 HD2 0.06 -0.01 -0.04 -0.04 1.69 1.66 2d7oA19 LYS 87 HD3 0.08 -0.03 -0.05 -0.04 1.68 1.64 2d7oA19 LYS 87 HE2 0.04 -0.04 -0.01 -0.04 2.99 2.94 2d7oA19 LYS 87 HE3 0.05 -0.00 0.00 -0.04 2.99 3.00 2d7oA19 HIS 88 H 0.19 0.17 0.05 -0.55 8.41 8.28 2d7oA19 HIS 88 HA 0.02 0.02 0.53 -0.75 4.63 4.44 2d7oA19 HIS 88 HB2 -0.01 -0.03 0.13 -0.04 3.26 3.31 2d7oA19 HIS 88 HB3 -0.04 0.19 -0.02 -0.04 3.20 3.29 2d7oA19 HIS 88 HD2 -0.06 0.16 -0.22 -0.04 6.97 6.81 2d7oA19 HIS 88 HE1 -0.01 -0.00 -0.10 -0.04 7.75 7.60 2d7oA19 ILE 89 H -0.03 0.32 0.34 -0.55 8.25 8.34 2d7oA19 ILE 89 HA -0.03 0.12 0.53 -0.75 4.18 4.05 2d7oA19 ILE 89 HB -0.02 0.22 0.10 -0.04 1.89 2.14 2d7oA19 ILE 89 HG12 0.02 0.18 0.19 -0.04 1.49 1.85 2d7oA19 ILE 89 HG13 -0.00 -0.22 -0.17 -0.04 1.21 0.78 2d7oA19 ILE 89 HG23 -0.00 -0.03 -0.02 -0.04 0.93 0.84 2d7oA19 ILE 89 HD13 0.30 -0.01 -0.13 -0.04 0.88 1.00 2d7oA19 PRO 90 HA -0.02 0.08 0.48 -0.51 4.44 4.47 2d7oA19 PRO 90 HB2 0.04 0.02 0.22 -0.04 2.28 2.52 2d7oA19 PRO 90 HB3 0.01 0.03 0.17 -0.04 2.02 2.19 2d7oA19 PRO 90 HG2 -0.07 0.05 0.24 -0.04 2.03 2.20 2d7oA19 PRO 90 HG3 -0.14 0.01 0.18 -0.04 2.03 2.04 2d7oA19 PRO 90 HD2 -0.17 0.18 0.31 -0.04 3.68 3.96 2d7oA19 PRO 90 HD3 -0.12 0.15 0.26 -0.04 3.65 3.91 2d7oA19 GLY 91 H -0.14 0.37 0.36 -0.55 8.43 8.48 2d7oA19 GLY 91 HA2 -0.20 0.01 0.32 -0.51 4.01 3.63 2d7oA19 GLY 91 HA3 -0.11 0.13 0.71 -0.51 4.01 4.22 2d7oA19 SER 92 H -0.31 0.35 0.11 -0.55 8.46 8.07 2d7oA19 SER 92 HA -0.77 0.09 0.57 -0.75 4.49 3.63 2d7oA19 SER 92 HB2 -0.07 0.05 0.15 -0.04 3.95 4.04 2d7oA19 SER 92 HB3 -0.09 0.06 0.18 -0.04 3.93 4.03 2d7oA19 PRO 93 HA -0.05 0.21 0.41 -0.51 4.44 4.50 2d7oA19 PRO 93 HB2 -0.01 -0.03 -0.27 -0.04 2.28 1.93 2d7oA19 PRO 93 HB3 0.03 -0.05 -0.20 -0.04 2.02 1.76 2d7oA19 PRO 93 HG2 -0.04 0.05 0.04 -0.04 2.03 2.04 2d7oA19 PRO 93 HG3 0.00 0.02 0.02 -0.04 2.03 2.03 2d7oA19 PRO 93 HD2 -0.06 0.14 0.29 -0.04 3.68 4.00 2d7oA19 PRO 93 HD3 0.06 0.03 0.18 -0.04 3.65 3.88 2d7oA19 PHE 94 H 0.09 0.49 0.29 -0.55 8.34 8.65 2d7oA19 PHE 94 HA -0.01 0.23 0.81 -0.75 4.62 4.90 2d7oA19 PHE 94 HB2 -0.09 -0.09 0.22 -0.04 3.15 3.15 2d7oA19 PHE 94 HB3 -0.05 0.11 0.00 -0.04 3.06 3.08 2d7oA19 PHE 94 HD2 -0.02 -0.00 0.03 -0.04 7.28 7.24 2d7oA19 PHE 94 HE2 0.01 -0.07 -0.02 -0.04 7.38 7.26 2d7oA19 PHE 94 HZ 0.03 0.03 -0.04 -0.04 7.32 7.29 2d7oA19 THR 95 H 0.06 0.22 0.22 -0.55 8.28 8.23 2d7oA19 THR 95 HA 0.04 0.23 0.61 -0.75 4.39 4.52 2d7oA19 THR 95 HB 0.04 -0.02 0.20 -0.04 4.32 4.50 2d7oA19 THR 95 HG23 0.03 0.01 -0.15 -0.04 1.22 1.07 2d7oA19 ALA 96 H 0.06 0.60 0.43 -0.55 8.40 8.94 2d7oA19 ALA 96 HA 0.09 0.30 0.76 -0.75 4.34 4.74 2d7oA19 ALA 96 HB3 0.05 0.00 -0.02 -0.04 1.41 1.40 2d7oA19 LYS 97 H 0.13 0.38 0.13 -0.55 8.42 8.51 2d7oA19 LYS 97 HA 0.13 0.16 0.86 -0.75 4.32 4.71 2d7oA19 LYS 97 HB2 0.12 0.12 0.29 -0.04 1.87 2.35 2d7oA19 LYS 97 HB3 0.09 -0.06 0.02 -0.04 1.79 1.80 2d7oA19 LYS 97 HG2 0.07 0.03 -0.08 -0.04 1.46 1.44 2d7oA19 LYS 97 HG3 0.05 -0.00 0.04 -0.04 1.46 1.51 2d7oA19 LYS 97 HD2 0.05 -0.04 -0.04 -0.04 1.69 1.62 2d7oA19 LYS 97 HD3 0.07 0.04 -0.09 -0.04 1.68 1.65 2d7oA19 LYS 97 HE2 0.03 -0.00 -0.06 -0.04 2.99 2.92 2d7oA19 LYS 97 HE3 0.03 0.00 -0.02 -0.04 2.99 2.96 2d7oA19 ILE 98 H 0.17 0.71 0.38 -0.55 8.25 8.96 2d7oA19 ILE 98 HA 0.11 0.28 0.84 -0.75 4.18 4.65 2d7oA19 ILE 98 HB 0.35 -0.05 0.12 -0.04 1.89 2.27 2d7oA19 ILE 98 HG12 0.15 0.02 -0.59 -0.04 1.49 1.03 2d7oA19 ILE 98 HG13 -0.42 -0.06 -0.20 -0.04 1.21 0.49 2d7oA19 ILE 98 HG23 0.08 -0.01 -0.48 -0.04 0.93 0.48 2d7oA19 ILE 98 HD13 0.07 0.01 -0.27 -0.04 0.88 0.66 2d7oA19 THR 99 H 0.09 0.69 0.37 -0.55 8.28 8.88 2d7oA19 THR 99 HA 0.06 0.11 0.77 -0.75 4.39 4.58 2d7oA19 THR 99 HB 0.04 0.00 0.12 -0.04 4.32 4.44 2d7oA19 THR 99 HG23 0.04 -0.01 -0.03 -0.04 1.22 1.19 2d7oA19 GLY 100 H 0.04 0.19 0.10 -0.55 8.43 8.21 2d7oA19 GLY 100 HA2 0.03 0.11 0.46 -0.51 4.01 4.10 2d7oA19 GLY 100 HA3 0.05 -0.00 0.44 -0.51 4.01 3.99 2d7oA19 ASP 101 H 0.03 0.17 0.21 -0.55 8.40 8.27 2d7oA19 ASP 101 HA 0.02 0.25 0.97 -0.75 4.63 5.11 2d7oA19 ASP 101 HB2 0.02 0.09 0.04 -0.04 2.71 2.82 2d7oA19 ASP 101 HB3 0.02 0.04 0.13 -0.04 2.70 2.85 2d7oA19 ASP 102 H 0.01 0.18 0.13 -0.55 8.40 8.17 2d7oA19 ASP 102 HA 0.02 0.19 0.55 -0.75 4.63 4.63 2d7oA19 ASP 102 HB2 0.01 0.01 0.12 -0.04 2.71 2.81 2d7oA19 ASP 102 HB3 0.01 -0.03 0.16 -0.04 2.70 2.80 2d7oA19 SER 103 H 0.02 0.34 -0.78 -0.55 8.46 7.49 2d7oA19 SER 103 HA 0.02 0.01 0.27 -0.75 4.49 4.03 2d7oA19 SER 103 HB2 0.01 0.07 -0.08 -0.04 3.95 3.91 2d7oA19 SER 103 HB3 0.01 0.02 0.17 -0.04 3.93 4.09 2d7oA19 MET 104 H 0.01 -0.17 -0.48 -0.55 8.47 7.28 2d7oA19 MET 104 HA 0.01 0.03 0.29 -0.75 4.52 4.10 2d7oA19 MET 104 HB2 0.01 0.05 0.07 -0.04 2.15 2.24 2d7oA19 MET 104 HB3 0.01 -0.09 0.06 -0.04 2.03 1.96 2d7oA19 MET 104 HG2 0.01 -0.09 -0.12 -0.04 2.63 2.39 2d7oA19 MET 104 HG3 0.01 0.13 -0.29 -0.04 2.56 2.37 2d7oA19 MET 104 HE3 0.01 0.01 -0.06 -0.04 2.10 2.01 2d7oA19 ARG 105 H 0.01 0.02 0.18 -0.55 8.46 8.12 2d7oA19 ARG 105 HA 0.01 0.21 0.77 -0.75 4.34 4.57 2d7oA19 ARG 105 HB2 0.00 -0.06 0.08 -0.04 1.90 1.88 2d7oA19 ARG 105 HB3 0.00 0.04 0.08 -0.04 1.80 1.87 2d7oA19 ARG 105 HG2 0.00 -0.01 0.03 -0.04 1.67 1.65 2d7oA19 ARG 105 HG3 0.00 0.12 0.02 -0.04 1.67 1.77 2d7oA19 ARG 105 HD2 0.01 0.03 0.01 -0.04 3.22 3.22 2d7oA19 ARG 105 HD3 0.00 -0.06 0.08 -0.04 3.22 3.20 2d7oA19 SER 106 H 0.01 0.26 0.21 -0.55 8.46 8.39 2d7oA19 SER 106 HA 0.00 0.11 0.73 -0.75 4.49 4.59 2d7oA19 SER 106 HB2 0.01 0.07 -0.23 -0.04 3.95 3.75 2d7oA19 SER 106 HB3 0.01 0.02 -0.01 -0.04 3.93 3.90 2d7oA19 GLY 107 H 0.00 0.09 0.07 -0.55 8.43 8.05 2d7oA19 GLY 107 HA2 0.00 0.02 0.37 -0.51 4.01 3.89 2d7oA19 GLY 107 HA3 0.00 0.21 0.98 -0.51 4.01 4.69 2d7oA19 PRO 108 HA 0.00 0.07 0.43 -0.51 4.44 4.43 2d7oA19 PRO 108 HB2 0.00 0.09 -0.07 -0.04 2.28 2.26 2d7oA19 PRO 108 HB3 0.00 0.02 0.09 -0.04 2.02 2.10 2d7oA19 PRO 108 HG2 0.00 0.04 -0.00 -0.04 2.03 2.03 2d7oA19 PRO 108 HG3 0.00 0.05 0.06 -0.04 2.03 2.09 2d7oA19 PRO 108 HD2 0.00 0.12 0.22 -0.04 3.68 3.98 2d7oA19 PRO 108 HD3 0.00 0.01 0.21 -0.04 3.65 3.83 2d7oA19 SER 109 H 0.00 0.11 0.14 -0.55 8.46 8.17 2d7oA19 SER 109 HA 0.00 0.13 0.76 -0.75 4.49 4.63 2d7oA19 SER 109 HB2 0.00 -0.04 0.15 -0.04 3.95 4.02 2d7oA19 SER 109 HB3 0.00 0.07 0.02 -0.04 3.93 3.98 2d7oA19 SER 110 H 0.00 0.15 0.16 -0.55 8.46 8.23 2d7oA19 SER 110 HA 0.00 0.10 0.54 -0.75 4.49 4.37 2d7oA19 SER 110 HB2 0.00 0.01 0.06 -0.04 3.95 3.98 2d7oA19 SER 110 HB3 0.00 0.04 0.05 -0.04 3.93 3.98 2d7oA19 GLY 111 H 0.00 0.14 0.07 -0.55 8.43 8.09 2d7oA19 GLY 111 HA2 0.00 0.20 0.41 -0.51 4.01 4.11 2d7oA19 GLY 111 HA3 0.00 0.04 0.19 -0.51 4.01 3.73