============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 14 rings ring int. center anis. iso. PHE 20 1.000 6.741 1.651 4.549 -99.200 -91.000 HIS 22 0.900 10.081 4.596 6.011 -99.200 -91.000 HIS 25 0.900 8.524 -1.568 3.597 -99.200 -91.000 HIS 34 0.900 8.760 8.476 0.282 -99.200 -91.000 HIS 35 0.900 6.250 8.755 -7.042 -99.200 -91.000 TYR 43 0.840 13.715 11.186 -0.904 -99.200 -91.000 HIS 52 0.900 -0.278 8.812 -4.000 -99.200 -91.000 TYR 65 0.840 -3.383 6.849 2.278 -99.200 -91.000 TYR 66 0.840 -8.427 1.106 -2.853 -99.200 -91.000 HIS 67 0.900 -4.358 4.217 -8.483 -99.200 -91.000 HIS 70 0.900 -5.671 -0.547 -1.234 -99.200 -91.000 PHE 76 1.000 6.717 6.553 -9.678 -99.200 -91.000 HIS 83 0.900 3.071 -5.347 0.507 -99.200 -91.000 HIS 106 0.900 -5.520 -3.288 5.326 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1it1A6 ALA 1 HA -0.13 -0.04 0.20 -0.75 4.34 3.62 1it1A6 ALA 1 HB3 -0.09 -0.02 -0.01 -0.04 1.41 1.24 1it1A6 PRO 2 HA -0.16 0.06 0.47 -0.51 4.44 4.30 1it1A6 PRO 2 HB2 -0.40 0.00 -0.03 -0.04 2.28 1.81 1it1A6 PRO 2 HB3 -0.42 0.03 0.11 -0.04 2.02 1.71 1it1A6 PRO 2 HG2 -0.76 -0.02 0.13 -0.04 2.03 1.34 1it1A6 PRO 2 HG3 -2.66 0.05 0.09 -0.04 2.03 -0.53 1it1A6 PRO 2 HD2 -0.37 0.08 0.18 -0.04 3.68 3.53 1it1A6 PRO 2 HD3 -0.43 0.13 0.15 -0.04 3.65 3.46 1it1A6 LYS 3 H -0.10 0.14 0.12 -0.55 8.42 8.02 1it1A6 LYS 3 HA -0.10 0.12 0.68 -0.75 4.32 4.26 1it1A6 LYS 3 HB2 -0.06 -0.05 0.21 -0.04 1.87 1.93 1it1A6 LYS 3 HB3 -0.06 0.02 0.09 -0.04 1.79 1.79 1it1A6 LYS 3 HG2 -0.07 0.09 -0.19 -0.04 1.46 1.25 1it1A6 LYS 3 HG3 -0.05 0.01 0.05 -0.04 1.46 1.42 1it1A6 LYS 3 HD2 -0.04 -0.05 0.01 -0.04 1.69 1.58 1it1A6 LYS 3 HD3 -0.05 0.00 -0.00 -0.04 1.68 1.59 1it1A6 LYS 3 HE2 -0.04 -0.01 -0.03 -0.04 2.99 2.86 1it1A6 LYS 3 HE3 -0.04 0.09 -0.03 -0.04 2.99 2.96 1it1A6 ALA 4 H -0.13 0.26 0.00 -0.55 8.40 7.99 1it1A6 ALA 4 HA -0.23 0.01 0.30 -0.75 4.34 3.66 1it1A6 ALA 4 HB3 -0.19 -0.01 0.05 -0.04 1.41 1.21 1it1A6 PRO 5 HA -0.04 0.11 0.54 -0.51 4.44 4.53 1it1A6 PRO 5 HB2 0.08 0.04 0.06 -0.04 2.28 2.41 1it1A6 PRO 5 HB3 0.01 0.02 0.13 -0.04 2.02 2.15 1it1A6 PRO 5 HG2 0.21 0.00 0.06 -0.04 2.03 2.26 1it1A6 PRO 5 HG3 0.08 0.00 0.06 -0.04 2.03 2.14 1it1A6 PRO 5 HD2 -0.86 0.02 0.18 -0.04 3.68 2.98 1it1A6 PRO 5 HD3 -0.16 0.16 0.15 -0.04 3.65 3.77 1it1A6 ALA 6 H 0.01 0.07 0.14 -0.55 8.40 8.08 1it1A6 ALA 6 HA 0.02 0.05 0.34 -0.75 4.34 3.99 1it1A6 ALA 6 HB3 0.02 0.03 0.14 -0.04 1.41 1.55 1it1A6 ASP 7 H 0.03 0.11 0.17 -0.55 8.40 8.16 1it1A6 ASP 7 HA 0.04 -0.08 0.76 -0.75 4.63 4.61 1it1A6 ASP 7 HB2 -0.00 0.12 0.06 -0.04 2.71 2.85 1it1A6 ASP 7 HB3 -0.03 -0.10 0.15 -0.04 2.70 2.69 1it1A6 GLY 8 H -0.03 0.08 0.11 -0.55 8.43 8.05 1it1A6 GLY 8 HA2 0.01 0.02 0.14 -0.51 4.01 3.67 1it1A6 GLY 8 HA3 0.02 0.19 0.68 -0.51 4.01 4.40 1it1A6 LEU 9 H 0.05 0.21 0.06 -0.55 8.37 8.15 1it1A6 LEU 9 HA 0.09 0.04 0.37 -0.75 4.35 4.09 1it1A6 LEU 9 HB2 0.17 0.15 0.27 -0.04 1.64 2.19 1it1A6 LEU 9 HB3 0.18 -0.11 0.12 -0.04 1.64 1.79 1it1A6 LEU 9 HG 0.14 0.02 0.02 -0.04 1.64 1.78 1it1A6 LEU 9 HD13 0.37 0.02 0.00 -0.04 0.93 1.28 1it1A6 LEU 9 HD23 0.12 -0.01 -0.07 -0.04 0.89 0.89 1it1A6 LYS 10 H 0.07 0.14 0.20 -0.55 8.42 8.28 1it1A6 LYS 10 HA 0.07 0.15 0.66 -0.75 4.32 4.44 1it1A6 LYS 10 HB2 0.05 -0.02 0.17 -0.04 1.87 2.03 1it1A6 LYS 10 HB3 0.05 -0.02 -0.08 -0.04 1.79 1.71 1it1A6 LYS 10 HG2 0.05 0.01 -0.20 -0.04 1.46 1.28 1it1A6 LYS 10 HG3 0.04 0.09 -0.10 -0.04 1.46 1.45 1it1A6 LYS 10 HD2 0.04 -0.04 -0.05 -0.04 1.69 1.60 1it1A6 LYS 10 HD3 0.04 0.04 -0.11 -0.04 1.68 1.61 1it1A6 LYS 10 HE2 0.03 -0.00 -0.05 -0.04 2.99 2.93 1it1A6 LYS 10 HE3 0.03 0.01 -0.02 -0.04 2.99 2.98 1it1A6 MET 11 H 0.08 1.29 0.39 -0.55 8.47 9.68 1it1A6 MET 11 HA 0.10 -0.01 0.63 -0.75 4.52 4.48 1it1A6 MET 11 HB2 0.08 0.37 0.37 -0.04 2.15 2.92 1it1A6 MET 11 HB3 0.20 -0.07 0.17 -0.04 2.03 2.29 1it1A6 MET 11 HG2 0.16 -0.09 0.05 -0.04 2.63 2.71 1it1A6 MET 11 HG3 0.06 0.02 -0.02 -0.04 2.56 2.58 1it1A6 MET 11 HE3 0.04 -0.01 0.02 -0.04 2.10 2.11 1it1A6 ASP 12 H 0.05 0.22 0.20 -0.55 8.40 8.32 1it1A6 ASP 12 HA 0.08 0.23 0.82 -0.75 4.63 5.01 1it1A6 ASP 12 HB2 0.03 0.05 0.10 -0.04 2.71 2.85 1it1A6 ASP 12 HB3 0.05 0.03 -0.09 -0.04 2.70 2.64 1it1A6 LYS 13 H 0.02 0.01 -0.09 -0.55 8.42 7.80 1it1A6 LYS 13 HA -0.12 0.05 0.33 -0.75 4.32 3.83 1it1A6 LYS 13 HB2 -0.61 -0.05 0.02 -0.04 1.87 1.20 1it1A6 LYS 13 HB3 -0.73 0.02 -0.04 -0.04 1.79 1.00 1it1A6 LYS 13 HG2 -0.21 -0.10 0.06 -0.04 1.46 1.17 1it1A6 LYS 13 HG3 -0.69 0.00 0.01 -0.04 1.46 0.74 1it1A6 LYS 13 HD2 -0.23 0.03 0.07 -0.04 1.69 1.52 1it1A6 LYS 13 HD3 -0.13 -0.01 -0.00 -0.04 1.68 1.50 1it1A6 LYS 13 HE2 -0.14 -0.10 -0.09 -0.04 2.99 2.62 1it1A6 LYS 13 HE3 -0.19 0.07 -0.01 -0.04 2.99 2.82 1it1A6 THR 14 H 0.14 -0.01 -0.75 -0.55 8.28 7.12 1it1A6 THR 14 HA 0.08 0.19 0.78 -0.75 4.39 4.69 1it1A6 THR 14 HB 0.16 -0.10 0.05 -0.04 4.32 4.40 1it1A6 THR 14 HG23 0.35 -0.02 -0.20 -0.04 1.22 1.31 1it1A6 LYS 15 H 0.07 0.11 0.10 -0.55 8.42 8.14 1it1A6 LYS 15 HA 0.04 0.11 0.41 -0.75 4.32 4.12 1it1A6 LYS 15 HB2 0.04 -0.06 0.14 -0.04 1.87 1.95 1it1A6 LYS 15 HB3 0.03 0.04 -0.00 -0.04 1.79 1.81 1it1A6 LYS 15 HG2 0.02 0.00 0.04 -0.04 1.46 1.48 1it1A6 LYS 15 HG3 0.02 0.05 0.04 -0.04 1.46 1.53 1it1A6 LYS 15 HD2 0.02 0.01 0.03 -0.04 1.69 1.71 1it1A6 LYS 15 HD3 0.02 -0.01 0.05 -0.04 1.68 1.70 1it1A6 LYS 15 HE2 0.01 -0.00 0.02 -0.04 2.99 2.97 1it1A6 LYS 15 HE3 0.01 0.01 0.01 -0.04 2.99 2.98 1it1A6 GLN 16 H 0.10 -0.08 -0.40 -0.55 8.47 7.54 1it1A6 GLN 16 HA 0.07 0.22 0.75 -0.75 4.36 4.64 1it1A6 GLN 16 HB2 0.14 -0.10 0.11 -0.04 2.15 2.26 1it1A6 GLN 16 HB3 0.06 0.08 0.03 -0.04 2.02 2.16 1it1A6 GLN 16 HG2 0.02 -0.07 -0.32 -0.04 2.40 1.99 1it1A6 GLN 16 HG3 -0.01 -0.05 -0.04 -0.04 2.39 2.25 1it1A6 GLN 16 HE21 0.02 0.13 0.01 -0.04 6.97 7.08 1it1A6 GLN 16 HE22 -0.05 -0.01 -0.04 -0.04 7.69 7.54 1it1A6 PRO 17 HA 0.12 0.26 0.64 -0.51 4.44 4.95 1it1A6 PRO 17 HB2 0.07 -0.07 -0.18 -0.04 2.28 2.06 1it1A6 PRO 17 HB3 0.07 -0.06 0.05 -0.04 2.02 2.04 1it1A6 PRO 17 HG2 0.07 -0.01 0.08 -0.04 2.03 2.12 1it1A6 PRO 17 HG3 0.05 0.00 0.04 -0.04 2.03 2.09 1it1A6 PRO 17 HD2 0.07 0.06 0.29 -0.04 3.68 4.06 1it1A6 PRO 17 HD3 0.07 0.28 -0.28 -0.04 3.65 3.68 1it1A6 VAL 18 H 0.10 0.42 0.40 -0.55 8.24 8.61 1it1A6 VAL 18 HA 0.07 0.22 0.97 -0.75 4.13 4.64 1it1A6 VAL 18 HB 0.00 -0.16 0.19 -0.04 2.12 2.12 1it1A6 VAL 18 HG13 -0.04 0.00 -0.07 -0.04 0.97 0.81 1it1A6 VAL 18 HG23 -0.07 0.02 -0.04 -0.04 0.95 0.82 1it1A6 VAL 19 H 0.05 0.23 0.16 -0.55 8.24 8.13 1it1A6 VAL 19 HA 0.07 0.27 0.80 -0.75 4.13 4.52 1it1A6 VAL 19 HB 0.04 0.02 0.13 -0.04 2.12 2.27 1it1A6 VAL 19 HG13 0.03 -0.01 -0.38 -0.04 0.97 0.56 1it1A6 VAL 19 HG23 0.04 0.00 -0.14 -0.04 0.95 0.82 1it1A6 PHE 20 H 0.14 1.15 0.37 -0.55 8.34 9.44 1it1A6 PHE 20 HA -0.08 0.17 0.81 -0.75 4.62 4.77 1it1A6 PHE 20 HB2 -0.16 0.05 -0.01 -0.04 3.15 2.98 1it1A6 PHE 20 HB3 -0.16 -0.04 0.17 -0.04 3.06 2.99 1it1A6 PHE 20 HD2 -0.51 0.02 -0.06 -0.04 7.28 6.69 1it1A6 PHE 20 HE2 -1.54 0.04 -0.12 -0.04 7.38 5.71 1it1A6 PHE 20 HZ -0.65 0.02 -0.13 -0.04 7.32 6.52 1it1A6 ASN 21 H -0.33 0.32 0.08 -0.55 8.53 8.06 1it1A6 ASN 21 HA -0.18 -0.25 0.90 -0.75 4.76 4.49 1it1A6 ASN 21 HB2 -0.10 0.18 0.16 -0.04 2.88 3.08 1it1A6 ASN 21 HB3 -0.11 -0.14 0.18 -0.04 2.79 2.68 1it1A6 ASN 21 HD21 -0.02 0.10 -0.04 -0.04 7.03 7.03 1it1A6 ASN 21 HD22 -0.05 -0.03 0.02 -0.04 7.74 7.64 1it1A6 HIS 22 H -0.20 0.35 0.14 -0.55 8.41 8.15 1it1A6 HIS 22 HA -0.22 0.08 0.24 -0.75 4.63 3.97 1it1A6 HIS 22 HB2 -0.02 0.10 0.01 -0.04 3.26 3.32 1it1A6 HIS 22 HB3 0.04 0.03 -0.09 -0.04 3.20 3.14 1it1A6 HIS 22 HD2 0.10 0.22 0.04 -0.04 6.97 7.28 1it1A6 HIS 22 HE1 0.38 0.01 -0.07 -0.04 7.75 8.03 1it1A6 SER 23 H 0.01 0.02 -0.39 -0.55 8.46 7.55 1it1A6 SER 23 HA 0.02 0.10 0.35 -0.75 4.49 4.20 1it1A6 SER 23 HB2 -0.00 0.03 0.08 -0.04 3.95 4.02 1it1A6 SER 23 HB3 -0.03 -0.09 0.05 -0.04 3.93 3.82 1it1A6 THR 24 H -0.09 0.28 -0.24 -0.55 8.28 7.67 1it1A6 THR 24 HA -0.18 0.07 0.43 -0.75 4.39 3.96 1it1A6 THR 24 HB -0.67 0.02 -0.00 -0.04 4.32 3.62 1it1A6 THR 24 HG23 -0.15 0.00 0.05 -0.04 1.22 1.08 1it1A6 HIS 25 H 0.01 0.49 -0.63 -0.55 8.41 7.73 1it1A6 HIS 25 HA 0.06 0.16 0.85 -0.75 4.63 4.95 1it1A6 HIS 25 HB2 0.08 0.02 0.03 -0.04 3.26 3.35 1it1A6 HIS 25 HB3 0.26 -0.06 0.02 -0.04 3.20 3.38 1it1A6 HIS 25 HD2 0.24 0.00 -0.08 -0.04 6.97 7.08 1it1A6 HIS 25 HE1 -0.23 -0.09 -0.06 -0.04 7.75 7.32 1it1A6 LYS 26 H 0.06 0.41 0.10 -0.55 8.42 8.44 1it1A6 LYS 26 HA 0.11 -0.00 0.34 -0.75 4.32 4.02 1it1A6 LYS 26 HB2 0.03 -0.02 0.07 -0.04 1.87 1.91 1it1A6 LYS 26 HB3 0.05 -0.07 0.06 -0.04 1.79 1.80 1it1A6 LYS 26 HG2 0.00 0.14 0.12 -0.04 1.46 1.67 1it1A6 LYS 26 HG3 0.01 -0.01 -0.24 -0.04 1.46 1.18 1it1A6 LYS 26 HD2 0.00 -0.16 0.11 -0.04 1.69 1.61 1it1A6 LYS 26 HD3 -0.01 0.02 0.06 -0.04 1.68 1.70 1it1A6 LYS 26 HE2 0.01 0.01 -0.04 -0.04 2.99 2.93 1it1A6 LYS 26 HE3 -0.00 -0.05 -0.00 -0.04 2.99 2.90 1it1A6 ALA 27 H 0.03 0.04 -0.78 -0.55 8.40 7.14 1it1A6 ALA 27 HA 0.03 0.12 0.63 -0.75 4.34 4.36 1it1A6 ALA 27 HB3 -0.00 -0.01 -0.00 -0.04 1.41 1.36 1it1A6 VAL 28 H 0.10 0.71 -0.24 -0.55 8.24 8.25 1it1A6 VAL 28 HA 0.07 0.07 0.53 -0.75 4.13 4.05 1it1A6 VAL 28 HB 0.21 0.22 0.12 -0.04 2.12 2.62 1it1A6 VAL 28 HG13 0.13 -0.01 -0.02 -0.04 0.97 1.03 1it1A6 VAL 28 HG23 0.13 -0.01 0.06 -0.04 0.95 1.08 1it1A6 LYS 29 H 0.08 0.13 0.11 -0.55 8.42 8.20 1it1A6 LYS 29 HA 0.08 0.22 0.69 -0.75 4.32 4.55 1it1A6 LYS 29 HB2 0.07 0.07 0.21 -0.04 1.87 2.18 1it1A6 LYS 29 HB3 0.07 -0.20 0.15 -0.04 1.79 1.77 1it1A6 LYS 29 HG2 0.06 0.02 0.01 -0.04 1.46 1.51 1it1A6 LYS 29 HG3 0.06 0.04 0.05 -0.04 1.46 1.57 1it1A6 LYS 29 HD2 0.05 0.00 -0.07 -0.04 1.69 1.64 1it1A6 LYS 29 HD3 0.05 0.01 0.01 -0.04 1.68 1.71 1it1A6 LYS 29 HE2 0.04 -0.03 -0.01 -0.04 2.99 2.96 1it1A6 LYS 29 HE3 0.04 0.10 -0.06 -0.04 2.99 3.03 1it1A6 CYS 30 H 0.11 0.40 0.15 -0.55 8.50 8.61 1it1A6 CYS 30 HA 0.22 0.04 0.26 -0.75 4.58 4.35 1it1A6 CYS 30 HB2 0.15 -0.01 0.10 -0.04 2.97 3.17 1it1A6 CYS 30 HB3 0.34 0.05 0.00 -0.04 2.97 3.32 1it1A6 GLY 31 H 0.10 -0.02 -0.81 -0.55 8.43 7.15 1it1A6 GLY 31 HA2 -0.01 0.26 0.25 -0.51 4.01 4.00 1it1A6 GLY 31 HA3 0.05 0.01 0.13 -0.51 4.01 3.69 1it1A6 ASP 32 H 0.05 0.87 -0.10 -0.55 8.40 8.67 1it1A6 ASP 32 HA 0.08 0.07 0.54 -0.75 4.63 4.56 1it1A6 ASP 32 HB2 0.07 -0.08 0.27 -0.04 2.71 2.92 1it1A6 ASP 32 HB3 0.05 0.04 0.06 -0.04 2.70 2.81 1it1A6 CYS 33 H -0.04 0.21 -0.23 -0.55 8.50 7.89 1it1A6 CYS 33 HA -0.16 0.18 0.63 -0.75 4.58 4.47 1it1A6 CYS 33 HB2 -0.16 -0.01 0.07 -0.04 2.97 2.83 1it1A6 CYS 33 HB3 -0.49 -0.00 -0.02 -0.04 2.97 2.41 1it1A6 HIS 34 H -0.14 0.29 -0.06 -0.55 8.41 7.95 1it1A6 HIS 34 HA -0.49 0.11 0.56 -0.75 4.63 4.06 1it1A6 HIS 34 HB2 -0.21 0.24 0.11 -0.04 3.26 3.36 1it1A6 HIS 34 HB3 -0.54 -0.03 -0.24 -0.04 3.20 2.35 1it1A6 HIS 34 HD2 0.15 -0.02 0.01 -0.04 6.97 7.07 1it1A6 HIS 34 HE1 -0.00 0.21 -0.12 -0.04 7.75 7.79 1it1A6 HIS 35 H -0.64 0.27 -1.03 -0.55 8.41 6.47 1it1A6 HIS 35 HA -0.34 0.32 0.36 -0.75 4.63 4.22 1it1A6 HIS 35 HB2 -1.24 -0.03 -0.03 -0.04 3.26 1.93 1it1A6 HIS 35 HB3 -2.15 0.08 0.04 -0.04 3.20 1.13 1it1A6 HIS 35 HD2 -0.64 0.18 -0.00 -0.04 6.97 6.46 1it1A6 HIS 35 HE1 0.03 -0.06 -0.05 -0.04 7.75 7.62 1it1A6 PRO 36 HA -0.07 -0.01 0.21 -0.51 4.44 4.05 1it1A6 PRO 36 HB2 0.05 -0.01 -0.06 -0.04 2.28 2.23 1it1A6 PRO 36 HB3 0.03 0.01 0.04 -0.04 2.02 2.06 1it1A6 PRO 36 HG2 0.16 0.01 0.10 -0.04 2.03 2.27 1it1A6 PRO 36 HG3 0.10 0.03 0.06 -0.04 2.03 2.18 1it1A6 PRO 36 HD2 0.10 0.11 0.17 -0.04 3.68 4.02 1it1A6 PRO 36 HD3 0.02 0.11 0.17 -0.04 3.65 3.91 1it1A6 VAL 37 H -0.09 0.36 -0.15 -0.55 8.24 7.81 1it1A6 VAL 37 HA 0.08 0.14 0.83 -0.75 4.13 4.44 1it1A6 VAL 37 HB -0.09 -0.01 0.17 -0.04 2.12 2.16 1it1A6 VAL 37 HG13 0.01 -0.04 0.01 -0.04 0.97 0.91 1it1A6 VAL 37 HG23 0.14 0.07 -0.19 -0.04 0.95 0.93 1it1A6 ASN 38 H 0.03 0.17 0.14 -0.55 8.53 8.33 1it1A6 ASN 38 HA 0.01 0.02 0.35 -0.75 4.76 4.39 1it1A6 ASN 38 HB2 -0.01 -0.04 -0.13 -0.04 2.88 2.65 1it1A6 ASN 38 HB3 -0.02 0.22 -0.05 -0.04 2.79 2.91 1it1A6 ASN 38 HD21 0.00 -0.02 0.08 -0.04 7.03 7.06 1it1A6 ASN 38 HD22 0.00 0.04 0.37 -0.04 7.74 8.11 1it1A6 GLY 39 H 0.02 0.01 -0.89 -0.55 8.43 7.02 1it1A6 GLY 39 HA2 0.02 -0.04 0.19 -0.51 4.01 3.68 1it1A6 GLY 39 HA3 0.01 0.14 0.61 -0.51 4.01 4.27 1it1A6 LYS 40 H -0.01 1.00 -0.30 -0.55 8.42 8.56 1it1A6 LYS 40 HA -0.00 0.06 0.72 -0.75 4.32 4.34 1it1A6 LYS 40 HB2 0.03 -0.01 -0.01 -0.04 1.87 1.83 1it1A6 LYS 40 HB3 0.01 0.03 -0.35 -0.04 1.79 1.44 1it1A6 LYS 40 HG2 -0.02 0.07 -0.06 -0.04 1.46 1.40 1it1A6 LYS 40 HG3 -0.06 -0.02 -0.36 -0.04 1.46 0.98 1it1A6 LYS 40 HD2 0.01 0.00 -0.08 -0.04 1.69 1.58 1it1A6 LYS 40 HD3 -0.00 -0.06 -0.09 -0.04 1.68 1.49 1it1A6 LYS 40 HE2 0.06 0.03 -0.13 -0.04 2.99 2.91 1it1A6 LYS 40 HE3 0.06 0.01 -0.07 -0.04 2.99 2.95 1it1A6 GLU 41 H -0.09 0.11 0.09 -0.55 8.60 8.17 1it1A6 GLU 41 HA -0.30 0.31 0.50 -0.75 4.29 4.05 1it1A6 GLU 41 HB2 -0.55 -0.14 0.13 -0.04 2.09 1.48 1it1A6 GLU 41 HB3 -0.83 0.20 -0.02 -0.04 1.99 1.30 1it1A6 GLU 41 HG2 -0.18 0.12 -0.35 -0.04 2.34 1.89 1it1A6 GLU 41 HG3 -0.09 -0.20 -0.06 -0.04 2.34 1.95 1it1A6 ASP 42 H -0.29 0.16 0.30 -0.55 8.40 8.02 1it1A6 ASP 42 HA -0.18 0.01 0.40 -0.75 4.63 4.10 1it1A6 ASP 42 HB2 -0.16 0.03 0.25 -0.04 2.71 2.78 1it1A6 ASP 42 HB3 -0.09 -0.07 0.07 -0.04 2.70 2.56 1it1A6 TYR 43 H -0.18 0.24 0.22 -0.55 8.29 8.02 1it1A6 TYR 43 HA -1.03 0.10 0.46 -0.75 4.56 3.33 1it1A6 TYR 43 HB2 -0.17 -0.03 0.18 -0.04 3.06 2.99 1it1A6 TYR 43 HB3 -0.28 -0.06 0.15 -0.04 2.98 2.76 1it1A6 TYR 43 HD2 -0.16 -0.06 0.04 -0.04 7.15 6.93 1it1A6 TYR 43 HE2 -0.02 -0.09 -0.05 -0.04 6.85 6.65 1it1A6 GLN 44 H -0.16 0.60 -0.45 -0.55 8.47 7.92 1it1A6 GLN 44 HA -0.00 0.17 0.78 -0.75 4.36 4.55 1it1A6 GLN 44 HB2 0.01 -0.11 0.04 -0.04 2.15 2.06 1it1A6 GLN 44 HB3 -0.01 0.04 -0.18 -0.04 2.02 1.83 1it1A6 GLN 44 HG2 -0.06 -0.08 -0.33 -0.04 2.40 1.89 1it1A6 GLN 44 HG3 0.01 0.13 -0.20 -0.04 2.39 2.28 1it1A6 GLN 44 HE21 -0.00 -0.02 -0.05 -0.04 6.97 6.86 1it1A6 GLN 44 HE22 -0.01 -0.00 -0.05 -0.04 7.69 7.58 1it1A6 LYS 45 H 0.06 0.09 0.07 -0.55 8.42 8.09 1it1A6 LYS 45 HA 0.11 0.02 0.32 -0.75 4.32 4.02 1it1A6 LYS 45 HB2 0.05 -0.06 -0.11 -0.04 1.87 1.71 1it1A6 LYS 45 HB3 0.06 0.08 0.08 -0.04 1.79 1.96 1it1A6 LYS 45 HG2 0.03 0.01 0.08 -0.04 1.46 1.55 1it1A6 LYS 45 HG3 0.03 -0.08 -0.11 -0.04 1.46 1.27 1it1A6 LYS 45 HD2 0.00 0.03 -0.25 -0.04 1.69 1.43 1it1A6 LYS 45 HD3 0.01 0.06 -0.08 -0.04 1.68 1.64 1it1A6 LYS 45 HE2 0.01 0.05 0.02 -0.04 2.99 3.04 1it1A6 LYS 45 HE3 0.00 -0.15 0.04 -0.04 2.99 2.84 1it1A6 CYS 46 H 0.06 0.11 0.16 -0.55 8.50 8.28 1it1A6 CYS 46 HA 0.10 0.18 0.42 -0.75 4.58 4.52 1it1A6 CYS 46 HB2 0.10 -0.09 0.12 -0.04 2.97 3.06 1it1A6 CYS 46 HB3 0.02 0.05 0.05 -0.04 2.97 3.04 1it1A6 ALA 47 H 0.16 0.02 -0.33 -0.55 8.40 7.71 1it1A6 ALA 47 HA 0.20 -0.01 0.33 -0.75 4.34 4.11 1it1A6 ALA 47 HB3 -0.27 0.08 0.01 -0.04 1.41 1.19 1it1A6 THR 48 H 0.06 0.44 -0.74 -0.55 8.28 7.49 1it1A6 THR 48 HA 0.01 -0.03 0.22 -0.75 4.39 3.83 1it1A6 THR 48 HB -0.01 -0.08 -0.23 -0.04 4.32 3.96 1it1A6 THR 48 HG23 -0.00 -0.02 -0.01 -0.04 1.22 1.15 1it1A6 ALA 49 H -0.01 0.11 0.11 -0.55 8.40 8.07 1it1A6 ALA 49 HA -0.02 0.08 0.36 -0.75 4.34 4.00 1it1A6 ALA 49 HB3 -0.01 0.01 0.08 -0.04 1.41 1.45 1it1A6 GLY 50 H -0.01 -0.07 -0.94 -0.55 8.43 6.86 1it1A6 GLY 50 HA2 -0.01 0.19 0.83 -0.51 4.01 4.52 1it1A6 GLY 50 HA3 -0.01 -0.04 0.28 -0.51 4.01 3.73 1it1A6 CYS 51 H -0.01 0.42 -0.29 -0.55 8.50 8.07 1it1A6 CYS 51 HA -0.09 0.17 0.71 -0.75 4.58 4.61 1it1A6 CYS 51 HB2 -0.03 -0.13 -0.39 -0.04 2.97 2.39 1it1A6 CYS 51 HB3 -0.00 -0.09 0.15 -0.04 2.97 2.99 1it1A6 HIS 52 H 0.03 0.47 0.22 -0.55 8.41 8.58 1it1A6 HIS 52 HA 0.14 0.15 0.13 -0.75 4.63 4.29 1it1A6 HIS 52 HB2 0.20 0.20 -0.20 -0.04 3.26 3.43 1it1A6 HIS 52 HB3 0.32 -0.11 -0.02 -0.04 3.20 3.35 1it1A6 HIS 52 HD2 0.05 0.06 0.11 -0.04 6.97 7.15 1it1A6 HIS 52 HE1 0.15 -0.11 -0.14 -0.04 7.75 7.61 1it1A6 ASP 53 H 0.07 0.68 -0.59 -0.55 8.40 8.00 1it1A6 ASP 53 HA -0.09 0.13 0.67 -0.75 4.63 4.59 1it1A6 ASP 53 HB2 -0.05 -0.02 0.10 -0.04 2.71 2.70 1it1A6 ASP 53 HB3 -0.02 0.22 -0.23 -0.04 2.70 2.62 1it1A6 ASN 54 H 0.16 0.21 -0.23 -0.55 8.53 8.13 1it1A6 ASN 54 HA 0.05 0.17 0.64 -0.75 4.76 4.87 1it1A6 ASN 54 HB2 0.12 0.47 0.18 -0.04 2.88 3.60 1it1A6 ASN 54 HB3 0.14 -0.32 0.33 -0.04 2.79 2.89 1it1A6 ASN 54 HD21 0.03 0.04 0.01 -0.04 7.03 7.07 1it1A6 ASN 54 HD22 0.04 0.13 0.01 -0.04 7.74 7.88 1it1A6 MET 55 H 0.04 0.37 0.25 -0.55 8.47 8.58 1it1A6 MET 55 HA 0.09 0.10 0.46 -0.75 4.52 4.41 1it1A6 MET 55 HB2 0.02 0.03 0.19 -0.04 2.15 2.35 1it1A6 MET 55 HB3 0.02 0.02 0.14 -0.04 2.03 2.17 1it1A6 MET 55 HG2 0.02 0.02 0.11 -0.04 2.63 2.74 1it1A6 MET 55 HG3 0.02 -0.03 -0.02 -0.04 2.56 2.48 1it1A6 MET 55 HE3 -0.08 0.07 0.02 -0.04 2.10 2.07 1it1A6 ASP 56 H 0.05 -0.03 -0.70 -0.55 8.40 7.18 1it1A6 ASP 56 HA 0.00 0.23 0.49 -0.75 4.63 4.59 1it1A6 ASP 56 HB2 0.02 0.03 0.06 -0.04 2.71 2.78 1it1A6 ASP 56 HB3 0.02 -0.25 0.01 -0.04 2.70 2.43 1it1A6 LYS 57 H 0.07 0.20 -0.27 -0.55 8.42 7.87 1it1A6 LYS 57 HA 0.03 -0.15 0.30 -0.75 4.32 3.74 1it1A6 LYS 57 HB2 -0.18 0.23 -0.20 -0.04 1.87 1.68 1it1A6 LYS 57 HB3 -0.43 -0.00 0.11 -0.04 1.79 1.43 1it1A6 LYS 57 HG2 0.07 -0.02 -0.04 -0.04 1.46 1.44 1it1A6 LYS 57 HG3 0.07 -0.13 -0.26 -0.04 1.46 1.10 1it1A6 LYS 57 HD2 0.03 -0.02 -0.02 -0.04 1.69 1.64 1it1A6 LYS 57 HD3 -0.02 0.13 -0.24 -0.04 1.68 1.51 1it1A6 LYS 57 HE2 -0.11 0.03 -0.09 -0.04 2.99 2.79 1it1A6 LYS 57 HE3 -0.04 -0.04 -0.03 -0.04 2.99 2.83 1it1A6 LYS 58 H -0.00 -0.27 -0.81 -0.55 8.42 6.78 1it1A6 LYS 58 HA -0.07 0.24 0.77 -0.75 4.32 4.50 1it1A6 LYS 58 HB2 -0.02 -0.10 -0.06 -0.04 1.87 1.64 1it1A6 LYS 58 HB3 -0.03 -0.02 0.06 -0.04 1.79 1.76 1it1A6 LYS 58 HG2 -0.14 0.10 -0.75 -0.04 1.46 0.63 1it1A6 LYS 58 HG3 -0.06 0.07 -0.01 -0.04 1.46 1.42 1it1A6 LYS 58 HD2 -0.04 -0.06 0.00 -0.04 1.69 1.54 1it1A6 LYS 58 HD3 -0.08 -0.00 0.02 -0.04 1.68 1.57 1it1A6 LYS 58 HE2 -0.08 -0.01 -0.01 -0.04 2.99 2.85 1it1A6 LYS 58 HE3 -0.08 0.06 -0.03 -0.04 2.99 2.91 1it1A6 ASP 59 H 0.05 -0.18 -0.02 -0.55 8.40 7.70 1it1A6 ASP 59 HA -0.00 0.14 0.49 -0.75 4.63 4.50 1it1A6 ASP 59 HB2 0.03 0.09 0.09 -0.04 2.71 2.88 1it1A6 ASP 59 HB3 0.08 -0.13 0.21 -0.04 2.70 2.82 1it1A6 LYS 60 H -0.04 0.25 0.20 -0.55 8.42 8.28 1it1A6 LYS 60 HA -0.17 0.11 0.51 -0.75 4.32 4.01 1it1A6 LYS 60 HB2 -0.02 0.00 0.16 -0.04 1.87 1.96 1it1A6 LYS 60 HB3 -0.04 0.03 0.18 -0.04 1.79 1.92 1it1A6 LYS 60 HG2 0.09 0.05 -0.10 -0.04 1.46 1.46 1it1A6 LYS 60 HG3 0.06 0.02 0.03 -0.04 1.46 1.52 1it1A6 LYS 60 HD2 0.22 0.02 0.06 -0.04 1.69 1.95 1it1A6 LYS 60 HD3 0.36 -0.02 -0.07 -0.04 1.68 1.90 1it1A6 LYS 60 HE2 0.09 0.01 0.00 -0.04 2.99 3.05 1it1A6 LYS 60 HE3 0.15 0.00 -0.01 -0.04 2.99 3.09 1it1A6 SER 61 H -0.21 -0.09 -0.79 -0.55 8.46 6.83 1it1A6 SER 61 HA -0.16 0.28 0.70 -0.75 4.49 4.56 1it1A6 SER 61 HB2 -0.07 -0.07 0.02 -0.04 3.95 3.79 1it1A6 SER 61 HB3 -0.04 -0.09 0.13 -0.04 3.93 3.88 1it1A6 ALA 62 H -0.01 0.19 0.08 -0.55 8.40 8.12 1it1A6 ALA 62 HA 0.24 0.20 0.69 -0.75 4.34 4.71 1it1A6 ALA 62 HB3 0.07 0.03 0.14 -0.04 1.41 1.60 1it1A6 LYS 63 H 0.07 -0.06 -0.53 -0.55 8.42 7.35 1it1A6 LYS 63 HA -0.04 0.29 0.69 -0.75 4.32 4.51 1it1A6 LYS 63 HB2 0.01 -0.07 -0.18 -0.04 1.87 1.59 1it1A6 LYS 63 HB3 0.04 -0.08 -0.07 -0.04 1.79 1.63 1it1A6 LYS 63 HG2 -0.04 0.19 0.08 -0.04 1.46 1.65 1it1A6 LYS 63 HG3 -0.01 -0.00 -0.03 -0.04 1.46 1.37 1it1A6 LYS 63 HD2 0.01 -0.05 -0.02 -0.04 1.69 1.59 1it1A6 LYS 63 HD3 0.04 -0.13 0.06 -0.04 1.68 1.60 1it1A6 LYS 63 HE2 0.01 -0.06 -0.01 -0.04 2.99 2.88 1it1A6 LYS 63 HE3 -0.01 0.08 -0.07 -0.04 2.99 2.95 1it1A6 GLY 64 H 0.20 0.07 -0.04 -0.55 8.43 8.11 1it1A6 GLY 64 HA2 0.20 0.03 0.72 -0.51 4.01 4.46 1it1A6 GLY 64 HA3 0.22 0.08 0.39 -0.51 4.01 4.20 1it1A6 TYR 65 H 0.32 0.23 0.21 -0.55 8.29 8.51 1it1A6 TYR 65 HA 0.10 0.18 0.47 -0.75 4.56 4.55 1it1A6 TYR 65 HB2 0.11 0.07 -0.01 -0.04 3.06 3.19 1it1A6 TYR 65 HB3 0.13 -0.08 0.05 -0.04 2.98 3.04 1it1A6 TYR 65 HD2 0.09 0.07 -0.05 -0.04 7.15 7.23 1it1A6 TYR 65 HE2 0.02 -0.09 -0.08 -0.04 6.85 6.66 1it1A6 TYR 66 H 0.37 0.04 0.03 -0.55 8.29 8.18 1it1A6 TYR 66 HA 0.04 0.17 0.48 -0.75 4.56 4.50 1it1A6 TYR 66 HB2 0.17 0.09 0.07 -0.04 3.06 3.35 1it1A6 TYR 66 HB3 0.14 -0.17 0.15 -0.04 2.98 3.06 1it1A6 TYR 66 HD2 -0.04 -0.05 -0.25 -0.04 7.15 6.77 1it1A6 TYR 66 HE2 -0.26 0.01 -0.10 -0.04 6.85 6.47 1it1A6 HIS 67 H 0.42 -0.06 -0.34 -0.55 8.41 7.88 1it1A6 HIS 67 HA 0.12 0.08 0.29 -0.75 4.63 4.37 1it1A6 HIS 67 HB2 0.19 0.19 0.07 -0.04 3.26 3.67 1it1A6 HIS 67 HB3 0.13 -0.12 0.13 -0.04 3.20 3.29 1it1A6 HIS 67 HD2 0.07 -0.12 0.06 -0.04 6.97 6.93 1it1A6 HIS 67 HE1 0.02 0.03 -0.12 -0.04 7.75 7.63 1it1A6 ALA 68 H 0.07 0.27 -0.09 -0.55 8.40 8.11 1it1A6 ALA 68 HA -0.37 0.06 0.29 -0.75 4.34 3.56 1it1A6 ALA 68 HB3 -0.42 0.05 0.03 -0.04 1.41 1.03 1it1A6 MET 69 H -0.42 0.05 -1.22 -0.55 8.47 6.33 1it1A6 MET 69 HA -0.50 -0.13 0.77 -0.75 4.52 3.91 1it1A6 MET 69 HB2 -0.88 0.10 0.17 -0.04 2.15 1.51 1it1A6 MET 69 HB3 -0.83 -0.04 0.06 -0.04 2.03 1.18 1it1A6 MET 69 HG2 -0.54 -0.12 -0.19 -0.04 2.63 1.74 1it1A6 MET 69 HG3 -0.71 0.40 0.12 -0.04 2.56 2.32 1it1A6 MET 69 HE3 -0.43 -0.01 -0.02 -0.04 2.10 1.59 1it1A6 HIS 70 H -0.64 0.71 0.25 -0.55 8.41 8.19 1it1A6 HIS 70 HA -0.28 0.07 0.73 -0.75 4.63 4.39 1it1A6 HIS 70 HB2 -0.86 0.02 0.05 -0.04 3.26 2.43 1it1A6 HIS 70 HB3 -0.33 -0.03 0.08 -0.04 3.20 2.88 1it1A6 HIS 70 HD2 -0.14 0.05 -0.03 -0.04 6.97 6.81 1it1A6 HIS 70 HE1 -0.05 -0.08 0.04 -0.04 7.75 7.62 1it1A6 ASP 71 H -0.37 0.82 0.07 -0.55 8.40 8.38 1it1A6 ASP 71 HA -0.10 0.00 0.49 -0.75 4.63 4.27 1it1A6 ASP 71 HB2 -0.84 0.16 -0.17 -0.04 2.71 1.82 1it1A6 ASP 71 HB3 -0.31 -0.00 -0.23 -0.04 2.70 2.12 1it1A6 LYS 72 H -0.07 0.17 0.13 -0.55 8.42 8.10 1it1A6 LYS 72 HA -0.09 -0.01 0.51 -0.75 4.32 3.98 1it1A6 LYS 72 HB2 -0.03 0.05 0.08 -0.04 1.87 1.93 1it1A6 LYS 72 HB3 -0.04 0.08 0.05 -0.04 1.79 1.83 1it1A6 LYS 72 HG2 -0.02 -0.11 0.14 -0.04 1.46 1.42 1it1A6 LYS 72 HG3 -0.02 0.09 -0.19 -0.04 1.46 1.30 1it1A6 LYS 72 HD2 -0.01 0.02 -0.03 -0.04 1.69 1.62 1it1A6 LYS 72 HD3 -0.01 0.03 0.01 -0.04 1.68 1.67 1it1A6 LYS 72 HE2 -0.00 0.02 0.02 -0.04 2.99 2.99 1it1A6 LYS 72 HE3 -0.00 -0.03 0.02 -0.04 2.99 2.93 1it1A6 GLY 73 H -0.03 0.02 -0.07 -0.55 8.43 7.80 1it1A6 GLY 73 HA2 -0.03 0.15 0.40 -0.51 4.01 4.02 1it1A6 GLY 73 HA3 -0.01 -0.03 0.33 -0.51 4.01 3.79 1it1A6 THR 74 H -0.06 0.85 -0.28 -0.55 8.28 8.23 1it1A6 THR 74 HA 0.02 0.06 0.68 -0.75 4.39 4.40 1it1A6 THR 74 HB -0.04 -0.13 -0.02 -0.04 4.32 4.08 1it1A6 THR 74 HG23 -0.29 -0.06 -0.31 -0.04 1.22 0.53 1it1A6 LYS 75 H -0.08 0.06 0.08 -0.55 8.42 7.93 1it1A6 LYS 75 HA -0.30 0.01 0.33 -0.75 4.32 3.59 1it1A6 LYS 75 HB2 -0.27 -0.04 0.16 -0.04 1.87 1.67 1it1A6 LYS 75 HB3 -0.78 -0.05 0.12 -0.04 1.79 1.03 1it1A6 LYS 75 HG2 -0.46 -0.01 0.05 -0.04 1.46 1.00 1it1A6 LYS 75 HG3 -0.52 -0.03 0.02 -0.04 1.46 0.89 1it1A6 LYS 75 HD2 -1.52 -0.01 -0.07 -0.04 1.69 0.05 1it1A6 LYS 75 HD3 -4.04 0.05 -0.32 -0.04 1.68 -2.68 1it1A6 LYS 75 HE2 -0.52 0.03 0.04 -0.04 2.99 2.50 1it1A6 LYS 75 HE3 -0.42 -0.04 -0.03 -0.04 2.99 2.46 1it1A6 PHE 76 H -0.14 -0.04 -0.18 -0.55 8.34 7.41 1it1A6 PHE 76 HA -0.03 0.13 0.75 -0.75 4.62 4.72 1it1A6 PHE 76 HB2 -0.02 -0.01 -0.02 -0.04 3.15 3.06 1it1A6 PHE 76 HB3 0.02 0.13 0.23 -0.04 3.06 3.41 1it1A6 PHE 76 HD2 -0.20 -0.01 0.02 -0.04 7.28 7.04 1it1A6 PHE 76 HE2 -0.52 -0.02 -0.03 -0.04 7.38 6.77 1it1A6 PHE 76 HZ -0.16 0.02 -0.08 -0.04 7.32 7.07 1it1A6 LYS 77 H 0.17 0.12 0.15 -0.55 8.42 8.30 1it1A6 LYS 77 HA 0.00 0.10 0.60 -0.75 4.32 4.27 1it1A6 LYS 77 HB2 0.02 -0.00 0.04 -0.04 1.87 1.89 1it1A6 LYS 77 HB3 0.04 0.00 0.11 -0.04 1.79 1.90 1it1A6 LYS 77 HG2 0.09 0.01 0.20 -0.04 1.46 1.71 1it1A6 LYS 77 HG3 0.03 0.02 0.09 -0.04 1.46 1.56 1it1A6 LYS 77 HD2 0.06 -0.11 0.06 -0.04 1.69 1.67 1it1A6 LYS 77 HD3 0.06 0.02 0.04 -0.04 1.68 1.76 1it1A6 LYS 77 HE2 0.05 0.04 0.05 -0.04 2.99 3.08 1it1A6 LYS 77 HE3 0.07 0.00 0.08 -0.04 2.99 3.11 1it1A6 SER 78 H -0.07 0.19 0.22 -0.55 8.46 8.26 1it1A6 SER 78 HA -0.15 0.13 0.51 -0.75 4.49 4.22 1it1A6 SER 78 HB2 -0.27 -0.09 0.09 -0.04 3.95 3.63 1it1A6 SER 78 HB3 -0.21 0.06 0.20 -0.04 3.93 3.94 1it1A6 CYS 79 H -0.34 0.29 0.28 -0.55 8.50 8.19 1it1A6 CYS 79 HA -0.40 0.07 0.41 -0.75 4.58 3.90 1it1A6 CYS 79 HB2 -0.50 0.02 0.33 -0.04 2.97 2.79 1it1A6 CYS 79 HB3 -0.53 0.04 0.10 -0.04 2.97 2.54 1it1A6 VAL 80 H -0.39 0.81 0.25 -0.55 8.24 8.35 1it1A6 VAL 80 HA -0.10 0.07 0.37 -0.75 4.13 3.71 1it1A6 VAL 80 HB -0.23 0.22 0.36 -0.04 2.12 2.43 1it1A6 VAL 80 HG13 -0.02 0.01 0.02 -0.04 0.97 0.93 1it1A6 VAL 80 HG23 -0.13 -0.02 0.05 -0.04 0.95 0.80 1it1A6 GLY 81 H -0.18 0.13 -0.73 -0.55 8.43 7.10 1it1A6 GLY 81 HA2 -0.05 0.03 0.40 -0.51 4.01 3.89 1it1A6 GLY 81 HA3 -0.08 0.07 0.24 -0.51 4.01 3.73 1it1A6 CYS 82 H -0.07 0.94 -0.19 -0.55 8.50 8.64 1it1A6 CYS 82 HA 0.03 0.00 0.47 -0.75 4.58 4.33 1it1A6 CYS 82 HB2 -0.00 0.15 -0.07 -0.04 2.97 3.01 1it1A6 CYS 82 HB3 0.08 0.04 0.02 -0.04 2.97 3.08 1it1A6 HIS 83 H 0.09 0.43 -0.45 -0.55 8.41 7.94 1it1A6 HIS 83 HA -0.01 0.04 0.42 -0.75 4.63 4.33 1it1A6 HIS 83 HB2 -0.04 0.04 0.16 -0.04 3.26 3.37 1it1A6 HIS 83 HB3 -0.02 -0.20 -0.44 -0.04 3.20 2.49 1it1A6 HIS 83 HD2 0.03 -0.08 -0.19 -0.04 6.97 6.69 1it1A6 HIS 83 HE1 0.02 -0.04 0.01 -0.04 7.75 7.70 1it1A6 LEU 84 H 0.08 0.76 -0.02 -0.55 8.37 8.64 1it1A6 LEU 84 HA 0.03 -0.05 0.33 -0.75 4.35 3.91 1it1A6 LEU 84 HB2 0.02 0.36 0.24 -0.04 1.64 2.22 1it1A6 LEU 84 HB3 0.01 0.00 -0.02 -0.04 1.64 1.59 1it1A6 LEU 84 HG 0.02 -0.06 0.09 -0.04 1.64 1.65 1it1A6 LEU 84 HD13 0.01 0.01 0.02 -0.04 0.93 0.92 1it1A6 LEU 84 HD23 0.01 -0.01 0.01 -0.04 0.89 0.85 1it1A6 GLU 85 H 0.03 0.23 -0.77 -0.55 8.60 7.55 1it1A6 GLU 85 HA 0.01 0.05 0.59 -0.75 4.29 4.19 1it1A6 GLU 85 HB2 0.02 0.06 0.16 -0.04 2.09 2.29 1it1A6 GLU 85 HB3 0.01 -0.04 0.02 -0.04 1.99 1.94 1it1A6 GLU 85 HG2 0.01 -0.12 -0.10 -0.04 2.34 2.09 1it1A6 GLU 85 HG3 0.01 0.18 0.06 -0.04 2.34 2.55 1it1A6 THR 86 H 0.04 0.77 0.05 -0.55 8.28 8.59 1it1A6 THR 86 HA 0.00 -0.04 0.36 -0.75 4.39 3.95 1it1A6 THR 86 HB 0.02 0.10 0.29 -0.04 4.32 4.68 1it1A6 THR 86 HG23 -0.05 -0.04 -0.05 -0.04 1.22 1.04 1it1A6 ALA 87 H -0.00 0.30 -0.95 -0.55 8.40 7.20 1it1A6 ALA 87 HA -0.03 0.00 0.55 -0.75 4.34 4.10 1it1A6 ALA 87 HB3 -0.02 0.03 -0.25 -0.04 1.41 1.13 1it1A6 GLY 88 H -0.00 0.30 -0.12 -0.55 8.43 8.06 1it1A6 GLY 88 HA2 -0.00 0.05 0.37 -0.51 4.01 3.91 1it1A6 GLY 88 HA3 -0.00 -0.01 0.38 -0.51 4.01 3.87 1it1A6 ALA 89 H -0.00 0.15 0.14 -0.55 8.40 8.14 1it1A6 ALA 89 HA -0.00 0.12 0.58 -0.75 4.34 4.28 1it1A6 ALA 89 HB3 -0.00 0.00 0.19 -0.04 1.41 1.55 1it1A6 ASP 90 H -0.01 0.50 -0.85 -0.55 8.40 7.49 1it1A6 ASP 90 HA -0.01 0.20 0.94 -0.75 4.63 5.01 1it1A6 ASP 90 HB2 -0.01 0.11 0.01 -0.04 2.71 2.77 1it1A6 ASP 90 HB3 -0.02 0.20 0.23 -0.04 2.70 3.07 1it1A6 ALA 91 H -0.00 0.33 -0.10 -0.55 8.40 8.08 1it1A6 ALA 91 HA -0.00 0.08 0.29 -0.75 4.34 3.95 1it1A6 ALA 91 HB3 -0.00 0.04 0.06 -0.04 1.41 1.47 1it1A6 ALA 92 H -0.01 -0.01 -0.85 -0.55 8.40 6.99 1it1A6 ALA 92 HA -0.01 0.13 0.51 -0.75 4.34 4.22 1it1A6 ALA 92 HB3 -0.01 0.03 0.03 -0.04 1.41 1.42 1it1A6 LYS 93 H -0.02 0.34 0.11 -0.55 8.42 8.30 1it1A6 LYS 93 HA -0.05 0.05 0.49 -0.75 4.32 4.06 1it1A6 LYS 93 HB2 -0.03 0.08 0.29 -0.04 1.87 2.17 1it1A6 LYS 93 HB3 -0.04 -0.02 0.08 -0.04 1.79 1.76 1it1A6 LYS 93 HG2 -0.06 -0.02 0.07 -0.04 1.46 1.40 1it1A6 LYS 93 HG3 -0.04 -0.08 0.06 -0.04 1.46 1.36 1it1A6 LYS 93 HD2 -0.03 0.16 0.19 -0.04 1.69 1.96 1it1A6 LYS 93 HD3 -0.05 0.14 0.08 -0.04 1.68 1.80 1it1A6 LYS 93 HE2 -0.04 -0.00 0.03 -0.04 2.99 2.94 1it1A6 LYS 93 HE3 -0.03 -0.09 0.04 -0.04 2.99 2.86 1it1A6 LYS 94 H -0.01 0.47 -0.38 -0.55 8.42 7.94 1it1A6 LYS 94 HA -0.00 0.04 0.42 -0.75 4.32 4.03 1it1A6 LYS 94 HB2 -0.00 -0.01 -0.07 -0.04 1.87 1.74 1it1A6 LYS 94 HB3 0.01 0.04 -0.10 -0.04 1.79 1.70 1it1A6 LYS 94 HG2 0.01 -0.01 -0.01 -0.04 1.46 1.41 1it1A6 LYS 94 HG3 0.01 0.01 -0.02 -0.04 1.46 1.42 1it1A6 LYS 94 HD2 -0.00 0.13 -0.15 -0.04 1.69 1.62 1it1A6 LYS 94 HD3 0.00 -0.10 -0.12 -0.04 1.68 1.41 1it1A6 LYS 94 HE2 0.01 -0.05 0.01 -0.04 2.99 2.91 1it1A6 LYS 94 HE3 0.00 0.18 0.02 -0.04 2.99 3.15 1it1A6 LYS 95 H -0.00 0.32 -0.38 -0.55 8.42 7.80 1it1A6 LYS 95 HA 0.02 0.04 0.50 -0.75 4.32 4.13 1it1A6 LYS 95 HB2 0.01 -0.01 0.02 -0.04 1.87 1.86 1it1A6 LYS 95 HB3 0.01 0.12 0.13 -0.04 1.79 2.00 1it1A6 LYS 95 HG2 -0.00 -0.10 0.11 -0.04 1.46 1.43 1it1A6 LYS 95 HG3 -0.00 0.15 0.02 -0.04 1.46 1.59 1it1A6 LYS 95 HD2 0.00 0.01 -0.27 -0.04 1.69 1.39 1it1A6 LYS 95 HD3 0.01 -0.01 -0.26 -0.04 1.68 1.39 1it1A6 LYS 95 HE2 0.00 -0.06 -0.01 -0.04 2.99 2.87 1it1A6 LYS 95 HE3 0.01 0.04 -0.02 -0.04 2.99 2.98 1it1A6 GLU 96 H -0.02 0.18 -0.35 -0.55 8.60 7.86 1it1A6 GLU 96 HA -0.00 0.05 0.67 -0.75 4.29 4.26 1it1A6 GLU 96 HB2 -0.04 -0.03 0.01 -0.04 2.09 1.98 1it1A6 GLU 96 HB3 -0.03 0.12 0.07 -0.04 1.99 2.11 1it1A6 GLU 96 HG2 -0.06 -0.09 0.34 -0.04 2.34 2.50 1it1A6 GLU 96 HG3 -0.12 0.09 -0.03 -0.04 2.34 2.24 1it1A6 LEU 97 H -0.07 0.52 -0.00 -0.55 8.37 8.27 1it1A6 LEU 97 HA -0.49 0.04 0.50 -0.75 4.35 3.65 1it1A6 LEU 97 HB2 -0.07 0.05 0.15 -0.04 1.64 1.72 1it1A6 LEU 97 HB3 -0.28 -0.14 0.03 -0.04 1.64 1.21 1it1A6 LEU 97 HG -0.15 0.05 0.20 -0.04 1.64 1.70 1it1A6 LEU 97 HD13 -0.14 -0.01 -0.12 -0.04 0.93 0.63 1it1A6 LEU 97 HD23 -0.49 -0.02 -0.12 -0.04 0.89 0.21 1it1A6 THR 98 H 0.03 0.17 -0.00 -0.55 8.28 7.93 1it1A6 THR 98 HA 0.10 0.08 0.58 -0.75 4.39 4.39 1it1A6 THR 98 HB 0.04 -0.04 0.06 -0.04 4.32 4.35 1it1A6 THR 98 HG23 0.07 0.00 -0.04 -0.04 1.22 1.21 1it1A6 GLY 99 H 0.04 0.02 -0.51 -0.55 8.43 7.44 1it1A6 GLY 99 HA2 0.05 -0.11 0.32 -0.51 4.01 3.76 1it1A6 GLY 99 HA3 0.05 0.30 0.21 -0.51 4.01 4.06 1it1A6 CYS 100 H 0.08 0.03 0.16 -0.55 8.50 8.22 1it1A6 CYS 100 HA 0.32 0.13 0.53 -0.75 4.58 4.82 1it1A6 CYS 100 HB2 0.06 -0.07 0.14 -0.04 2.97 3.06 1it1A6 CYS 100 HB3 0.15 0.01 0.08 -0.04 2.97 3.16 1it1A6 LYS 101 H 0.06 0.07 0.08 -0.55 8.42 8.07 1it1A6 LYS 101 HA 0.06 0.22 0.81 -0.75 4.32 4.67 1it1A6 LYS 101 HB2 0.02 -0.03 0.20 -0.04 1.87 2.02 1it1A6 LYS 101 HB3 0.01 0.04 0.05 -0.04 1.79 1.85 1it1A6 LYS 101 HG2 -0.02 -0.11 -0.16 -0.04 1.46 1.13 1it1A6 LYS 101 HG3 -0.01 -0.01 0.02 -0.04 1.46 1.42 1it1A6 LYS 101 HD2 -0.03 -0.00 -0.01 -0.04 1.69 1.61 1it1A6 LYS 101 HD3 -0.08 0.10 -0.05 -0.04 1.68 1.61 1it1A6 LYS 101 HE2 -0.15 0.01 -0.07 -0.04 2.99 2.74 1it1A6 LYS 101 HE3 -0.05 -0.03 -0.03 -0.04 2.99 2.84 1it1A6 GLY 102 H 0.08 0.44 0.16 -0.55 8.43 8.57 1it1A6 GLY 102 HA2 0.04 -0.02 0.32 -0.51 4.01 3.85 1it1A6 GLY 102 HA3 0.03 0.13 0.83 -0.51 4.01 4.49 1it1A6 SER 103 H 0.09 0.05 -0.39 -0.55 8.46 7.66 1it1A6 SER 103 HA 0.03 0.19 0.62 -0.75 4.49 4.58 1it1A6 SER 103 HB2 0.05 0.01 0.05 -0.04 3.95 4.02 1it1A6 SER 103 HB3 0.06 -0.13 -0.11 -0.04 3.93 3.72 1it1A6 LYS 104 H 0.03 0.69 0.33 -0.55 8.42 8.91 1it1A6 LYS 104 HA 0.02 0.14 0.69 -0.75 4.32 4.42 1it1A6 LYS 104 HB2 0.01 0.15 0.10 -0.04 1.87 2.09 1it1A6 LYS 104 HB3 0.01 -0.06 0.03 -0.04 1.79 1.73 1it1A6 LYS 104 HG2 -0.01 -0.02 -0.20 -0.04 1.46 1.20 1it1A6 LYS 104 HG3 -0.05 -0.05 -0.07 -0.04 1.46 1.25 1it1A6 LYS 104 HD2 -0.02 -0.03 -0.01 -0.04 1.69 1.59 1it1A6 LYS 104 HD3 -0.01 0.04 -0.04 -0.04 1.68 1.64 1it1A6 LYS 104 HE2 -0.02 0.02 -0.05 -0.04 2.99 2.90 1it1A6 LYS 104 HE3 -0.05 -0.02 -0.05 -0.04 2.99 2.84 1it1A6 CYS 105 H 0.03 0.20 0.13 -0.55 8.50 8.32 1it1A6 CYS 105 HA -0.01 0.07 0.52 -0.75 4.58 4.40 1it1A6 CYS 105 HB2 0.04 0.13 0.17 -0.04 2.97 3.27 1it1A6 CYS 105 HB3 -0.28 0.07 -0.04 -0.04 2.97 2.68 1it1A6 HIS 106 H 0.06 0.05 -0.41 -0.55 8.41 7.56 1it1A6 HIS 106 HA 0.05 0.23 0.81 -0.75 4.63 4.96 1it1A6 HIS 106 HB2 0.05 0.21 0.28 -0.04 3.26 3.76 1it1A6 HIS 106 HB3 0.04 -0.17 0.25 -0.04 3.20 3.28 1it1A6 HIS 106 HD2 0.07 -0.08 0.07 -0.04 6.97 6.98 1it1A6 HIS 106 HE1 0.09 0.04 -0.05 -0.04 7.75 7.79 1it1A6 SER 107 H 0.10 0.20 -0.27 -0.55 8.46 7.95 1it1A6 SER 107 HA 0.06 0.19 0.52 -0.75 4.49 4.51 1it1A6 SER 107 HB2 0.05 0.11 -0.10 -0.04 3.95 3.97 1it1A6 SER 107 HB3 0.05 -0.02 0.04 -0.04 3.93 3.96