============================================================================= 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. PHE 2 1.000 -1.865 37.825 -10.480 -99.200 -91.000 TYR 9 0.840 8.881 21.776 -10.985 -99.200 -91.000 HIS 23 0.900 -6.349 9.365 -21.660 -99.200 -91.000 TYR 28 0.840 -10.713 7.157 -11.279 -99.200 -91.000 PHE 29 1.000 -4.389 5.178 -10.257 -99.200 -91.000 HIS 58 0.900 -20.966 -3.060 -26.963 -99.200 -91.000 PHE 70 1.000 -16.073 -0.871 -10.228 -99.200 -91.000 TYR 90 0.840 -15.766 -22.161 -18.647 -99.200 -91.000 PHE 104 1.000 -15.704 3.388 -14.076 -99.200 -91.000 HIS 109 0.900 -2.657 0.062 -21.799 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1i4vA19 ALA 25 HA 0.07 -0.04 0.13 -0.75 4.34 3.75 1i4vA19 ALA 25 HB3 0.04 -0.02 0.02 -0.04 1.41 1.41 1i4vA19 PHE 26 H 0.12 0.05 -0.06 -0.55 8.34 7.90 1i4vA19 PHE 26 HA 0.00 0.13 0.64 -0.75 4.62 4.63 1i4vA19 PHE 26 HB2 0.00 0.10 -0.24 -0.04 3.15 2.97 1i4vA19 PHE 26 HB3 -0.00 -0.08 0.08 -0.04 3.06 3.02 1i4vA19 PHE 26 HD2 0.00 -0.02 0.07 -0.04 7.28 7.29 1i4vA19 PHE 26 HE2 0.00 -0.06 0.00 -0.04 7.38 7.29 1i4vA19 PHE 26 HZ 0.00 -0.06 0.00 -0.04 7.32 7.23 1i4vA19 PRO 27 HA -0.14 0.04 0.35 -0.51 4.44 4.17 1i4vA19 PRO 27 HB2 -0.13 0.03 -0.02 -0.04 2.28 2.12 1i4vA19 PRO 27 HB3 -0.08 0.00 0.09 -0.04 2.02 1.99 1i4vA19 PRO 27 HG2 -0.05 0.04 0.01 -0.04 2.03 1.99 1i4vA19 PRO 27 HG3 -0.03 0.03 0.02 -0.04 2.03 2.01 1i4vA19 PRO 27 HD2 0.01 0.17 0.08 -0.04 3.68 3.90 1i4vA19 PRO 27 HD3 0.02 0.10 -0.08 -0.04 3.65 3.66 1i4vA19 SER 28 H -0.16 0.05 -0.01 -0.55 8.46 7.79 1i4vA19 SER 28 HA -0.26 0.15 0.51 -0.75 4.49 4.13 1i4vA19 SER 28 HB2 -0.37 0.19 -0.08 -0.04 3.95 3.65 1i4vA19 SER 28 HB3 -0.18 -0.08 -0.04 -0.04 3.93 3.60 1i4vA19 PRO 29 HA -0.07 -0.02 0.41 -0.51 4.44 4.25 1i4vA19 PRO 29 HB2 -0.03 0.04 0.11 -0.04 2.28 2.36 1i4vA19 PRO 29 HB3 -0.04 0.01 0.09 -0.04 2.02 2.04 1i4vA19 PRO 29 HG2 -0.04 0.06 0.08 -0.04 2.03 2.09 1i4vA19 PRO 29 HG3 -0.05 0.03 0.05 -0.04 2.03 2.02 1i4vA19 PRO 29 HD2 -0.11 0.18 0.07 -0.04 3.68 3.78 1i4vA19 PRO 29 HD3 -0.12 0.07 -0.04 -0.04 3.65 3.52 1i4vA19 ALA 30 H -0.06 0.11 0.17 -0.55 8.40 8.07 1i4vA19 ALA 30 HA -0.03 0.12 0.60 -0.75 4.34 4.29 1i4vA19 ALA 30 HB3 -0.03 0.04 0.01 -0.04 1.41 1.39 1i4vA19 ALA 31 H -0.10 0.06 0.01 -0.55 8.40 7.82 1i4vA19 ALA 31 HA -0.07 0.23 0.84 -0.75 4.34 4.58 1i4vA19 ALA 31 HB3 -0.15 0.01 0.12 -0.04 1.41 1.35 1i4vA19 ASP 32 H -0.16 0.18 0.18 -0.55 8.40 8.04 1i4vA19 ASP 32 HA -0.08 0.19 0.82 -0.75 4.63 4.80 1i4vA19 ASP 32 HB2 0.01 0.03 0.02 -0.04 2.71 2.73 1i4vA19 ASP 32 HB3 -0.02 0.08 -0.16 -0.04 2.70 2.56 1i4vA19 TYR 33 H 0.24 0.17 0.11 -0.55 8.29 8.25 1i4vA19 TYR 33 HA -0.01 0.14 0.78 -0.75 4.56 4.72 1i4vA19 TYR 33 HB2 -0.00 -0.02 0.06 -0.04 3.06 3.05 1i4vA19 TYR 33 HB3 -0.01 0.05 -0.05 -0.04 2.98 2.93 1i4vA19 TYR 33 HD2 -0.01 -0.00 -0.01 -0.04 7.15 7.09 1i4vA19 TYR 33 HE2 -0.01 0.04 -0.07 -0.04 6.85 6.77 1i4vA19 VAL 34 H 0.05 0.15 0.11 -0.55 8.24 8.00 1i4vA19 VAL 34 HA 0.03 0.06 0.37 -0.75 4.13 3.83 1i4vA19 VAL 34 HB 0.02 0.03 0.10 -0.04 2.12 2.23 1i4vA19 VAL 34 HG13 0.00 0.01 0.06 -0.04 0.97 1.00 1i4vA19 VAL 34 HG23 0.04 -0.01 0.13 -0.04 0.95 1.07 1i4vA19 GLU 35 H 0.05 0.30 0.38 -0.55 8.60 8.78 1i4vA19 GLU 35 HA 0.03 0.15 0.77 -0.75 4.29 4.48 1i4vA19 GLU 35 HB2 0.06 0.16 -0.12 -0.04 2.09 2.15 1i4vA19 GLU 35 HB3 0.02 -0.10 -0.10 -0.04 1.99 1.77 1i4vA19 GLU 35 HG2 0.01 -0.08 -0.01 -0.04 2.34 2.22 1i4vA19 GLU 35 HG3 0.04 0.18 -0.18 -0.04 2.34 2.33 1i4vA19 GLN 36 H 0.01 0.05 0.06 -0.55 8.47 8.04 1i4vA19 GLN 36 HA 0.01 0.25 0.93 -0.75 4.36 4.80 1i4vA19 GLN 36 HB2 0.01 0.03 -0.06 -0.04 2.15 2.08 1i4vA19 GLN 36 HB3 0.00 -0.10 0.17 -0.04 2.02 2.05 1i4vA19 GLN 36 HG2 0.00 0.00 -0.07 -0.04 2.40 2.30 1i4vA19 GLN 36 HG3 0.00 0.03 0.01 -0.04 2.39 2.39 1i4vA19 GLN 36 HE21 0.00 0.00 -0.02 -0.04 6.97 6.91 1i4vA19 GLN 36 HE22 0.00 0.00 -0.01 -0.04 7.69 7.64 1i4vA19 ARG 37 H 0.00 0.13 0.07 -0.55 8.46 8.11 1i4vA19 ARG 37 HA 0.00 0.11 0.69 -0.75 4.34 4.38 1i4vA19 ARG 37 HB2 0.00 -0.04 -0.14 -0.04 1.90 1.68 1i4vA19 ARG 37 HB3 -0.00 0.01 0.06 -0.04 1.80 1.83 1i4vA19 ARG 37 HG2 0.00 0.25 0.13 -0.04 1.67 2.01 1i4vA19 ARG 37 HG3 0.00 0.01 -0.04 -0.04 1.67 1.59 1i4vA19 ARG 37 HD2 -0.00 -0.09 -0.05 -0.04 3.22 3.03 1i4vA19 ARG 37 HD3 0.00 0.01 0.03 -0.04 3.22 3.23 1i4vA19 ILE 38 H -0.00 0.17 0.01 -0.55 8.25 7.88 1i4vA19 ILE 38 HA -0.01 0.19 0.55 -0.75 4.18 4.16 1i4vA19 ILE 38 HB -0.01 0.09 -0.23 -0.04 1.89 1.70 1i4vA19 ILE 38 HG12 -0.03 0.00 0.11 -0.04 1.49 1.53 1i4vA19 ILE 38 HG13 -0.03 -0.06 0.20 -0.04 1.21 1.27 1i4vA19 ILE 38 HG23 -0.02 0.00 -0.12 -0.04 0.93 0.75 1i4vA19 ILE 38 HD13 -0.02 0.02 0.05 -0.04 0.88 0.88 1i4vA19 ASP 39 H -0.01 0.18 -0.01 -0.55 8.40 8.02 1i4vA19 ASP 39 HA -0.01 0.17 0.64 -0.75 4.63 4.67 1i4vA19 ASP 39 HB2 -0.00 0.01 0.11 -0.04 2.71 2.79 1i4vA19 ASP 39 HB3 -0.00 0.05 0.18 -0.04 2.70 2.89 1i4vA19 LEU 40 H -0.02 0.49 -0.06 -0.55 8.37 8.23 1i4vA19 LEU 40 HA -0.02 0.07 0.31 -0.75 4.35 3.96 1i4vA19 LEU 40 HB2 -0.03 0.06 0.15 -0.04 1.64 1.77 1i4vA19 LEU 40 HB3 -0.04 0.05 -0.05 -0.04 1.64 1.56 1i4vA19 LEU 40 HG -0.04 0.04 0.00 -0.04 1.64 1.60 1i4vA19 LEU 40 HD13 -0.03 -0.00 0.00 -0.04 0.93 0.85 1i4vA19 LEU 40 HD23 -0.03 -0.01 -0.09 -0.04 0.89 0.73 1i4vA19 ASN 41 H -0.01 0.11 -0.21 -0.55 8.53 7.88 1i4vA19 ASN 41 HA 0.01 0.05 0.29 -0.75 4.76 4.36 1i4vA19 ASN 41 HB2 0.02 0.12 -0.02 -0.04 2.88 2.96 1i4vA19 ASN 41 HB3 0.01 0.01 0.07 -0.04 2.79 2.84 1i4vA19 ASN 41 HD21 0.01 0.11 -0.16 -0.04 7.03 6.95 1i4vA19 ASN 41 HD22 0.01 0.00 -0.08 -0.04 7.74 7.62 1i4vA19 GLN 42 H -0.01 0.07 -0.44 -0.55 8.47 7.55 1i4vA19 GLN 42 HA -0.03 0.09 0.26 -0.75 4.36 3.93 1i4vA19 GLN 42 HB2 -0.00 -0.06 -0.05 -0.04 2.15 1.99 1i4vA19 GLN 42 HB3 -0.00 -0.02 0.03 -0.04 2.02 1.99 1i4vA19 GLN 42 HG2 -0.00 -0.00 -0.13 -0.04 2.40 2.22 1i4vA19 GLN 42 HG3 -0.01 0.12 0.11 -0.04 2.39 2.57 1i4vA19 GLN 42 HE21 0.00 -0.00 -0.06 -0.04 6.97 6.88 1i4vA19 GLN 42 HE22 0.01 -0.01 -0.04 -0.04 7.69 7.61 1i4vA19 LEU 43 H -0.01 0.23 -0.26 -0.55 8.37 7.78 1i4vA19 LEU 43 HA -0.00 -0.00 0.34 -0.75 4.35 3.93 1i4vA19 LEU 43 HB2 -0.01 0.01 -0.09 -0.04 1.64 1.51 1i4vA19 LEU 43 HB3 -0.01 -0.05 0.23 -0.04 1.64 1.76 1i4vA19 LEU 43 HG -0.01 -0.07 -0.11 -0.04 1.64 1.42 1i4vA19 LEU 43 HD13 -0.01 -0.02 -0.07 -0.04 0.93 0.78 1i4vA19 LEU 43 HD23 -0.00 0.02 -0.16 -0.04 0.89 0.71 1i4vA19 LEU 44 H -0.00 0.31 0.01 -0.55 8.37 8.15 1i4vA19 LEU 44 HA 0.05 0.07 0.51 -0.75 4.35 4.22 1i4vA19 LEU 44 HB2 0.01 -0.00 0.04 -0.04 1.64 1.64 1i4vA19 LEU 44 HB3 0.06 -0.03 -0.02 -0.04 1.64 1.61 1i4vA19 LEU 44 HG 0.01 -0.03 -0.04 -0.04 1.64 1.54 1i4vA19 LEU 44 HD13 0.01 -0.00 -0.18 -0.04 0.93 0.72 1i4vA19 LEU 44 HD23 -0.02 -0.02 -0.00 -0.04 0.89 0.81 1i4vA19 ILE 45 H -0.02 0.15 -0.34 -0.55 8.25 7.49 1i4vA19 ILE 45 HA -0.12 0.18 0.79 -0.75 4.18 4.28 1i4vA19 ILE 45 HB -0.10 0.05 0.17 -0.04 1.89 1.97 1i4vA19 ILE 45 HG12 -0.01 -0.01 -0.15 -0.04 1.49 1.27 1i4vA19 ILE 45 HG13 -0.02 -0.02 -0.66 -0.04 1.21 0.47 1i4vA19 ILE 45 HG23 -0.26 0.01 0.00 -0.04 0.93 0.64 1i4vA19 ILE 45 HD13 0.03 0.05 -0.03 -0.04 0.88 0.90 1i4vA19 GLN 46 H -0.39 -0.05 0.11 -0.55 8.47 7.59 1i4vA19 GLN 46 HA -0.07 0.06 0.38 -0.75 4.36 3.98 1i4vA19 GLN 46 HB2 -0.19 -0.08 -0.46 -0.04 2.15 1.39 1i4vA19 GLN 46 HB3 -0.07 -0.07 0.14 -0.04 2.02 1.98 1i4vA19 GLN 46 HG2 -0.03 -0.03 0.29 -0.04 2.40 2.59 1i4vA19 GLN 46 HG3 -0.04 0.16 0.02 -0.04 2.39 2.49 1i4vA19 GLN 46 HE21 -0.00 0.02 0.04 -0.04 6.97 6.99 1i4vA19 GLN 46 HE22 0.01 -0.06 0.02 -0.04 7.69 7.62 1i4vA19 HIS 47 H -0.08 0.11 0.11 -0.55 8.41 8.00 1i4vA19 HIS 47 HA 0.00 0.31 0.92 -0.75 4.63 5.11 1i4vA19 HIS 47 HB2 0.01 -0.06 -0.02 -0.04 3.26 3.15 1i4vA19 HIS 47 HB3 0.00 -0.06 0.01 -0.04 3.20 3.11 1i4vA19 HIS 47 HD2 -0.00 0.26 -0.21 -0.04 6.97 6.97 1i4vA19 HIS 47 HE1 -0.03 -0.02 -0.06 -0.04 7.75 7.59 1i4vA19 PRO 48 HA 0.05 0.08 0.36 -0.51 4.44 4.42 1i4vA19 PRO 48 HB2 0.03 0.06 -0.05 -0.04 2.28 2.28 1i4vA19 PRO 48 HB3 0.03 0.05 0.08 -0.04 2.02 2.14 1i4vA19 PRO 48 HG2 0.02 0.06 0.05 -0.04 2.03 2.12 1i4vA19 PRO 48 HG3 0.04 0.08 0.06 -0.04 2.03 2.17 1i4vA19 PRO 48 HD2 0.06 0.07 0.18 -0.04 3.68 3.95 1i4vA19 PRO 48 HD3 0.10 0.27 0.20 -0.04 3.65 4.18 1i4vA19 SER 49 H 0.06 0.04 -0.28 -0.55 8.46 7.73 1i4vA19 SER 49 HA 0.05 0.10 0.38 -0.75 4.49 4.26 1i4vA19 SER 49 HB2 0.02 -0.06 -0.53 -0.04 3.95 3.34 1i4vA19 SER 49 HB3 0.02 0.00 0.16 -0.04 3.93 4.08 1i4vA19 ALA 50 H 0.11 0.09 -0.10 -0.55 8.40 7.96 1i4vA19 ALA 50 HA 0.02 0.33 0.84 -0.75 4.34 4.78 1i4vA19 ALA 50 HB3 -0.15 0.01 0.01 -0.04 1.41 1.24 1i4vA19 THR 51 H 0.09 0.19 -0.11 -0.55 8.28 7.90 1i4vA19 THR 51 HA 0.13 0.08 1.11 -0.75 4.39 4.96 1i4vA19 THR 51 HB 0.10 -0.01 0.09 -0.04 4.32 4.46 1i4vA19 THR 51 HG23 0.09 0.06 -0.15 -0.04 1.22 1.18 1i4vA19 TYR 52 H 0.14 0.40 0.34 -0.55 8.29 8.61 1i4vA19 TYR 52 HA -0.58 0.17 0.91 -0.75 4.56 4.30 1i4vA19 TYR 52 HB2 -0.07 -0.16 0.01 -0.04 3.06 2.80 1i4vA19 TYR 52 HB3 -0.10 0.02 -0.06 -0.04 2.98 2.80 1i4vA19 TYR 52 HD2 -0.13 -0.04 -0.19 -0.04 7.15 6.75 1i4vA19 TYR 52 HE2 -0.07 0.02 -0.03 -0.04 6.85 6.74 1i4vA19 PHE 53 H -1.08 0.22 0.23 -0.55 8.34 7.16 1i4vA19 PHE 53 HA 0.03 0.03 0.85 -0.75 4.62 4.77 1i4vA19 PHE 53 HB2 -0.02 0.00 0.13 -0.04 3.15 3.22 1i4vA19 PHE 53 HB3 -0.01 0.01 0.06 -0.04 3.06 3.08 1i4vA19 PHE 53 HD2 -0.05 0.01 -0.25 -0.04 7.28 6.94 1i4vA19 PHE 53 HE2 -0.10 0.01 -0.02 -0.04 7.38 7.23 1i4vA19 PHE 53 HZ -0.13 0.01 0.01 -0.04 7.32 7.17 1i4vA19 VAL 54 H 0.17 0.47 0.28 -0.55 8.24 8.61 1i4vA19 VAL 54 HA 0.12 0.09 0.70 -0.75 4.13 4.29 1i4vA19 VAL 54 HB -0.03 0.10 -0.26 -0.04 2.12 1.89 1i4vA19 VAL 54 HG13 0.00 -0.02 -0.11 -0.04 0.97 0.81 1i4vA19 VAL 54 HG23 -0.03 -0.02 -0.06 -0.04 0.95 0.80 1i4vA19 LYS 55 H 0.05 0.15 0.15 -0.55 8.42 8.22 1i4vA19 LYS 55 HA 0.02 0.05 0.61 -0.75 4.32 4.25 1i4vA19 LYS 55 HB2 0.02 0.00 0.18 -0.04 1.87 2.04 1i4vA19 LYS 55 HB3 0.01 -0.00 -0.00 -0.04 1.79 1.75 1i4vA19 LYS 55 HG2 -0.01 -0.00 0.06 -0.04 1.46 1.47 1i4vA19 LYS 55 HG3 -0.01 0.03 0.02 -0.04 1.46 1.46 1i4vA19 LYS 55 HD2 -0.01 0.02 -0.03 -0.04 1.69 1.64 1i4vA19 LYS 55 HD3 0.00 -0.03 -0.15 -0.04 1.68 1.46 1i4vA19 LYS 55 HE2 0.00 0.02 0.08 -0.04 2.99 3.04 1i4vA19 LYS 55 HE3 -0.01 0.03 0.07 -0.04 2.99 3.04 1i4vA19 ALA 56 H 0.01 0.48 0.36 -0.55 8.40 8.70 1i4vA19 ALA 56 HA 0.01 0.09 0.64 -0.75 4.34 4.33 1i4vA19 ALA 56 HB3 0.01 0.03 0.15 -0.04 1.41 1.56 1i4vA19 SER 57 H 0.01 0.30 0.02 -0.55 8.46 8.25 1i4vA19 SER 57 HA 0.01 0.14 0.90 -0.75 4.49 4.78 1i4vA19 SER 57 HB2 0.01 0.04 0.15 -0.04 3.95 4.10 1i4vA19 SER 57 HB3 0.01 0.05 0.13 -0.04 3.93 4.07 1i4vA19 GLY 58 H 0.01 0.02 -0.19 -0.55 8.43 7.73 1i4vA19 GLY 58 HA2 0.01 0.23 0.51 -0.51 4.01 4.25 1i4vA19 GLY 58 HA3 0.01 -0.04 0.36 -0.51 4.01 3.83 1i4vA19 ASP 59 H 0.02 0.08 0.13 -0.55 8.40 8.08 1i4vA19 ASP 59 HA 0.02 0.14 0.43 -0.75 4.63 4.45 1i4vA19 ASP 59 HB2 0.01 -0.01 0.19 -0.04 2.71 2.87 1i4vA19 ASP 59 HB3 0.01 0.28 -0.13 -0.04 2.70 2.82 1i4vA19 SER 60 H 0.02 0.04 0.17 -0.55 8.46 8.14 1i4vA19 SER 60 HA 0.02 0.21 0.76 -0.75 4.49 4.72 1i4vA19 SER 60 HB2 0.02 -0.07 0.15 -0.04 3.95 4.01 1i4vA19 SER 60 HB3 0.02 0.10 -0.01 -0.04 3.93 4.00 1i4vA19 MET 61 H 0.03 0.02 -0.06 -0.55 8.47 7.91 1i4vA19 MET 61 HA 0.03 0.24 0.62 -0.75 4.52 4.66 1i4vA19 MET 61 HB2 0.04 -0.04 0.09 -0.04 2.15 2.19 1i4vA19 MET 61 HB3 0.04 0.03 0.16 -0.04 2.03 2.22 1i4vA19 MET 61 HG2 0.04 0.00 -0.09 -0.04 2.63 2.54 1i4vA19 MET 61 HG3 0.03 -0.14 -0.74 -0.04 2.56 1.68 1i4vA19 MET 61 HE3 0.05 -0.03 -0.04 -0.04 2.10 2.04 1i4vA19 ILE 62 H 0.03 0.16 -0.29 -0.55 8.25 7.60 1i4vA19 ILE 62 HA 0.02 0.16 0.33 -0.75 4.18 3.94 1i4vA19 ILE 62 HB 0.03 -0.04 0.02 -0.04 1.89 1.85 1i4vA19 ILE 62 HG12 0.02 0.11 0.20 -0.04 1.49 1.78 1i4vA19 ILE 62 HG13 0.02 -0.33 -0.04 -0.04 1.21 0.82 1i4vA19 ILE 62 HG23 0.02 0.02 -0.02 -0.04 0.93 0.91 1i4vA19 ILE 62 HD13 0.02 0.09 0.08 -0.04 0.88 1.03 1i4vA19 ASP 63 H 0.03 0.09 -0.42 -0.55 8.40 7.56 1i4vA19 ASP 63 HA 0.03 0.06 0.36 -0.75 4.63 4.32 1i4vA19 ASP 63 HB2 0.04 -0.06 0.13 -0.04 2.71 2.78 1i4vA19 ASP 63 HB3 0.04 0.25 0.28 -0.04 2.70 3.23 1i4vA19 GLY 64 H 0.03 -0.06 -0.72 -0.55 8.43 7.14 1i4vA19 GLY 64 HA2 0.03 0.07 0.17 -0.51 4.01 3.77 1i4vA19 GLY 64 HA3 0.03 0.04 0.33 -0.51 4.01 3.91 1i4vA19 GLY 65 H 0.03 0.09 -0.00 -0.55 8.43 8.00 1i4vA19 GLY 65 HA2 0.04 0.22 0.85 -0.51 4.01 4.60 1i4vA19 GLY 65 HA3 0.03 -0.02 0.25 -0.51 4.01 3.76 1i4vA19 ILE 66 H 0.03 0.27 0.00 -0.55 8.25 8.00 1i4vA19 ILE 66 HA 0.02 0.25 0.80 -0.75 4.18 4.49 1i4vA19 ILE 66 HB 0.02 -0.19 -0.03 -0.04 1.89 1.65 1i4vA19 ILE 66 HG12 0.02 0.10 -0.06 -0.04 1.49 1.50 1i4vA19 ILE 66 HG13 0.02 0.01 -0.02 -0.04 1.21 1.18 1i4vA19 ILE 66 HG23 0.01 0.10 -0.32 -0.04 0.93 0.68 1i4vA19 ILE 66 HD13 0.02 -0.05 -0.29 -0.04 0.88 0.51 1i4vA19 SER 67 H 0.02 0.23 -0.15 -0.55 8.46 8.01 1i4vA19 SER 67 HA 0.02 0.13 0.78 -0.75 4.49 4.66 1i4vA19 SER 67 HB2 0.01 0.07 0.07 -0.04 3.95 4.06 1i4vA19 SER 67 HB3 0.02 0.02 -0.21 -0.04 3.93 3.71 1i4vA19 ASP 68 H 0.01 -0.06 -0.27 -0.55 8.40 7.53 1i4vA19 ASP 68 HA 0.01 -0.05 0.39 -0.75 4.63 4.22 1i4vA19 ASP 68 HB2 0.01 0.16 0.05 -0.04 2.71 2.89 1i4vA19 ASP 68 HB3 0.01 0.09 0.00 -0.04 2.70 2.75 1i4vA19 GLY 69 H 0.00 0.29 0.24 -0.55 8.43 8.42 1i4vA19 GLY 69 HA2 -0.00 -0.06 0.39 -0.51 4.01 3.83 1i4vA19 GLY 69 HA3 0.00 0.22 0.91 -0.51 4.01 4.63 1i4vA19 ASP 70 H 0.00 0.13 0.23 -0.55 8.40 8.22 1i4vA19 ASP 70 HA -0.00 0.04 0.63 -0.75 4.63 4.54 1i4vA19 ASP 70 HB2 0.01 0.04 -0.11 -0.04 2.71 2.61 1i4vA19 ASP 70 HB3 0.01 0.33 -0.18 -0.04 2.70 2.81 1i4vA19 LEU 71 H 0.00 0.60 0.36 -0.55 8.37 8.78 1i4vA19 LEU 71 HA 0.01 0.06 1.01 -0.75 4.35 4.67 1i4vA19 LEU 71 HB2 -0.03 -0.03 0.03 -0.04 1.64 1.57 1i4vA19 LEU 71 HB3 -0.01 0.02 0.14 -0.04 1.64 1.74 1i4vA19 LEU 71 HG -0.09 -0.00 -0.05 -0.04 1.64 1.45 1i4vA19 LEU 71 HD13 -0.00 0.04 -0.32 -0.04 0.93 0.61 1i4vA19 LEU 71 HD23 -0.03 -0.01 -0.03 -0.04 0.89 0.78 1i4vA19 LEU 72 H 0.05 0.33 0.28 -0.55 8.37 8.48 1i4vA19 LEU 72 HA 0.06 0.24 0.86 -0.75 4.35 4.75 1i4vA19 LEU 72 HB2 0.04 0.07 0.04 -0.04 1.64 1.75 1i4vA19 LEU 72 HB3 0.06 -0.14 0.19 -0.04 1.64 1.71 1i4vA19 LEU 72 HG 0.06 0.09 -0.06 -0.04 1.64 1.68 1i4vA19 LEU 72 HD13 0.03 0.01 -0.09 -0.04 0.93 0.84 1i4vA19 LEU 72 HD23 0.07 -0.06 -0.34 -0.04 0.89 0.51 1i4vA19 ILE 73 H 0.09 0.43 0.10 -0.55 8.25 8.32 1i4vA19 ILE 73 HA 0.19 0.16 1.01 -0.75 4.18 4.78 1i4vA19 ILE 73 HB 0.09 0.02 0.20 -0.04 1.89 2.16 1i4vA19 ILE 73 HG12 0.09 0.02 -0.21 -0.04 1.49 1.35 1i4vA19 ILE 73 HG13 0.07 0.01 -0.35 -0.04 1.21 0.89 1i4vA19 ILE 73 HG23 0.04 -0.00 -0.18 -0.04 0.93 0.75 1i4vA19 ILE 73 HD13 0.04 -0.00 -0.10 -0.04 0.88 0.78 1i4vA19 VAL 74 H 0.11 0.44 0.32 -0.55 8.24 8.57 1i4vA19 VAL 74 HA 0.04 0.41 0.83 -0.75 4.13 4.65 1i4vA19 VAL 74 HB 0.08 -0.01 -0.01 -0.04 2.12 2.13 1i4vA19 VAL 74 HG13 0.14 -0.05 -0.23 -0.04 0.97 0.78 1i4vA19 VAL 74 HG23 0.13 -0.01 0.02 -0.04 0.95 1.05 1i4vA19 ASP 75 H 0.03 0.01 0.31 -0.55 8.40 8.21 1i4vA19 ASP 75 HA 0.08 0.17 1.14 -0.75 4.63 5.28 1i4vA19 ASP 75 HB2 0.02 -0.13 0.25 -0.04 2.71 2.81 1i4vA19 ASP 75 HB3 0.08 -0.01 0.22 -0.04 2.70 2.95 1i4vA19 SER 76 H 0.02 0.09 -0.04 -0.55 8.46 7.97 1i4vA19 SER 76 HA -0.34 0.15 0.50 -0.75 4.49 4.04 1i4vA19 SER 76 HB2 -0.68 0.10 -0.01 -0.04 3.95 3.32 1i4vA19 SER 76 HB3 -0.43 -0.07 -0.03 -0.04 3.93 3.36 1i4vA19 ALA 77 H -0.18 0.30 0.26 -0.55 8.40 8.23 1i4vA19 ALA 77 HA -0.15 0.06 0.47 -0.75 4.34 3.96 1i4vA19 ALA 77 HB3 -0.17 -0.01 -0.16 -0.04 1.41 1.03 1i4vA19 ILE 78 H -0.10 0.08 0.11 -0.55 8.25 7.79 1i4vA19 ILE 78 HA -0.07 0.18 0.75 -0.75 4.18 4.28 1i4vA19 ILE 78 HB -0.04 -0.04 -0.04 -0.04 1.89 1.73 1i4vA19 ILE 78 HG12 -0.06 0.04 -0.03 -0.04 1.49 1.40 1i4vA19 ILE 78 HG13 -0.11 -0.02 -0.26 -0.04 1.21 0.78 1i4vA19 ILE 78 HG23 -0.03 0.04 0.01 -0.04 0.93 0.91 1i4vA19 ILE 78 HD13 -0.12 -0.00 -0.03 -0.04 0.88 0.68 1i4vA19 THR 79 H -0.04 0.14 0.12 -0.55 8.28 7.95 1i4vA19 THR 79 HA -0.05 0.20 0.74 -0.75 4.39 4.53 1i4vA19 THR 79 HB -0.03 -0.01 0.20 -0.04 4.32 4.44 1i4vA19 THR 79 HG23 -0.04 0.02 -0.05 -0.04 1.22 1.11 1i4vA19 ALA 80 H -0.04 0.26 0.12 -0.55 8.40 8.19 1i4vA19 ALA 80 HA -0.02 0.07 0.34 -0.75 4.34 3.97 1i4vA19 ALA 80 HB3 -0.03 0.00 0.13 -0.04 1.41 1.47 1i4vA19 SER 81 H -0.05 0.17 0.11 -0.55 8.46 8.14 1i4vA19 SER 81 HA -0.13 0.15 0.82 -0.75 4.49 4.58 1i4vA19 SER 81 HB2 -0.01 -0.05 -0.02 -0.04 3.95 3.83 1i4vA19 SER 81 HB3 0.02 0.10 -0.05 -0.04 3.93 3.96 1i4vA19 HIS 82 H -0.09 0.09 0.13 -0.55 8.41 8.00 1i4vA19 HIS 82 HA 0.02 0.17 0.51 -0.75 4.63 4.58 1i4vA19 HIS 82 HB2 0.01 0.03 0.19 -0.04 3.26 3.45 1i4vA19 HIS 82 HB3 0.01 -0.02 0.25 -0.04 3.20 3.40 1i4vA19 HIS 82 HD2 0.01 0.08 0.12 -0.04 6.97 7.13 1i4vA19 HIS 82 HE1 0.01 0.10 -0.06 -0.04 7.75 7.76 1i4vA19 GLY 83 H 0.08 0.39 0.20 -0.55 8.43 8.56 1i4vA19 GLY 83 HA2 0.05 -0.01 0.26 -0.51 4.01 3.80 1i4vA19 GLY 83 HA3 0.05 0.12 0.65 -0.51 4.01 4.32 1i4vA19 ASP 84 H 0.03 0.08 0.21 -0.55 8.40 8.17 1i4vA19 ASP 84 HA 0.02 0.14 0.68 -0.75 4.63 4.72 1i4vA19 ASP 84 HB2 0.00 0.23 -0.03 -0.04 2.71 2.88 1i4vA19 ASP 84 HB3 0.02 -0.03 -0.09 -0.04 2.70 2.56 1i4vA19 ILE 85 H 0.03 0.19 0.04 -0.55 8.25 7.96 1i4vA19 ILE 85 HA 0.03 -0.04 0.15 -0.75 4.18 3.57 1i4vA19 ILE 85 HB 0.03 0.00 0.11 -0.04 1.89 1.99 1i4vA19 ILE 85 HG12 0.04 0.02 -0.03 -0.04 1.49 1.48 1i4vA19 ILE 85 HG13 0.03 -0.00 -0.06 -0.04 1.21 1.14 1i4vA19 ILE 85 HG23 0.04 -0.00 0.10 -0.04 0.93 1.03 1i4vA19 ILE 85 HD13 0.04 0.02 0.09 -0.04 0.88 0.99 1i4vA19 VAL 86 H 0.03 0.65 0.35 -0.55 8.24 8.72 1i4vA19 VAL 86 HA 0.04 0.17 0.71 -0.75 4.13 4.30 1i4vA19 VAL 86 HB 0.02 -0.02 -0.01 -0.04 2.12 2.06 1i4vA19 VAL 86 HG13 0.01 -0.03 -0.36 -0.04 0.97 0.55 1i4vA19 VAL 86 HG23 -0.00 0.01 0.00 -0.04 0.95 0.92 1i4vA19 ILE 87 H 0.07 0.08 0.08 -0.55 8.25 7.94 1i4vA19 ILE 87 HA 0.07 0.35 0.86 -0.75 4.18 4.71 1i4vA19 ILE 87 HB 0.08 0.04 0.05 -0.04 1.89 2.03 1i4vA19 ILE 87 HG12 0.13 -0.08 -0.06 -0.04 1.49 1.44 1i4vA19 ILE 87 HG13 0.14 0.19 -0.00 -0.04 1.21 1.49 1i4vA19 ILE 87 HG23 0.17 -0.02 0.14 -0.04 0.93 1.18 1i4vA19 ILE 87 HD13 0.05 -0.03 -0.17 -0.04 0.88 0.69 1i4vA19 ALA 88 H 0.07 0.40 0.20 -0.55 8.40 8.53 1i4vA19 ALA 88 HA 0.07 0.09 0.56 -0.75 4.34 4.31 1i4vA19 ALA 88 HB3 0.04 -0.01 -0.06 -0.04 1.41 1.33 1i4vA19 ALA 89 H 0.06 0.62 0.23 -0.55 8.40 8.77 1i4vA19 ALA 89 HA -0.10 0.33 0.81 -0.75 4.34 4.63 1i4vA19 ALA 89 HB3 0.19 0.02 -0.12 -0.04 1.41 1.46 1i4vA19 VAL 90 H -0.17 0.10 0.14 -0.55 8.24 7.76 1i4vA19 VAL 90 HA -0.03 0.16 0.73 -0.75 4.13 4.24 1i4vA19 VAL 90 HB -0.02 0.03 -0.07 -0.04 2.12 2.02 1i4vA19 VAL 90 HG13 -0.07 -0.02 -0.04 -0.04 0.97 0.81 1i4vA19 VAL 90 HG23 -0.03 0.04 -0.02 -0.04 0.95 0.90 1i4vA19 ASP 91 H -0.04 0.23 0.11 -0.55 8.40 8.14 1i4vA19 ASP 91 HA -0.05 0.05 0.32 -0.75 4.63 4.20 1i4vA19 ASP 91 HB2 -0.07 0.10 -0.57 -0.04 2.71 2.13 1i4vA19 ASP 91 HB3 -0.07 0.03 0.17 -0.04 2.70 2.80 1i4vA19 GLY 92 H -0.16 -0.10 -0.60 -0.55 8.43 7.02 1i4vA19 GLY 92 HA2 -0.32 0.00 0.22 -0.51 4.01 3.39 1i4vA19 GLY 92 HA3 -0.21 0.18 0.73 -0.51 4.01 4.20 1i4vA19 GLU 93 H -0.38 -0.24 -0.02 -0.55 8.60 7.42 1i4vA19 GLU 93 HA -0.48 0.21 0.76 -0.75 4.29 4.03 1i4vA19 GLU 93 HB2 -0.20 -0.08 0.18 -0.04 2.09 1.95 1i4vA19 GLU 93 HB3 -0.16 -0.07 -0.05 -0.04 1.99 1.68 1i4vA19 GLU 93 HG2 -0.17 0.04 -0.06 -0.04 2.34 2.11 1i4vA19 GLU 93 HG3 -0.14 0.18 -0.10 -0.04 2.34 2.24 1i4vA19 PHE 94 H -0.15 0.15 0.00 -0.55 8.34 7.79 1i4vA19 PHE 94 HA -0.12 0.38 0.88 -0.75 4.62 5.01 1i4vA19 PHE 94 HB2 -0.07 -0.05 0.11 -0.04 3.15 3.10 1i4vA19 PHE 94 HB3 -0.09 -0.01 0.04 -0.04 3.06 2.96 1i4vA19 PHE 94 HD2 -0.24 0.02 -0.00 -0.04 7.28 7.02 1i4vA19 PHE 94 HE2 -0.64 -0.02 -0.09 -0.04 7.38 6.60 1i4vA19 PHE 94 HZ -0.28 -0.02 -0.10 -0.04 7.32 6.88 1i4vA19 THR 95 H 0.06 0.29 0.02 -0.55 8.28 8.10 1i4vA19 THR 95 HA 0.05 0.13 0.65 -0.75 4.39 4.47 1i4vA19 THR 95 HB 0.04 -0.06 -0.02 -0.04 4.32 4.24 1i4vA19 THR 95 HG23 0.03 0.00 -0.10 -0.04 1.22 1.12 1i4vA19 VAL 96 H 0.05 0.13 0.04 -0.55 8.24 7.91 1i4vA19 VAL 96 HA 0.05 0.24 0.78 -0.75 4.13 4.45 1i4vA19 VAL 96 HB 0.04 -0.09 -0.04 -0.04 2.12 2.00 1i4vA19 VAL 96 HG13 0.05 -0.01 -0.46 -0.04 0.97 0.51 1i4vA19 VAL 96 HG23 0.05 -0.00 -0.33 -0.04 0.95 0.63 1i4vA19 LYS 97 H 0.04 0.56 0.13 -0.55 8.42 8.60 1i4vA19 LYS 97 HA 0.03 0.10 0.26 -0.75 4.32 3.96 1i4vA19 LYS 97 HB2 0.04 -0.15 -0.74 -0.04 1.87 0.97 1i4vA19 LYS 97 HB3 0.04 -0.04 -0.16 -0.04 1.79 1.59 1i4vA19 LYS 97 HG2 0.04 0.10 0.25 -0.04 1.46 1.81 1i4vA19 LYS 97 HG3 0.04 0.13 0.12 -0.04 1.46 1.72 1i4vA19 LYS 97 HD2 0.03 0.03 0.03 -0.04 1.69 1.74 1i4vA19 LYS 97 HD3 0.03 -0.19 0.07 -0.04 1.68 1.54 1i4vA19 LYS 97 HE2 0.02 -0.06 0.04 -0.04 2.99 2.94 1i4vA19 LYS 97 HE3 0.03 0.09 0.03 -0.04 2.99 3.09 1i4vA19 LYS 98 H 0.03 0.19 0.00 -0.55 8.42 8.09 1i4vA19 LYS 98 HA 0.03 0.28 0.49 -0.75 4.32 4.37 1i4vA19 LYS 98 HB2 0.03 0.03 0.14 -0.04 1.87 2.03 1i4vA19 LYS 98 HB3 0.03 -0.04 0.02 -0.04 1.79 1.76 1i4vA19 LYS 98 HG2 0.03 0.02 -0.41 -0.04 1.46 1.06 1i4vA19 LYS 98 HG3 0.03 -0.06 -0.31 -0.04 1.46 1.08 1i4vA19 LYS 98 HD2 0.02 0.03 -0.04 -0.04 1.69 1.66 1i4vA19 LYS 98 HD3 0.02 0.00 -0.01 -0.04 1.68 1.65 1i4vA19 LYS 98 HE2 0.02 0.00 -0.08 -0.04 2.99 2.89 1i4vA19 LYS 98 HE3 0.02 0.03 -0.08 -0.04 2.99 2.92 1i4vA19 LEU 99 H 0.04 0.37 0.33 -0.55 8.37 8.57 1i4vA19 LEU 99 HA 0.06 0.17 0.59 -0.75 4.35 4.41 1i4vA19 LEU 99 HB2 0.06 0.05 0.05 -0.04 1.64 1.76 1i4vA19 LEU 99 HB3 0.05 0.05 0.02 -0.04 1.64 1.71 1i4vA19 LEU 99 HG 0.12 -0.03 -0.45 -0.04 1.64 1.24 1i4vA19 LEU 99 HD13 0.04 -0.01 -0.24 -0.04 0.93 0.68 1i4vA19 LEU 99 HD23 -0.01 -0.01 0.06 -0.04 0.89 0.88 1i4vA19 GLN 100 H 0.08 0.54 0.32 -0.55 8.47 8.87 1i4vA19 GLN 100 HA 0.27 0.02 0.92 -0.75 4.36 4.81 1i4vA19 GLN 100 HB2 0.00 -0.06 0.07 -0.04 2.15 2.13 1i4vA19 GLN 100 HB3 0.06 0.05 -0.14 -0.04 2.02 1.95 1i4vA19 GLN 100 HG2 0.04 -0.06 0.39 -0.04 2.40 2.73 1i4vA19 GLN 100 HG3 0.01 0.05 0.02 -0.04 2.39 2.43 1i4vA19 GLN 100 HE21 0.04 0.17 -0.03 -0.04 6.97 7.11 1i4vA19 GLN 100 HE22 0.04 0.04 -0.09 -0.04 7.69 7.64 1i4vA19 LEU 101 H -0.46 -0.00 0.19 -0.55 8.37 7.55 1i4vA19 LEU 101 HA -0.03 0.14 0.74 -0.75 4.35 4.44 1i4vA19 LEU 101 HB2 0.01 0.03 -0.03 -0.04 1.64 1.62 1i4vA19 LEU 101 HB3 0.03 -0.01 0.05 -0.04 1.64 1.67 1i4vA19 LEU 101 HG 0.37 -0.13 -0.49 -0.04 1.64 1.34 1i4vA19 LEU 101 HD13 0.17 -0.02 -0.19 -0.04 0.93 0.86 1i4vA19 LEU 101 HD23 0.07 -0.01 -0.14 -0.04 0.89 0.76 1i4vA19 ARG 102 H -0.56 -0.13 0.14 -0.55 8.46 7.36 1i4vA19 ARG 102 HA -0.14 0.16 0.56 -0.75 4.34 4.17 1i4vA19 ARG 102 HB2 -0.39 -0.11 0.21 -0.04 1.90 1.57 1i4vA19 ARG 102 HB3 -0.12 0.07 0.05 -0.04 1.80 1.76 1i4vA19 ARG 102 HG2 -0.07 0.03 0.03 -0.04 1.67 1.62 1i4vA19 ARG 102 HG3 -0.09 0.06 0.04 -0.04 1.67 1.64 1i4vA19 ARG 102 HD2 -0.14 -0.01 -0.06 -0.04 3.22 2.97 1i4vA19 ARG 102 HD3 -0.27 -0.06 0.05 -0.04 3.22 2.90 1i4vA19 PRO 103 HA -0.04 0.10 0.37 -0.51 4.44 4.36 1i4vA19 PRO 103 HB2 -0.02 0.06 -0.02 -0.04 2.28 2.25 1i4vA19 PRO 103 HB3 -0.02 0.06 0.07 -0.04 2.02 2.08 1i4vA19 PRO 103 HG2 -0.03 0.04 0.05 -0.04 2.03 2.04 1i4vA19 PRO 103 HG3 -0.03 0.09 0.06 -0.04 2.03 2.11 1i4vA19 PRO 103 HD2 -0.18 -0.17 0.15 -0.04 3.68 3.44 1i4vA19 PRO 103 HD3 -0.13 0.15 0.18 -0.04 3.65 3.82 1i4vA19 THR 104 H -0.05 0.11 -0.25 -0.55 8.28 7.54 1i4vA19 THR 104 HA -0.02 0.17 0.50 -0.75 4.39 4.28 1i4vA19 THR 104 HB -0.00 -0.03 -0.22 -0.04 4.32 4.03 1i4vA19 THR 104 HG23 -0.00 -0.01 -0.06 -0.04 1.22 1.11 1i4vA19 VAL 105 H -0.01 0.15 0.01 -0.55 8.24 7.84 1i4vA19 VAL 105 HA 0.00 0.25 0.73 -0.75 4.13 4.36 1i4vA19 VAL 105 HB 0.01 -0.08 0.15 -0.04 2.12 2.16 1i4vA19 VAL 105 HG13 -0.01 0.05 0.10 -0.04 0.97 1.07 1i4vA19 VAL 105 HG23 -0.00 -0.01 0.08 -0.04 0.95 0.97 1i4vA19 GLN 106 H 0.02 0.72 0.44 -0.55 8.47 9.11 1i4vA19 GLN 106 HA 0.02 0.20 0.97 -0.75 4.36 4.79 1i4vA19 GLN 106 HB2 0.02 -0.03 0.02 -0.04 2.15 2.12 1i4vA19 GLN 106 HB3 0.02 0.04 -0.07 -0.04 2.02 1.98 1i4vA19 GLN 106 HG2 0.01 0.17 -0.72 -0.04 2.40 1.82 1i4vA19 GLN 106 HG3 0.01 -0.02 -0.54 -0.04 2.39 1.80 1i4vA19 GLN 106 HE21 0.01 -0.01 -0.18 -0.04 6.97 6.74 1i4vA19 GLN 106 HE22 0.01 0.02 -0.14 -0.04 7.69 7.54 1i4vA19 LEU 107 H 0.02 0.70 0.33 -0.55 8.37 8.88 1i4vA19 LEU 107 HA 0.04 0.07 0.71 -0.75 4.35 4.41 1i4vA19 LEU 107 HB2 0.03 -0.03 -0.32 -0.04 1.64 1.28 1i4vA19 LEU 107 HB3 0.02 0.08 -0.06 -0.04 1.64 1.64 1i4vA19 LEU 107 HG 0.03 -0.04 -0.11 -0.04 1.64 1.48 1i4vA19 LEU 107 HD13 0.04 -0.01 -0.05 -0.04 0.93 0.87 1i4vA19 LEU 107 HD23 0.01 -0.01 -0.12 -0.04 0.89 0.73 1i4vA19 ILE 108 H 0.04 0.08 -0.12 -0.55 8.25 7.70 1i4vA19 ILE 108 HA 0.04 0.30 0.76 -0.75 4.18 4.53 1i4vA19 ILE 108 HB 0.05 0.03 -0.26 -0.04 1.89 1.67 1i4vA19 ILE 108 HG12 0.08 0.02 -0.09 -0.04 1.49 1.46 1i4vA19 ILE 108 HG13 0.07 -0.01 -0.08 -0.04 1.21 1.16 1i4vA19 ILE 108 HG23 0.04 0.01 -0.05 -0.04 0.93 0.89 1i4vA19 ILE 108 HD13 0.10 0.02 -0.32 -0.04 0.88 0.64 1i4vA19 PRO 109 HA 0.03 -0.07 0.47 -0.51 4.44 4.36 1i4vA19 PRO 109 HB2 0.02 0.08 0.12 -0.04 2.28 2.46 1i4vA19 PRO 109 HB3 0.02 -0.06 0.07 -0.04 2.02 2.01 1i4vA19 PRO 109 HG2 0.01 0.10 0.03 -0.04 2.03 2.13 1i4vA19 PRO 109 HG3 0.01 -0.04 -0.04 -0.04 2.03 1.93 1i4vA19 PRO 109 HD2 0.02 0.28 -0.01 -0.04 3.68 3.93 1i4vA19 PRO 109 HD3 0.02 -0.06 -0.49 -0.04 3.65 3.09 1i4vA19 MET 110 H 0.04 0.22 0.33 -0.55 8.47 8.51 1i4vA19 MET 110 HA 0.03 0.16 0.52 -0.75 4.52 4.47 1i4vA19 MET 110 HB2 0.04 -0.12 -0.43 -0.04 2.15 1.60 1i4vA19 MET 110 HB3 0.03 0.30 -0.11 -0.04 2.03 2.21 1i4vA19 MET 110 HG2 0.08 -0.21 -0.33 -0.04 2.63 2.13 1i4vA19 MET 110 HG3 0.06 0.20 -0.48 -0.04 2.56 2.30 1i4vA19 MET 110 HE3 0.06 0.00 0.05 -0.04 2.10 2.16 1i4vA19 ASN 111 H 0.03 0.15 0.06 -0.55 8.53 8.23 1i4vA19 ASN 111 HA 0.04 -0.03 0.66 -0.75 4.76 4.66 1i4vA19 ASN 111 HB2 0.03 -0.35 -0.16 -0.04 2.88 2.35 1i4vA19 ASN 111 HB3 0.03 0.07 0.21 -0.04 2.79 3.05 1i4vA19 ASN 111 HD21 0.02 0.06 0.01 -0.04 7.03 7.08 1i4vA19 ASN 111 HD22 0.02 0.12 0.12 -0.04 7.74 7.96 1i4vA19 SER 112 H 0.04 0.06 0.15 -0.55 8.46 8.16 1i4vA19 SER 112 HA 0.09 0.26 0.79 -0.75 4.49 4.87 1i4vA19 SER 112 HB2 0.06 0.06 0.08 -0.04 3.95 4.11 1i4vA19 SER 112 HB3 0.04 -0.01 0.01 -0.04 3.93 3.93 1i4vA19 ALA 113 H 0.03 -0.11 0.02 -0.55 8.40 7.79 1i4vA19 ALA 113 HA -0.08 0.18 0.56 -0.75 4.34 4.25 1i4vA19 ALA 113 HB3 -0.04 0.00 0.16 -0.04 1.41 1.49 1i4vA19 TYR 114 H 0.22 0.44 -0.27 -0.55 8.29 8.14 1i4vA19 TYR 114 HA 0.01 -0.02 0.16 -0.75 4.56 3.95 1i4vA19 TYR 114 HB2 0.01 -0.01 -0.07 -0.04 3.06 2.95 1i4vA19 TYR 114 HB3 0.01 0.04 -0.04 -0.04 2.98 2.95 1i4vA19 TYR 114 HD2 0.01 0.11 -0.01 -0.04 7.15 7.22 1i4vA19 TYR 114 HE2 0.00 -0.00 0.03 -0.04 6.85 6.84 1i4vA19 SER 115 H 0.05 0.12 -0.03 -0.55 8.46 8.05 1i4vA19 SER 115 HA -0.07 0.20 0.81 -0.75 4.49 4.67 1i4vA19 SER 115 HB2 -0.02 0.01 0.12 -0.04 3.95 4.02 1i4vA19 SER 115 HB3 -0.03 -0.02 0.03 -0.04 3.93 3.87 1i4vA19 PRO 116 HA 0.05 0.06 0.38 -0.51 4.44 4.42 1i4vA19 PRO 116 HB2 0.05 0.01 0.07 -0.04 2.28 2.37 1i4vA19 PRO 116 HB3 0.06 0.00 0.02 -0.04 2.02 2.06 1i4vA19 PRO 116 HG2 0.10 0.03 0.05 -0.04 2.03 2.16 1i4vA19 PRO 116 HG3 0.15 0.02 -0.01 -0.04 2.03 2.15 1i4vA19 PRO 116 HD2 0.06 0.14 0.09 -0.04 3.68 3.93 1i4vA19 PRO 116 HD3 0.26 0.10 -0.34 -0.04 3.65 3.63 1i4vA19 ILE 117 H 0.03 0.42 0.45 -0.55 8.25 8.59 1i4vA19 ILE 117 HA 0.01 0.15 0.93 -0.75 4.18 4.51 1i4vA19 ILE 117 HB 0.00 0.05 -0.08 -0.04 1.89 1.83 1i4vA19 ILE 117 HG12 -0.00 -0.05 -0.02 -0.04 1.49 1.38 1i4vA19 ILE 117 HG13 0.00 0.17 -0.07 -0.04 1.21 1.27 1i4vA19 ILE 117 HG23 0.01 0.01 0.09 -0.04 0.93 1.00 1i4vA19 ILE 117 HD13 -0.00 -0.02 0.08 -0.04 0.88 0.89 1i4vA19 THR 118 H 0.01 0.17 0.17 -0.55 8.28 8.07 1i4vA19 THR 118 HA 0.01 0.16 0.94 -0.75 4.39 4.75 1i4vA19 THR 118 HB 0.01 -0.01 0.00 -0.04 4.32 4.27 1i4vA19 THR 118 HG23 0.00 0.02 0.00 -0.04 1.22 1.20 1i4vA19 ILE 119 H 0.01 0.27 0.03 -0.55 8.25 8.00 1i4vA19 ILE 119 HA -0.00 0.11 0.38 -0.75 4.18 3.92 1i4vA19 ILE 119 HB 0.01 -0.16 0.18 -0.04 1.89 1.87 1i4vA19 ILE 119 HG12 0.01 0.01 -0.08 -0.04 1.49 1.38 1i4vA19 ILE 119 HG13 0.01 0.06 -0.15 -0.04 1.21 1.09 1i4vA19 ILE 119 HG23 -0.00 -0.03 -0.06 -0.04 0.93 0.81 1i4vA19 ILE 119 HD13 0.02 0.01 -0.21 -0.04 0.88 0.66 1i4vA19 SER 120 H 0.00 -0.09 0.02 -0.55 8.46 7.85 1i4vA19 SER 120 HA -0.00 0.23 0.59 -0.75 4.49 4.56 1i4vA19 SER 120 HB2 -0.00 0.18 -0.20 -0.04 3.95 3.89 1i4vA19 SER 120 HB3 -0.00 -0.25 -0.00 -0.04 3.93 3.63 1i4vA19 SER 121 H -0.00 -0.03 0.02 -0.55 8.46 7.90 1i4vA19 SER 121 HA -0.00 0.10 0.44 -0.75 4.49 4.27 1i4vA19 SER 121 HB2 -0.00 0.24 -0.29 -0.04 3.95 3.86 1i4vA19 SER 121 HB3 -0.00 -0.02 -0.02 -0.04 3.93 3.84 1i4vA19 GLU 122 H -0.00 0.02 0.12 -0.55 8.60 8.19 1i4vA19 GLU 122 HA -0.00 -0.01 0.34 -0.75 4.29 3.87 1i4vA19 GLU 122 HB2 -0.01 -0.06 -0.48 -0.04 2.09 1.50 1i4vA19 GLU 122 HB3 -0.01 0.09 0.31 -0.04 1.99 2.34 1i4vA19 GLU 122 HG2 -0.01 -0.06 0.07 -0.04 2.34 2.31 1i4vA19 GLU 122 HG3 -0.02 0.11 0.03 -0.04 2.34 2.42 1i4vA19 ASP 123 H 0.00 -0.13 -0.08 -0.55 8.40 7.64 1i4vA19 ASP 123 HA -0.00 0.29 0.74 -0.75 4.63 4.90 1i4vA19 ASP 123 HB2 -0.00 -0.18 0.09 -0.04 2.71 2.58 1i4vA19 ASP 123 HB3 -0.00 0.08 0.00 -0.04 2.70 2.74 1i4vA19 THR 124 H 0.00 0.04 -0.02 -0.55 8.28 7.75 1i4vA19 THR 124 HA 0.01 0.22 0.69 -0.75 4.39 4.56 1i4vA19 THR 124 HB -0.01 -0.05 0.12 -0.04 4.32 4.34 1i4vA19 THR 124 HG23 -0.00 -0.01 0.03 -0.04 1.22 1.19 1i4vA19 LEU 125 H 0.02 0.27 -0.06 -0.55 8.37 8.05 1i4vA19 LEU 125 HA 0.02 0.19 0.84 -0.75 4.35 4.65 1i4vA19 LEU 125 HB2 0.02 -0.17 -0.10 -0.04 1.64 1.35 1i4vA19 LEU 125 HB3 0.05 0.03 -0.03 -0.04 1.64 1.64 1i4vA19 LEU 125 HG 0.02 -0.05 -0.10 -0.04 1.64 1.46 1i4vA19 LEU 125 HD13 0.02 0.01 -0.12 -0.04 0.93 0.81 1i4vA19 LEU 125 HD23 -0.00 -0.00 -0.09 -0.04 0.89 0.76 1i4vA19 ASP 126 H 0.04 0.48 0.21 -0.55 8.40 8.58 1i4vA19 ASP 126 HA 0.05 0.10 0.73 -0.75 4.63 4.76 1i4vA19 ASP 126 HB2 0.04 0.01 -0.22 -0.04 2.71 2.50 1i4vA19 ASP 126 HB3 0.04 0.03 -0.03 -0.04 2.70 2.71 1i4vA19 VAL 127 H -0.00 0.11 0.09 -0.55 8.24 7.89 1i4vA19 VAL 127 HA 0.07 0.03 0.56 -0.75 4.13 4.04 1i4vA19 VAL 127 HB -0.03 -0.00 0.07 -0.04 2.12 2.12 1i4vA19 VAL 127 HG13 0.03 0.03 -0.00 -0.04 0.97 0.99 1i4vA19 VAL 127 HG23 -0.08 -0.02 -0.14 -0.04 0.95 0.68 1i4vA19 PHE 128 H 0.22 0.60 0.24 -0.55 8.34 8.85 1i4vA19 PHE 128 HA 0.00 0.11 0.55 -0.75 4.62 4.53 1i4vA19 PHE 128 HB2 0.10 0.07 -0.13 -0.04 3.15 3.15 1i4vA19 PHE 128 HB3 0.03 -0.15 0.09 -0.04 3.06 2.99 1i4vA19 PHE 128 HD2 -0.01 -0.03 -0.10 -0.04 7.28 7.11 1i4vA19 PHE 128 HE2 -0.15 -0.02 -0.07 -0.04 7.38 7.09 1i4vA19 PHE 128 HZ -0.17 0.01 -0.06 -0.04 7.32 7.06 1i4vA19 GLY 129 H 0.15 0.01 0.08 -0.55 8.43 8.12 1i4vA19 GLY 129 HA2 -0.15 0.17 1.06 -0.51 4.01 4.58 1i4vA19 GLY 129 HA3 -0.03 -0.20 0.14 -0.51 4.01 3.41 1i4vA19 VAL 130 H -0.00 0.13 0.42 -0.55 8.24 8.24 1i4vA19 VAL 130 HA 0.00 0.11 0.83 -0.75 4.13 4.31 1i4vA19 VAL 130 HB -0.02 0.11 -0.40 -0.04 2.12 1.77 1i4vA19 VAL 130 HG13 0.03 0.03 -0.01 -0.04 0.97 0.97 1i4vA19 VAL 130 HG23 0.01 -0.00 -0.04 -0.04 0.95 0.88 1i4vA19 VAL 131 H 0.01 -0.22 0.35 -0.55 8.24 7.83 1i4vA19 VAL 131 HA -0.00 0.27 1.00 -0.75 4.13 4.64 1i4vA19 VAL 131 HB -0.07 -0.03 -0.04 -0.04 2.12 1.94 1i4vA19 VAL 131 HG13 -0.12 -0.04 -0.02 -0.04 0.97 0.76 1i4vA19 VAL 131 HG23 -0.57 0.03 0.08 -0.04 0.95 0.45 1i4vA19 ILE 132 H 0.12 0.18 0.07 -0.55 8.25 8.07 1i4vA19 ILE 132 HA 0.07 0.12 0.67 -0.75 4.18 4.28 1i4vA19 ILE 132 HB 0.09 0.03 0.19 -0.04 1.89 2.16 1i4vA19 ILE 132 HG12 0.06 0.04 0.03 -0.04 1.49 1.58 1i4vA19 ILE 132 HG13 0.06 0.11 -0.45 -0.04 1.21 0.90 1i4vA19 ILE 132 HG23 0.06 -0.02 0.04 -0.04 0.93 0.97 1i4vA19 ILE 132 HD13 0.06 -0.03 -0.33 -0.04 0.88 0.54 1i4vA19 HIS 133 H 0.09 0.35 0.08 -0.55 8.41 8.38 1i4vA19 HIS 133 HA 0.02 0.07 0.58 -0.75 4.63 4.54 1i4vA19 HIS 133 HB2 0.03 -0.00 0.23 -0.04 3.26 3.48 1i4vA19 HIS 133 HB3 0.01 0.04 0.02 -0.04 3.20 3.22 1i4vA19 HIS 133 HD2 -0.00 0.19 0.09 -0.04 6.97 7.20 1i4vA19 HIS 133 HE1 0.01 -0.01 0.03 -0.04 7.75 7.74 1i4vA19 VAL 134 H 0.05 0.19 0.24 -0.55 8.24 8.17 1i4vA19 VAL 134 HA 0.05 0.11 0.61 -0.75 4.13 4.15 1i4vA19 VAL 134 HB 0.02 -0.02 -0.08 -0.04 2.12 2.01 1i4vA19 VAL 134 HG13 0.04 0.06 -0.08 -0.04 0.97 0.95 1i4vA19 VAL 134 HG23 0.01 -0.01 0.14 -0.04 0.95 1.04 1i4vA19 VAL 135 H 0.03 0.76 0.33 -0.55 8.24 8.80 1i4vA19 VAL 135 HA 0.01 0.15 0.75 -0.75 4.13 4.28 1i4vA19 VAL 135 HB 0.01 -0.13 0.31 -0.04 2.12 2.27 1i4vA19 VAL 135 HG13 -0.01 -0.00 -0.11 -0.04 0.97 0.81 1i4vA19 VAL 135 HG23 0.03 0.06 -0.12 -0.04 0.95 0.88 1i4vA19 LYS 136 H -0.00 0.26 0.08 -0.55 8.42 8.21 1i4vA19 LYS 136 HA 0.00 0.13 0.59 -0.75 4.32 4.29 1i4vA19 LYS 136 HB2 -0.00 0.01 0.15 -0.04 1.87 1.99 1i4vA19 LYS 136 HB3 -0.00 -0.01 0.13 -0.04 1.79 1.86 1i4vA19 LYS 136 HG2 -0.00 -0.01 -0.01 -0.04 1.46 1.41 1i4vA19 LYS 136 HG3 0.00 0.12 0.04 -0.04 1.46 1.58 1i4vA19 LYS 136 HD2 0.00 -0.03 -0.11 -0.04 1.69 1.51 1i4vA19 LYS 136 HD3 -0.00 -0.00 -0.01 -0.04 1.68 1.62 1i4vA19 LYS 136 HE2 0.00 -0.01 -0.03 -0.04 2.99 2.91 1i4vA19 LYS 136 HE3 0.00 -0.02 -0.01 -0.04 2.99 2.92 1i4vA19 ALA 137 H -0.01 0.21 0.20 -0.55 8.40 8.27 1i4vA19 ALA 137 HA -0.01 -0.00 0.31 -0.75 4.34 3.89 1i4vA19 ALA 137 HB3 -0.01 -0.00 0.05 -0.04 1.41 1.41 1i4vA19 MET 138 H -0.01 0.20 0.22 -0.55 8.47 8.33 1i4vA19 MET 138 HA -0.01 0.12 0.87 -0.75 4.52 4.75 1i4vA19 MET 138 HB2 -0.01 0.12 0.16 -0.04 2.15 2.38 1i4vA19 MET 138 HB3 -0.01 -0.00 0.15 -0.04 2.03 2.13 1i4vA19 MET 138 HG2 -0.01 -0.03 0.00 -0.04 2.63 2.55 1i4vA19 MET 138 HG3 -0.01 0.04 -0.02 -0.04 2.56 2.53 1i4vA19 MET 138 HE3 -0.00 -0.01 -0.02 -0.04 2.10 2.03 1i4vA19 ARG 139 H -0.01 0.19 -0.03 -0.55 8.46 8.06 1i4vA19 ARG 139 HA -0.01 0.16 0.44 -0.75 4.34 4.17 1i4vA19 ARG 139 HB2 -0.01 0.00 -0.04 -0.04 1.90 1.81 1i4vA19 ARG 139 HB3 -0.01 0.02 0.07 -0.04 1.80 1.85 1i4vA19 ARG 139 HG2 -0.01 0.02 0.05 -0.04 1.67 1.69 1i4vA19 ARG 139 HG3 -0.01 -0.00 0.00 -0.04 1.67 1.62 1i4vA19 ARG 139 HD2 -0.01 -0.01 0.00 -0.04 3.22 3.17 1i4vA19 ARG 139 HD3 -0.01 0.01 0.02 -0.04 3.22 3.20