============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 26 rings ring int. center anis. iso. HIS 17 0.900 -21.916 31.984 56.417 -99.200 -91.000 HIS 22 0.900 -28.951 20.489 48.305 -99.200 -91.000 TYR 30 0.840 -30.827 11.039 55.767 -99.200 -91.000 HIS 32 0.900 -24.834 11.928 54.449 -99.200 -91.000 TRP 33 1.040 -22.281 19.805 53.618 -99.200 -91.000 TRP6 33 1.020 -21.216 21.334 52.164 -99.200 -91.000 TYR 34 0.840 -18.215 11.616 54.274 -99.200 -91.000 TYR 44 0.840 -20.650 12.639 59.265 -99.200 -91.000 HIS 47 0.900 -26.322 12.411 59.040 -99.200 -91.000 HIS 74 0.900 -21.190 27.466 64.077 -99.200 -91.000 TYR 84 0.840 -14.354 22.015 54.481 -99.200 -91.000 TYR 85 0.840 -14.357 16.141 48.031 -99.200 -91.000 TYR 96 0.840 -24.333 0.595 48.148 -99.200 -91.000 PHE 101 1.000 -15.854 11.441 48.698 -99.200 -91.000 HIS 110 0.900 -5.550 33.282 52.657 -99.200 -91.000 TYR 121 0.840 14.594 38.409 55.631 -99.200 -91.000 PHE 136 1.000 6.826 38.421 49.369 -99.200 -91.000 PHE 139 1.000 3.653 36.753 51.685 -99.200 -91.000 TYR 154 0.840 12.441 25.665 38.253 -99.200 -91.000 PHE 168 1.000 5.444 35.346 64.001 -99.200 -91.000 TRP 176 1.040 14.700 26.385 42.907 -99.200 -91.000 TRP6 176 1.020 12.581 25.897 43.838 -99.200 -91.000 PHE 182 1.000 16.517 34.049 40.988 -99.200 -91.000 PHE 188 1.000 9.736 35.897 45.906 -99.200 -91.000 PHE 198 1.000 15.354 44.810 55.637 -99.200 -91.000 PHE 199 1.000 12.849 43.976 47.978 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3kprI1 LYS 2 HA -0.01 -0.06 0.26 -0.75 4.32 3.75 3kprI1 LYS 2 HB2 -0.00 -0.00 0.06 -0.04 1.87 1.88 3kprI1 LYS 2 HB3 0.01 -0.06 0.06 -0.04 1.79 1.76 3kprI1 LYS 2 HG2 0.01 -0.04 -0.05 -0.04 1.46 1.33 3kprI1 LYS 2 HG3 0.01 0.03 -0.27 -0.04 1.46 1.19 3kprI1 LYS 2 HD2 0.00 0.00 0.07 -0.04 1.69 1.73 3kprI1 LYS 2 HD3 0.00 -0.01 0.02 -0.04 1.68 1.65 3kprI1 LYS 2 HE2 0.01 -0.01 0.02 -0.04 2.99 2.97 3kprI1 LYS 2 HE3 0.01 -0.03 -0.02 -0.04 2.99 2.91 3kprI1 THR 3 H -0.00 0.16 0.20 -0.55 8.28 8.10 3kprI1 THR 3 HA 0.03 0.33 1.04 -0.75 4.39 5.03 3kprI1 THR 3 HB -0.01 -0.04 0.00 -0.04 4.32 4.23 3kprI1 THR 3 HG23 0.00 -0.02 -0.28 -0.04 1.22 0.88 3kprI1 THR 4 H -0.00 0.60 0.38 -0.55 8.28 8.71 3kprI1 THR 4 HA 0.01 0.16 1.02 -0.75 4.39 4.83 3kprI1 THR 4 HB 0.01 0.03 0.04 -0.04 4.32 4.36 3kprI1 THR 4 HG23 0.01 0.00 -0.09 -0.04 1.22 1.10 3kprI1 GLN 5 H 0.03 0.25 0.19 -0.55 8.47 8.40 3kprI1 GLN 5 HA 0.05 0.15 0.70 -0.75 4.36 4.51 3kprI1 GLN 5 HB2 0.11 0.18 0.12 -0.04 2.15 2.52 3kprI1 GLN 5 HB3 0.07 -0.02 0.10 -0.04 2.02 2.13 3kprI1 GLN 5 HG2 0.02 -0.16 0.00 -0.04 2.40 2.23 3kprI1 GLN 5 HG3 0.05 0.19 -0.28 -0.04 2.39 2.31 3kprI1 GLN 5 HE21 0.11 -0.06 -0.14 -0.04 6.97 6.84 3kprI1 GLN 5 HE22 0.24 0.17 -0.03 -0.04 7.69 8.03 3kprI1 PRO 7 HA 0.03 -0.01 0.45 -0.51 4.44 4.40 3kprI1 PRO 7 HB2 0.04 0.15 0.05 -0.04 2.28 2.48 3kprI1 PRO 7 HB3 0.03 -0.02 0.15 -0.04 2.02 2.15 3kprI1 PRO 7 HG2 0.06 0.03 0.02 -0.04 2.03 2.10 3kprI1 PRO 7 HG3 0.05 0.04 0.11 -0.04 2.03 2.19 3kprI1 PRO 7 HD2 0.10 0.30 0.24 -0.04 3.68 4.27 3kprI1 PRO 7 HD3 0.06 0.06 0.13 -0.04 3.65 3.86 3kprI1 ASN 8 H 0.03 0.04 0.23 -0.55 8.53 8.29 3kprI1 ASN 8 HA 0.03 0.21 0.53 -0.75 4.76 4.77 3kprI1 ASN 8 HB2 0.02 -0.02 0.20 -0.04 2.88 3.05 3kprI1 ASN 8 HB3 0.03 -0.06 0.19 -0.04 2.79 2.91 3kprI1 ASN 8 HD21 0.02 -0.01 0.00 -0.04 7.03 7.01 3kprI1 ASN 8 HD22 0.02 -0.03 0.01 -0.04 7.74 7.70 3kprI1 SER 9 H 0.03 0.11 0.10 -0.55 8.46 8.16 3kprI1 SER 9 HA 0.03 0.19 0.89 -0.75 4.49 4.85 3kprI1 SER 9 HB2 0.04 0.05 0.14 -0.04 3.95 4.14 3kprI1 SER 9 HB3 0.03 0.01 -0.07 -0.04 3.93 3.85 3kprI1 MET 10 H 0.03 0.63 0.32 -0.55 8.47 8.91 3kprI1 MET 10 HA 0.03 0.02 0.62 -0.75 4.52 4.43 3kprI1 MET 10 HB2 0.02 0.08 -0.19 -0.04 2.15 2.03 3kprI1 MET 10 HB3 0.01 -0.03 -0.08 -0.04 2.03 1.89 3kprI1 MET 10 HG2 -0.01 -0.01 -0.19 -0.04 2.63 2.38 3kprI1 MET 10 HG3 0.01 -0.04 0.13 -0.04 2.56 2.62 3kprI1 MET 10 HE3 0.02 -0.02 0.11 -0.04 2.10 2.17 3kprI1 GLU 11 H 0.04 0.16 0.20 -0.55 8.60 8.46 3kprI1 GLU 11 HA 0.08 0.23 1.02 -0.75 4.29 4.86 3kprI1 GLU 11 HB2 0.09 -0.01 0.04 -0.04 2.09 2.16 3kprI1 GLU 11 HB3 0.28 0.04 0.08 -0.04 1.99 2.35 3kprI1 GLU 11 HG2 0.07 -0.10 -0.04 -0.04 2.34 2.24 3kprI1 GLU 11 HG3 0.08 0.02 -0.01 -0.04 2.34 2.40 3kprI1 SER 12 H 0.09 0.58 0.37 -0.55 8.46 8.95 3kprI1 SER 12 HA 0.06 0.06 0.39 -0.75 4.49 4.25 3kprI1 SER 12 HB2 0.01 0.07 0.03 -0.04 3.95 4.02 3kprI1 SER 12 HB3 0.01 0.09 -0.07 -0.04 3.93 3.91 3kprI1 ASN 13 H 0.04 0.17 0.12 -0.55 8.53 8.32 3kprI1 ASN 13 HA 0.08 0.18 0.98 -0.75 4.76 5.25 3kprI1 ASN 13 HB2 0.02 -0.02 0.07 -0.04 2.88 2.91 3kprI1 ASN 13 HB3 0.02 0.09 -0.00 -0.04 2.79 2.85 3kprI1 ASN 13 HD21 -0.01 -0.06 -0.10 -0.04 7.03 6.82 3kprI1 ASN 13 HD22 0.00 -0.02 -0.13 -0.04 7.74 7.55 3kprI1 GLU 14 H 0.01 0.47 0.20 -0.55 8.60 8.74 3kprI1 GLU 14 HA -0.01 0.15 0.33 -0.75 4.29 4.02 3kprI1 GLU 14 HB2 -0.01 -0.01 0.10 -0.04 2.09 2.13 3kprI1 GLU 14 HB3 -0.01 -0.02 -0.04 -0.04 1.99 1.87 3kprI1 GLU 14 HG2 -0.02 -0.01 0.25 -0.04 2.34 2.52 3kprI1 GLU 14 HG3 -0.02 0.08 -0.03 -0.04 2.34 2.33 3kprI1 GLU 15 H -0.01 0.79 0.28 -0.55 8.60 9.12 3kprI1 GLU 15 HA -0.00 -0.01 0.27 -0.75 4.29 3.79 3kprI1 GLU 15 HB2 -0.00 0.13 0.15 -0.04 2.09 2.33 3kprI1 GLU 15 HB3 -0.00 -0.03 0.15 -0.04 1.99 2.07 3kprI1 GLU 15 HG2 -0.01 -0.16 -0.50 -0.04 2.34 1.63 3kprI1 GLU 15 HG3 -0.01 0.00 -0.09 -0.04 2.34 2.20 3kprI1 GLU 16 H -0.00 0.24 -0.53 -0.55 8.60 7.76 3kprI1 GLU 16 HA 0.01 0.18 0.81 -0.75 4.29 4.53 3kprI1 GLU 16 HB2 0.01 0.10 0.03 -0.04 2.09 2.18 3kprI1 GLU 16 HB3 0.01 0.05 0.07 -0.04 1.99 2.08 3kprI1 GLU 16 HG2 0.00 0.15 -0.25 -0.04 2.34 2.20 3kprI1 GLU 16 HG3 0.01 -0.14 -0.04 -0.04 2.34 2.13 3kprI1 PRO 17 HA -0.03 0.22 0.55 -0.51 4.44 4.67 3kprI1 PRO 17 HB2 0.07 -0.06 -0.06 -0.04 2.28 2.19 3kprI1 PRO 17 HB3 0.04 0.12 0.16 -0.04 2.02 2.30 3kprI1 PRO 17 HG2 0.07 -0.04 0.08 -0.04 2.03 2.09 3kprI1 PRO 17 HG3 0.06 0.00 0.09 -0.04 2.03 2.14 3kprI1 PRO 17 HD2 0.02 0.01 0.24 -0.04 3.68 3.92 3kprI1 PRO 17 HD3 0.02 0.18 0.25 -0.04 3.65 4.06 3kprI1 VAL 18 H -0.13 0.65 0.25 -0.55 8.24 8.46 3kprI1 VAL 18 HA 0.01 0.17 0.90 -0.75 4.13 4.45 3kprI1 VAL 18 HB -0.19 -0.12 0.09 -0.04 2.12 1.86 3kprI1 VAL 18 HG13 -0.14 0.01 -0.25 -0.04 0.97 0.55 3kprI1 VAL 18 HG23 -0.06 0.03 -0.25 -0.04 0.95 0.62 3kprI1 HIS 19 H 0.12 0.22 0.07 -0.55 8.41 8.27 3kprI1 HIS 19 HA -0.16 0.17 0.85 -0.75 4.63 4.74 3kprI1 HIS 19 HB2 -0.06 0.00 0.15 -0.04 3.26 3.32 3kprI1 HIS 19 HB3 -0.06 -0.01 -0.03 -0.04 3.20 3.05 3kprI1 HIS 19 HD2 -0.05 -0.02 -0.11 -0.04 6.97 6.75 3kprI1 HIS 19 HE1 -0.03 0.02 -0.15 -0.04 7.75 7.55 3kprI1 LEU 20 H -0.26 0.76 0.17 -0.55 8.37 8.50 3kprI1 LEU 20 HA -0.02 0.18 0.80 -0.75 4.35 4.55 3kprI1 LEU 20 HB2 -0.47 -0.02 0.22 -0.04 1.64 1.33 3kprI1 LEU 20 HB3 -0.01 0.04 0.01 -0.04 1.64 1.64 3kprI1 LEU 20 HG -0.28 -0.08 -0.25 -0.04 1.64 1.00 3kprI1 LEU 20 HD13 -0.80 -0.01 -0.09 -0.04 0.93 -0.01 3kprI1 LEU 20 HD23 -0.10 0.01 -0.11 -0.04 0.89 0.65 3kprI1 PRO 21 HA 0.13 0.13 0.57 -0.51 4.44 4.76 3kprI1 PRO 21 HB2 0.06 0.02 0.02 -0.04 2.28 2.34 3kprI1 PRO 21 HB3 0.06 -0.01 0.05 -0.04 2.02 2.08 3kprI1 PRO 21 HG2 0.06 -0.01 0.11 -0.04 2.03 2.15 3kprI1 PRO 21 HG3 0.04 0.03 0.09 -0.04 2.03 2.15 3kprI1 PRO 21 HD2 0.07 0.06 0.25 -0.04 3.68 4.02 3kprI1 PRO 21 HD3 0.04 0.44 0.35 -0.04 3.65 4.44 3kprI1 CYS 22 H 0.15 0.64 0.42 -0.55 8.50 9.16 3kprI1 CYS 22 HA 0.09 0.19 0.75 -0.75 4.58 4.85 3kprI1 CYS 22 HB2 0.25 0.06 -0.17 -0.04 2.97 3.07 3kprI1 CYS 22 HB3 0.31 -0.08 -0.05 -0.04 2.97 3.11 3kprI1 ASN 23 H -0.03 0.68 0.34 -0.55 8.53 8.97 3kprI1 ASN 23 HA -0.24 0.16 1.16 -0.75 4.76 5.08 3kprI1 ASN 23 HB2 -0.03 0.10 0.25 -0.04 2.88 3.16 3kprI1 ASN 23 HB3 -0.04 -0.05 0.09 -0.04 2.79 2.74 3kprI1 ASN 23 HD21 -0.02 -0.03 -0.01 -0.04 7.03 6.93 3kprI1 ASN 23 HD22 -0.02 -0.03 0.02 -0.04 7.74 7.67 3kprI1 HIS 24 H -0.49 0.52 0.02 -0.55 8.41 7.91 3kprI1 HIS 24 HA -0.00 0.20 0.81 -0.75 4.63 4.88 3kprI1 HIS 24 HB2 0.00 -0.00 0.02 -0.04 3.26 3.24 3kprI1 HIS 24 HB3 -0.02 0.05 -0.03 -0.04 3.20 3.16 3kprI1 HIS 24 HD2 -0.02 -0.02 -0.31 -0.04 6.97 6.58 3kprI1 HIS 24 HE1 0.06 0.05 -0.46 -0.04 7.75 7.35 3kprI1 SER 25 H 0.03 0.13 0.01 -0.55 8.46 8.09 3kprI1 SER 25 HA 0.04 0.08 0.46 -0.75 4.49 4.31 3kprI1 SER 25 HB2 0.01 -0.01 0.10 -0.04 3.95 4.01 3kprI1 SER 25 HB3 0.02 -0.00 0.11 -0.04 3.93 4.01 3kprI1 THR 26 H 0.04 0.13 -0.18 -0.55 8.28 7.73 3kprI1 THR 26 HA 0.02 0.17 0.64 -0.75 4.39 4.47 3kprI1 THR 26 HB 0.01 0.00 0.11 -0.04 4.32 4.40 3kprI1 THR 26 HG23 0.01 -0.02 -0.05 -0.04 1.22 1.12 3kprI1 ILE 27 H 0.04 0.37 -0.15 -0.55 8.25 7.96 3kprI1 ILE 27 HA 0.00 0.02 0.67 -0.75 4.18 4.12 3kprI1 ILE 27 HB 0.05 0.02 -0.10 -0.04 1.89 1.82 3kprI1 ILE 27 HG12 -0.04 0.26 -0.14 -0.04 1.49 1.53 3kprI1 ILE 27 HG13 -0.06 -0.22 0.02 -0.04 1.21 0.91 3kprI1 ILE 27 HG23 0.07 0.08 -0.05 -0.04 0.93 0.99 3kprI1 ILE 27 HD13 -0.21 0.03 -0.11 -0.04 0.88 0.55 3kprI1 SER 28 H -0.01 0.02 0.18 -0.55 8.46 8.10 3kprI1 SER 28 HA -0.01 0.15 0.64 -0.75 4.49 4.52 3kprI1 SER 28 HB2 -0.02 -0.12 0.01 -0.04 3.95 3.78 3kprI1 SER 28 HB3 -0.01 -0.03 0.11 -0.04 3.93 3.96 3kprI1 GLY 29 H -0.01 0.15 0.17 -0.55 8.43 8.18 3kprI1 GLY 29 HA2 -0.03 0.18 0.42 -0.51 4.01 4.07 3kprI1 GLY 29 HA3 -0.02 0.01 0.33 -0.51 4.01 3.82 3kprI1 THR 30 H -0.03 -0.01 -0.30 -0.55 8.28 7.38 3kprI1 THR 30 HA -0.11 0.23 0.71 -0.75 4.39 4.47 3kprI1 THR 30 HB -0.02 0.01 0.10 -0.04 4.32 4.36 3kprI1 THR 30 HG23 -0.02 -0.01 -0.09 -0.04 1.22 1.06 3kprI1 ASP 30 H -0.06 0.32 -0.45 -0.55 8.40 7.66 3kprI1 ASP 30 HA 0.00 -0.04 0.62 -0.75 4.63 4.46 3kprI1 ASP 30 HB2 -0.04 0.23 0.12 -0.04 2.71 2.98 3kprI1 ASP 30 HB3 -0.05 0.14 -0.10 -0.04 2.70 2.65 3kprI1 TYR 31 H 0.20 -0.03 0.16 -0.55 8.29 8.07 3kprI1 TYR 31 HA 0.09 0.28 0.92 -0.75 4.56 5.09 3kprI1 TYR 31 HB2 0.17 -0.15 0.07 -0.04 3.06 3.10 3kprI1 TYR 31 HB3 0.41 0.07 -0.07 -0.04 2.98 3.35 3kprI1 TYR 31 HD2 0.16 0.01 -0.13 -0.04 7.15 7.15 3kprI1 TYR 31 HE2 0.11 -0.03 -0.10 -0.04 6.85 6.79 3kprI1 ILE 32 H 0.20 0.61 0.32 -0.55 8.25 8.83 3kprI1 ILE 32 HA 0.04 0.23 1.00 -0.75 4.18 4.69 3kprI1 ILE 32 HB 0.21 -0.11 -0.05 -0.04 1.89 1.90 3kprI1 ILE 32 HG12 0.03 0.09 -0.01 -0.04 1.49 1.56 3kprI1 ILE 32 HG13 0.08 -0.03 -0.14 -0.04 1.21 1.08 3kprI1 ILE 32 HG23 0.06 0.00 -0.12 -0.04 0.93 0.83 3kprI1 ILE 32 HD13 -0.51 0.02 -0.20 -0.04 0.88 0.15 3kprI1 HIS 33 H 0.10 0.75 0.36 -0.55 8.41 9.08 3kprI1 HIS 33 HA 0.25 0.20 1.08 -0.75 4.63 5.41 3kprI1 HIS 33 HB2 0.04 0.02 0.01 -0.04 3.26 3.30 3kprI1 HIS 33 HB3 0.27 -0.02 -0.06 -0.04 3.20 3.34 3kprI1 HIS 33 HD2 0.40 -0.01 -0.07 -0.04 6.97 7.24 3kprI1 HIS 33 HE1 -0.30 -0.01 -0.10 -0.04 7.75 7.30 3kprI1 TRP 34 H 0.25 0.59 0.35 -0.55 7.97 8.61 3kprI1 TRP 34 HA 0.20 0.42 1.06 -0.75 4.62 5.54 3kprI1 TRP 34 HB2 -0.05 -0.09 0.12 -0.04 3.23 3.17 3kprI1 TRP 34 HB3 0.09 0.04 -0.02 -0.04 3.23 3.30 3kprI1 TRP 34 HD1 0.03 -0.02 -0.42 -0.04 7.22 6.78 3kprI1 TRP 34 HE1 0.08 -0.02 -0.28 -0.04 10.20 9.93 3kprI1 TRP 34 HE3 0.20 0.04 -0.22 -0.04 7.59 7.57 3kprI1 TRP 34 HZ2 0.06 -0.03 -0.27 -0.04 7.44 7.16 3kprI1 TRP 34 HZ3 0.09 0.03 -0.23 -0.04 7.13 6.97 3kprI1 TRP 34 HH2 0.03 0.18 -0.37 -0.04 7.19 7.00 3kprI1 TYR 35 H 0.46 0.50 0.27 -0.55 8.29 8.97 3kprI1 TYR 35 HA 0.17 0.18 0.87 -0.75 4.56 5.03 3kprI1 TYR 35 HB2 0.25 -0.04 -0.01 -0.04 3.06 3.22 3kprI1 TYR 35 HB3 0.35 0.05 -0.07 -0.04 2.98 3.27 3kprI1 TYR 35 HD2 0.17 -0.04 -0.43 -0.04 7.15 6.82 3kprI1 TYR 35 HE2 0.26 0.01 -0.12 -0.04 6.85 6.96 3kprI1 ARG 36 H 0.17 0.67 0.33 -0.55 8.46 9.07 3kprI1 ARG 36 HA 0.04 0.31 1.01 -0.75 4.34 4.95 3kprI1 ARG 36 HB2 -0.84 0.04 -0.08 -0.04 1.90 0.98 3kprI1 ARG 36 HB3 -0.46 -0.05 -0.16 -0.04 1.80 1.09 3kprI1 ARG 36 HG2 -0.05 0.05 -0.06 -0.04 1.67 1.57 3kprI1 ARG 36 HG3 -0.11 -0.04 -0.28 -0.04 1.67 1.20 3kprI1 ARG 36 HD2 -0.32 0.08 -0.18 -0.04 3.22 2.76 3kprI1 ARG 36 HD3 -0.02 -0.05 -0.14 -0.04 3.22 2.97 3kprI1 GLN 37 H -0.09 0.55 0.21 -0.55 8.47 8.60 3kprI1 GLN 37 HA 0.04 0.13 0.81 -0.75 4.36 4.59 3kprI1 GLN 37 HB2 0.21 -0.07 -0.15 -0.04 2.15 2.10 3kprI1 GLN 37 HB3 0.14 -0.06 0.14 -0.04 2.02 2.20 3kprI1 GLN 37 HG2 0.02 0.06 -0.15 -0.04 2.40 2.30 3kprI1 GLN 37 HG3 0.02 0.08 -0.15 -0.04 2.39 2.29 3kprI1 GLN 37 HE21 -0.09 -0.10 0.01 -0.04 6.97 6.75 3kprI1 GLN 37 HE22 -0.04 0.37 0.14 -0.04 7.69 8.12 3kprI1 LEU 38 H -0.01 0.15 -0.00 -0.55 8.37 7.96 3kprI1 LEU 38 HA -0.02 0.20 0.68 -0.75 4.35 4.46 3kprI1 LEU 38 HB2 -0.00 -0.06 0.05 -0.04 1.64 1.59 3kprI1 LEU 38 HB3 -0.00 0.08 0.01 -0.04 1.64 1.69 3kprI1 LEU 38 HG -0.01 0.22 -0.01 -0.04 1.64 1.80 3kprI1 LEU 38 HD13 -0.02 -0.04 -0.10 -0.04 0.93 0.72 3kprI1 LEU 38 HD23 0.00 0.01 0.03 -0.04 0.89 0.89 3kprI1 PRO 39 HA 0.01 -0.02 0.35 -0.51 4.44 4.27 3kprI1 PRO 39 HB2 0.01 0.01 0.07 -0.04 2.28 2.32 3kprI1 PRO 39 HB3 0.01 -0.00 0.09 -0.04 2.02 2.07 3kprI1 PRO 39 HG2 0.01 0.02 0.09 -0.04 2.03 2.11 3kprI1 PRO 39 HG3 0.01 0.03 0.07 -0.04 2.03 2.09 3kprI1 PRO 39 HD2 0.00 0.07 0.20 -0.04 3.68 3.92 3kprI1 PRO 39 HD3 -0.00 0.34 0.31 -0.04 3.65 4.26 3kprI1 SER 40 H 0.01 0.10 0.18 -0.55 8.46 8.20 3kprI1 SER 40 HA 0.00 -0.01 0.32 -0.75 4.49 4.05 3kprI1 SER 40 HB2 0.01 -0.07 -0.08 -0.04 3.95 3.77 3kprI1 SER 40 HB3 0.01 0.15 -0.02 -0.04 3.93 4.02 3kprI1 GLN 41 H 0.00 0.42 -0.22 -0.55 8.47 8.13 3kprI1 GLN 41 HA 0.00 0.09 0.87 -0.75 4.36 4.58 3kprI1 GLN 41 HB2 0.01 0.05 -0.12 -0.04 2.15 2.05 3kprI1 GLN 41 HB3 0.01 0.03 0.04 -0.04 2.02 2.06 3kprI1 GLN 41 HG2 0.01 -0.04 -0.03 -0.04 2.40 2.30 3kprI1 GLN 41 HG3 0.01 0.17 -0.36 -0.04 2.39 2.16 3kprI1 GLN 41 HE21 0.01 -0.06 -0.03 -0.04 6.97 6.85 3kprI1 GLN 41 HE22 0.01 0.08 -0.07 -0.04 7.69 7.67 3kprI1 GLY 42 H 0.01 0.07 0.14 -0.55 8.43 8.10 3kprI1 GLY 42 HA2 -0.02 0.09 0.63 -0.51 4.01 4.20 3kprI1 GLY 42 HA3 0.01 -0.01 0.34 -0.51 4.01 3.84 3kprI1 PRO 43 HA 0.10 0.21 0.51 -0.51 4.44 4.75 3kprI1 PRO 43 HB2 0.25 -0.05 -0.08 -0.04 2.28 2.36 3kprI1 PRO 43 HB3 0.18 0.01 -0.05 -0.04 2.02 2.12 3kprI1 PRO 43 HG2 -0.40 -0.00 0.03 -0.04 2.03 1.62 3kprI1 PRO 43 HG3 -0.25 0.07 0.04 -0.04 2.03 1.85 3kprI1 PRO 43 HD2 -0.02 0.06 0.17 -0.04 3.68 3.84 3kprI1 PRO 43 HD3 -0.08 0.13 0.26 -0.04 3.65 3.91 3kprI1 GLU 44 H 0.20 0.67 0.40 -0.55 8.60 9.32 3kprI1 GLU 44 HA 0.19 0.07 0.80 -0.75 4.29 4.60 3kprI1 GLU 44 HB2 0.07 0.02 0.07 -0.04 2.09 2.21 3kprI1 GLU 44 HB3 0.08 0.08 -0.05 -0.04 1.99 2.06 3kprI1 GLU 44 HG2 0.05 0.08 0.05 -0.04 2.34 2.48 3kprI1 GLU 44 HG3 0.02 -0.03 -0.06 -0.04 2.34 2.24 3kprI1 TYR 45 H 0.08 0.12 0.14 -0.55 8.29 8.07 3kprI1 TYR 45 HA -1.17 0.05 0.60 -0.75 4.56 3.30 3kprI1 TYR 45 HB2 -0.49 -0.00 0.09 -0.04 3.06 2.61 3kprI1 TYR 45 HB3 -0.17 -0.00 0.10 -0.04 2.98 2.87 3kprI1 TYR 45 HD2 -0.23 0.00 -0.17 -0.04 7.15 6.72 3kprI1 TYR 45 HE2 -0.10 0.02 -0.21 -0.04 6.85 6.53 3kprI1 VAL 46 H -0.74 0.53 0.41 -0.55 8.24 7.88 3kprI1 VAL 46 HA -0.20 0.18 0.92 -0.75 4.13 4.28 3kprI1 VAL 46 HB -0.04 0.03 0.05 -0.04 2.12 2.12 3kprI1 VAL 46 HG13 -0.07 -0.02 -0.20 -0.04 0.97 0.64 3kprI1 VAL 46 HG23 0.05 0.00 -0.22 -0.04 0.95 0.74 3kprI1 ILE 47 H -0.65 0.37 0.34 -0.55 8.25 7.75 3kprI1 ILE 47 HA -0.24 0.10 0.60 -0.75 4.18 3.88 3kprI1 ILE 47 HB -0.16 0.07 -0.48 -0.04 1.89 1.28 3kprI1 ILE 47 HG12 -0.04 0.05 -0.07 -0.04 1.49 1.39 3kprI1 ILE 47 HG13 -0.03 0.02 0.07 -0.04 1.21 1.23 3kprI1 ILE 47 HG23 -0.06 -0.01 -0.30 -0.04 0.93 0.51 3kprI1 ILE 47 HD13 -0.08 -0.02 -0.29 -0.04 0.88 0.45 3kprI1 HIS 48 H 0.06 0.28 0.20 -0.55 8.41 8.41 3kprI1 HIS 48 HA -0.00 0.24 0.57 -0.75 4.63 4.68 3kprI1 HIS 48 HB2 -0.79 0.15 0.19 -0.04 3.26 2.77 3kprI1 HIS 48 HB3 -0.45 -0.06 -0.06 -0.04 3.20 2.58 3kprI1 HIS 48 HD2 -0.16 0.03 -0.15 -0.04 6.97 6.64 3kprI1 HIS 48 HE1 -0.02 -0.01 -0.04 -0.04 7.75 7.64 3kprI1 GLY 49 H 0.17 0.64 0.34 -0.55 8.43 9.04 3kprI1 GLY 49 HA2 -0.05 0.06 0.51 -0.51 4.01 4.02 3kprI1 GLY 49 HA3 0.02 0.07 0.31 -0.51 4.01 3.90 3kprI1 LEU 50 H 0.03 0.08 0.08 -0.55 8.37 8.01 3kprI1 LEU 50 HA -0.05 0.23 1.04 -0.75 4.35 4.82 3kprI1 LEU 50 HB2 -0.29 -0.05 -0.11 -0.04 1.64 1.14 3kprI1 LEU 50 HB3 -0.10 -0.16 0.16 -0.04 1.64 1.49 3kprI1 LEU 50 HG -0.27 0.29 0.01 -0.04 1.64 1.63 3kprI1 LEU 50 HD13 -0.89 -0.05 -0.20 -0.04 0.93 -0.24 3kprI1 LEU 50 HD23 -0.12 0.04 -0.07 -0.04 0.89 0.70 3kprI1 THR 51 H -0.02 -0.05 0.17 -0.55 8.28 7.84 3kprI1 THR 51 HA -0.00 0.30 0.94 -0.75 4.39 4.87 3kprI1 THR 51 HB -0.00 0.01 0.03 -0.04 4.32 4.32 3kprI1 THR 51 HG23 -0.02 0.03 -0.02 -0.04 1.22 1.16 3kprI1 SER 52 H 0.00 -0.02 0.18 -0.55 8.46 8.07 3kprI1 SER 52 HA 0.01 0.11 0.49 -0.75 4.49 4.34 3kprI1 SER 52 HB2 0.00 0.07 0.12 -0.04 3.95 4.10 3kprI1 SER 52 HB3 0.00 -0.00 0.14 -0.04 3.93 4.03 3kprI1 ASN 54 H 0.01 0.06 0.20 -0.55 8.53 8.26 3kprI1 ASN 54 HA 0.01 0.22 0.63 -0.75 4.76 4.87 3kprI1 ASN 54 HB2 0.01 -0.07 0.15 -0.04 2.88 2.92 3kprI1 ASN 54 HB3 0.00 0.06 0.01 -0.04 2.79 2.81 3kprI1 ASN 54 HD21 0.01 -0.00 0.06 -0.04 7.03 7.06 3kprI1 ASN 54 HD22 0.01 0.01 0.01 -0.04 7.74 7.73 3kprI1 VAL 55 H -0.01 0.40 0.33 -0.55 8.24 8.41 3kprI1 VAL 55 HA -0.01 0.14 0.86 -0.75 4.13 4.36 3kprI1 VAL 55 HB -0.04 -0.11 0.11 -0.04 2.12 2.04 3kprI1 VAL 55 HG13 -0.04 0.02 -0.01 -0.04 0.97 0.90 3kprI1 VAL 55 HG23 -0.04 0.09 0.03 -0.04 0.95 0.98 3kprI1 ASN 56 H -0.00 0.22 0.19 -0.55 8.53 8.40 3kprI1 ASN 56 HA 0.02 0.17 1.18 -0.75 4.76 5.38 3kprI1 ASN 56 HB2 0.00 -0.02 0.04 -0.04 2.88 2.86 3kprI1 ASN 56 HB3 0.03 0.08 -0.01 -0.04 2.79 2.86 3kprI1 ASN 56 HD21 0.01 -0.03 -0.20 -0.04 7.03 6.78 3kprI1 ASN 56 HD22 0.05 0.04 -0.10 -0.04 7.74 7.68 3kprI1 ASN 57 H 0.06 0.69 0.34 -0.55 8.53 9.07 3kprI1 ASN 57 HA 0.01 0.18 0.76 -0.75 4.76 4.95 3kprI1 ASN 57 HB2 0.02 -0.26 0.15 -0.04 2.88 2.75 3kprI1 ASN 57 HB3 0.02 -0.07 0.24 -0.04 2.79 2.94 3kprI1 ASN 57 HD21 -0.01 0.03 -0.03 -0.04 7.03 6.98 3kprI1 ASN 57 HD22 -0.02 -0.08 0.02 -0.04 7.74 7.62 3kprI1 ARG 58 H 0.01 0.14 0.16 -0.55 8.46 8.22 3kprI1 ARG 58 HA -0.05 0.16 0.51 -0.75 4.34 4.21 3kprI1 ARG 58 HB2 -0.03 0.04 0.10 -0.04 1.90 1.97 3kprI1 ARG 58 HB3 -0.01 -0.02 0.14 -0.04 1.80 1.87 3kprI1 ARG 58 HG2 0.02 0.06 -0.46 -0.04 1.67 1.24 3kprI1 ARG 58 HG3 -0.00 0.02 -0.04 -0.04 1.67 1.61 3kprI1 ARG 58 HD2 0.01 -0.08 0.07 -0.04 3.22 3.18 3kprI1 ARG 58 HD3 0.01 0.02 -0.03 -0.04 3.22 3.17 3kprI1 MET 61 H 0.05 -0.02 -0.10 -0.55 8.47 7.86 3kprI1 MET 61 HA 0.07 0.19 0.85 -0.75 4.52 4.87 3kprI1 MET 61 HB2 0.01 0.03 0.04 -0.04 2.15 2.19 3kprI1 MET 61 HB3 0.02 -0.02 0.04 -0.04 2.03 2.03 3kprI1 MET 61 HG2 0.00 -0.02 0.05 -0.04 2.63 2.61 3kprI1 MET 61 HG3 -0.03 0.07 -0.14 -0.04 2.56 2.42 3kprI1 MET 61 HE3 -0.00 -0.01 -0.13 -0.04 2.10 1.92 3kprI1 ALA 62 H 0.02 0.03 -0.01 -0.55 8.40 7.90 3kprI1 ALA 62 HA -0.38 0.36 1.03 -0.75 4.34 4.59 3kprI1 ALA 62 HB3 -0.17 0.01 -0.17 -0.04 1.41 1.03 3kprI1 SER 63 H -0.40 0.59 0.32 -0.55 8.46 8.42 3kprI1 SER 63 HA -0.07 0.22 0.99 -0.75 4.49 4.88 3kprI1 SER 63 HB2 -0.18 -0.01 0.08 -0.04 3.95 3.81 3kprI1 SER 63 HB3 -0.04 0.02 -0.01 -0.04 3.93 3.85 3kprI1 LEU 64 H -0.07 0.73 0.30 -0.55 8.37 8.78 3kprI1 LEU 64 HA -0.17 0.25 1.01 -0.75 4.35 4.69 3kprI1 LEU 64 HB2 -0.07 -0.02 -0.12 -0.04 1.64 1.39 3kprI1 LEU 64 HB3 -0.01 -0.08 0.12 -0.04 1.64 1.63 3kprI1 LEU 64 HG 0.09 -0.00 -0.35 -0.04 1.64 1.34 3kprI1 LEU 64 HD13 0.22 0.03 -0.23 -0.04 0.93 0.91 3kprI1 LEU 64 HD23 0.19 -0.00 -0.29 -0.04 0.89 0.74 3kprI1 ALA 65 H -0.07 0.64 0.21 -0.55 8.40 8.64 3kprI1 ALA 65 HA 0.01 0.10 0.89 -0.75 4.34 4.59 3kprI1 ALA 65 HB3 -0.01 0.01 0.00 -0.04 1.41 1.37 3kprI1 ILE 66 H 0.04 0.22 0.13 -0.55 8.25 8.10 3kprI1 ILE 66 HA 0.12 0.13 1.01 -0.75 4.18 4.68 3kprI1 ILE 66 HB 0.06 0.14 0.04 -0.04 1.89 2.09 3kprI1 ILE 66 HG12 0.14 -0.02 -0.27 -0.04 1.49 1.30 3kprI1 ILE 66 HG13 0.08 -0.19 -0.52 -0.04 1.21 0.54 3kprI1 ILE 66 HG23 0.12 0.07 -0.01 -0.04 0.93 1.06 3kprI1 ILE 66 HD13 0.05 0.09 -0.42 -0.04 0.88 0.57 3kprI1 ALA 67 H 0.08 0.57 0.27 -0.55 8.40 8.78 3kprI1 ALA 67 HA 0.04 0.06 0.45 -0.75 4.34 4.14 3kprI1 ALA 67 HB3 0.04 -0.05 0.11 -0.04 1.41 1.47 3kprI1 GLU 68 H 0.03 0.11 0.18 -0.55 8.60 8.37 3kprI1 GLU 68 HA 0.02 0.17 0.46 -0.75 4.29 4.19 3kprI1 GLU 68 HB2 0.02 0.03 0.15 -0.04 2.09 2.25 3kprI1 GLU 68 HB3 0.02 -0.08 0.18 -0.04 1.99 2.07 3kprI1 GLU 68 HG2 0.01 -0.01 0.00 -0.04 2.34 2.30 3kprI1 GLU 68 HG3 0.01 0.03 -0.24 -0.04 2.34 2.10 3kprI1 ASP 69 H 0.03 0.02 -0.03 -0.55 8.40 7.86 3kprI1 ASP 69 HA 0.02 0.19 0.57 -0.75 4.63 4.66 3kprI1 ASP 69 HB2 0.02 0.09 0.14 -0.04 2.71 2.93 3kprI1 ASP 69 HB3 0.02 0.01 0.09 -0.04 2.70 2.78 3kprI1 ARG 70 H 0.05 0.13 -0.85 -0.55 8.46 7.24 3kprI1 ARG 70 HA 0.11 0.07 0.23 -0.75 4.34 4.00 3kprI1 ARG 70 HB2 0.05 0.12 0.01 -0.04 1.90 2.04 3kprI1 ARG 70 HB3 0.06 0.02 0.14 -0.04 1.80 1.97 3kprI1 ARG 70 HG2 0.04 0.14 -0.03 -0.04 1.67 1.78 3kprI1 ARG 70 HG3 0.03 0.00 -0.32 -0.04 1.67 1.34 3kprI1 ARG 70 HD2 0.01 0.16 0.11 -0.04 3.22 3.45 3kprI1 ARG 70 HD3 0.00 -0.11 0.01 -0.04 3.22 3.08 3kprI1 LYS 71 H 0.06 -0.11 -0.52 -0.55 8.42 7.30 3kprI1 LYS 71 HA 0.16 0.42 0.53 -0.75 4.32 4.68 3kprI1 LYS 71 HB2 0.03 -0.14 -0.02 -0.04 1.87 1.70 3kprI1 LYS 71 HB3 0.02 -0.08 0.06 -0.04 1.79 1.74 3kprI1 LYS 71 HG2 0.05 0.22 0.13 -0.04 1.46 1.83 3kprI1 LYS 71 HG3 0.04 0.16 -0.05 -0.04 1.46 1.57 3kprI1 LYS 71 HD2 0.02 -0.11 0.03 -0.04 1.69 1.59 3kprI1 LYS 71 HD3 0.02 -0.06 0.08 -0.04 1.68 1.67 3kprI1 LYS 71 HE2 0.02 0.15 0.11 -0.04 2.99 3.24 3kprI1 LYS 71 HE3 0.02 0.04 0.07 -0.04 2.99 3.07 3kprI1 SER 72 H 0.05 0.09 -0.22 -0.55 8.46 7.82 3kprI1 SER 72 HA -0.55 0.08 0.61 -0.75 4.49 3.88 3kprI1 SER 72 HB2 -0.07 0.20 0.19 -0.04 3.95 4.22 3kprI1 SER 72 HB3 -0.08 0.02 -0.06 -0.04 3.93 3.76 3kprI1 SER 73 H -0.07 0.56 0.29 -0.55 8.46 8.70 3kprI1 SER 73 HA 0.14 0.12 0.76 -0.75 4.49 4.75 3kprI1 SER 73 HB2 0.30 0.08 0.02 -0.04 3.95 4.31 3kprI1 SER 73 HB3 0.40 0.03 -0.15 -0.04 3.93 4.17 3kprI1 THR 74 H 0.10 0.66 0.27 -0.55 8.28 8.75 3kprI1 THR 74 HA 0.09 0.25 0.69 -0.75 4.39 4.67 3kprI1 THR 74 HB -0.04 -0.07 -0.03 -0.04 4.32 4.14 3kprI1 THR 74 HG23 -0.04 0.01 -0.44 -0.04 1.22 0.71 3kprI1 LEU 75 H -0.64 0.57 0.17 -0.55 8.37 7.93 3kprI1 LEU 75 HA -0.66 0.20 0.93 -0.75 4.35 4.06 3kprI1 LEU 75 HB2 -2.91 -0.02 0.01 -0.04 1.64 -1.31 3kprI1 LEU 75 HB3 -1.62 0.03 0.14 -0.04 1.64 0.16 3kprI1 LEU 75 HG -0.63 -0.02 -0.33 -0.04 1.64 0.61 3kprI1 LEU 75 HD13 -0.56 0.03 -0.16 -0.04 0.93 0.20 3kprI1 LEU 75 HD23 -0.38 -0.00 -0.13 -0.04 0.89 0.33 3kprI1 ILE 76 H -0.43 0.68 0.27 -0.55 8.25 8.21 3kprI1 ILE 76 HA -0.48 0.46 1.14 -0.75 4.18 4.55 3kprI1 ILE 76 HB -0.42 -0.08 0.12 -0.04 1.89 1.47 3kprI1 ILE 76 HG12 -0.78 0.01 -0.18 -0.04 1.49 0.50 3kprI1 ILE 76 HG13 -0.35 -0.03 -0.43 -0.04 1.21 0.37 3kprI1 ILE 76 HG23 -0.56 0.00 -0.28 -0.04 0.93 0.06 3kprI1 ILE 76 HD13 -0.19 -0.01 -0.11 -0.04 0.88 0.52 3kprI1 LEU 77 H -0.37 0.40 0.20 -0.55 8.37 8.05 3kprI1 LEU 77 HA -0.31 0.18 0.82 -0.75 4.35 4.29 3kprI1 LEU 77 HB2 -0.20 -0.06 0.11 -0.04 1.64 1.46 3kprI1 LEU 77 HB3 -0.14 -0.01 -0.04 -0.04 1.64 1.41 3kprI1 LEU 77 HG -0.40 0.03 -0.05 -0.04 1.64 1.18 3kprI1 LEU 77 HD13 -0.27 0.00 -0.09 -0.04 0.93 0.54 3kprI1 LEU 77 HD23 -0.16 -0.01 -0.14 -0.04 0.89 0.54 3kprI1 HIS 78 H -0.22 0.72 0.24 -0.55 8.41 8.61 3kprI1 HIS 78 HA -0.08 0.03 0.34 -0.75 4.63 4.16 3kprI1 HIS 78 HB2 -0.05 0.11 0.09 -0.04 3.26 3.36 3kprI1 HIS 78 HB3 -0.04 -0.04 -0.03 -0.04 3.20 3.05 3kprI1 HIS 78 HD2 -0.06 -0.12 -0.89 -0.04 6.97 5.85 3kprI1 HIS 78 HE1 -0.08 -0.06 -0.11 -0.04 7.75 7.46 3kprI1 ARG 79 H 0.02 0.13 -0.15 -0.55 8.46 7.90 3kprI1 ARG 79 HA 0.01 0.23 0.47 -0.75 4.34 4.30 3kprI1 ARG 79 HB2 0.03 0.04 -0.26 -0.04 1.90 1.67 3kprI1 ARG 79 HB3 0.02 -0.06 0.09 -0.04 1.80 1.81 3kprI1 ARG 79 HG2 0.00 -0.08 -0.15 -0.04 1.67 1.41 3kprI1 ARG 79 HG3 0.01 0.18 -0.03 -0.04 1.67 1.78 3kprI1 ARG 79 HD2 0.00 0.04 -0.02 -0.04 3.22 3.19 3kprI1 ARG 79 HD3 0.00 -0.03 -0.03 -0.04 3.22 3.13 3kprI1 ALA 80 H -0.02 0.66 -0.10 -0.55 8.40 8.39 3kprI1 ALA 80 HA -0.02 -0.00 0.37 -0.75 4.34 3.94 3kprI1 ALA 80 HB3 -0.03 0.05 -0.05 -0.04 1.41 1.33 3kprI1 THR 81 H 0.00 0.15 0.16 -0.55 8.28 8.04 3kprI1 THR 81 HA -0.01 0.17 0.83 -0.75 4.39 4.62 3kprI1 THR 81 HB -0.00 -0.11 0.16 -0.04 4.32 4.32 3kprI1 THR 81 HG23 -0.00 0.06 -0.09 -0.04 1.22 1.15 3kprI1 LEU 82 H -0.01 0.18 0.10 -0.55 8.37 8.09 3kprI1 LEU 82 HA -0.02 0.15 0.39 -0.75 4.35 4.12 3kprI1 LEU 82 HB2 -0.01 -0.01 0.03 -0.04 1.64 1.61 3kprI1 LEU 82 HB3 -0.02 0.09 0.05 -0.04 1.64 1.72 3kprI1 LEU 82 HG -0.02 -0.07 0.05 -0.04 1.64 1.55 3kprI1 LEU 82 HD13 -0.03 0.01 -0.07 -0.04 0.93 0.80 3kprI1 LEU 82 HD23 -0.04 0.01 -0.14 -0.04 0.89 0.68 3kprI1 ARG 83 H 0.00 0.02 -0.26 -0.55 8.46 7.67 3kprI1 ARG 83 HA 0.01 0.19 0.49 -0.75 4.34 4.27 3kprI1 ARG 83 HB2 0.01 -0.07 0.01 -0.04 1.90 1.81 3kprI1 ARG 83 HB3 0.01 0.07 0.06 -0.04 1.80 1.90 3kprI1 ARG 83 HG2 0.01 0.07 0.02 -0.04 1.67 1.72 3kprI1 ARG 83 HG3 0.00 -0.07 -0.01 -0.04 1.67 1.55 3kprI1 ARG 83 HD2 0.01 0.01 0.00 -0.04 3.22 3.20 3kprI1 ARG 83 HD3 0.01 -0.02 -0.00 -0.04 3.22 3.16 3kprI1 ASP 84 H 0.02 0.40 -0.57 -0.55 8.40 7.70 3kprI1 ASP 84 HA 0.08 0.17 0.68 -0.75 4.63 4.80 3kprI1 ASP 84 HB2 0.03 0.12 0.04 -0.04 2.71 2.86 3kprI1 ASP 84 HB3 0.10 0.01 0.00 -0.04 2.70 2.77 3kprI1 ALA 85 H 0.02 0.26 -0.22 -0.55 8.40 7.92 3kprI1 ALA 85 HA 0.06 0.10 0.47 -0.75 4.34 4.22 3kprI1 ALA 85 HB3 -0.01 -0.03 0.22 -0.04 1.41 1.56 3kprI1 ALA 86 H 0.13 0.39 0.42 -0.55 8.40 8.79 3kprI1 ALA 86 HA -0.02 0.08 0.60 -0.75 4.34 4.24 3kprI1 ALA 86 HB3 -0.22 0.01 -0.37 -0.04 1.41 0.79 3kprI1 VAL 87 H -0.08 0.56 0.28 -0.55 8.24 8.45 3kprI1 VAL 87 HA -0.03 0.26 1.01 -0.75 4.13 4.62 3kprI1 VAL 87 HB -0.13 -0.05 0.16 -0.04 2.12 2.06 3kprI1 VAL 87 HG13 -0.56 0.00 -0.27 -0.04 0.97 0.09 3kprI1 VAL 87 HG23 -0.03 -0.00 -0.00 -0.04 0.95 0.87 3kprI1 TYR 88 H 0.16 0.80 0.33 -0.55 8.29 9.03 3kprI1 TYR 88 HA 0.15 0.17 1.03 -0.75 4.56 5.16 3kprI1 TYR 88 HB2 0.16 0.02 0.15 -0.04 3.06 3.35 3kprI1 TYR 88 HB3 0.43 -0.01 -0.06 -0.04 2.98 3.30 3kprI1 TYR 88 HD2 0.08 0.06 -0.12 -0.04 7.15 7.13 3kprI1 TYR 88 HE2 -0.02 0.06 -0.07 -0.04 6.85 6.78 3kprI1 TYR 89 H 0.41 0.88 0.38 -0.55 8.29 9.40 3kprI1 TYR 89 HA 0.09 0.03 0.81 -0.75 4.56 4.74 3kprI1 TYR 89 HB2 0.29 -0.03 0.06 -0.04 3.06 3.34 3kprI1 TYR 89 HB3 0.14 -0.08 -0.08 -0.04 2.98 2.92 3kprI1 TYR 89 HD2 0.20 -0.07 -0.30 -0.04 7.15 6.94 3kprI1 TYR 89 HE2 0.00 0.10 -0.26 -0.04 6.85 6.66 3kprI1 CYS 90 H -0.14 0.14 0.17 -0.55 8.50 8.11 3kprI1 CYS 90 HA -1.17 0.29 0.96 -0.75 4.58 3.90 3kprI1 CYS 90 HB2 -1.73 0.05 -0.05 -0.04 2.97 1.20 3kprI1 CYS 90 HB3 -0.41 -0.06 0.11 -0.04 2.97 2.57 3kprI1 ILE 91 H -0.32 0.79 0.31 -0.55 8.25 8.49 3kprI1 ILE 91 HA -0.15 0.23 0.92 -0.75 4.18 4.43 3kprI1 ILE 91 HB -0.12 -0.05 -0.10 -0.04 1.89 1.58 3kprI1 ILE 91 HG12 -0.30 0.25 -0.34 -0.04 1.49 1.06 3kprI1 ILE 91 HG13 -0.13 -0.14 -0.71 -0.04 1.21 0.19 3kprI1 ILE 91 HG23 -0.29 0.02 -0.24 -0.04 0.93 0.38 3kprI1 ILE 91 HD13 -0.63 -0.03 -0.26 -0.04 0.88 -0.08 3kprI1 LEU 92 H -0.11 0.27 0.08 -0.55 8.37 8.06 3kprI1 LEU 92 HA -0.05 0.40 0.92 -0.75 4.35 4.87 3kprI1 LEU 92 HB2 -0.06 0.10 0.15 -0.04 1.64 1.79 3kprI1 LEU 92 HB3 -0.06 -0.24 0.19 -0.04 1.64 1.49 3kprI1 LEU 92 HG -0.08 0.06 0.03 -0.04 1.64 1.60 3kprI1 LEU 92 HD13 -0.19 0.05 -0.17 -0.04 0.93 0.57 3kprI1 LEU 92 HD23 -0.04 0.02 -0.05 -0.04 0.89 0.78 3kprI1 PRO 93 HA -0.24 0.10 0.12 -0.51 4.44 3.91 3kprI1 PRO 93 HB2 -0.32 0.02 -0.16 -0.04 2.28 1.78 3kprI1 PRO 93 HB3 -0.39 0.11 -0.10 -0.04 2.02 1.61 3kprI1 PRO 93 HG2 -1.31 0.05 -0.09 -0.04 2.03 0.64 3kprI1 PRO 93 HG3 -0.55 0.01 -0.13 -0.04 2.03 1.32 3kprI1 PRO 93 HD2 -0.05 0.04 0.10 -0.04 3.68 3.72 3kprI1 PRO 93 HD3 -0.06 0.37 -0.04 -0.04 3.65 3.88 3kprI1 LEU 94 H -0.05 0.07 -0.13 -0.55 8.37 7.70 3kprI1 LEU 94 HA -0.07 0.32 0.65 -0.75 4.35 4.50 3kprI1 LEU 94 HB2 0.02 -0.10 0.01 -0.04 1.64 1.54 3kprI1 LEU 94 HB3 0.01 -0.01 0.00 -0.04 1.64 1.61 3kprI1 LEU 94 HG 0.10 -0.08 -0.02 -0.04 1.64 1.60 3kprI1 LEU 94 HD13 0.15 0.04 -0.01 -0.04 0.93 1.07 3kprI1 LEU 94 HD23 0.01 0.02 -0.13 -0.04 0.89 0.75 3kprI1 ALA 95 H -0.05 0.06 -0.25 -0.55 8.40 7.62 3kprI1 ALA 95 HA -0.04 0.08 0.38 -0.75 4.34 4.00 3kprI1 ALA 95 HB3 -0.07 0.08 0.02 -0.04 1.41 1.41 3kprI1 GLY 96 H -0.02 0.06 -0.01 -0.55 8.43 7.91 3kprI1 GLY 96 HA2 -0.01 -0.03 0.36 -0.51 4.01 3.83 3kprI1 GLY 96 HA3 -0.01 0.18 0.46 -0.51 4.01 4.13 3kprI1 GLY 97 H -0.01 0.30 -0.71 -0.55 8.43 7.46 3kprI1 GLY 97 HA2 0.01 0.00 0.19 -0.51 4.01 3.70 3kprI1 GLY 97 HA3 0.01 0.16 0.86 -0.51 4.01 4.52 3kprI1 THR 98 H -0.01 0.21 0.26 -0.55 8.28 8.19 3kprI1 THR 98 HA 0.02 0.15 0.79 -0.75 4.39 4.60 3kprI1 THR 98 HB 0.00 -0.05 0.09 -0.04 4.32 4.32 3kprI1 THR 98 HG23 0.00 -0.01 -0.14 -0.04 1.22 1.03 3kprI1 SER 99 H -0.03 0.34 0.33 -0.55 8.46 8.55 3kprI1 SER 99 HA -0.09 0.12 0.90 -0.75 4.49 4.67 3kprI1 SER 99 HB2 -0.14 -0.02 0.02 -0.04 3.95 3.76 3kprI1 SER 99 HB3 -0.13 0.05 -0.03 -0.04 3.93 3.79 3kprI1 TYR 100 H -0.70 0.06 0.21 -0.55 8.29 7.31 3kprI1 TYR 100 HA -0.03 0.22 0.57 -0.75 4.56 4.57 3kprI1 TYR 100 HB2 -0.03 0.01 0.10 -0.04 3.06 3.10 3kprI1 TYR 100 HB3 -0.02 0.07 -0.05 -0.04 2.98 2.93 3kprI1 TYR 100 HD2 -0.03 0.07 -0.09 -0.04 7.15 7.05 3kprI1 TYR 100 HE2 -0.03 0.03 0.00 -0.04 6.85 6.82 3kprI1 GLY 102 H -0.35 0.23 -0.04 -0.55 8.43 7.73 3kprI1 GLY 102 HA2 -0.18 0.01 0.22 -0.51 4.01 3.55 3kprI1 GLY 102 HA3 -0.06 0.15 0.58 -0.51 4.01 4.17 3kprI1 LYS 103 H -0.65 0.05 -0.02 -0.55 8.42 7.24 3kprI1 LYS 103 HA -0.22 0.02 0.51 -0.75 4.32 3.87 3kprI1 LYS 103 HB2 -0.83 0.02 0.13 -0.04 1.87 1.14 3kprI1 LYS 103 HB3 -0.78 -0.13 0.16 -0.04 1.79 1.00 3kprI1 LYS 103 HG2 -0.24 0.05 -0.26 -0.04 1.46 0.96 3kprI1 LYS 103 HG3 -0.17 0.03 -0.04 -0.04 1.46 1.24 3kprI1 LYS 103 HD2 -0.07 0.03 -0.02 -0.04 1.69 1.59 3kprI1 LYS 103 HD3 -0.15 -0.02 0.02 -0.04 1.68 1.49 3kprI1 LYS 103 HE2 -0.34 -0.10 0.04 -0.04 2.99 2.55 3kprI1 LYS 103 HE3 -0.16 0.04 -0.05 -0.04 2.99 2.78 3kprI1 LEU 104 H -0.22 0.09 0.17 -0.55 8.37 7.85 3kprI1 LEU 104 HA -0.38 0.11 0.43 -0.75 4.35 3.76 3kprI1 LEU 104 HB2 -0.46 -0.02 0.09 -0.04 1.64 1.21 3kprI1 LEU 104 HB3 -1.06 -0.03 -0.16 -0.04 1.64 0.35 3kprI1 LEU 104 HG -0.37 0.15 0.01 -0.04 1.64 1.40 3kprI1 LEU 104 HD13 -0.90 -0.01 -0.08 -0.04 0.93 -0.11 3kprI1 LEU 104 HD23 -0.48 -0.01 -0.14 -0.04 0.89 0.22 3kprI1 THR 105 H -0.31 0.17 -0.01 -0.55 8.28 7.58 3kprI1 THR 105 HA -0.12 0.19 0.87 -0.75 4.39 4.58 3kprI1 THR 105 HB -0.14 -0.04 0.14 -0.04 4.32 4.24 3kprI1 THR 105 HG23 -0.05 0.01 -0.08 -0.04 1.22 1.06 3kprI1 PHE 106 H -0.02 0.20 -0.13 -0.55 8.34 7.84 3kprI1 PHE 106 HA -0.15 -0.03 0.43 -0.75 4.62 4.11 3kprI1 PHE 106 HB2 -0.28 0.03 0.05 -0.04 3.15 2.91 3kprI1 PHE 106 HB3 -0.70 0.08 -0.09 -0.04 3.06 2.32 3kprI1 PHE 106 HD2 -0.68 0.03 -0.08 -0.04 7.28 6.51 3kprI1 PHE 106 HE2 -0.23 -0.02 -0.09 -0.04 7.38 7.00 3kprI1 PHE 106 HZ -0.33 -0.00 -0.09 -0.04 7.32 6.86 3kprI1 GLY 107 H 0.22 0.02 0.05 -0.55 8.43 8.18 3kprI1 GLY 107 HA2 0.08 0.16 0.60 -0.51 4.01 4.34 3kprI1 GLY 107 HA3 0.11 -0.04 0.45 -0.51 4.01 4.03 3kprI1 GLN 108 H 0.09 0.12 0.20 -0.55 8.47 8.33 3kprI1 GLN 108 HA 0.14 0.14 0.75 -0.75 4.36 4.64 3kprI1 GLN 108 HB2 0.06 -0.04 0.15 -0.04 2.15 2.27 3kprI1 GLN 108 HB3 0.05 0.03 0.16 -0.04 2.02 2.23 3kprI1 GLN 108 HG2 0.04 -0.05 0.05 -0.04 2.40 2.40 3kprI1 GLN 108 HG3 0.04 0.13 -0.04 -0.04 2.39 2.48 3kprI1 GLN 108 HE21 0.04 -0.04 0.04 -0.04 6.97 6.97 3kprI1 GLN 108 HE22 0.03 0.03 0.03 -0.04 7.69 7.75 3kprI1 GLY 109 H 0.08 -0.11 0.06 -0.55 8.43 7.92 3kprI1 GLY 109 HA2 -0.02 -0.04 0.37 -0.51 4.01 3.82 3kprI1 GLY 109 HA3 -0.37 0.08 0.30 -0.51 4.01 3.51 3kprI1 THR 110 H 0.02 0.53 0.27 -0.55 8.28 8.56 3kprI1 THR 110 HA 0.03 0.45 0.85 -0.75 4.39 4.97 3kprI1 THR 110 HB 0.15 -0.12 0.10 -0.04 4.32 4.41 3kprI1 THR 110 HG23 0.06 -0.02 -0.43 -0.04 1.22 0.79 3kprI1 ILE 111 H 0.02 0.72 0.35 -0.55 8.25 8.79 3kprI1 ILE 111 HA 0.03 0.07 0.80 -0.75 4.18 4.32 3kprI1 ILE 111 HB 0.03 -0.05 0.26 -0.04 1.89 2.08 3kprI1 ILE 111 HG12 0.00 -0.03 0.01 -0.04 1.49 1.43 3kprI1 ILE 111 HG13 -0.01 0.07 -0.00 -0.04 1.21 1.23 3kprI1 ILE 111 HG23 0.02 -0.02 -0.17 -0.04 0.93 0.72 3kprI1 ILE 111 HD13 0.02 -0.01 0.01 -0.04 0.88 0.86 3kprI1 LEU 112 H 0.12 0.81 0.42 -0.55 8.37 9.17 3kprI1 LEU 112 HA 0.04 0.27 1.03 -0.75 4.35 4.93 3kprI1 LEU 112 HB2 0.06 -0.03 -0.02 -0.04 1.64 1.60 3kprI1 LEU 112 HB3 0.26 0.06 0.23 -0.04 1.64 2.14 3kprI1 LEU 112 HG 0.01 -0.06 -0.43 -0.04 1.64 1.12 3kprI1 LEU 112 HD13 -0.04 0.04 -0.21 -0.04 0.93 0.68 3kprI1 LEU 112 HD23 -0.16 0.01 -0.16 -0.04 0.89 0.55 3kprI1 THR 113 H -0.01 0.60 0.34 -0.55 8.28 8.66 3kprI1 THR 113 HA -0.07 0.12 0.93 -0.75 4.39 4.62 3kprI1 THR 113 HB -0.11 -0.04 0.12 -0.04 4.32 4.25 3kprI1 THR 113 HG23 -0.21 0.01 -0.07 -0.04 1.22 0.91 3kprI1 VAL 114 H -0.13 0.19 0.12 -0.55 8.24 7.88 3kprI1 VAL 114 HA -0.09 0.31 0.84 -0.75 4.13 4.43 3kprI1 VAL 114 HB -0.05 -0.04 0.04 -0.04 2.12 2.03 3kprI1 VAL 114 HG13 -0.02 0.00 -0.63 -0.04 0.97 0.28 3kprI1 VAL 114 HG23 -0.01 0.02 -0.36 -0.04 0.95 0.56 3kprI1 HIS 115 H 0.01 0.81 0.39 -0.55 8.41 9.08 3kprI1 HIS 115 HA -0.02 0.16 0.71 -0.75 4.63 4.72 3kprI1 HIS 115 HB2 -0.01 -0.04 0.06 -0.04 3.26 3.23 3kprI1 HIS 115 HB3 -0.02 0.01 0.05 -0.04 3.20 3.19 3kprI1 HIS 115 HD2 0.00 0.04 -0.05 -0.04 6.97 6.93 3kprI1 HIS 115 HE1 0.04 -0.00 -0.05 -0.04 7.75 7.69 3kprI1 PRO 116 HA -0.03 0.04 0.63 -0.51 4.44 4.56 3kprI1 PRO 116 HB2 -0.12 0.07 -0.19 -0.04 2.28 2.00 3kprI1 PRO 116 HB3 -0.08 0.03 0.02 -0.04 2.02 1.95 3kprI1 PRO 116 HG2 -0.10 -0.01 -0.03 -0.04 2.03 1.85 3kprI1 PRO 116 HG3 -0.11 0.03 -0.08 -0.04 2.03 1.83 3kprI1 PRO 116 HD2 0.06 0.09 0.20 -0.04 3.68 3.98 3kprI1 PRO 116 HD3 -0.02 0.22 0.17 -0.04 3.65 3.97 3kprI1 ASN 117 H -0.04 0.16 0.12 -0.55 8.53 8.22 3kprI1 ASN 117 HA -0.03 0.09 0.71 -0.75 4.76 4.77 3kprI1 ASN 117 HB2 -0.04 -0.01 0.19 -0.04 2.88 2.99 3kprI1 ASN 117 HB3 -0.03 0.03 0.02 -0.04 2.79 2.76 3kprI1 ASN 117 HD21 -0.01 0.34 0.02 -0.04 7.03 7.35 3kprI1 ASN 117 HD22 -0.02 -0.08 0.00 -0.04 7.74 7.60 3kprI1 ILE 118 H -0.07 0.20 0.07 -0.55 8.25 7.90 3kprI1 ILE 118 HA -0.14 0.11 0.61 -0.75 4.18 4.01 3kprI1 ILE 118 HB -0.08 -0.13 0.18 -0.04 1.89 1.82 3kprI1 ILE 118 HG12 -0.12 0.09 -0.04 -0.04 1.49 1.37 3kprI1 ILE 118 HG13 -0.20 0.15 0.04 -0.04 1.21 1.16 3kprI1 ILE 118 HG23 -0.11 0.03 -0.29 -0.04 0.93 0.52 3kprI1 ILE 118 HD13 -0.23 0.00 -0.21 -0.04 0.88 0.39 3kprI1 GLN 119 H -0.07 0.24 0.14 -0.55 8.47 8.23 3kprI1 GLN 119 HA -0.02 0.06 0.28 -0.75 4.36 3.92 3kprI1 GLN 119 HB2 -0.03 0.06 0.12 -0.04 2.15 2.25 3kprI1 GLN 119 HB3 -0.01 0.01 0.05 -0.04 2.02 2.03 3kprI1 GLN 119 HG2 -0.01 0.01 0.00 -0.04 2.40 2.36 3kprI1 GLN 119 HG3 -0.01 -0.02 0.03 -0.04 2.39 2.35 3kprI1 GLN 119 HE21 -0.01 0.00 0.02 -0.04 6.97 6.95 3kprI1 GLN 119 HE22 -0.02 0.01 0.03 -0.04 7.69 7.67 3kprI1 ASN 120 H -0.02 0.05 -0.14 -0.55 8.53 7.87 3kprI1 ASN 120 HA 0.00 0.25 0.87 -0.75 4.76 5.14 3kprI1 ASN 120 HB2 0.05 -0.05 0.14 -0.04 2.88 2.97 3kprI1 ASN 120 HB3 0.03 0.05 0.05 -0.04 2.79 2.88 3kprI1 ASN 120 HD21 0.02 0.01 -0.06 -0.04 7.03 6.95 3kprI1 ASN 120 HD22 0.04 -0.02 -0.02 -0.04 7.74 7.70 3kprI1 PRO 121 HA -0.02 0.10 0.42 -0.51 4.44 4.43 3kprI1 PRO 121 HB2 0.02 -0.00 0.05 -0.04 2.28 2.32 3kprI1 PRO 121 HB3 -0.00 -0.10 0.08 -0.04 2.02 1.95 3kprI1 PRO 121 HG2 0.01 0.03 0.11 -0.04 2.03 2.14 3kprI1 PRO 121 HG3 0.01 -0.01 0.07 -0.04 2.03 2.06 3kprI1 PRO 121 HD2 0.00 0.15 0.11 -0.04 3.68 3.90 3kprI1 PRO 121 HD3 -0.01 0.28 -0.21 -0.04 3.65 3.66 3kprI1 ASP 122 H 0.02 0.52 0.27 -0.55 8.40 8.65 3kprI1 ASP 122 HA 0.03 0.17 0.82 -0.75 4.63 4.90 3kprI1 ASP 122 HB2 0.06 0.06 0.03 -0.04 2.71 2.82 3kprI1 ASP 122 HB3 0.08 -0.07 0.22 -0.04 2.70 2.89 3kprI1 PRO 123 HA 0.03 0.15 0.08 -0.51 4.44 4.19 3kprI1 PRO 123 HB2 0.13 0.00 -0.04 -0.04 2.28 2.34 3kprI1 PRO 123 HB3 0.13 -0.08 0.03 -0.04 2.02 2.06 3kprI1 PRO 123 HG2 0.06 0.06 -0.15 -0.04 2.03 1.96 3kprI1 PRO 123 HG3 0.07 -0.05 -0.04 -0.04 2.03 1.97 3kprI1 PRO 123 HD2 0.04 0.23 -0.15 -0.04 3.68 3.75 3kprI1 PRO 123 HD3 0.04 -0.00 -0.25 -0.04 3.65 3.40 3kprI1 ALA 124 H -0.02 0.52 0.39 -0.55 8.40 8.74 3kprI1 ALA 124 HA -0.27 0.08 0.86 -0.75 4.34 4.27 3kprI1 ALA 124 HB3 -0.31 0.02 0.04 -0.04 1.41 1.12 3kprI1 VAL 125 H -0.63 0.59 0.25 -0.55 8.24 7.90 3kprI1 VAL 125 HA -0.07 0.30 1.09 -0.75 4.13 4.69 3kprI1 VAL 125 HB -0.20 0.01 0.07 -0.04 2.12 1.95 3kprI1 VAL 125 HG13 0.26 -0.02 -0.26 -0.04 0.97 0.92 3kprI1 VAL 125 HG23 -0.19 -0.02 -0.15 -0.04 0.95 0.55 3kprI1 TYR 126 H 0.09 0.61 0.31 -0.55 8.29 8.74 3kprI1 TYR 126 HA 0.02 0.18 0.95 -0.75 4.56 4.95 3kprI1 TYR 126 HB2 0.08 -0.03 0.10 -0.04 3.06 3.17 3kprI1 TYR 126 HB3 0.06 0.06 0.06 -0.04 2.98 3.12 3kprI1 TYR 126 HD2 0.05 0.01 0.01 -0.04 7.15 7.18 3kprI1 TYR 126 HE2 0.18 -0.01 -0.03 -0.04 6.85 6.94 3kprI1 GLN 127 H 0.19 0.19 0.24 -0.55 8.47 8.54 3kprI1 GLN 127 HA 0.16 0.26 1.08 -0.75 4.36 5.11 3kprI1 GLN 127 HB2 0.09 -0.05 0.10 -0.04 2.15 2.25 3kprI1 GLN 127 HB3 0.09 0.00 0.13 -0.04 2.02 2.20 3kprI1 GLN 127 HG2 0.10 0.06 -0.06 -0.04 2.40 2.47 3kprI1 GLN 127 HG3 0.11 -0.04 0.05 -0.04 2.39 2.47 3kprI1 GLN 127 HE21 0.04 0.01 0.00 -0.04 6.97 6.99 3kprI1 GLN 127 HE22 0.06 -0.02 0.03 -0.04 7.69 7.72 3kprI1 LEU 128 H 0.14 0.71 0.39 -0.55 8.37 9.06 3kprI1 LEU 128 HA 0.07 0.13 0.96 -0.75 4.35 4.76 3kprI1 LEU 128 HB2 0.11 -0.02 0.10 -0.04 1.64 1.79 3kprI1 LEU 128 HB3 0.06 0.06 -0.02 -0.04 1.64 1.70 3kprI1 LEU 128 HG 0.06 0.05 -0.09 -0.04 1.64 1.62 3kprI1 LEU 128 HD13 0.17 -0.05 -0.38 -0.04 0.93 0.63 3kprI1 LEU 128 HD23 0.07 -0.01 -0.08 -0.04 0.89 0.83 3kprI1 ARG 129 H 0.04 0.13 0.15 -0.55 8.46 8.22 3kprI1 ARG 129 HA 0.05 0.21 0.81 -0.75 4.34 4.65 3kprI1 ARG 129 HB2 0.03 0.11 0.15 -0.04 1.90 2.15 3kprI1 ARG 129 HB3 0.04 -0.07 0.08 -0.04 1.80 1.81 3kprI1 ARG 129 HG2 0.02 -0.12 -0.04 -0.04 1.67 1.50 3kprI1 ARG 129 HG3 0.02 0.26 -0.36 -0.04 1.67 1.55 3kprI1 ARG 129 HD2 0.02 0.01 -0.05 -0.04 3.22 3.15 3kprI1 ARG 129 HD3 0.02 0.02 -0.00 -0.04 3.22 3.22 3kprI1 ASP 130 H 0.03 0.42 0.19 -0.55 8.40 8.50 3kprI1 ASP 130 HA 0.01 0.00 0.54 -0.75 4.63 4.42 3kprI1 ASP 130 HB2 0.01 -0.03 0.02 -0.04 2.71 2.67 3kprI1 ASP 130 HB3 0.01 0.43 0.13 -0.04 2.70 3.22 3kprI1 SER 131 H -0.00 0.08 0.14 -0.55 8.46 8.13 3kprI1 SER 131 HA 0.00 0.16 0.47 -0.75 4.49 4.37 3kprI1 SER 131 HB2 -0.00 0.02 0.06 -0.04 3.95 3.99 3kprI1 SER 131 HB3 -0.00 0.03 0.09 -0.04 3.93 4.00 3kprI1 LYS 132 H -0.00 -0.06 -0.15 -0.55 8.42 7.65 3kprI1 LYS 132 HA -0.00 0.20 0.72 -0.75 4.32 4.48 3kprI1 LYS 132 HB2 -0.01 0.00 0.04 -0.04 1.87 1.86 3kprI1 LYS 132 HB3 -0.01 -0.15 0.18 -0.04 1.79 1.77 3kprI1 LYS 132 HG2 -0.01 -0.02 0.00 -0.04 1.46 1.39 3kprI1 LYS 132 HG3 -0.00 0.03 -0.15 -0.04 1.46 1.30 3kprI1 LYS 132 HD2 -0.00 0.00 -0.02 -0.04 1.69 1.63 3kprI1 LYS 132 HD3 -0.00 0.05 -0.00 -0.04 1.68 1.68 3kprI1 LYS 132 HE2 -0.01 -0.01 -0.01 -0.04 2.99 2.91 3kprI1 LYS 132 HE3 -0.01 -0.01 -0.01 -0.04 2.99 2.92 3kprI1 SER 133 H -0.00 0.02 0.08 -0.55 8.46 8.01 3kprI1 SER 133 HA 0.01 0.16 0.60 -0.75 4.49 4.50 3kprI1 SER 133 HB2 0.00 -0.01 0.09 -0.04 3.95 3.98 3kprI1 SER 133 HB3 0.01 -0.07 0.05 -0.04 3.93 3.88 3kprI1 SER 134 H 0.01 0.11 0.17 -0.55 8.46 8.20 3kprI1 SER 134 HA 0.02 0.20 0.28 -0.75 4.49 4.23 3kprI1 SER 134 HB2 0.02 -0.06 0.14 -0.04 3.95 4.01 3kprI1 SER 134 HB3 0.02 0.04 0.04 -0.04 3.93 3.99 3kprI1 ASP 135 H 0.02 -0.00 -0.05 -0.55 8.40 7.82 3kprI1 ASP 135 HA 0.03 0.12 0.14 -0.75 4.63 4.17 3kprI1 ASP 135 HB2 0.02 -0.04 0.05 -0.04 2.71 2.70 3kprI1 ASP 135 HB3 0.03 0.06 0.09 -0.04 2.70 2.83 3kprI1 LYS 136 H 0.03 0.08 -0.40 -0.55 8.42 7.57 3kprI1 LYS 136 HA 0.05 0.15 0.59 -0.75 4.32 4.35 3kprI1 LYS 136 HB2 0.01 -0.02 0.05 -0.04 1.87 1.87 3kprI1 LYS 136 HB3 0.01 0.03 0.02 -0.04 1.79 1.81 3kprI1 LYS 136 HG2 0.02 0.08 -0.02 -0.04 1.46 1.49 3kprI1 LYS 136 HG3 0.01 -0.12 -0.07 -0.04 1.46 1.24 3kprI1 LYS 136 HD2 -0.01 -0.02 -0.01 -0.04 1.69 1.61 3kprI1 LYS 136 HD3 -0.01 -0.06 0.01 -0.04 1.68 1.58 3kprI1 LYS 136 HE2 -0.05 0.02 -0.02 -0.04 2.99 2.90 3kprI1 LYS 136 HE3 -0.03 0.04 -0.01 -0.04 2.99 2.95 3kprI1 SER 137 H 0.09 0.24 0.28 -0.55 8.46 8.52 3kprI1 SER 137 HA 0.09 0.23 0.86 -0.75 4.49 4.91 3kprI1 SER 137 HB2 0.10 0.10 -0.22 -0.04 3.95 3.89 3kprI1 SER 137 HB3 0.15 0.00 0.03 -0.04 3.93 4.07 3kprI1 VAL 138 H 0.14 0.55 0.39 -0.55 8.24 8.77 3kprI1 VAL 138 HA 0.29 0.17 1.00 -0.75 4.13 4.84 3kprI1 VAL 138 HB 0.11 0.00 0.02 -0.04 2.12 2.21 3kprI1 VAL 138 HG13 0.21 -0.01 -0.17 -0.04 0.97 0.95 3kprI1 VAL 138 HG23 0.08 -0.00 -0.12 -0.04 0.95 0.87 3kprI1 CYS 139 H 0.35 0.83 0.46 -0.55 8.50 9.58 3kprI1 CYS 139 HA 0.25 0.34 1.21 -0.75 4.58 5.62 3kprI1 CYS 139 HB2 0.28 -0.03 0.17 -0.04 2.97 3.36 3kprI1 CYS 139 HB3 0.32 0.00 0.02 -0.04 2.97 3.27 3kprI1 LEU 140 H 0.28 0.70 0.33 -0.55 8.37 9.14 3kprI1 LEU 140 HA 0.33 0.27 1.15 -0.75 4.35 5.34 3kprI1 LEU 140 HB2 0.22 -0.02 -0.08 -0.04 1.64 1.73 3kprI1 LEU 140 HB3 0.28 -0.04 0.15 -0.04 1.64 1.98 3kprI1 LEU 140 HG 0.19 0.02 -0.34 -0.04 1.64 1.48 3kprI1 LEU 140 HD13 0.16 0.02 -0.11 -0.04 0.93 0.96 3kprI1 LEU 140 HD23 0.19 -0.01 -0.07 -0.04 0.89 0.95 3kprI1 PHE 141 H 0.25 0.55 0.29 -0.55 8.34 8.88 3kprI1 PHE 141 HA -0.22 0.27 0.99 -0.75 4.62 4.91 3kprI1 PHE 141 HB2 -1.90 -0.03 0.04 -0.04 3.15 1.22 3kprI1 PHE 141 HB3 -0.74 -0.05 0.21 -0.04 3.06 2.44 3kprI1 PHE 141 HD2 -0.52 0.07 -0.10 -0.04 7.28 6.69 3kprI1 PHE 141 HE2 -0.59 0.01 -0.18 -0.04 7.38 6.57 3kprI1 PHE 141 HZ -0.44 -0.01 -0.08 -0.04 7.32 6.74 3kprI1 THR 142 H 0.01 0.71 0.41 -0.55 8.28 8.85 3kprI1 THR 142 HA -0.13 0.25 1.11 -0.75 4.39 4.86 3kprI1 THR 142 HB 0.10 -0.05 -0.19 -0.04 4.32 4.14 3kprI1 THR 142 HG23 0.24 0.03 -0.06 -0.04 1.22 1.39 3kprI1 ASP 143 H -0.24 0.52 0.29 -0.55 8.40 8.41 3kprI1 ASP 143 HA -0.14 0.00 0.39 -0.75 4.63 4.13 3kprI1 ASP 143 HB2 0.05 0.37 -0.18 -0.04 2.71 2.90 3kprI1 ASP 143 HB3 0.04 -0.16 0.19 -0.04 2.70 2.73 3kprI1 PHE 144 H -0.41 0.08 -0.44 -0.55 8.34 7.01 3kprI1 PHE 144 HA -0.11 0.09 0.71 -0.75 4.62 4.55 3kprI1 PHE 144 HB2 -0.13 0.00 0.09 -0.04 3.15 3.07 3kprI1 PHE 144 HB3 -0.36 0.00 -0.01 -0.04 3.06 2.65 3kprI1 PHE 144 HD2 -0.72 0.16 -0.28 -0.04 7.28 6.40 3kprI1 PHE 144 HE2 -0.37 0.18 -0.19 -0.04 7.38 6.97 3kprI1 PHE 144 HZ -0.12 -0.02 -0.24 -0.04 7.32 6.90 3kprI1 ASP 145 H 0.10 0.09 0.16 -0.55 8.40 8.21 3kprI1 ASP 145 HA -0.10 0.18 0.75 -0.75 4.63 4.71 3kprI1 ASP 145 HB2 -0.03 -0.03 0.22 -0.04 2.71 2.84 3kprI1 ASP 145 HB3 -0.01 0.13 0.13 -0.04 2.70 2.91 3kprI1 SER 146 H -0.04 0.17 0.18 -0.55 8.46 8.22 3kprI1 SER 146 HA -0.00 0.16 0.29 -0.75 4.49 4.18 3kprI1 SER 146 HB2 -0.11 -0.01 0.03 -0.04 3.95 3.83 3kprI1 SER 146 HB3 -0.39 0.03 0.08 -0.04 3.93 3.61 3kprI1 GLN 147 H -0.00 -0.03 -0.42 -0.55 8.47 7.47 3kprI1 GLN 147 HA -0.05 0.10 0.46 -0.75 4.36 4.11 3kprI1 GLN 147 HB2 0.02 -0.03 -0.02 -0.04 2.15 2.08 3kprI1 GLN 147 HB3 -0.00 0.03 0.01 -0.04 2.02 2.02 3kprI1 GLN 147 HG2 -0.02 -0.10 -0.01 -0.04 2.40 2.23 3kprI1 GLN 147 HG3 -0.01 0.02 0.00 -0.04 2.39 2.37 3kprI1 GLN 147 HE21 -0.02 0.02 -0.03 -0.04 6.97 6.89 3kprI1 GLN 147 HE22 -0.03 -0.03 -0.04 -0.04 7.69 7.56 3kprI1 THR 148 H 0.11 0.26 -0.25 -0.55 8.28 7.85 3kprI1 THR 148 HA 0.03 0.10 0.48 -0.75 4.39 4.24 3kprI1 THR 148 HB 0.17 0.06 0.04 -0.04 4.32 4.55 3kprI1 THR 148 HG23 -0.08 0.04 -0.22 -0.04 1.22 0.91 3kprI1 ASN 149 H 0.01 0.18 0.17 -0.55 8.53 8.35 3kprI1 ASN 149 HA 0.07 0.15 0.85 -0.75 4.76 5.07 3kprI1 ASN 149 HB2 0.02 -0.03 0.09 -0.04 2.88 2.92 3kprI1 ASN 149 HB3 0.04 0.02 -0.08 -0.04 2.79 2.73 3kprI1 ASN 149 HD21 0.01 0.00 -0.03 -0.04 7.03 6.98 3kprI1 ASN 149 HD22 0.02 -0.04 0.01 -0.04 7.74 7.69 3kprI1 VAL 150 H 0.09 0.17 0.09 -0.55 8.24 8.03 3kprI1 VAL 150 HA 0.06 0.11 0.76 -0.75 4.13 4.31 3kprI1 VAL 150 HB 0.15 -0.08 0.09 -0.04 2.12 2.24 3kprI1 VAL 150 HG13 0.24 0.04 -0.19 -0.04 0.97 1.02 3kprI1 VAL 150 HG23 0.09 0.01 -0.16 -0.04 0.95 0.85 3kprI1 SER 151 H 0.05 0.13 0.00 -0.55 8.46 8.10 3kprI1 SER 151 HA 0.04 0.09 0.71 -0.75 4.49 4.58 3kprI1 SER 151 HB2 0.02 -0.01 -0.26 -0.04 3.95 3.66 3kprI1 SER 151 HB3 0.01 0.08 -0.03 -0.04 3.93 3.95 3kprI1 GLN 152 H 0.02 0.09 0.11 -0.55 8.47 8.14 3kprI1 GLN 152 HA 0.01 0.10 0.51 -0.75 4.36 4.22 3kprI1 GLN 152 HB2 -0.00 0.00 0.04 -0.04 2.15 2.15 3kprI1 GLN 152 HB3 -0.01 0.03 0.11 -0.04 2.02 2.11 3kprI1 GLN 152 HG2 0.04 -0.04 0.06 -0.04 2.40 2.42 3kprI1 GLN 152 HG3 0.02 -0.01 0.04 -0.04 2.39 2.41 3kprI1 GLN 152 HE21 0.09 -0.05 -0.40 -0.04 6.97 6.56 3kprI1 GLN 152 HE22 0.07 0.02 -0.24 -0.04 7.69 7.50 3kprI1 SER 153 H -0.08 0.09 0.17 -0.55 8.46 8.09 3kprI1 SER 153 HA -0.07 0.03 0.34 -0.75 4.49 4.03 3kprI1 SER 153 HB2 -0.14 -0.22 0.12 -0.04 3.95 3.66 3kprI1 SER 153 HB3 -0.15 0.00 0.05 -0.04 3.93 3.79 3kprI1 LYS 154 H -0.07 0.11 0.18 -0.55 8.42 8.09 3kprI1 LYS 154 HA -0.06 0.18 0.65 -0.75 4.32 4.34 3kprI1 LYS 154 HB2 -0.04 -0.01 0.10 -0.04 1.87 1.88 3kprI1 LYS 154 HB3 -0.04 0.06 0.10 -0.04 1.79 1.87 3kprI1 LYS 154 HG2 -0.05 -0.02 0.10 -0.04 1.46 1.46 3kprI1 LYS 154 HG3 -0.05 -0.04 -0.08 -0.04 1.46 1.25 3kprI1 LYS 154 HD2 -0.04 -0.02 -0.02 -0.04 1.69 1.58 3kprI1 LYS 154 HD3 -0.03 0.04 0.01 -0.04 1.68 1.66 3kprI1 LYS 154 HE2 -0.04 -0.03 -0.03 -0.04 2.99 2.85 3kprI1 LYS 154 HE3 -0.03 0.01 -0.02 -0.04 2.99 2.90 3kprI1 ASP 155 H -0.11 0.02 -0.10 -0.55 8.40 7.66 3kprI1 ASP 155 HA -0.10 0.10 0.68 -0.75 4.63 4.56 3kprI1 ASP 155 HB2 -0.09 0.05 0.07 -0.04 2.71 2.70 3kprI1 ASP 155 HB3 -0.16 0.01 0.10 -0.04 2.70 2.61 3kprI1 SER 156 H -0.13 0.14 0.18 -0.55 8.46 8.11 3kprI1 SER 156 HA -0.21 0.22 0.48 -0.75 4.49 4.22 3kprI1 SER 156 HB2 -0.10 -0.05 0.06 -0.04 3.95 3.82 3kprI1 SER 156 HB3 -0.09 0.03 0.09 -0.04 3.93 3.92 3kprI1 ASP 157 H -0.21 -0.00 -0.12 -0.55 8.40 7.52 3kprI1 ASP 157 HA -0.31 0.23 0.77 -0.75 4.63 4.58 3kprI1 ASP 157 HB2 -0.13 -0.02 0.06 -0.04 2.71 2.58 3kprI1 ASP 157 HB3 -0.13 -0.09 0.13 -0.04 2.70 2.58 3kprI1 VAL 158 H -0.43 0.20 -0.43 -0.55 8.24 7.03 3kprI1 VAL 158 HA -0.56 0.21 0.98 -0.75 4.13 4.00 3kprI1 VAL 158 HB -0.24 -0.05 0.09 -0.04 2.12 1.88 3kprI1 VAL 158 HG13 -0.19 0.02 -0.16 -0.04 0.97 0.60 3kprI1 VAL 158 HG23 -0.17 -0.03 -0.12 -0.04 0.95 0.59 3kprI1 TYR 159 H -0.68 0.63 0.30 -0.55 8.29 8.00 3kprI1 TYR 159 HA -0.45 0.18 0.95 -0.75 4.56 4.48 3kprI1 TYR 159 HB2 -2.56 -0.04 0.14 -0.04 3.06 0.56 3kprI1 TYR 159 HB3 -1.12 0.01 -0.01 -0.04 2.98 1.83 3kprI1 TYR 159 HD2 -0.47 0.04 -0.05 -0.04 7.15 6.63 3kprI1 TYR 159 HE2 -0.05 -0.04 -0.03 -0.04 6.85 6.69 3kprI1 ILE 160 H -0.19 0.22 0.21 -0.55 8.25 7.94 3kprI1 ILE 160 HA -0.06 0.28 1.13 -0.75 4.18 4.77 3kprI1 ILE 160 HB -0.04 -0.14 0.15 -0.04 1.89 1.83 3kprI1 ILE 160 HG12 -0.25 0.02 -0.13 -0.04 1.49 1.09 3kprI1 ILE 160 HG13 -0.21 -0.12 -0.39 -0.04 1.21 0.45 3kprI1 ILE 160 HG23 0.18 0.07 -0.17 -0.04 0.93 0.97 3kprI1 ILE 160 HD13 -0.14 0.02 -0.04 -0.04 0.88 0.67 3kprI1 THR 161 H 0.20 0.70 0.33 -0.55 8.28 8.97 3kprI1 THR 161 HA 0.15 0.04 0.65 -0.75 4.39 4.48 3kprI1 THR 161 HB 0.20 0.07 0.16 -0.04 4.32 4.71 3kprI1 THR 161 HG23 0.42 0.03 0.04 -0.04 1.22 1.66 3kprI1 ASP 162 H 0.12 0.06 0.17 -0.55 8.40 8.20 3kprI1 ASP 162 HA 0.13 0.09 0.56 -0.75 4.63 4.66 3kprI1 ASP 162 HB2 0.10 -0.05 0.14 -0.04 2.71 2.86 3kprI1 ASP 162 HB3 0.10 0.13 -0.04 -0.04 2.70 2.85 3kprI1 LYS 163 H 0.15 0.08 0.15 -0.55 8.42 8.25 3kprI1 LYS 163 HA 0.20 0.30 0.69 -0.75 4.32 4.75 3kprI1 LYS 163 HB2 0.22 -0.02 0.00 -0.04 1.87 2.03 3kprI1 LYS 163 HB3 0.31 -0.03 0.04 -0.04 1.79 2.07 3kprI1 LYS 163 HG2 0.17 -0.05 0.14 -0.04 1.46 1.68 3kprI1 LYS 163 HG3 0.15 -0.01 0.01 -0.04 1.46 1.57 3kprI1 LYS 163 HD2 0.23 -0.04 -0.06 -0.04 1.69 1.78 3kprI1 LYS 163 HD3 0.35 0.06 -0.00 -0.04 1.68 2.04 3kprI1 LYS 163 HE2 0.18 -0.08 0.05 -0.04 2.99 3.10 3kprI1 LYS 163 HE3 0.28 -0.05 -0.01 -0.04 2.99 3.18 3kprI1 THR 164 H 0.10 0.64 0.44 -0.55 8.28 8.90 3kprI1 THR 164 HA 0.04 0.15 0.92 -0.75 4.39 4.75 3kprI1 THR 164 HB 0.07 0.04 -0.04 -0.04 4.32 4.35 3kprI1 THR 164 HG23 0.07 0.01 -0.03 -0.04 1.22 1.23 3kprI1 VAL 165 H 0.00 0.18 0.16 -0.55 8.24 8.03 3kprI1 VAL 165 HA -0.06 0.17 0.87 -0.75 4.13 4.36 3kprI1 VAL 165 HB -0.03 0.01 0.14 -0.04 2.12 2.19 3kprI1 VAL 165 HG13 -0.06 -0.01 -0.13 -0.04 0.97 0.73 3kprI1 VAL 165 HG23 -0.03 0.02 -0.05 -0.04 0.95 0.85 3kprI1 LEU 166 H -0.06 0.65 0.39 -0.55 8.37 8.80 3kprI1 LEU 166 HA 0.00 0.09 0.63 -0.75 4.35 4.32 3kprI1 LEU 166 HB2 -0.01 0.20 0.16 -0.04 1.64 1.95 3kprI1 LEU 166 HB3 0.01 -0.20 0.13 -0.04 1.64 1.54 3kprI1 LEU 166 HG 0.05 0.01 -0.05 -0.04 1.64 1.61 3kprI1 LEU 166 HD13 0.07 -0.02 -0.12 -0.04 0.93 0.81 3kprI1 LEU 166 HD23 0.03 0.01 -0.04 -0.04 0.89 0.84 3kprI1 ASP 167 H 0.01 0.21 0.10 -0.55 8.40 8.17 3kprI1 ASP 167 HA 0.00 0.20 0.74 -0.75 4.63 4.82 3kprI1 ASP 167 HB2 -0.01 0.05 -0.16 -0.04 2.71 2.55 3kprI1 ASP 167 HB3 0.00 -0.01 0.14 -0.04 2.70 2.79 3kprI1 MET 168 H 0.09 0.81 0.18 -0.55 8.47 9.00 3kprI1 MET 168 HA 0.04 0.10 0.82 -0.75 4.52 4.73 3kprI1 MET 168 HB2 0.18 0.07 0.26 -0.04 2.15 2.61 3kprI1 MET 168 HB3 0.05 -0.07 0.10 -0.04 2.03 2.08 3kprI1 MET 168 HG2 0.05 0.01 0.01 -0.04 2.63 2.66 3kprI1 MET 168 HG3 0.12 -0.02 -0.05 -0.04 2.56 2.57 3kprI1 MET 168 HE3 -0.04 -0.00 -0.01 -0.04 2.10 2.00 3kprI1 ARG 169 H 0.02 0.29 0.14 -0.55 8.46 8.36 3kprI1 ARG 169 HA 0.02 0.08 0.24 -0.75 4.34 3.93 3kprI1 ARG 169 HB2 0.01 0.02 0.10 -0.04 1.90 1.99 3kprI1 ARG 169 HB3 0.01 0.05 0.04 -0.04 1.80 1.86 3kprI1 ARG 169 HG2 0.01 -0.01 -0.05 -0.04 1.67 1.58 3kprI1 ARG 169 HG3 0.01 0.11 -0.05 -0.04 1.67 1.70 3kprI1 ARG 169 HD2 0.01 0.03 0.01 -0.04 3.22 3.22 3kprI1 ARG 169 HD3 0.01 0.01 0.03 -0.04 3.22 3.22 3kprI1 SER 170 H 0.02 0.06 -0.11 -0.55 8.46 7.89 3kprI1 SER 170 HA 0.01 0.15 0.53 -0.75 4.49 4.42 3kprI1 SER 170 HB2 0.00 0.06 0.07 -0.04 3.95 4.04 3kprI1 SER 170 HB3 0.01 -0.01 0.09 -0.04 3.93 3.97 3kprI1 MET 171 H 0.04 0.11 -0.34 -0.55 8.47 7.73 3kprI1 MET 171 HA 0.02 0.23 0.77 -0.75 4.52 4.79 3kprI1 MET 171 HB2 0.07 -0.01 -0.01 -0.04 2.15 2.15 3kprI1 MET 171 HB3 0.01 0.04 0.07 -0.04 2.03 2.12 3kprI1 MET 171 HG2 -0.01 0.05 -0.27 -0.04 2.63 2.36 3kprI1 MET 171 HG3 -0.00 -0.09 -0.08 -0.04 2.56 2.34 3kprI1 MET 171 HE3 -0.05 0.02 -0.02 -0.04 2.10 2.01 3kprI1 ASP 172 H 0.04 0.11 -0.30 -0.55 8.40 7.71 3kprI1 ASP 172 HA 0.04 -0.03 0.26 -0.75 4.63 4.14 3kprI1 ASP 172 HB2 0.02 0.02 -0.04 -0.04 2.71 2.68 3kprI1 ASP 172 HB3 0.04 0.12 0.13 -0.04 2.70 2.95 3kprI1 PHE 173 H 0.15 0.45 -0.05 -0.55 8.34 8.33 3kprI1 PHE 173 HA -0.02 0.19 0.90 -0.75 4.62 4.93 3kprI1 PHE 173 HB2 -0.02 0.13 -0.15 -0.04 3.15 3.08 3kprI1 PHE 173 HB3 -0.02 -0.13 0.05 -0.04 3.06 2.93 3kprI1 PHE 173 HD2 -0.02 -0.04 -0.16 -0.04 7.28 7.01 3kprI1 PHE 173 HE2 -0.03 -0.03 -0.08 -0.04 7.38 7.21 3kprI1 PHE 173 HZ -0.03 0.01 -0.01 -0.04 7.32 7.25 3kprI1 LYS 174 H -0.51 0.25 0.16 -0.55 8.42 7.76 3kprI1 LYS 174 HA -0.12 0.22 0.91 -0.75 4.32 4.58 3kprI1 LYS 174 HB2 -0.21 -0.04 0.04 -0.04 1.87 1.62 3kprI1 LYS 174 HB3 -0.14 0.07 0.08 -0.04 1.79 1.76 3kprI1 LYS 174 HG2 -0.06 0.06 0.00 -0.04 1.46 1.43 3kprI1 LYS 174 HG3 -0.07 -0.11 -0.40 -0.04 1.46 0.84 3kprI1 LYS 174 HD2 -0.09 0.01 -0.03 -0.04 1.69 1.54 3kprI1 LYS 174 HD3 -0.06 -0.03 -0.03 -0.04 1.68 1.52 3kprI1 LYS 174 HE2 -0.03 -0.04 -0.03 -0.04 2.99 2.85 3kprI1 LYS 174 HE3 -0.03 -0.02 -0.08 -0.04 2.99 2.83 3kprI1 SER 175 H -0.12 0.35 0.26 -0.55 8.46 8.40 3kprI1 SER 175 HA -0.28 0.12 0.70 -0.75 4.49 4.28 3kprI1 SER 175 HB2 -0.06 0.01 0.10 -0.04 3.95 3.96 3kprI1 SER 175 HB3 -0.01 0.10 -0.13 -0.04 3.93 3.85 3kprI1 ASN 176 H -0.39 0.20 0.19 -0.55 8.53 7.98 3kprI1 ASN 176 HA -0.24 0.22 0.81 -0.75 4.76 4.80 3kprI1 ASN 176 HB2 -1.34 0.07 0.06 -0.04 2.88 1.63 3kprI1 ASN 176 HB3 -0.94 0.03 -0.03 -0.04 2.79 1.81 3kprI1 ASN 176 HD21 -0.13 -0.09 -0.17 -0.04 7.03 6.60 3kprI1 ASN 176 HD22 -0.45 0.17 -0.39 -0.04 7.74 7.02 3kprI1 SER 177 H -0.09 0.43 0.36 -0.55 8.46 8.62 3kprI1 SER 177 HA 0.02 0.30 0.65 -0.75 4.49 4.70 3kprI1 SER 177 HB2 0.09 0.02 0.02 -0.04 3.95 4.05 3kprI1 SER 177 HB3 -0.01 0.01 -0.03 -0.04 3.93 3.86 3kprI1 ALA 178 H 0.21 0.66 0.38 -0.55 8.40 9.10 3kprI1 ALA 178 HA 0.25 0.21 0.61 -0.75 4.34 4.65 3kprI1 ALA 178 HB3 0.32 0.02 -0.02 -0.04 1.41 1.70 3kprI1 VAL 179 H 0.33 0.20 0.19 -0.55 8.24 8.41 3kprI1 VAL 179 HA 0.42 0.31 1.15 -0.75 4.13 5.26 3kprI1 VAL 179 HB 0.38 -0.05 0.11 -0.04 2.12 2.52 3kprI1 VAL 179 HG13 0.42 0.00 -0.11 -0.04 0.97 1.24 3kprI1 VAL 179 HG23 0.21 -0.00 -0.15 -0.04 0.95 0.97 3kprI1 ALA 180 H 0.44 0.71 0.43 -0.55 8.40 9.44 3kprI1 ALA 180 HA 0.04 0.45 1.06 -0.75 4.34 5.14 3kprI1 ALA 180 HB3 -0.20 -0.03 0.03 -0.04 1.41 1.17 3kprI1 TRP 181 H -0.34 0.56 0.40 -0.55 7.97 8.03 3kprI1 TRP 181 HA 0.05 0.12 0.75 -0.75 4.62 4.77 3kprI1 TRP 181 HB2 0.01 0.13 0.23 -0.04 3.23 3.56 3kprI1 TRP 181 HB3 0.06 -0.01 -0.05 -0.04 3.23 3.19 3kprI1 TRP 181 HD1 -0.01 0.02 -0.25 -0.04 7.22 6.94 3kprI1 TRP 181 HE1 -0.32 -0.00 -0.08 -0.04 10.20 9.75 3kprI1 TRP 181 HE3 0.09 -0.08 -0.32 -0.04 7.59 7.24 3kprI1 TRP 181 HZ2 -0.30 0.01 -0.06 -0.04 7.44 7.05 3kprI1 TRP 181 HZ3 0.08 -0.00 -0.13 -0.04 7.13 7.03 3kprI1 TRP 181 HH2 -0.00 0.01 -0.09 -0.04 7.19 7.07 3kprI1 SER 182 H -0.04 0.36 0.27 -0.55 8.46 8.51 3kprI1 SER 182 HA -0.23 0.21 0.87 -0.75 4.49 4.59 3kprI1 SER 182 HB2 -1.51 -0.01 -0.10 -0.04 3.95 2.29 3kprI1 SER 182 HB3 -1.03 0.04 0.01 -0.04 3.93 2.91 3kprI1 ASN 183 H -0.02 0.31 0.25 -0.55 8.53 8.52 3kprI1 ASN 183 HA 0.08 0.12 0.56 -0.75 4.76 4.76 3kprI1 ASN 183 HB2 0.03 -0.02 0.08 -0.04 2.88 2.92 3kprI1 ASN 183 HB3 0.05 -0.00 0.12 -0.04 2.79 2.92 3kprI1 ASN 183 HD21 0.15 0.02 0.01 -0.04 7.03 7.17 3kprI1 ASN 183 HD22 0.08 -0.01 0.03 -0.04 7.74 7.80 3kprI1 LYS 184 H -0.06 0.01 -0.24 -0.55 8.42 7.57 3kprI1 LYS 184 HA 0.02 0.15 0.47 -0.75 4.32 4.20 3kprI1 LYS 184 HB2 0.03 -0.08 -0.00 -0.04 1.87 1.78 3kprI1 LYS 184 HB3 -0.01 0.01 -0.00 -0.04 1.79 1.75 3kprI1 LYS 184 HG2 -0.07 -0.03 -0.05 -0.04 1.46 1.27 3kprI1 LYS 184 HG3 0.10 0.02 -0.33 -0.04 1.46 1.21 3kprI1 LYS 184 HD2 0.03 0.03 -0.09 -0.04 1.69 1.62 3kprI1 LYS 184 HD3 -0.02 -0.02 -0.06 -0.04 1.68 1.54 3kprI1 LYS 184 HE2 -0.04 -0.01 -0.13 -0.04 2.99 2.78 3kprI1 LYS 184 HE3 0.17 0.06 -0.10 -0.04 2.99 3.08 3kprI1 SER 185 H 0.04 0.08 0.12 -0.55 8.46 8.16 3kprI1 SER 185 HA 0.06 0.19 0.29 -0.75 4.49 4.27 3kprI1 SER 185 HB2 0.03 -0.00 0.14 -0.04 3.95 4.08 3kprI1 SER 185 HB3 0.03 -0.02 0.05 -0.04 3.93 3.95 3kprI1 ASP 186 H 0.06 0.03 -0.18 -0.55 8.40 7.77 3kprI1 ASP 186 HA 0.05 0.24 0.83 -0.75 4.63 4.99 3kprI1 ASP 186 HB2 0.03 -0.01 -0.00 -0.04 2.71 2.68 3kprI1 ASP 186 HB3 0.03 -0.02 0.16 -0.04 2.70 2.83 3kprI1 PHE 187 H 0.17 0.42 -0.34 -0.55 8.34 8.05 3kprI1 PHE 187 HA -0.02 0.11 0.71 -0.75 4.62 4.67 3kprI1 PHE 187 HB2 -0.01 -0.07 -0.18 -0.04 3.15 2.86 3kprI1 PHE 187 HB3 0.02 0.15 0.04 -0.04 3.06 3.24 3kprI1 PHE 187 HD2 -0.01 0.03 -0.09 -0.04 7.28 7.17 3kprI1 PHE 187 HE2 -0.06 0.03 -0.18 -0.04 7.38 7.13 3kprI1 PHE 187 HZ -0.19 0.02 -0.19 -0.04 7.32 6.92 3kprI1 ALA 188 H -0.26 0.22 -0.07 -0.55 8.40 7.75 3kprI1 ALA 188 HA -0.11 0.18 0.60 -0.75 4.34 4.25 3kprI1 ALA 188 HB3 -0.09 0.02 -0.02 -0.04 1.41 1.28 3kprI1 CYS 189 H -0.10 0.25 0.10 -0.55 8.50 8.19 3kprI1 CYS 189 HA -0.25 0.02 0.19 -0.75 4.58 3.78 3kprI1 CYS 189 HB2 0.05 0.04 -0.02 -0.04 2.97 3.00 3kprI1 CYS 189 HB3 0.12 0.03 -0.13 -0.04 2.97 2.94 3kprI1 ALA 190 H -0.07 0.07 -0.39 -0.55 8.40 7.46 3kprI1 ALA 190 HA -0.04 0.07 0.22 -0.75 4.34 3.84 3kprI1 ALA 190 HB3 -0.21 0.02 -0.00 -0.04 1.41 1.18 3kprI1 ASN 191 H -0.20 0.39 -0.43 -0.55 8.53 7.74 3kprI1 ASN 191 HA -0.14 0.21 0.87 -0.75 4.76 4.95 3kprI1 ASN 191 HB2 -0.12 -0.03 0.12 -0.04 2.88 2.80 3kprI1 ASN 191 HB3 -0.14 0.03 -0.03 -0.04 2.79 2.60 3kprI1 ASN 191 HD21 -0.13 -0.04 -0.03 -0.04 7.03 6.79 3kprI1 ASN 191 HD22 -0.13 0.01 -0.07 -0.04 7.74 7.52 3kprI1 ALA 192 H -0.19 0.86 -0.03 -0.55 8.40 8.50 3kprI1 ALA 192 HA -0.26 0.02 0.34 -0.75 4.34 3.69 3kprI1 ALA 192 HB3 -0.41 -0.01 -0.01 -0.04 1.41 0.94 3kprI1 PHE 193 H 0.05 0.23 -0.20 -0.55 8.34 7.86 3kprI1 PHE 193 HA -0.09 0.18 0.66 -0.75 4.62 4.62 3kprI1 PHE 193 HB2 -0.36 0.06 -0.01 -0.04 3.15 2.81 3kprI1 PHE 193 HB3 -0.36 -0.00 0.10 -0.04 3.06 2.76 3kprI1 PHE 193 HD2 -0.08 0.05 -0.09 -0.04 7.28 7.11 3kprI1 PHE 193 HE2 0.13 0.00 -0.24 -0.04 7.38 7.23 3kprI1 PHE 193 HZ 0.21 0.07 -0.21 -0.04 7.32 7.35 3kprI1 ASN 194 H -0.07 0.34 -0.59 -0.55 8.53 7.66 3kprI1 ASN 194 HA -0.04 0.12 0.38 -0.75 4.76 4.47 3kprI1 ASN 194 HB2 -0.07 0.09 0.04 -0.04 2.88 2.91 3kprI1 ASN 194 HB3 -0.05 -0.02 -0.02 -0.04 2.79 2.66 3kprI1 ASN 194 HD21 -0.10 -0.04 0.03 -0.04 7.03 6.88 3kprI1 ASN 194 HD22 -0.07 -0.02 0.03 -0.04 7.74 7.63 3kprI1 ASN 195 H -0.04 0.09 -0.37 -0.55 8.53 7.66 3kprI1 ASN 195 HA -0.03 0.09 0.44 -0.75 4.76 4.51 3kprI1 ASN 195 HB2 -0.04 -0.09 0.02 -0.04 2.88 2.73 3kprI1 ASN 195 HB3 -0.02 0.10 -0.17 -0.04 2.79 2.65 3kprI1 ASN 195 HD21 -0.03 -0.01 -0.00 -0.04 7.03 6.95 3kprI1 ASN 195 HD22 -0.04 0.07 -0.04 -0.04 7.74 7.70 3kprI1 SER 196 H -0.01 0.42 -0.47 -0.55 8.46 7.86 3kprI1 SER 196 HA -0.00 0.10 0.83 -0.75 4.49 4.67 3kprI1 SER 196 HB2 -0.06 0.12 0.04 -0.04 3.95 4.01 3kprI1 SER 196 HB3 -0.03 0.23 0.06 -0.04 3.93 4.14 3kprI1 ILE 197 H -0.01 0.15 0.09 -0.55 8.25 7.93 3kprI1 ILE 197 HA -0.02 0.14 0.68 -0.75 4.18 4.22 3kprI1 ILE 197 HB -0.00 -0.04 0.22 -0.04 1.89 2.02 3kprI1 ILE 197 HG12 -0.01 0.04 -0.02 -0.04 1.49 1.46 3kprI1 ILE 197 HG13 -0.00 -0.03 0.07 -0.04 1.21 1.21 3kprI1 ILE 197 HG23 -0.00 0.01 -0.03 -0.04 0.93 0.86 3kprI1 ILE 197 HD13 0.00 -0.01 0.03 -0.04 0.88 0.86 3kprI1 ILE 198 H -0.04 0.33 0.04 -0.55 8.25 8.03 3kprI1 ILE 198 HA -0.02 0.07 0.44 -0.75 4.18 3.92 3kprI1 ILE 198 HB -0.10 0.00 -0.00 -0.04 1.89 1.75 3kprI1 ILE 198 HG12 -0.03 0.10 0.03 -0.04 1.49 1.54 3kprI1 ILE 198 HG13 0.02 -0.01 -0.19 -0.04 1.21 0.98 3kprI1 ILE 198 HG23 -0.43 0.02 -0.13 -0.04 0.93 0.35 3kprI1 ILE 198 HD13 0.12 -0.02 -0.10 -0.04 0.88 0.84 3kprI1 PRO 199 HA 0.04 0.07 0.53 -0.51 4.44 4.57 3kprI1 PRO 199 HB2 0.08 -0.02 -0.02 -0.04 2.28 2.27 3kprI1 PRO 199 HB3 0.06 0.04 0.09 -0.04 2.02 2.16 3kprI1 PRO 199 HG2 0.13 -0.00 0.07 -0.04 2.03 2.19 3kprI1 PRO 199 HG3 0.08 0.04 0.08 -0.04 2.03 2.19 3kprI1 PRO 199 HD2 0.19 0.08 0.14 -0.04 3.68 4.05 3kprI1 PRO 199 HD3 0.11 0.17 0.16 -0.04 3.65 4.05 3kprI1 GLU 200 H 0.04 0.13 0.15 -0.55 8.60 8.38 3kprI1 GLU 200 HA 0.06 0.18 0.37 -0.75 4.29 4.15 3kprI1 GLU 200 HB2 0.03 -0.02 0.05 -0.04 2.09 2.12 3kprI1 GLU 200 HB3 0.03 0.02 0.13 -0.04 1.99 2.14 3kprI1 GLU 200 HG2 0.03 -0.04 0.10 -0.04 2.34 2.38 3kprI1 GLU 200 HG3 0.02 -0.01 0.04 -0.04 2.34 2.35 3kprI1 ASP 201 H 0.06 -0.00 -0.37 -0.55 8.40 7.53 3kprI1 ASP 201 HA 0.08 0.25 0.83 -0.75 4.63 5.03 3kprI1 ASP 201 HB2 0.05 0.03 0.12 -0.04 2.71 2.87 3kprI1 ASP 201 HB3 0.04 -0.03 -0.02 -0.04 2.70 2.65 3kprI1 THR 202 H 0.09 0.25 -0.39 -0.55 8.28 7.68 3kprI1 THR 202 HA 0.01 0.21 0.36 -0.75 4.39 4.22 3kprI1 THR 202 HB 0.05 0.01 -0.05 -0.04 4.32 4.29 3kprI1 THR 202 HG23 -0.44 -0.03 -0.39 -0.04 1.22 0.32 3kprI1 PHE 203 H -0.00 0.76 0.44 -0.55 8.34 8.98 3kprI1 PHE 203 HA -0.04 0.06 0.59 -0.75 4.62 4.47 3kprI1 PHE 203 HB2 -0.04 0.07 0.08 -0.04 3.15 3.22 3kprI1 PHE 203 HB3 -0.14 0.01 0.22 -0.04 3.06 3.10 3kprI1 PHE 203 HD2 0.02 0.02 -0.03 -0.04 7.28 7.24 3kprI1 PHE 203 HE2 0.14 -0.02 -0.06 -0.04 7.38 7.40 3kprI1 PHE 203 HZ 0.08 -0.05 -0.02 -0.04 7.32 7.29 3kprI1 PHE 204 H -0.00 0.22 0.11 -0.55 8.34 8.11 3kprI1 PHE 204 HA -0.35 0.26 0.94 -0.75 4.62 4.71 3kprI1 PHE 204 HB2 -0.12 -0.01 0.16 -0.04 3.15 3.14 3kprI1 PHE 204 HB3 -0.14 -0.03 0.02 -0.04 3.06 2.87 3kprI1 PHE 204 HD2 -0.07 0.03 -0.05 -0.04 7.28 7.14 3kprI1 PHE 204 HE2 -0.05 0.00 -0.11 -0.04 7.38 7.18 3kprI1 PHE 204 HZ -0.10 -0.02 -0.11 -0.04 7.32 7.05 3kprI1 PRO 205 HA -0.26 0.01 0.52 -0.51 4.44 4.20 3kprI1 PRO 205 HB2 -0.00 -0.01 0.01 -0.04 2.28 2.24 3kprI1 PRO 205 HB3 -0.06 0.03 0.09 -0.04 2.02 2.05 3kprI1 PRO 205 HG2 -0.04 -0.02 0.20 -0.04 2.03 2.12 3kprI1 PRO 205 HG3 0.10 0.02 0.09 -0.04 2.03 2.20 3kprI1 PRO 205 HD2 -0.47 0.37 0.28 -0.04 3.68 3.82 3kprI1 PRO 205 HD3 -1.37 0.10 -0.12 -0.04 3.65 2.22 3kprI1 SER 206 H 0.01 0.13 0.12 -0.55 8.46 8.18 3kprI1 SER 206 HA -0.00 0.16 0.24 -0.75 4.49 4.13 3kprI1 SER 206 HB2 0.01 0.00 0.07 -0.04 3.95 4.00 3kprI1 SER 206 HB3 0.02 0.07 0.08 -0.04 3.93 4.06