============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 24 rings ring int. center anis. iso. TYR 17 0.840 20.322 38.059 23.009 -99.200 -91.000 PHE 18 1.000 16.527 34.115 28.901 -99.200 -91.000 TYR 21 0.840 13.421 30.355 17.288 -99.200 -91.000 PHE 46 1.000 19.092 35.468 34.138 -99.200 -91.000 TYR 58 0.840 20.237 30.730 32.429 -99.200 -91.000 PHE 63 1.000 11.592 30.408 29.394 -99.200 -91.000 HIS 64 0.900 11.916 23.466 34.689 -99.200 -91.000 PHE 70 1.000 3.107 30.897 40.684 -99.200 -91.000 TYR 77 0.840 23.342 24.960 33.188 -99.200 -91.000 HIS 80 0.900 17.946 19.875 29.882 -99.200 -91.000 TYR 89 0.840 28.683 33.278 42.265 -99.200 -91.000 PHE 93 1.000 23.871 32.272 43.688 -99.200 -91.000 PHE 98 1.000 15.118 36.766 50.791 -99.200 -91.000 HIS 102 0.900 9.078 37.664 44.072 -99.200 -91.000 HIS 116 0.900 20.821 31.481 52.962 -99.200 -91.000 PHE 122 1.000 15.432 31.709 33.799 -99.200 -91.000 PHE 123 1.000 10.014 32.983 40.327 -99.200 -91.000 TRP 131 1.040 2.395 33.445 46.557 -99.200 -91.000 TRP6 131 1.020 1.120 34.488 44.872 -99.200 -91.000 HIS 136 0.900 10.985 31.565 45.507 -99.200 -91.000 PHE 139 1.000 17.838 37.147 38.648 -99.200 -91.000 HIS 150 0.900 1.373 38.248 29.441 -99.200 -91.000 TYR 155 0.840 3.381 27.266 22.956 -99.200 -91.000 TYR 166 0.840 3.058 22.541 20.701 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3k2cC1 THR -10 HA -0.00 -0.02 0.23 -0.75 4.39 3.85 3k2cC1 LEU -9 H -0.00 0.15 0.11 -0.55 8.37 8.09 3k2cC1 LEU -9 HA -0.00 0.13 0.55 -0.75 4.35 4.27 3k2cC1 GLU -8 H -0.00 0.04 -0.17 -0.55 8.60 7.93 3k2cC1 GLU -8 HA -0.00 0.13 0.43 -0.75 4.29 4.09 3k2cC1 ALA -7 H -0.00 0.05 -0.31 -0.55 8.40 7.58 3k2cC1 ALA -7 HA -0.00 0.08 0.54 -0.75 4.34 4.21 3k2cC1 ALA -7 HB3 -0.00 0.04 0.07 -0.04 1.41 1.48 3k2cC1 GLN -6 H -0.00 0.25 -0.33 -0.55 8.47 7.85 3k2cC1 GLN -6 HA -0.00 0.06 0.34 -0.75 4.36 4.01 3k2cC1 THR -5 H -0.00 0.19 -0.47 -0.55 8.28 7.45 3k2cC1 THR -5 HA -0.00 0.01 0.62 -0.75 4.39 4.27 3k2cC1 THR -5 HB -0.00 0.06 0.14 -0.04 4.32 4.47 3k2cC1 THR -5 HG23 -0.00 -0.00 -0.14 -0.04 1.22 1.04 3k2cC1 GLN -4 H -0.00 0.07 0.20 -0.55 8.47 8.19 3k2cC1 GLN -4 HA -0.00 0.00 0.44 -0.75 4.36 4.05 3k2cC1 GLN -4 HB2 -0.00 0.00 0.10 -0.04 2.15 2.21 3k2cC1 GLN -4 HB3 -0.00 0.00 0.08 -0.04 2.02 2.06 3k2cC1 GLN -4 HG2 -0.00 0.00 -0.05 -0.04 2.40 2.31 3k2cC1 GLN -4 HG3 -0.00 0.00 0.04 -0.04 2.39 2.39 3k2cC1 GLN -4 HE21 -0.00 -0.05 0.02 -0.04 6.97 6.90 3k2cC1 GLN -4 HE22 -0.00 0.08 0.04 -0.04 7.69 7.77 3k2cC1 GLY -3 H -0.00 0.17 0.14 -0.55 8.43 8.19 3k2cC1 GLY -3 HA2 -0.00 -0.02 0.21 -0.51 4.01 3.69 3k2cC1 GLY -3 HA3 -0.00 0.21 0.75 -0.51 4.01 4.46 3k2cC1 PRO -2 HA -0.01 0.04 0.46 -0.51 4.44 4.42 3k2cC1 PRO -2 HB2 -0.01 0.13 -0.07 -0.04 2.28 2.29 3k2cC1 PRO -2 HB3 -0.01 -0.01 0.09 -0.04 2.02 2.05 3k2cC1 PRO -2 HG2 -0.00 0.04 0.03 -0.04 2.03 2.05 3k2cC1 PRO -2 HG3 -0.00 0.03 0.04 -0.04 2.03 2.06 3k2cC1 PRO -2 HD2 -0.00 0.11 0.18 -0.04 3.68 3.93 3k2cC1 PRO -2 HD3 -0.00 0.08 0.14 -0.04 3.65 3.83 3k2cC1 GLY -1 H -0.01 0.08 0.17 -0.55 8.43 8.12 3k2cC1 GLY -1 HA2 -0.01 0.07 0.68 -0.51 4.01 4.25 3k2cC1 GLY -1 HA3 -0.01 0.02 0.33 -0.51 4.01 3.84 3k2cC1 SER 0 H -0.00 0.07 0.11 -0.55 8.46 8.09 3k2cC1 SER 0 HA -0.01 0.07 0.45 -0.75 4.49 4.25 3k2cC1 SER 0 HB2 -0.00 0.01 0.10 -0.04 3.95 4.01 3k2cC1 SER 0 HB3 -0.00 0.00 0.09 -0.04 3.93 3.98 3k2cC1 MET 1 H -0.00 0.05 0.14 -0.55 8.47 8.11 3k2cC1 MET 1 HA -0.01 0.11 0.41 -0.75 4.52 4.28 3k2cC1 ALA 2 H -0.00 0.54 0.21 -0.55 8.40 8.60 3k2cC1 ALA 2 HA -0.00 0.13 0.28 -0.75 4.34 3.99 3k2cC1 ALA 2 HB3 -0.00 -0.03 0.02 -0.04 1.41 1.36 3k2cC1 GLY 7 HA2 0.02 -0.11 0.32 -0.51 4.01 3.72 3k2cC1 GLY 7 HA3 0.02 -0.02 0.17 -0.51 4.01 3.67 3k2cC1 ASN 8 H 0.02 0.02 0.13 -0.55 8.53 8.15 3k2cC1 ASN 8 HA 0.02 0.10 0.72 -0.75 4.76 4.84 3k2cC1 ASN 8 HB2 0.01 -0.12 0.08 -0.04 2.88 2.82 3k2cC1 ASN 8 HB3 0.01 0.09 0.05 -0.04 2.79 2.89 3k2cC1 ASN 8 HD21 -0.01 0.02 -0.00 -0.04 7.03 6.99 3k2cC1 ASN 8 HD22 -0.01 0.00 -0.05 -0.04 7.74 7.65 3k2cC1 VAL 9 H 0.02 0.48 0.46 -0.55 8.24 8.65 3k2cC1 VAL 9 HA 0.11 0.17 1.12 -0.75 4.13 4.78 3k2cC1 VAL 9 HB -0.02 0.07 0.16 -0.04 2.12 2.28 3k2cC1 VAL 9 HG13 0.06 0.03 -0.10 -0.04 0.97 0.92 3k2cC1 VAL 9 HG23 0.12 -0.02 -0.02 -0.04 0.95 0.99 3k2cC1 TYR 10 H -0.03 0.55 0.36 -0.55 8.29 8.62 3k2cC1 TYR 10 HA -0.14 0.26 1.03 -0.75 4.56 4.95 3k2cC1 TYR 10 HB2 0.02 0.05 -0.01 -0.04 3.06 3.08 3k2cC1 TYR 10 HB3 -0.01 -0.08 -0.18 -0.04 2.98 2.67 3k2cC1 TYR 10 HD2 0.06 -0.04 -0.41 -0.04 7.15 6.73 3k2cC1 TYR 10 HE2 0.06 0.07 -0.41 -0.04 6.85 6.53 3k2cC1 PHE 11 H 0.10 0.58 0.36 -0.55 8.34 8.82 3k2cC1 PHE 11 HA -0.08 0.30 0.88 -0.75 4.62 4.97 3k2cC1 PHE 11 HB2 0.15 -0.10 0.11 -0.04 3.15 3.27 3k2cC1 PHE 11 HB3 0.15 0.03 -0.08 -0.04 3.06 3.13 3k2cC1 PHE 11 HD2 0.13 0.10 0.00 -0.04 7.28 7.46 3k2cC1 PHE 11 HE2 -0.05 0.00 -0.13 -0.04 7.38 7.17 3k2cC1 PHE 11 HZ -0.71 0.01 -0.14 -0.04 7.32 6.44 3k2cC1 ASP 12 H 0.24 0.73 0.26 -0.55 8.40 9.09 3k2cC1 ASP 12 HA 0.23 0.17 0.91 -0.75 4.63 5.19 3k2cC1 ASP 12 HB2 0.28 -0.08 0.17 -0.04 2.71 3.04 3k2cC1 ASP 12 HB3 0.32 0.03 -0.03 -0.04 2.70 2.97 3k2cC1 VAL 13 H 0.12 0.61 0.32 -0.55 8.24 8.74 3k2cC1 VAL 13 HA 0.23 0.29 0.75 -0.75 4.13 4.64 3k2cC1 VAL 13 HB 0.07 -0.03 0.02 -0.04 2.12 2.14 3k2cC1 VAL 13 HG13 0.10 0.01 -0.24 -0.04 0.97 0.80 3k2cC1 VAL 13 HG23 0.28 0.01 -0.21 -0.04 0.95 0.99 3k2cC1 TYR 14 H 0.25 0.61 0.41 -0.55 8.29 9.00 3k2cC1 TYR 14 HA 0.03 0.17 0.98 -0.75 4.56 4.98 3k2cC1 TYR 14 HB2 0.03 -0.05 0.10 -0.04 3.06 3.09 3k2cC1 TYR 14 HB3 0.02 0.34 -0.16 -0.04 2.98 3.13 3k2cC1 TYR 14 HD2 0.04 -0.00 -0.49 -0.04 7.15 6.66 3k2cC1 TYR 14 HE2 0.05 -0.00 -0.12 -0.04 6.85 6.73 3k2cC1 ALA 15 H 0.01 0.60 0.16 -0.55 8.40 8.62 3k2cC1 ALA 15 HA -0.10 0.23 0.95 -0.75 4.34 4.66 3k2cC1 ALA 15 HB3 -0.36 -0.01 0.08 -0.04 1.41 1.08 3k2cC1 ASN 16 H 0.06 0.56 0.26 -0.55 8.53 8.86 3k2cC1 ASN 16 HA 0.04 0.04 0.36 -0.75 4.76 4.45 3k2cC1 ASN 16 HB2 0.10 0.10 0.14 -0.04 2.88 3.17 3k2cC1 ASN 16 HB3 0.03 -0.03 0.26 -0.04 2.79 3.00 3k2cC1 ASN 16 HD21 -0.33 0.57 0.26 -0.04 7.03 7.49 3k2cC1 ASN 16 HD22 -0.13 -0.06 0.05 -0.04 7.74 7.56 3k2cC1 GLU 17 H 0.08 0.11 0.21 -0.55 8.60 8.45 3k2cC1 GLU 17 HA 0.16 0.20 0.73 -0.75 4.29 4.63 3k2cC1 GLU 17 HB2 0.07 -0.00 0.11 -0.04 2.09 2.23 3k2cC1 GLU 17 HB3 0.09 -0.01 0.17 -0.04 1.99 2.20 3k2cC1 GLU 17 HG2 0.03 -0.05 -0.02 -0.04 2.34 2.26 3k2cC1 GLU 17 HG3 0.03 0.01 0.02 -0.04 2.34 2.35 3k2cC1 GLU 18 H 0.13 0.60 -0.11 -0.55 8.60 8.67 3k2cC1 GLU 18 HA 0.07 0.08 0.68 -0.75 4.29 4.37 3k2cC1 GLU 18 HB2 0.08 -0.02 0.06 -0.04 2.09 2.16 3k2cC1 GLU 18 HB3 0.10 0.12 0.18 -0.04 1.99 2.34 3k2cC1 GLU 18 HG2 0.03 -0.09 -0.31 -0.04 2.34 1.92 3k2cC1 GLU 18 HG3 0.01 0.08 -0.14 -0.04 2.34 2.25 3k2cC1 SER 19 H -0.07 0.16 0.19 -0.55 8.46 8.20 3k2cC1 SER 19 HA -1.13 0.11 0.64 -0.75 4.49 3.35 3k2cC1 SER 19 HB2 -0.37 0.04 0.11 -0.04 3.95 3.69 3k2cC1 SER 19 HB3 -0.15 -0.01 0.18 -0.04 3.93 3.91 3k2cC1 LEU 20 H -0.28 0.60 0.44 -0.55 8.37 8.59 3k2cC1 LEU 20 HA -0.04 0.13 0.77 -0.75 4.35 4.45 3k2cC1 LEU 20 HB2 -0.04 0.04 -0.04 -0.04 1.64 1.56 3k2cC1 LEU 20 HB3 -0.01 -0.06 0.00 -0.04 1.64 1.54 3k2cC1 LEU 20 HG -0.07 -0.00 -0.11 -0.04 1.64 1.42 3k2cC1 LEU 20 HD13 -0.06 -0.01 -0.23 -0.04 0.93 0.58 3k2cC1 LEU 20 HD23 0.07 0.01 -0.14 -0.04 0.89 0.78 3k2cC1 GLY 21 H -0.13 0.25 0.18 -0.55 8.43 8.19 3k2cC1 GLY 21 HA2 -0.03 0.03 0.23 -0.51 4.01 3.73 3k2cC1 GLY 21 HA3 -0.01 0.18 0.87 -0.51 4.01 4.55 3k2cC1 ARG 22 H 0.03 0.16 0.19 -0.55 8.46 8.28 3k2cC1 ARG 22 HA 0.15 0.38 1.05 -0.75 4.34 5.17 3k2cC1 ARG 22 HB2 0.08 -0.02 -0.02 -0.04 1.90 1.90 3k2cC1 ARG 22 HB3 0.04 -0.05 0.06 -0.04 1.80 1.81 3k2cC1 ARG 22 HG2 0.10 -0.05 -0.44 -0.04 1.67 1.23 3k2cC1 ARG 22 HG3 0.25 0.09 -0.15 -0.04 1.67 1.81 3k2cC1 ARG 22 HD2 -0.03 -0.02 -0.12 -0.04 3.22 3.00 3k2cC1 ARG 22 HD3 -0.08 -0.01 -0.17 -0.04 3.22 2.91 3k2cC1 ILE 23 H 0.17 0.64 0.39 -0.55 8.25 8.90 3k2cC1 ILE 23 HA 0.03 0.21 1.01 -0.75 4.18 4.68 3k2cC1 ILE 23 HB 0.12 -0.06 0.11 -0.04 1.89 2.01 3k2cC1 ILE 23 HG12 0.04 0.06 -0.06 -0.04 1.49 1.49 3k2cC1 ILE 23 HG13 0.13 0.01 -0.14 -0.04 1.21 1.16 3k2cC1 ILE 23 HG23 -0.03 -0.01 -0.20 -0.04 0.93 0.65 3k2cC1 ILE 23 HD13 0.20 -0.00 -0.15 -0.04 0.88 0.88 3k2cC1 VAL 24 H -0.01 0.59 0.35 -0.55 8.24 8.62 3k2cC1 VAL 24 HA 0.01 0.34 1.07 -0.75 4.13 4.79 3k2cC1 VAL 24 HB -0.01 -0.13 0.13 -0.04 2.12 2.07 3k2cC1 VAL 24 HG13 -0.00 0.01 -0.13 -0.04 0.97 0.81 3k2cC1 VAL 24 HG23 0.03 0.02 -0.22 -0.04 0.95 0.73 3k2cC1 MET 25 H -0.06 0.78 0.40 -0.55 8.47 9.04 3k2cC1 MET 25 HA -0.11 0.17 1.08 -0.75 4.52 4.91 3k2cC1 MET 25 HB2 -0.14 0.01 -0.00 -0.04 2.15 1.98 3k2cC1 MET 25 HB3 -0.20 0.04 -0.14 -0.04 2.03 1.69 3k2cC1 MET 25 HG2 -0.21 -0.01 -0.27 -0.04 2.63 2.10 3k2cC1 MET 25 HG3 -0.18 -0.06 -0.54 -0.04 2.56 1.74 3k2cC1 MET 25 HE3 -0.82 -0.00 -0.28 -0.04 2.10 0.96 3k2cC1 LYS 26 H -0.08 0.50 0.36 -0.55 8.42 8.64 3k2cC1 LYS 26 HA -0.02 0.07 0.87 -0.75 4.32 4.48 3k2cC1 LEU 27 H 0.00 0.21 0.18 -0.55 8.37 8.22 3k2cC1 LEU 27 HA -0.03 0.25 1.08 -0.75 4.35 4.90 3k2cC1 LEU 27 HB2 0.07 0.00 0.07 -0.04 1.64 1.74 3k2cC1 LEU 27 HB3 0.14 0.02 0.09 -0.04 1.64 1.85 3k2cC1 LEU 27 HG 0.07 0.01 -0.07 -0.04 1.64 1.61 3k2cC1 LEU 27 HD13 0.25 0.02 -0.02 -0.04 0.93 1.14 3k2cC1 LEU 27 HD23 0.00 0.00 -0.30 -0.04 0.89 0.56 3k2cC1 GLU 28 H 0.05 0.76 0.23 -0.55 8.60 9.09 3k2cC1 GLU 28 HA 0.00 0.13 0.51 -0.75 4.29 4.18 3k2cC1 GLU 28 HB2 0.02 0.07 0.10 -0.04 2.09 2.23 3k2cC1 GLU 28 HB3 0.00 -0.10 0.13 -0.04 1.99 1.99 3k2cC1 GLU 28 HG2 -0.05 0.01 -0.23 -0.04 2.34 2.03 3k2cC1 GLU 28 HG3 -0.04 0.01 -0.14 -0.04 2.34 2.12 3k2cC1 ASP 29 H 0.02 0.45 -0.01 -0.55 8.40 8.32 3k2cC1 ASP 29 HA 0.04 0.05 0.04 -0.75 4.63 4.00 3k2cC1 ASP 29 HB2 0.02 0.02 0.02 -0.04 2.71 2.73 3k2cC1 ASP 29 HB3 0.02 0.04 -0.01 -0.04 2.70 2.71 3k2cC1 ASP 30 H 0.01 0.06 -0.26 -0.55 8.40 7.66 3k2cC1 ASP 30 HA 0.01 0.14 0.53 -0.75 4.63 4.55 3k2cC1 ASP 30 HB2 0.00 -0.00 0.06 -0.04 2.71 2.73 3k2cC1 ASP 30 HB3 0.00 -0.03 -0.02 -0.04 2.70 2.61 3k2cC1 ILE 31 H 0.01 0.23 -0.26 -0.55 8.25 7.68 3k2cC1 ILE 31 HA 0.01 0.20 0.81 -0.75 4.18 4.44 3k2cC1 ILE 31 HB 0.01 0.02 0.09 -0.04 1.89 1.98 3k2cC1 ILE 31 HG12 0.00 0.08 -0.12 -0.04 1.49 1.41 3k2cC1 ILE 31 HG13 0.00 -0.11 -0.16 -0.04 1.21 0.90 3k2cC1 ILE 31 HG23 0.01 -0.01 -0.09 -0.04 0.93 0.80 3k2cC1 ILE 31 HD13 -0.00 -0.00 -0.06 -0.04 0.88 0.78 3k2cC1 VAL 32 H 0.03 0.54 0.06 -0.55 8.24 8.32 3k2cC1 VAL 32 HA 0.02 0.22 0.82 -0.75 4.13 4.43 3k2cC1 VAL 32 HB 0.06 -0.18 0.14 -0.04 2.12 2.10 3k2cC1 VAL 32 HG13 0.02 0.02 -0.10 -0.04 0.97 0.87 3k2cC1 VAL 32 HG23 0.10 0.01 0.14 -0.04 0.95 1.16 3k2cC1 PRO 33 HA 0.03 0.04 0.34 -0.51 4.44 4.34 3k2cC1 PRO 33 HB2 0.00 0.01 -0.01 -0.04 2.28 2.25 3k2cC1 PRO 33 HB3 0.01 0.19 0.13 -0.04 2.02 2.31 3k2cC1 PRO 33 HG2 -0.01 -0.03 0.07 -0.04 2.03 2.02 3k2cC1 PRO 33 HG3 -0.00 0.11 0.02 -0.04 2.03 2.12 3k2cC1 PRO 33 HD2 0.00 0.16 -0.02 -0.04 3.68 3.77 3k2cC1 PRO 33 HD3 0.01 0.21 -0.44 -0.04 3.65 3.38 3k2cC1 LYS 34 H 0.01 0.17 -0.11 -0.55 8.42 7.93 3k2cC1 LYS 34 HA 0.03 0.12 0.34 -0.75 4.32 4.05 3k2cC1 THR 35 H 0.06 0.07 -0.26 -0.55 8.28 7.61 3k2cC1 THR 35 HA 0.17 0.12 0.36 -0.75 4.39 4.29 3k2cC1 THR 35 HB 0.03 0.05 0.07 -0.04 4.32 4.44 3k2cC1 THR 35 HG23 -0.29 0.01 -0.09 -0.04 1.22 0.82 3k2cC1 ALA 36 H 0.03 0.56 -0.06 -0.55 8.40 8.38 3k2cC1 ALA 36 HA 0.09 0.03 0.41 -0.75 4.34 4.11 3k2cC1 ALA 36 HB3 0.08 0.02 -0.02 -0.04 1.41 1.45 3k2cC1 LYS 37 H 0.03 0.52 -0.19 -0.55 8.42 8.23 3k2cC1 LYS 37 HA 0.01 0.02 0.40 -0.75 4.32 4.00 3k2cC1 LYS 37 HB2 0.02 0.03 0.12 -0.04 1.87 2.00 3k2cC1 LYS 37 HB3 0.06 0.09 0.16 -0.04 1.79 2.05 3k2cC1 LYS 37 HG2 -0.07 0.00 -0.29 -0.04 1.46 1.07 3k2cC1 LYS 37 HG3 -0.03 -0.04 -0.00 -0.04 1.46 1.35 3k2cC1 LYS 37 HD2 0.02 -0.00 -0.01 -0.04 1.69 1.65 3k2cC1 LYS 37 HD3 0.09 -0.01 -0.03 -0.04 1.68 1.69 3k2cC1 LYS 37 HE2 0.03 0.00 -0.03 -0.04 2.99 2.96 3k2cC1 LYS 37 HE3 -0.02 0.01 -0.05 -0.04 2.99 2.88 3k2cC1 ASN 38 H -0.03 0.50 -0.15 -0.55 8.53 8.31 3k2cC1 ASN 38 HA -0.28 -0.02 0.55 -0.75 4.76 4.27 3k2cC1 ASN 38 HB2 -0.26 0.05 0.17 -0.04 2.88 2.80 3k2cC1 ASN 38 HB3 0.01 0.16 0.17 -0.04 2.79 3.08 3k2cC1 ASN 38 HD21 0.28 0.27 0.12 -0.04 7.03 7.65 3k2cC1 ASN 38 HD22 0.28 -0.03 -0.04 -0.04 7.74 7.90 3k2cC1 PHE 39 H 0.09 0.44 -0.23 -0.55 8.34 8.09 3k2cC1 PHE 39 HA 0.09 0.03 0.26 -0.75 4.62 4.25 3k2cC1 PHE 39 HB2 -0.23 0.04 0.05 -0.04 3.15 2.97 3k2cC1 PHE 39 HB3 0.06 0.07 0.12 -0.04 3.06 3.27 3k2cC1 PHE 39 HD2 0.18 0.05 -0.17 -0.04 7.28 7.31 3k2cC1 PHE 39 HE2 -0.65 -0.02 -0.15 -0.04 7.38 6.53 3k2cC1 PHE 39 HZ -0.49 -0.03 -0.16 -0.04 7.32 6.59 3k2cC1 ARG 40 H 0.12 0.69 -0.01 -0.55 8.46 8.72 3k2cC1 ARG 40 HA 0.04 -0.02 0.33 -0.75 4.34 3.94 3k2cC1 ARG 40 HB2 0.09 0.01 0.08 -0.04 1.90 2.04 3k2cC1 ARG 40 HB3 0.01 0.05 0.11 -0.04 1.80 1.93 3k2cC1 ARG 40 HG2 -0.00 -0.03 -0.16 -0.04 1.67 1.44 3k2cC1 ARG 40 HG3 0.03 -0.04 0.01 -0.04 1.67 1.64 3k2cC1 ARG 40 HD2 0.02 -0.04 -0.01 -0.04 3.22 3.15 3k2cC1 ARG 40 HD3 0.02 -0.02 0.01 -0.04 3.22 3.19 3k2cC1 THR 41 H -0.08 0.60 -0.14 -0.55 8.28 8.11 3k2cC1 THR 41 HA -0.10 0.01 0.38 -0.75 4.39 3.92 3k2cC1 THR 41 HB -0.18 0.06 0.20 -0.04 4.32 4.35 3k2cC1 THR 41 HG23 -0.14 -0.01 -0.02 -0.04 1.22 1.00 3k2cC1 LEU 42 H -0.24 0.59 -0.05 -0.55 8.37 8.12 3k2cC1 LEU 42 HA -0.43 0.08 0.50 -0.75 4.35 3.74 3k2cC1 LEU 42 HB2 -0.57 0.13 0.17 -0.04 1.64 1.33 3k2cC1 LEU 42 HB3 -1.41 -0.17 0.06 -0.04 1.64 0.09 3k2cC1 LEU 42 HG -0.27 0.06 0.17 -0.04 1.64 1.56 3k2cC1 LEU 42 HD13 -0.08 -0.02 0.04 -0.04 0.93 0.82 3k2cC1 LEU 42 HD23 -0.38 0.01 0.11 -0.04 0.89 0.58 3k2cC1 CYS 43 H -0.26 0.47 -0.27 -0.55 8.50 7.89 3k2cC1 CYS 43 HA -0.05 -0.09 0.62 -0.75 4.58 4.31 3k2cC1 CYS 43 HB2 -0.09 0.27 0.14 -0.04 2.97 3.25 3k2cC1 CYS 43 HB3 -0.07 -0.14 -0.01 -0.04 2.97 2.71 3k2cC1 GLU 44 H -0.14 0.42 -0.19 -0.55 8.60 8.15 3k2cC1 GLU 44 HA -0.07 0.07 0.64 -0.75 4.29 4.17 3k2cC1 GLU 44 HB2 -0.08 0.09 0.16 -0.04 2.09 2.22 3k2cC1 GLU 44 HB3 -0.05 -0.06 0.11 -0.04 1.99 1.94 3k2cC1 GLU 44 HG2 -0.03 -0.19 -0.02 -0.04 2.34 2.07 3k2cC1 GLU 44 HG3 -0.05 0.24 0.01 -0.04 2.34 2.50 3k2cC1 ARG 45 H -0.19 0.19 -0.17 -0.55 8.46 7.74 3k2cC1 ARG 45 HA -0.11 0.04 0.36 -0.75 4.34 3.87 3k2cC1 ARG 45 HB2 -0.27 -0.03 -0.03 -0.04 1.90 1.53 3k2cC1 ARG 45 HB3 -0.18 0.02 -0.11 -0.04 1.80 1.49 3k2cC1 ARG 45 HG2 -0.13 -0.06 -0.03 -0.04 1.67 1.41 3k2cC1 ARG 45 HG3 -0.20 -0.02 -0.11 -0.04 1.67 1.30 3k2cC1 ARG 45 HD2 -0.17 0.21 0.04 -0.04 3.22 3.26 3k2cC1 ARG 45 HD3 -0.11 -0.06 0.02 -0.04 3.22 3.03 3k2cC1 PRO 46 HA -0.06 0.10 0.63 -0.51 4.44 4.60 3k2cC1 PRO 46 HB2 -0.05 0.14 -0.03 -0.04 2.28 2.30 3k2cC1 PRO 46 HB3 -0.04 0.00 0.13 -0.04 2.02 2.07 3k2cC1 PRO 46 HG2 -0.06 0.03 0.03 -0.04 2.03 1.99 3k2cC1 PRO 46 HG3 -0.05 0.02 0.07 -0.04 2.03 2.03 3k2cC1 PRO 46 HD2 -0.09 0.07 0.17 -0.04 3.68 3.79 3k2cC1 PRO 46 HD3 -0.07 0.16 0.15 -0.04 3.65 3.85 3k2cC1 LYS 47 H -0.05 0.09 0.14 -0.55 8.42 8.05 3k2cC1 LYS 47 HA -0.05 0.23 0.41 -0.75 4.32 4.15 3k2cC1 LYS 47 HB2 -0.03 -0.02 0.09 -0.04 1.87 1.87 3k2cC1 LYS 47 HB3 -0.02 -0.04 0.09 -0.04 1.79 1.78 3k2cC1 LYS 47 HG2 -0.00 -0.02 -0.14 -0.04 1.46 1.25 3k2cC1 LYS 47 HG3 -0.01 0.16 0.09 -0.04 1.46 1.67 3k2cC1 LYS 47 HD2 -0.02 0.02 0.01 -0.04 1.69 1.66 3k2cC1 LYS 47 HD3 -0.02 -0.01 -0.06 -0.04 1.68 1.55 3k2cC1 LYS 47 HE2 -0.02 -0.03 0.00 -0.04 2.99 2.91 3k2cC1 LYS 47 HE3 -0.01 -0.01 -0.02 -0.04 2.99 2.90 3k2cC1 GLY 48 H -0.00 0.28 0.16 -0.55 8.43 8.31 3k2cC1 GLY 48 HA2 0.09 0.04 0.40 -0.51 4.01 4.03 3k2cC1 GLY 48 HA3 0.03 0.12 0.67 -0.51 4.01 4.32 3k2cC1 GLU 49 H -0.12 0.59 -0.33 -0.55 8.60 8.20 3k2cC1 GLU 49 HA -0.02 0.15 0.87 -0.75 4.29 4.53 3k2cC1 GLU 49 HB2 -0.12 0.11 -0.03 -0.04 2.09 2.01 3k2cC1 GLU 49 HB3 -0.11 -0.06 0.12 -0.04 1.99 1.90 3k2cC1 GLU 49 HG2 -0.01 0.00 -0.13 -0.04 2.34 2.17 3k2cC1 GLU 49 HG3 -0.03 0.03 -0.31 -0.04 2.34 1.99 3k2cC1 GLY 50 H -0.41 0.12 -0.05 -0.55 8.43 7.54 3k2cC1 GLY 50 HA2 -1.24 0.06 0.34 -0.51 4.01 2.65 3k2cC1 GLY 50 HA3 -0.58 0.21 0.49 -0.51 4.01 3.62 3k2cC1 TYR 51 H -0.46 0.55 0.13 -0.55 8.29 7.95 3k2cC1 TYR 51 HA -0.12 0.00 0.25 -0.75 4.56 3.94 3k2cC1 TYR 51 HB2 -0.19 0.12 0.02 -0.04 3.06 2.97 3k2cC1 TYR 51 HB3 -0.29 -0.07 -0.01 -0.04 2.98 2.57 3k2cC1 TYR 51 HD2 -0.12 -0.03 -0.13 -0.04 7.15 6.83 3k2cC1 TYR 51 HE2 -0.48 0.09 0.04 -0.04 6.85 6.45 3k2cC1 LYS 52 H -0.10 0.19 -0.27 -0.55 8.42 7.69 3k2cC1 LYS 52 HA -0.04 0.00 0.28 -0.75 4.32 3.80 3k2cC1 LYS 52 HB2 -0.06 0.00 0.03 -0.04 1.87 1.80 3k2cC1 LYS 52 HB3 -0.07 0.00 -0.04 -0.04 1.79 1.64 3k2cC1 LYS 52 HG2 -0.03 0.00 -0.10 -0.04 1.46 1.29 3k2cC1 LYS 52 HG3 -0.03 -0.05 0.01 -0.04 1.46 1.35 3k2cC1 LYS 52 HD2 -0.04 -0.22 0.06 -0.04 1.69 1.46 3k2cC1 LYS 52 HD3 -0.02 0.02 0.06 -0.04 1.68 1.69 3k2cC1 LYS 52 HE2 -0.02 -0.01 0.10 -0.04 2.99 3.01 3k2cC1 LYS 52 HE3 -0.04 0.20 0.05 -0.04 2.99 3.16 3k2cC1 GLY 53 H -0.03 0.81 0.39 -0.55 8.43 9.05 3k2cC1 GLY 53 HA2 -0.03 0.00 0.33 -0.51 4.01 3.81 3k2cC1 GLY 53 HA3 -0.01 0.02 0.55 -0.51 4.01 4.06 3k2cC1 SER 54 H -0.01 0.56 -0.05 -0.55 8.46 8.41 3k2cC1 SER 54 HA 0.09 0.18 0.64 -0.75 4.49 4.65 3k2cC1 SER 54 HB2 0.18 -0.15 -0.02 -0.04 3.95 3.92 3k2cC1 SER 54 HB3 0.18 0.12 -0.06 -0.04 3.93 4.13 3k2cC1 THR 55 H 0.07 0.08 0.14 -0.55 8.28 8.01 3k2cC1 THR 55 HA -0.02 0.29 1.08 -0.75 4.39 4.99 3k2cC1 THR 55 HB 0.07 0.14 0.06 -0.04 4.32 4.54 3k2cC1 THR 55 HG23 -0.00 0.00 -0.20 -0.04 1.22 0.98 3k2cC1 PHE 56 H 0.19 0.62 0.27 -0.55 8.34 8.87 3k2cC1 PHE 56 HA -0.09 0.09 0.85 -0.75 4.62 4.72 3k2cC1 PHE 56 HB2 -0.02 0.02 0.14 -0.04 3.15 3.25 3k2cC1 PHE 56 HB3 -0.06 0.01 -0.02 -0.04 3.06 2.95 3k2cC1 PHE 56 HD2 -0.04 0.04 -0.32 -0.04 7.28 6.92 3k2cC1 PHE 56 HE2 0.17 -0.00 -0.23 -0.04 7.38 7.28 3k2cC1 PHE 56 HZ 0.38 -0.02 -0.17 -0.04 7.32 7.47 3k2cC1 HIS 57 H -0.17 0.24 0.19 -0.55 8.41 8.12 3k2cC1 HIS 57 HA 0.06 0.21 0.76 -0.75 4.63 4.91 3k2cC1 HIS 57 HB2 0.04 0.13 0.06 -0.04 3.26 3.44 3k2cC1 HIS 57 HB3 0.03 -0.06 -0.12 -0.04 3.20 3.01 3k2cC1 HIS 57 HD2 0.01 0.12 -0.42 -0.04 6.97 6.64 3k2cC1 HIS 57 HE1 -0.06 0.00 -0.17 -0.04 7.75 7.47 3k2cC1 ARG 58 H -0.31 0.25 0.02 -0.55 8.46 7.88 3k2cC1 ARG 58 HA -0.03 0.49 0.85 -0.75 4.34 4.89 3k2cC1 ARG 58 HB2 -0.11 0.07 -0.20 -0.04 1.90 1.62 3k2cC1 ARG 58 HB3 -0.39 -0.13 0.06 -0.04 1.80 1.30 3k2cC1 ARG 58 HG2 -0.08 -0.07 -0.21 -0.04 1.67 1.26 3k2cC1 ARG 58 HG3 -0.01 0.11 0.02 -0.04 1.67 1.75 3k2cC1 ARG 58 HD2 0.05 0.04 -0.07 -0.04 3.22 3.20 3k2cC1 ARG 58 HD3 -0.06 -0.08 -0.08 -0.04 3.22 2.95 3k2cC1 ILE 59 H 0.00 0.57 0.09 -0.55 8.25 8.36 3k2cC1 ILE 59 HA -0.03 0.09 0.97 -0.75 4.18 4.46 3k2cC1 ILE 59 HB 0.04 0.05 -0.00 -0.04 1.89 1.94 3k2cC1 ILE 59 HG12 0.02 -0.06 -0.31 -0.04 1.49 1.10 3k2cC1 ILE 59 HG13 0.04 -0.02 -0.51 -0.04 1.21 0.68 3k2cC1 ILE 59 HG23 0.01 0.03 -0.23 -0.04 0.93 0.71 3k2cC1 ILE 59 HD13 0.06 0.05 -0.19 -0.04 0.88 0.76 3k2cC1 ILE 60 H -0.01 0.55 0.21 -0.55 8.25 8.46 3k2cC1 ILE 60 HA 0.07 0.35 0.95 -0.75 4.18 4.79 3k2cC1 ILE 60 HB 0.16 -0.15 0.20 -0.04 1.89 2.05 3k2cC1 ILE 60 HG12 0.09 0.14 -0.14 -0.04 1.49 1.54 3k2cC1 ILE 60 HG13 0.04 -0.14 -0.30 -0.04 1.21 0.77 3k2cC1 ILE 60 HG23 0.24 0.03 -0.05 -0.04 0.93 1.11 3k2cC1 ILE 60 HD13 0.20 0.01 -0.10 -0.04 0.88 0.95 3k2cC1 PRO 61 HA 0.06 -0.02 0.33 -0.51 4.44 4.30 3k2cC1 PRO 61 HB2 0.04 0.00 -0.04 -0.04 2.28 2.23 3k2cC1 PRO 61 HB3 0.03 0.04 0.01 -0.04 2.02 2.06 3k2cC1 PRO 61 HG2 0.02 0.03 -0.14 -0.04 2.03 1.90 3k2cC1 PRO 61 HG3 0.02 0.34 -0.04 -0.04 2.03 2.31 3k2cC1 PRO 61 HD2 0.05 0.05 -0.08 -0.04 3.68 3.65 3k2cC1 PRO 61 HD3 0.04 0.18 0.01 -0.04 3.65 3.84 3k2cC1 GLY 62 H 0.10 0.11 0.10 -0.55 8.43 8.19 3k2cC1 GLY 62 HA2 0.11 0.02 0.31 -0.51 4.01 3.94 3k2cC1 GLY 62 HA3 0.10 0.11 0.47 -0.51 4.01 4.18 3k2cC1 PHE 63 H 0.22 0.46 -0.35 -0.55 8.34 8.11 3k2cC1 PHE 63 HA 0.12 0.14 0.88 -0.75 4.62 5.00 3k2cC1 PHE 63 HB2 0.09 0.03 -0.17 -0.04 3.15 3.06 3k2cC1 PHE 63 HB3 0.04 0.09 0.12 -0.04 3.06 3.28 3k2cC1 PHE 63 HD2 0.08 0.01 -0.04 -0.04 7.28 7.29 3k2cC1 PHE 63 HE2 -0.07 -0.02 -0.09 -0.04 7.38 7.16 3k2cC1 PHE 63 HZ -0.03 -0.00 -0.10 -0.04 7.32 7.14 3k2cC1 MET 64 H -0.08 0.47 0.26 -0.55 8.47 8.57 3k2cC1 MET 64 HA -0.08 0.06 0.61 -0.75 4.52 4.36 3k2cC1 MET 64 HB2 -0.10 0.03 -0.08 -0.04 2.15 1.96 3k2cC1 MET 64 HB3 -0.41 0.04 -0.21 -0.04 2.03 1.41 3k2cC1 MET 64 HG2 -1.51 0.01 -0.22 -0.04 2.63 0.87 3k2cC1 MET 64 HG3 -1.45 -0.06 -0.15 -0.04 2.56 0.86 3k2cC1 MET 64 HE3 -0.29 -0.01 -0.21 -0.04 2.10 1.56 3k2cC1 VAL 65 H -0.01 0.54 0.31 -0.55 8.24 8.54 3k2cC1 VAL 65 HA -0.05 0.24 0.97 -0.75 4.13 4.53 3k2cC1 VAL 65 HB -0.10 0.05 0.02 -0.04 2.12 2.05 3k2cC1 VAL 65 HG13 -0.08 -0.01 -0.23 -0.04 0.97 0.62 3k2cC1 VAL 65 HG23 -0.10 0.01 -0.02 -0.04 0.95 0.80 3k2cC1 GLN 66 H -0.02 0.67 0.36 -0.55 8.47 8.93 3k2cC1 GLN 66 HA -0.03 0.23 1.23 -0.75 4.36 5.03 3k2cC1 GLN 66 HB2 -0.15 -0.04 -0.13 -0.04 2.15 1.78 3k2cC1 GLN 66 HB3 -0.30 0.00 0.12 -0.04 2.02 1.80 3k2cC1 GLN 66 HG2 -0.18 -0.06 -0.13 -0.04 2.40 1.99 3k2cC1 GLN 66 HG3 -0.03 0.14 0.02 -0.04 2.39 2.48 3k2cC1 GLN 66 HE21 0.12 0.07 -0.06 -0.04 6.97 7.06 3k2cC1 GLN 66 HE22 0.18 -0.06 -0.08 -0.04 7.69 7.69 3k2cC1 GLY 67 H -0.70 0.66 0.41 -0.55 8.43 8.26 3k2cC1 GLY 67 HA2 -0.22 0.02 0.80 -0.51 4.01 4.11 3k2cC1 GLY 67 HA3 -0.79 0.10 0.45 -0.51 4.01 3.25 3k2cC1 GLY 68 H -0.27 0.30 0.15 -0.55 8.43 8.06 3k2cC1 GLY 68 HA2 0.27 0.08 0.29 -0.51 4.01 4.14 3k2cC1 GLY 68 HA3 0.18 0.27 0.66 -0.51 4.01 4.61 3k2cC1 ASP 69 H 0.05 0.16 -0.24 -0.55 8.40 7.83 3k2cC1 ASP 69 HA -0.07 0.16 0.56 -0.75 4.63 4.52 3k2cC1 ASP 69 HB2 -0.13 0.22 -0.07 -0.04 2.71 2.69 3k2cC1 ASP 69 HB3 -0.26 0.05 0.13 -0.04 2.70 2.59 3k2cC1 TYR 70 H -0.11 0.37 0.06 -0.55 8.29 8.06 3k2cC1 TYR 70 HA -0.01 0.13 0.38 -0.75 4.56 4.31 3k2cC1 TYR 70 HB2 0.04 0.12 0.03 -0.04 3.06 3.21 3k2cC1 TYR 70 HB3 0.09 -0.05 -0.17 -0.04 2.98 2.81 3k2cC1 TYR 70 HD2 0.03 0.12 -0.18 -0.04 7.15 7.08 3k2cC1 TYR 70 HE2 -0.06 0.09 -0.02 -0.04 6.85 6.82 3k2cC1 THR 71 H -0.52 -0.21 -0.12 -0.55 8.28 6.88 3k2cC1 THR 71 HA -0.21 0.38 0.93 -0.75 4.39 4.73 3k2cC1 THR 71 HB -0.19 0.13 0.06 -0.04 4.32 4.27 3k2cC1 THR 71 HG23 -0.53 0.05 -0.08 -0.04 1.22 0.61 3k2cC1 ALA 72 H -0.41 -0.25 -0.04 -0.55 8.40 7.15 3k2cC1 ALA 72 HA -0.16 0.37 0.84 -0.75 4.34 4.64 3k2cC1 ALA 72 HB3 -0.14 -0.02 -0.04 -0.04 1.41 1.18 3k2cC1 HIS 73 H -0.52 0.10 0.01 -0.55 8.41 7.46 3k2cC1 HIS 73 HA -0.11 0.07 0.40 -0.75 4.63 4.24 3k2cC1 HIS 73 HB2 -0.03 0.16 -0.03 -0.04 3.26 3.32 3k2cC1 HIS 73 HB3 -0.01 -0.02 0.15 -0.04 3.20 3.28 3k2cC1 HIS 73 HD2 -0.02 0.07 -0.35 -0.04 6.97 6.62 3k2cC1 HIS 73 HE1 0.05 0.09 -0.04 -0.04 7.75 7.81 3k2cC1 ASN 74 H -0.24 -0.27 -0.34 -0.55 8.53 7.13 3k2cC1 ASN 74 HA -0.14 0.29 0.79 -0.75 4.76 4.94 3k2cC1 ASN 74 HB2 -0.03 0.04 0.13 -0.04 2.88 2.98 3k2cC1 ASN 74 HB3 -0.02 0.15 -0.10 -0.04 2.79 2.78 3k2cC1 ASN 74 HD21 -0.04 -0.03 -0.04 -0.04 7.03 6.88 3k2cC1 ASN 74 HD22 -0.02 0.06 -0.02 -0.04 7.74 7.72 3k2cC1 GLY 75 H -0.55 -0.12 0.02 -0.55 8.43 7.23 3k2cC1 GLY 75 HA2 -0.21 -0.00 0.25 -0.51 4.01 3.53 3k2cC1 GLY 75 HA3 -0.06 0.28 0.63 -0.51 4.01 4.35 3k2cC1 THR 76 H -0.13 -0.05 -0.20 -0.55 8.28 7.35 3k2cC1 THR 76 HA -0.03 0.27 0.72 -0.75 4.39 4.59 3k2cC1 THR 76 HB -0.04 0.05 0.06 -0.04 4.32 4.35 3k2cC1 THR 76 HG23 -0.03 0.03 -0.10 -0.04 1.22 1.09 3k2cC1 GLY 77 H -0.14 -0.22 -0.14 -0.55 8.43 7.39 3k2cC1 GLY 77 HA2 -0.10 0.41 0.83 -0.51 4.01 4.64 3k2cC1 GLY 77 HA3 -0.17 -0.18 0.29 -0.51 4.01 3.45 3k2cC1 GLY 78 H -0.30 0.01 0.14 -0.55 8.43 7.73 3k2cC1 GLY 78 HA2 -0.63 -0.05 0.44 -0.51 4.01 3.27 3k2cC1 GLY 78 HA3 -0.12 0.12 0.72 -0.51 4.01 4.22 3k2cC1 ARG 79 H -0.02 0.25 0.09 -0.55 8.46 8.23 3k2cC1 ARG 79 HA 0.03 0.23 0.76 -0.75 4.34 4.61 3k2cC1 ARG 79 HB2 -0.10 -0.04 -0.43 -0.04 1.90 1.29 3k2cC1 ARG 79 HB3 0.06 -0.01 -0.06 -0.04 1.80 1.75 3k2cC1 ARG 79 HG2 0.04 0.21 -0.20 -0.04 1.67 1.68 3k2cC1 ARG 79 HG3 0.03 0.01 -0.11 -0.04 1.67 1.56 3k2cC1 ARG 79 HD2 -0.02 -0.04 -0.08 -0.04 3.22 3.04 3k2cC1 ARG 79 HD3 0.01 -0.00 -0.09 -0.04 3.22 3.10 3k2cC1 SER 80 H 0.14 0.45 0.15 -0.55 8.46 8.66 3k2cC1 SER 80 HA 0.09 0.12 0.56 -0.75 4.49 4.50 3k2cC1 SER 80 HB2 0.14 -0.10 0.11 -0.04 3.95 4.05 3k2cC1 SER 80 HB3 0.45 0.14 0.10 -0.04 3.93 4.57 3k2cC1 ILE 81 H -0.33 0.13 0.17 -0.55 8.25 7.66 3k2cC1 ILE 81 HA -0.18 0.17 0.57 -0.75 4.18 4.00 3k2cC1 ILE 81 HB -0.33 0.02 0.13 -0.04 1.89 1.67 3k2cC1 ILE 81 HG12 -0.93 -0.07 0.11 -0.04 1.49 0.56 3k2cC1 ILE 81 HG13 -1.55 0.03 -0.24 -0.04 1.21 -0.60 3k2cC1 ILE 81 HG23 -0.25 0.02 0.09 -0.04 0.93 0.75 3k2cC1 ILE 81 HD13 -0.38 0.01 -0.08 -0.04 0.88 0.39 3k2cC1 TYR 82 H -0.23 0.08 -0.38 -0.55 8.29 7.21 3k2cC1 TYR 82 HA -0.06 0.16 0.68 -0.75 4.56 4.58 3k2cC1 TYR 82 HB2 -0.06 0.08 -0.11 -0.04 3.06 2.92 3k2cC1 TYR 82 HB3 -0.06 -0.00 0.10 -0.04 2.98 2.98 3k2cC1 TYR 82 HD2 -0.61 0.06 -0.06 -0.04 7.15 6.49 3k2cC1 TYR 82 HE2 -0.57 0.02 -0.04 -0.04 6.85 6.22 3k2cC1 GLY 83 H 0.02 0.27 -0.43 -0.55 8.43 7.75 3k2cC1 GLY 83 HA2 0.04 0.02 0.26 -0.51 4.01 3.82 3k2cC1 GLY 83 HA3 0.08 0.17 0.68 -0.51 4.01 4.43 3k2cC1 GLU 84 H 0.05 0.11 0.09 -0.55 8.60 8.31 3k2cC1 GLU 84 HA 0.05 0.02 0.36 -0.75 4.29 3.96 3k2cC1 LYS 85 H 0.11 0.09 -0.07 -0.55 8.42 7.99 3k2cC1 LYS 85 HA 0.17 0.46 0.90 -0.75 4.32 5.09 3k2cC1 PHE 86 H -0.03 0.45 0.19 -0.55 8.34 8.40 3k2cC1 PHE 86 HA 0.03 0.17 0.45 -0.75 4.62 4.51 3k2cC1 PHE 86 HB2 -0.05 0.01 0.11 -0.04 3.15 3.17 3k2cC1 PHE 86 HB3 0.12 0.04 -0.10 -0.04 3.06 3.09 3k2cC1 PHE 86 HD2 0.07 0.08 -0.14 -0.04 7.28 7.25 3k2cC1 PHE 86 HE2 0.07 0.05 -0.11 -0.04 7.38 7.35 3k2cC1 PHE 86 HZ 0.04 -0.03 -0.04 -0.04 7.32 7.25 3k2cC1 PRO 87 HA 0.19 -0.01 0.45 -0.51 4.44 4.56 3k2cC1 PRO 87 HB2 0.03 0.03 -0.15 -0.04 2.28 2.14 3k2cC1 PRO 87 HB3 -0.15 0.05 0.04 -0.04 2.02 1.92 3k2cC1 PRO 87 HG2 -0.05 0.05 0.04 -0.04 2.03 2.03 3k2cC1 PRO 87 HG3 -0.10 0.07 0.05 -0.04 2.03 2.02 3k2cC1 PRO 87 HD2 0.12 0.07 0.14 -0.04 3.68 3.98 3k2cC1 PRO 87 HD3 0.09 0.19 0.17 -0.04 3.65 4.06 3k2cC1 ASP 88 H 0.49 0.06 0.18 -0.55 8.40 8.59 3k2cC1 ASP 88 HA -0.12 0.01 0.58 -0.75 4.63 4.35 3k2cC1 ASP 88 HB2 -0.18 0.05 0.11 -0.04 2.71 2.65 3k2cC1 ASP 88 HB3 -0.52 0.03 -0.07 -0.04 2.70 2.10 3k2cC1 GLU 89 H -0.08 0.08 0.21 -0.55 8.60 8.27 3k2cC1 GLU 89 HA -0.02 0.10 0.22 -0.75 4.29 3.84 3k2cC1 GLU 89 HB2 0.05 -0.01 0.17 -0.04 2.09 2.27 3k2cC1 GLU 89 HB3 -0.03 -0.02 0.16 -0.04 1.99 2.06 3k2cC1 GLU 89 HG2 -0.02 0.10 -0.00 -0.04 2.34 2.39 3k2cC1 GLU 89 HG3 -0.00 0.07 0.07 -0.04 2.34 2.43 3k2cC1 ASN 90 H -0.25 0.22 0.12 -0.55 8.53 8.07 3k2cC1 ASN 90 HA -0.28 0.15 0.26 -0.75 4.76 4.13 3k2cC1 ASN 90 HB2 -0.04 -0.08 0.19 -0.04 2.88 2.90 3k2cC1 ASN 90 HB3 -0.06 0.30 0.15 -0.04 2.79 3.14 3k2cC1 ASN 90 HD21 -0.01 0.34 0.02 -0.04 7.03 7.34 3k2cC1 ASN 90 HD22 -0.02 0.07 -0.05 -0.04 7.74 7.70 3k2cC1 PHE 91 H 0.02 0.22 0.09 -0.55 8.34 8.12 3k2cC1 PHE 91 HA 0.03 0.19 0.92 -0.75 4.62 5.00 3k2cC1 PHE 91 HB2 0.03 0.06 0.10 -0.04 3.15 3.29 3k2cC1 PHE 91 HB3 0.04 -0.06 0.21 -0.04 3.06 3.21 3k2cC1 PHE 91 HD2 0.04 0.07 -0.12 -0.04 7.28 7.22 3k2cC1 PHE 91 HE2 -0.02 -0.03 -0.39 -0.04 7.38 6.91 3k2cC1 PHE 91 HZ -0.10 -0.03 -0.19 -0.04 7.32 6.95 3k2cC1 GLU 92 H 0.04 0.10 -0.13 -0.55 8.60 8.06 3k2cC1 GLU 92 HA 0.06 0.07 0.33 -0.75 4.29 4.00 3k2cC1 GLU 92 HB2 0.02 -0.02 0.06 -0.04 2.09 2.10 3k2cC1 GLU 92 HB3 0.02 0.02 -0.01 -0.04 1.99 1.98 3k2cC1 GLU 92 HG2 0.03 0.01 0.05 -0.04 2.34 2.39 3k2cC1 GLU 92 HG3 0.01 -0.05 0.06 -0.04 2.34 2.33 3k2cC1 LEU 93 H 0.03 0.05 -0.12 -0.55 8.37 7.79 3k2cC1 LEU 93 HA -0.01 0.13 0.67 -0.75 4.35 4.38 3k2cC1 LEU 93 HB2 -0.04 0.06 0.03 -0.04 1.64 1.65 3k2cC1 LEU 93 HB3 -0.07 0.02 -0.00 -0.04 1.64 1.54 3k2cC1 LEU 93 HG -0.00 -0.07 -0.06 -0.04 1.64 1.47 3k2cC1 LEU 93 HD13 -0.03 0.02 -0.10 -0.04 0.93 0.78 3k2cC1 LEU 93 HD23 -0.02 0.02 -0.08 -0.04 0.89 0.78 3k2cC1 LYS 94 H -0.04 0.14 0.19 -0.55 8.42 8.16 3k2cC1 LYS 94 HA -0.01 0.24 1.00 -0.75 4.32 4.79 3k2cC1 LYS 94 HB2 0.01 -0.02 -0.05 -0.04 1.87 1.77 3k2cC1 LYS 94 HB3 0.05 -0.05 0.03 -0.04 1.79 1.78 3k2cC1 LYS 94 HG2 0.02 0.05 -0.08 -0.04 1.46 1.41 3k2cC1 LYS 94 HG3 0.03 0.01 -0.03 -0.04 1.46 1.43 3k2cC1 LYS 94 HD2 0.07 -0.11 -0.01 -0.04 1.69 1.61 3k2cC1 LYS 94 HD3 0.07 0.20 -0.45 -0.04 1.68 1.45 3k2cC1 LYS 94 HE2 0.04 -0.01 -0.03 -0.04 2.99 2.96 3k2cC1 LYS 94 HE3 0.04 -0.04 -0.03 -0.04 2.99 2.92 3k2cC1 HIS 95 H 0.17 0.20 0.06 -0.55 8.41 8.28 3k2cC1 HIS 95 HA -0.06 0.11 0.48 -0.75 4.63 4.41 3k2cC1 HIS 95 HB2 -0.11 0.03 0.03 -0.04 3.26 3.16 3k2cC1 HIS 95 HB3 -0.10 -0.02 0.09 -0.04 3.20 3.13 3k2cC1 HIS 95 HD2 0.04 0.01 -0.12 -0.04 6.97 6.85 3k2cC1 HIS 95 HE1 0.16 0.19 -0.11 -0.04 7.75 7.95 3k2cC1 THR 96 H -0.02 0.36 0.10 -0.55 8.28 8.17 3k2cC1 THR 96 HA 0.02 0.08 0.22 -0.75 4.39 3.96 3k2cC1 THR 96 HB 0.01 0.02 0.06 -0.04 4.32 4.37 3k2cC1 THR 96 HG23 -0.00 0.01 -0.14 -0.04 1.22 1.05 3k2cC1 LYS 97 H 0.00 0.23 -0.09 -0.55 8.42 8.00 3k2cC1 LYS 97 HA 0.03 0.05 0.52 -0.75 4.32 4.16 3k2cC1 LYS 97 HB2 0.01 -0.01 0.04 -0.04 1.87 1.87 3k2cC1 LYS 97 HB3 0.01 0.14 -0.23 -0.04 1.79 1.67 3k2cC1 LYS 97 HG2 -0.02 -0.12 -0.22 -0.04 1.46 1.06 3k2cC1 LYS 97 HG3 -0.03 0.04 -0.32 -0.04 1.46 1.11 3k2cC1 LYS 97 HD2 -0.01 0.09 -0.06 -0.04 1.69 1.67 3k2cC1 LYS 97 HD3 -0.01 -0.02 -0.08 -0.04 1.68 1.53 3k2cC1 LYS 97 HE2 -0.04 0.04 -0.08 -0.04 2.99 2.87 3k2cC1 LYS 97 HE3 -0.02 0.00 -0.05 -0.04 2.99 2.88 3k2cC1 GLU 98 H 0.03 0.13 -0.03 -0.55 8.60 8.18 3k2cC1 GLU 98 HA 0.01 0.04 0.22 -0.75 4.29 3.80 3k2cC1 GLU 98 HB2 0.02 0.08 -0.15 -0.04 2.09 1.99 3k2cC1 GLU 98 HB3 0.06 0.01 -0.17 -0.04 1.99 1.86 3k2cC1 GLU 98 HG2 0.03 -0.05 -0.04 -0.04 2.34 2.24 3k2cC1 GLU 98 HG3 -0.00 0.02 -0.44 -0.04 2.34 1.88 3k2cC1 GLY 99 H -0.05 0.67 0.23 -0.55 8.43 8.73 3k2cC1 GLY 99 HA2 -0.08 0.01 0.35 -0.51 4.01 3.78 3k2cC1 GLY 99 HA3 -0.07 0.14 0.65 -0.51 4.01 4.23 3k2cC1 ILE 100 H -0.06 0.20 -0.06 -0.55 8.25 7.78 3k2cC1 ILE 100 HA -0.18 0.13 0.67 -0.75 4.18 4.05 3k2cC1 ILE 100 HB -0.07 -0.02 0.15 -0.04 1.89 1.90 3k2cC1 ILE 100 HG12 -0.06 0.17 -0.06 -0.04 1.49 1.50 3k2cC1 ILE 100 HG13 -0.07 -0.26 0.15 -0.04 1.21 0.98 3k2cC1 ILE 100 HG23 -0.32 -0.00 -0.22 -0.04 0.93 0.35 3k2cC1 ILE 100 HD13 -0.11 0.02 0.02 -0.04 0.88 0.76 3k2cC1 LEU 101 H -0.37 0.61 0.31 -0.55 8.37 8.38 3k2cC1 LEU 101 HA -0.39 0.31 0.93 -0.75 4.35 4.45 3k2cC1 LEU 101 HB2 -0.42 -0.01 -0.17 -0.04 1.64 1.01 3k2cC1 LEU 101 HB3 -0.70 -0.11 -0.22 -0.04 1.64 0.57 3k2cC1 LEU 101 HG -1.82 -0.03 -0.31 -0.04 1.64 -0.57 3k2cC1 LEU 101 HD13 -0.37 0.04 -0.14 -0.04 0.93 0.42 3k2cC1 LEU 101 HD23 -0.82 -0.01 -0.22 -0.04 0.89 -0.20 3k2cC1 SER 102 H -0.61 0.71 0.36 -0.55 8.46 8.38 3k2cC1 SER 102 HA -0.21 0.13 0.97 -0.75 4.49 4.63 3k2cC1 SER 102 HB2 -0.46 -0.07 -0.38 -0.04 3.95 2.99 3k2cC1 SER 102 HB3 -1.55 0.01 -0.19 -0.04 3.93 2.16 3k2cC1 MET 103 H 0.24 0.49 0.19 -0.55 8.47 8.85 3k2cC1 MET 103 HA 0.35 0.14 0.76 -0.75 4.52 5.02 3k2cC1 MET 103 HB2 0.21 -0.21 0.19 -0.04 2.15 2.30 3k2cC1 MET 103 HB3 0.17 0.20 0.04 -0.04 2.03 2.40 3k2cC1 MET 103 HG2 0.18 0.00 0.02 -0.04 2.63 2.80 3k2cC1 MET 103 HG3 0.02 -0.06 0.02 -0.04 2.56 2.49 3k2cC1 MET 103 HE3 0.21 0.03 -0.17 -0.04 2.10 2.12 3k2cC1 ALA 104 H 0.36 0.30 0.09 -0.55 8.40 8.61 3k2cC1 ALA 104 HA 0.42 0.08 0.63 -0.75 4.34 4.72 3k2cC1 ALA 104 HB3 0.22 -0.01 -0.14 -0.04 1.41 1.44 3k2cC1 ASN 105 H 0.28 0.34 0.18 -0.55 8.53 8.78 3k2cC1 ASN 105 HA 0.10 0.20 0.44 -0.75 4.76 4.74 3k2cC1 ASN 105 HB2 0.03 -0.03 -0.01 -0.04 2.88 2.83 3k2cC1 ASN 105 HB3 0.11 0.05 -0.39 -0.04 2.79 2.52 3k2cC1 ASN 105 HD21 -0.41 0.48 0.11 -0.04 7.03 7.17 3k2cC1 ASN 105 HD22 0.06 -0.15 -0.05 -0.04 7.74 7.56 3k2cC1 CYS 106 H 0.04 0.24 0.02 -0.55 8.50 8.25 3k2cC1 CYS 106 HA 0.06 0.16 0.73 -0.75 4.58 4.77 3k2cC1 CYS 106 HB2 0.03 -0.00 0.18 -0.04 2.97 3.14 3k2cC1 CYS 106 HB3 0.05 0.05 -0.00 -0.04 2.97 3.02 3k2cC1 GLY 107 H 0.01 0.10 -0.18 -0.55 8.43 7.81 3k2cC1 GLY 107 HA2 -0.02 0.03 0.28 -0.51 4.01 3.79 3k2cC1 GLY 107 HA3 0.00 0.24 0.79 -0.51 4.01 4.53 3k2cC1 ALA 108 H -0.03 0.14 0.11 -0.55 8.40 8.07 3k2cC1 ALA 108 HA -0.14 0.00 0.35 -0.75 4.34 3.80 3k2cC1 ALA 108 HB3 -0.14 0.02 0.11 -0.04 1.41 1.36 3k2cC1 HIS 109 H -0.20 0.08 0.24 -0.55 8.41 7.99 3k2cC1 HIS 109 HA -0.05 -0.15 0.40 -0.75 4.63 4.08 3k2cC1 HIS 109 HB2 0.00 0.24 -0.18 -0.04 3.26 3.28 3k2cC1 HIS 109 HB3 -0.01 0.02 0.09 -0.04 3.20 3.25 3k2cC1 HIS 109 HD2 0.02 0.07 -0.12 -0.04 6.97 6.89 3k2cC1 HIS 109 HE1 -0.02 0.16 0.04 -0.04 7.75 7.90 3k2cC1 THR 110 H -0.01 0.13 -0.10 -0.55 8.28 7.74 3k2cC1 THR 110 HA 0.02 0.23 0.78 -0.75 4.39 4.67 3k2cC1 THR 110 HB 0.03 -0.00 0.07 -0.04 4.32 4.37 3k2cC1 THR 110 HG23 0.03 0.09 -0.40 -0.04 1.22 0.91 3k2cC1 ASN 111 H -0.20 0.26 -0.03 -0.55 8.53 8.01 3k2cC1 ASN 111 HA -0.08 0.12 0.58 -0.75 4.76 4.63 3k2cC1 ASN 111 HB2 -1.47 0.06 0.10 -0.04 2.88 1.53 3k2cC1 ASN 111 HB3 -0.67 0.03 -0.01 -0.04 2.79 2.10 3k2cC1 ASN 111 HD21 -0.16 -0.18 -0.09 -0.04 7.03 6.56 3k2cC1 ASN 111 HD22 -0.42 0.40 -0.29 -0.04 7.74 7.39 3k2cC1 GLY 112 H 0.09 0.12 0.15 -0.55 8.43 8.24 3k2cC1 GLY 112 HA2 0.20 0.31 0.98 -0.51 4.01 5.00 3k2cC1 GLY 112 HA3 0.12 0.02 0.34 -0.51 4.01 3.98 3k2cC1 SER 113 H 0.17 0.08 0.09 -0.55 8.46 8.26 3k2cC1 SER 113 HA 0.35 0.22 0.72 -0.75 4.49 5.03 3k2cC1 SER 113 HB2 0.49 0.02 0.16 -0.04 3.95 4.57 3k2cC1 SER 113 HB3 0.31 0.31 -0.09 -0.04 3.93 4.41 3k2cC1 GLN 114 H 0.21 -0.02 0.12 -0.55 8.47 8.23 3k2cC1 GLN 114 HA 0.19 0.14 0.64 -0.75 4.36 4.58 3k2cC1 GLN 114 HB2 0.15 0.02 0.05 -0.04 2.15 2.33 3k2cC1 GLN 114 HB3 0.13 0.05 0.00 -0.04 2.02 2.17 3k2cC1 GLN 114 HG2 0.10 -0.11 -0.29 -0.04 2.40 2.06 3k2cC1 GLN 114 HG3 0.08 0.00 -0.11 -0.04 2.39 2.32 3k2cC1 GLN 114 HE21 -0.01 0.34 -0.29 -0.04 6.97 6.97 3k2cC1 GLN 114 HE22 0.00 0.36 -0.12 -0.04 7.69 7.89 3k2cC1 PHE 115 H -0.28 0.57 0.40 -0.55 8.34 8.48 3k2cC1 PHE 115 HA 0.25 0.06 1.02 -0.75 4.62 5.20 3k2cC1 PHE 115 HB2 0.20 0.04 0.04 -0.04 3.15 3.38 3k2cC1 PHE 115 HB3 0.44 0.05 -0.22 -0.04 3.06 3.30 3k2cC1 PHE 115 HD2 0.18 0.16 -0.22 -0.04 7.28 7.36 3k2cC1 PHE 115 HE2 -0.29 -0.01 -0.16 -0.04 7.38 6.88 3k2cC1 PHE 115 HZ -0.67 0.01 -0.15 -0.04 7.32 6.46 3k2cC1 PHE 116 H -0.09 0.70 0.36 -0.55 8.34 8.76 3k2cC1 PHE 116 HA 0.07 0.20 0.66 -0.75 4.62 4.79 3k2cC1 PHE 116 HB2 -0.12 0.04 0.01 -0.04 3.15 3.04 3k2cC1 PHE 116 HB3 -0.10 -0.00 -0.06 -0.04 3.06 2.86 3k2cC1 PHE 116 HD2 -0.08 -0.05 -0.41 -0.04 7.28 6.70 3k2cC1 PHE 116 HE2 -0.12 0.10 -0.32 -0.04 7.38 7.01 3k2cC1 PHE 116 HZ -0.16 -0.00 -0.19 -0.04 7.32 6.93 3k2cC1 ILE 117 H 0.23 0.61 0.35 -0.55 8.25 8.88 3k2cC1 ILE 117 HA -0.06 0.40 1.01 -0.75 4.18 4.78 3k2cC1 ILE 117 HB 0.09 -0.03 0.07 -0.04 1.89 1.98 3k2cC1 ILE 117 HG12 0.00 0.02 -0.18 -0.04 1.49 1.29 3k2cC1 ILE 117 HG13 0.31 -0.07 -0.41 -0.04 1.21 1.01 3k2cC1 ILE 117 HG23 -0.05 0.02 -0.20 -0.04 0.93 0.67 3k2cC1 ILE 117 HD13 0.28 -0.00 -0.15 -0.04 0.88 0.97 3k2cC1 THR 118 H -0.01 0.43 0.27 -0.55 8.28 8.42 3k2cC1 THR 118 HA 0.06 0.15 0.45 -0.75 4.39 4.30 3k2cC1 THR 118 HB 0.06 0.17 0.14 -0.04 4.32 4.66 3k2cC1 THR 118 HG23 0.18 0.02 0.01 -0.04 1.22 1.38 3k2cC1 LEU 119 H 0.06 0.84 0.22 -0.55 8.37 8.94 3k2cC1 LEU 119 HA -0.01 0.10 0.85 -0.75 4.35 4.54 3k2cC1 LEU 119 HB2 0.10 0.07 -0.42 -0.04 1.64 1.35 3k2cC1 LEU 119 HB3 0.12 -0.04 0.03 -0.04 1.64 1.71 3k2cC1 LEU 119 HG -0.02 -0.00 -0.32 -0.04 1.64 1.25 3k2cC1 LEU 119 HD13 0.05 -0.01 -0.18 -0.04 0.93 0.75 3k2cC1 LEU 119 HD23 -0.09 0.02 -0.17 -0.04 0.89 0.61 3k2cC1 GLY 120 H 0.07 0.31 -0.09 -0.55 8.43 8.18 3k2cC1 GLY 120 HA2 0.08 -0.06 0.22 -0.51 4.01 3.74 3k2cC1 GLY 120 HA3 0.11 0.20 0.41 -0.51 4.01 4.21 3k2cC1 LYS 121 H 0.07 0.16 0.08 -0.55 8.42 8.18 3k2cC1 LYS 121 HA 0.03 0.03 0.25 -0.75 4.32 3.87 3k2cC1 LYS 121 HB2 0.05 0.07 0.06 -0.04 1.87 2.01 3k2cC1 LYS 121 HB3 0.08 -0.00 0.13 -0.04 1.79 1.96 3k2cC1 LYS 121 HG2 0.06 -0.15 -0.09 -0.04 1.46 1.25 3k2cC1 LYS 121 HG3 0.03 0.06 0.01 -0.04 1.46 1.52 3k2cC1 LYS 121 HD2 0.04 0.14 0.09 -0.04 1.69 1.92 3k2cC1 LYS 121 HD3 0.06 -0.04 0.03 -0.04 1.68 1.69 3k2cC1 LYS 121 HE2 0.05 -0.07 0.01 -0.04 2.99 2.94 3k2cC1 LYS 121 HE3 0.03 -0.02 0.05 -0.04 2.99 3.01 3k2cC1 THR 122 H -0.08 0.34 0.08 -0.55 8.28 8.08 3k2cC1 THR 122 HA -0.81 0.18 0.75 -0.75 4.39 3.75 3k2cC1 THR 122 HB -1.21 -0.01 0.10 -0.04 4.32 3.15 3k2cC1 THR 122 HG23 0.06 0.08 -0.27 -0.04 1.22 1.05 3k2cC1 GLN 123 H -0.04 0.22 -0.04 -0.55 8.47 8.07 3k2cC1 GLN 123 HA -0.06 0.02 0.25 -0.75 4.36 3.82 3k2cC1 GLN 123 HB2 0.05 0.02 0.10 -0.04 2.15 2.28 3k2cC1 GLN 123 HB3 0.05 0.04 0.08 -0.04 2.02 2.15 3k2cC1 GLN 123 HG2 0.24 0.01 -0.10 -0.04 2.40 2.51 3k2cC1 GLN 123 HG3 0.12 0.04 -0.05 -0.04 2.39 2.46 3k2cC1 GLN 123 HE21 0.11 0.03 -0.01 -0.04 6.97 7.07 3k2cC1 GLN 123 HE22 0.10 0.01 -0.01 -0.04 7.69 7.75 3k2cC1 TRP 124 H 0.10 0.08 -0.32 -0.55 7.97 7.28 3k2cC1 TRP 124 HA -0.01 0.13 0.45 -0.75 4.62 4.43 3k2cC1 TRP 124 HB2 -0.03 0.05 0.11 -0.04 3.23 3.31 3k2cC1 TRP 124 HB3 -0.03 -0.02 0.05 -0.04 3.23 3.19 3k2cC1 TRP 124 HD1 -0.03 0.02 -0.18 -0.04 7.22 6.98 3k2cC1 TRP 124 HE1 -0.14 0.02 -0.11 -0.04 10.20 9.93 3k2cC1 TRP 124 HE3 -0.02 -0.07 -0.02 -0.04 7.59 7.43 3k2cC1 TRP 124 HZ2 -0.66 0.02 -0.05 -0.04 7.44 6.71 3k2cC1 TRP 124 HZ3 -0.02 0.07 0.04 -0.04 7.13 7.18 3k2cC1 TRP 124 HH2 -0.08 0.10 0.02 -0.04 7.19 7.19 3k2cC1 LEU 125 H -0.59 0.38 -0.39 -0.55 8.37 7.23 3k2cC1 LEU 125 HA -0.09 0.17 0.64 -0.75 4.35 4.32 3k2cC1 LEU 125 HB2 -1.18 0.05 0.05 -0.04 1.64 0.52 3k2cC1 LEU 125 HB3 -0.39 -0.07 0.04 -0.04 1.64 1.19 3k2cC1 LEU 125 HG -1.26 -0.03 -0.08 -0.04 1.64 0.23 3k2cC1 LEU 125 HD13 -0.31 -0.01 -0.07 -0.04 0.93 0.50 3k2cC1 LEU 125 HD23 -0.02 0.03 -0.15 -0.04 0.89 0.71 3k2cC1 ASP 126 H -0.08 0.36 -0.12 -0.55 8.40 8.02 3k2cC1 ASP 126 HA 0.21 0.01 0.44 -0.75 4.63 4.54 3k2cC1 ASP 126 HB2 0.03 0.12 0.12 -0.04 2.71 2.93 3k2cC1 ASP 126 HB3 0.06 0.03 0.10 -0.04 2.70 2.85 3k2cC1 GLU 127 H -0.09 0.17 0.21 -0.55 8.60 8.35 3k2cC1 GLU 127 HA -1.08 -0.03 0.32 -0.75 4.29 2.75 3k2cC1 GLU 127 HB2 -0.20 0.24 0.15 -0.04 2.09 2.23 3k2cC1 GLU 127 HB3 -0.33 -0.04 0.15 -0.04 1.99 1.74 3k2cC1 GLU 127 HG2 -0.07 -0.14 -0.35 -0.04 2.34 1.74 3k2cC1 GLU 127 HG3 -0.06 0.03 -0.13 -0.04 2.34 2.15 3k2cC1 LYS 128 H -0.21 0.25 -0.37 -0.55 8.42 7.54 3k2cC1 LYS 128 HA -0.33 0.11 0.79 -0.75 4.32 4.14 3k2cC1 HIS 129 H 0.20 0.25 0.16 -0.55 8.41 8.48 3k2cC1 HIS 129 HA 0.27 0.15 0.78 -0.75 4.63 5.08 3k2cC1 HIS 129 HB2 0.43 -0.06 -0.01 -0.04 3.26 3.58 3k2cC1 HIS 129 HB3 0.41 0.14 -0.01 -0.04 3.20 3.70 3k2cC1 HIS 129 HD2 -0.00 0.05 -0.07 -0.04 6.97 6.90 3k2cC1 HIS 129 HE1 0.07 -0.01 -0.02 -0.04 7.75 7.74 3k2cC1 VAL 130 H 0.28 0.19 0.12 -0.55 8.24 8.28 3k2cC1 VAL 130 HA 0.25 0.16 0.69 -0.75 4.13 4.47 3k2cC1 VAL 130 HB 0.10 -0.03 0.21 -0.04 2.12 2.36 3k2cC1 VAL 130 HG13 0.06 0.02 -0.07 -0.04 0.97 0.94 3k2cC1 VAL 130 HG23 -0.17 0.01 0.03 -0.04 0.95 0.78 3k2cC1 VAL 131 H 0.07 0.25 0.23 -0.55 8.24 8.25 3k2cC1 VAL 131 HA -0.15 0.13 0.81 -0.75 4.13 4.16 3k2cC1 VAL 131 HB -0.13 0.04 -0.05 -0.04 2.12 1.94 3k2cC1 VAL 131 HG13 -0.24 0.02 -0.15 -0.04 0.97 0.56 3k2cC1 VAL 131 HG23 -0.66 -0.00 -0.27 -0.04 0.95 -0.03 3k2cC1 PHE 132 H -0.46 0.58 0.37 -0.55 8.34 8.27 3k2cC1 PHE 132 HA -0.07 0.15 0.89 -0.75 4.62 4.83 3k2cC1 PHE 132 HB2 -0.05 -0.09 0.08 -0.04 3.15 3.06 3k2cC1 PHE 132 HB3 -0.03 0.01 -0.24 -0.04 3.06 2.76 3k2cC1 PHE 132 HD2 -0.13 -0.01 -0.14 -0.04 7.28 6.96 3k2cC1 PHE 132 HE2 -0.73 -0.00 -0.33 -0.04 7.38 6.28 3k2cC1 PHE 132 HZ -0.66 0.02 -0.21 -0.04 7.32 6.43 3k2cC1 GLY 133 H -0.45 0.35 0.34 -0.55 8.43 8.12 3k2cC1 GLY 133 HA2 -0.17 0.01 0.38 -0.51 4.01 3.72 3k2cC1 GLY 133 HA3 -0.31 0.19 0.70 -0.51 4.01 4.08 3k2cC1 GLU 134 H -0.20 0.56 0.38 -0.55 8.60 8.79 3k2cC1 GLU 134 HA -0.22 0.14 0.83 -0.75 4.29 4.30 3k2cC1 GLU 134 HB2 -0.11 0.09 0.00 -0.04 2.09 2.03 3k2cC1 GLU 134 HB3 -0.14 -0.01 -0.23 -0.04 1.99 1.57 3k2cC1 GLU 134 HG2 -0.10 -0.08 -0.06 -0.04 2.34 2.06 3k2cC1 GLU 134 HG3 -0.08 0.06 -0.43 -0.04 2.34 1.85 3k2cC1 VAL 135 H -0.12 0.63 0.32 -0.55 8.24 8.52 3k2cC1 VAL 135 HA -0.10 0.11 0.62 -0.75 4.13 4.00 3k2cC1 VAL 135 HB -0.07 -0.03 0.22 -0.04 2.12 2.20 3k2cC1 VAL 135 HG13 -0.05 -0.01 -0.28 -0.04 0.97 0.60 3k2cC1 VAL 135 HG23 -0.09 0.03 -0.03 -0.04 0.95 0.82 3k2cC1 VAL 136 H -0.06 0.58 0.49 -0.55 8.24 8.70 3k2cC1 VAL 136 HA -0.04 0.22 0.99 -0.75 4.13 4.54 3k2cC1 VAL 136 HB -0.03 0.01 0.06 -0.04 2.12 2.12 3k2cC1 VAL 136 HG13 -0.04 0.01 -0.07 -0.04 0.97 0.83 3k2cC1 VAL 136 HG23 -0.03 -0.01 -0.13 -0.04 0.95 0.74 3k2cC1 GLU 137 H -0.03 0.36 0.32 -0.55 8.60 8.70 3k2cC1 GLU 137 HA -0.01 0.11 0.59 -0.75 4.29 4.23 3k2cC1 GLU 137 HB2 -0.00 0.02 0.01 -0.04 2.09 2.07 3k2cC1 GLU 137 HB3 -0.01 0.04 0.16 -0.04 1.99 2.14 3k2cC1 GLU 137 HG2 -0.02 0.10 -0.83 -0.04 2.34 1.55 3k2cC1 GLU 137 HG3 -0.01 -0.06 -0.12 -0.04 2.34 2.10 3k2cC1 GLY 138 H -0.00 0.16 0.19 -0.55 8.43 8.23 3k2cC1 GLY 138 HA2 0.01 0.03 0.39 -0.51 4.01 3.92 3k2cC1 GLY 138 HA3 0.01 0.42 0.76 -0.51 4.01 4.69 3k2cC1 MET 139 H -0.01 0.15 -0.08 -0.55 8.47 7.99 3k2cC1 MET 139 HA -0.08 0.09 0.48 -0.75 4.52 4.26 3k2cC1 MET 139 HB2 -0.03 0.09 0.00 -0.04 2.15 2.17 3k2cC1 MET 139 HB3 0.02 0.01 0.02 -0.04 2.03 2.03 3k2cC1 MET 139 HG2 -0.00 0.07 -0.09 -0.04 2.63 2.57 3k2cC1 MET 139 HG3 -0.11 -0.01 -0.10 -0.04 2.56 2.30 3k2cC1 MET 139 HE3 -0.34 0.02 -0.00 -0.04 2.10 1.74 3k2cC1 ASP 140 H 0.03 0.06 -0.16 -0.55 8.40 7.79 3k2cC1 ASP 140 HA 0.14 0.10 0.44 -0.75 4.63 4.55 3k2cC1 ASP 140 HB2 0.03 0.12 -0.07 -0.04 2.71 2.75 3k2cC1 ASP 140 HB3 0.04 0.06 0.07 -0.04 2.70 2.83 3k2cC1 VAL 141 H 0.01 0.29 -0.44 -0.55 8.24 7.55 3k2cC1 VAL 141 HA 0.01 0.15 0.37 -0.75 4.13 3.90 3k2cC1 VAL 141 HB 0.01 0.12 -0.05 -0.04 2.12 2.15 3k2cC1 VAL 141 HG13 0.01 0.02 -0.34 -0.04 0.97 0.62 3k2cC1 VAL 141 HG23 0.02 0.01 -0.14 -0.04 0.95 0.80 3k2cC1 VAL 142 H -0.06 0.28 -0.11 -0.55 8.24 7.79 3k2cC1 VAL 142 HA -0.15 0.02 0.29 -0.75 4.13 3.53 3k2cC1 VAL 142 HB -0.23 0.13 0.17 -0.04 2.12 2.15 3k2cC1 VAL 142 HG13 -0.17 -0.01 -0.14 -0.04 0.97 0.62 3k2cC1 VAL 142 HG23 -0.06 0.02 -0.02 -0.04 0.95 0.85 3k2cC1 HIS 143 H -0.09 0.47 -0.22 -0.55 8.41 8.02 3k2cC1 HIS 143 HA -0.02 -0.01 0.29 -0.75 4.63 4.13 3k2cC1 HIS 143 HB2 -0.01 0.09 0.07 -0.04 3.26 3.38 3k2cC1 HIS 143 HB3 -0.01 -0.00 -0.02 -0.04 3.20 3.12 3k2cC1 HIS 143 HD2 -0.01 -0.06 -0.18 -0.04 6.97 6.68 3k2cC1 HIS 143 HE1 0.01 0.09 0.01 -0.04 7.75 7.82 3k2cC1 LYS 144 H 0.06 0.36 -0.31 -0.55 8.42 7.97 3k2cC1 LYS 144 HA 0.04 0.02 0.49 -0.75 4.32 4.11 3k2cC1 LYS 144 HB2 0.04 0.11 0.14 -0.04 1.87 2.12 3k2cC1 LYS 144 HB3 0.09 -0.04 -0.03 -0.04 1.79 1.78 3k2cC1 LYS 144 HG2 0.03 -0.05 0.04 -0.04 1.46 1.44 3k2cC1 LYS 144 HG3 0.04 0.17 0.09 -0.04 1.46 1.72 3k2cC1 LYS 144 HD2 0.02 0.04 0.05 -0.04 1.69 1.75 3k2cC1 LYS 144 HD3 0.03 -0.03 0.04 -0.04 1.68 1.68 3k2cC1 LYS 144 HE2 0.01 -0.04 0.01 -0.04 2.99 2.93 3k2cC1 LYS 144 HE3 0.02 -0.06 -0.04 -0.04 2.99 2.86 3k2cC1 ILE 145 H -0.01 0.57 -0.18 -0.55 8.25 8.08 3k2cC1 ILE 145 HA 0.12 0.01 0.37 -0.75 4.18 3.93 3k2cC1 ILE 145 HB -0.18 0.19 0.10 -0.04 1.89 1.96 3k2cC1 ILE 145 HG12 -0.18 -0.04 -0.10 -0.04 1.49 1.13 3k2cC1 ILE 145 HG13 -0.11 0.15 -0.06 -0.04 1.21 1.16 3k2cC1 ILE 145 HG23 -0.28 -0.03 -0.19 -0.04 0.93 0.39 3k2cC1 ILE 145 HD13 -0.62 -0.04 -0.17 -0.04 0.88 0.01 3k2cC1 ALA 146 H -0.00 0.44 -0.22 -0.55 8.40 8.07 3k2cC1 ALA 146 HA 0.01 -0.04 0.24 -0.75 4.34 3.80 3k2cC1 ALA 146 HB3 0.04 0.01 0.02 -0.04 1.41 1.44 3k2cC1 LYS 147 H -0.01 0.42 -0.59 -0.55 8.42 7.69 3k2cC1 LYS 147 HA -0.11 -0.02 0.31 -0.75 4.32 3.74 3k2cC1 LYS 147 HB2 -0.37 0.21 0.10 -0.04 1.87 1.77 3k2cC1 LYS 147 HB3 -0.36 -0.07 0.08 -0.04 1.79 1.40 3k2cC1 LYS 147 HG2 -0.09 -0.07 0.02 -0.04 1.46 1.28 3k2cC1 LYS 147 HG3 -0.05 0.15 0.13 -0.04 1.46 1.64 3k2cC1 LYS 147 HD2 -0.15 -0.03 0.02 -0.04 1.69 1.50 3k2cC1 LYS 147 HD3 -0.07 -0.06 -0.00 -0.04 1.68 1.51 3k2cC1 LYS 147 HE2 -0.06 -0.05 0.01 -0.04 2.99 2.85 3k2cC1 LYS 147 HE3 -0.02 -0.06 0.04 -0.04 2.99 2.91 3k2cC1 TYR 148 H 0.09 0.53 -0.39 -0.55 8.29 7.97 3k2cC1 TYR 148 HA -0.11 0.13 0.81 -0.75 4.56 4.63 3k2cC1 TYR 148 HB2 -0.05 0.11 0.06 -0.04 3.06 3.13 3k2cC1 TYR 148 HB3 -0.07 -0.09 0.17 -0.04 2.98 2.95 3k2cC1 TYR 148 HD2 -0.37 0.09 0.04 -0.04 7.15 6.87 3k2cC1 TYR 148 HE2 -0.44 -0.01 -0.09 -0.04 6.85 6.27 3k2cC1 GLY 149 H 0.02 0.38 -0.30 -0.55 8.43 7.99 3k2cC1 GLY 149 HA2 0.06 0.20 0.85 -0.51 4.01 4.60 3k2cC1 GLY 149 HA3 0.04 0.00 0.28 -0.51 4.01 3.82 3k2cC1 SER 150 H 0.04 0.62 0.40 -0.55 8.46 8.97 3k2cC1 SER 150 HA 0.02 0.11 0.67 -0.75 4.49 4.53 3k2cC1 SER 150 HB2 0.03 -0.13 0.14 -0.04 3.95 3.94 3k2cC1 SER 150 HB3 0.03 0.21 -0.22 -0.04 3.93 3.91 3k2cC1 GLU 151 H 0.02 0.18 0.19 -0.55 8.60 8.45 3k2cC1 GLU 151 HA 0.04 0.13 0.44 -0.75 4.29 4.15 3k2cC1 SER 152 H 0.03 0.03 -0.17 -0.55 8.46 7.80 3k2cC1 SER 152 HA 0.03 0.15 0.46 -0.75 4.49 4.38 3k2cC1 SER 152 HB2 0.03 0.06 0.11 -0.04 3.95 4.10 3k2cC1 SER 152 HB3 0.02 -0.02 0.08 -0.04 3.93 3.97 3k2cC1 GLY 153 H 0.05 0.44 -0.48 -0.55 8.43 7.89 3k2cC1 GLY 153 HA2 0.04 0.15 0.09 -0.51 4.01 3.78 3k2cC1 GLY 153 HA3 0.04 0.07 0.47 -0.51 4.01 4.08 3k2cC1 GLN 154 H 0.04 -0.11 -0.36 -0.55 8.47 7.51 3k2cC1 GLN 154 HA 0.06 0.13 0.45 -0.75 4.36 4.25 3k2cC1 VAL 155 H 0.08 0.13 0.20 -0.55 8.24 8.09 3k2cC1 VAL 155 HA 0.09 0.23 0.77 -0.75 4.13 4.46 3k2cC1 VAL 155 HB 0.10 -0.05 0.15 -0.04 2.12 2.28 3k2cC1 VAL 155 HG13 0.13 0.03 0.00 -0.04 0.97 1.09 3k2cC1 VAL 155 HG23 0.09 0.03 -0.00 -0.04 0.95 1.03 3k2cC1 LYS 156 H 0.12 0.71 0.26 -0.55 8.42 8.97 3k2cC1 LYS 156 HA 0.11 -0.07 0.37 -0.75 4.32 3.98 3k2cC1 LYS 157 H 0.12 0.04 0.19 -0.55 8.42 8.23 3k2cC1 LYS 157 HA 0.09 0.06 0.39 -0.75 4.32 4.11 3k2cC1 GLY 158 H 0.03 0.15 0.20 -0.55 8.43 8.27 3k2cC1 GLY 158 HA2 -0.09 -0.03 0.33 -0.51 4.01 3.72 3k2cC1 GLY 158 HA3 -0.18 0.14 0.63 -0.51 4.01 4.09 3k2cC1 TYR 159 H 0.17 0.46 -0.04 -0.55 8.29 8.34 3k2cC1 TYR 159 HA 0.02 0.11 0.98 -0.75 4.56 4.91 3k2cC1 TYR 159 HB2 0.09 0.20 -0.01 -0.04 3.06 3.30 3k2cC1 TYR 159 HB3 -0.07 -0.08 -0.09 -0.04 2.98 2.70 3k2cC1 TYR 159 HD2 0.08 0.03 -0.27 -0.04 7.15 6.95 3k2cC1 TYR 159 HE2 0.12 -0.01 -0.07 -0.04 6.85 6.85 3k2cC1 ARG 160 H 0.08 0.12 0.19 -0.55 8.46 8.29 3k2cC1 ARG 160 HA 0.06 0.19 0.83 -0.75 4.34 4.66 3k2cC1 ARG 160 HB2 0.01 0.06 -0.03 -0.04 1.90 1.90 3k2cC1 ARG 160 HB3 0.02 -0.07 0.17 -0.04 1.80 1.88 3k2cC1 ARG 160 HG2 0.02 -0.03 -0.30 -0.04 1.67 1.32 3k2cC1 ARG 160 HG3 0.01 0.04 -0.06 -0.04 1.67 1.62 3k2cC1 ARG 160 HD2 -0.03 0.01 -0.04 -0.04 3.22 3.12 3k2cC1 ARG 160 HD3 -0.01 -0.04 -0.04 -0.04 3.22 3.09 3k2cC1 ILE 161 H 0.06 0.27 0.13 -0.55 8.25 8.15 3k2cC1 ILE 161 HA -0.01 0.34 1.09 -0.75 4.18 4.84 3k2cC1 ILE 161 HB 0.13 -0.01 0.27 -0.04 1.89 2.25 3k2cC1 ILE 161 HG12 -0.02 0.05 -0.02 -0.04 1.49 1.47 3k2cC1 ILE 161 HG13 -0.08 0.04 -0.00 -0.04 1.21 1.13 3k2cC1 ILE 161 HG23 0.05 -0.01 -0.13 -0.04 0.93 0.79 3k2cC1 ILE 161 HD13 -0.59 -0.00 -0.17 -0.04 0.88 0.07 3k2cC1 GLU 162 H 0.11 0.71 0.35 -0.55 8.60 9.22 3k2cC1 GLU 162 HA 0.04 0.23 0.61 -0.75 4.29 4.41 3k2cC1 GLU 162 HB2 0.02 -0.03 -0.17 -0.04 2.09 1.87 3k2cC1 GLU 162 HB3 0.06 -0.02 0.04 -0.04 1.99 2.03 3k2cC1 GLU 162 HG2 0.00 -0.09 -0.63 -0.04 2.34 1.58 3k2cC1 GLU 162 HG3 -0.01 0.17 -0.32 -0.04 2.34 2.14 3k2cC1 ILE 163 H -0.05 0.80 0.21 -0.55 8.25 8.66 3k2cC1 ILE 163 HA 0.06 0.11 0.73 -0.75 4.18 4.32 3k2cC1 ILE 163 HB -0.20 0.11 0.19 -0.04 1.89 1.95 3k2cC1 ILE 163 HG12 -0.36 -0.03 -0.10 -0.04 1.49 0.96 3k2cC1 ILE 163 HG13 -0.36 -0.00 -0.15 -0.04 1.21 0.66 3k2cC1 ILE 163 HG23 -0.21 -0.05 -0.15 -0.04 0.93 0.48 3k2cC1 ILE 163 HD13 -1.20 -0.02 -0.12 -0.04 0.88 -0.49 3k2cC1 ARG 164 H 0.15 0.47 0.23 -0.55 8.46 8.76 3k2cC1 ARG 164 HA -0.02 0.05 0.53 -0.75 4.34 4.14 3k2cC1 ARG 164 HB2 -0.12 0.01 0.04 -0.04 1.90 1.79 3k2cC1 ARG 164 HB3 -0.00 0.01 0.06 -0.04 1.80 1.83 3k2cC1 ARG 164 HG2 -0.14 -0.01 -0.09 -0.04 1.67 1.38 3k2cC1 ARG 164 HG3 -0.12 -0.01 0.10 -0.04 1.67 1.60 3k2cC1 ARG 164 HD2 -1.00 -0.00 -0.05 -0.04 3.22 2.12 3k2cC1 ARG 164 HD3 -0.32 -0.02 -0.02 -0.04 3.22 2.82 3k2cC1 ASP 165 H 0.12 0.27 0.15 -0.55 8.40 8.39 3k2cC1 ASP 165 HA 0.01 0.17 0.56 -0.75 4.63 4.61 3k2cC1 ASP 165 HB2 0.09 0.05 -0.10 -0.04 2.71 2.71 3k2cC1 ASP 165 HB3 0.21 -0.09 -0.01 -0.04 2.70 2.77 3k2cC1 CYS 166 H -0.08 0.42 0.24 -0.55 8.50 8.53 3k2cC1 CYS 166 HA -0.72 0.15 0.51 -0.75 4.58 3.77 3k2cC1 CYS 166 HB2 0.07 0.03 0.27 -0.04 2.97 3.29 3k2cC1 CYS 166 HB3 0.11 -0.05 0.10 -0.04 2.97 3.09 3k2cC1 GLY 167 H -0.50 0.30 0.34 -0.55 8.43 8.03 3k2cC1 GLY 167 HA2 -0.07 0.17 0.08 -0.51 4.01 3.68 3k2cC1 GLY 167 HA3 -0.00 0.15 0.58 -0.51 4.01 4.23 3k2cC1 VAL 168 H 0.06 0.18 0.11 -0.55 8.24 8.04 3k2cC1 VAL 168 HA 0.10 0.17 0.82 -0.75 4.13 4.46 3k2cC1 VAL 168 HB 0.05 0.01 0.12 -0.04 2.12 2.26 3k2cC1 VAL 168 HG13 0.04 -0.01 -0.14 -0.04 0.97 0.82 3k2cC1 VAL 168 HG23 0.03 0.03 0.01 -0.04 0.95 0.98 3k2cC1 LEU 169 H 0.13 0.65 0.21 -0.55 8.37 8.81 3k2cC1 LEU 169 HA -0.03 0.11 0.18 -0.75 4.35 3.86 3k2cC1 LEU 169 HB2 0.09 0.02 -0.16 -0.04 1.64 1.55 3k2cC1 LEU 169 HB3 0.03 -0.11 0.02 -0.04 1.64 1.53 3k2cC1 LEU 169 HG -0.07 -0.02 -0.22 -0.04 1.64 1.29 3k2cC1 LEU 169 HD13 -0.34 0.02 -0.08 -0.04 0.93 0.48 3k2cC1 LEU 169 HD23 -0.03 -0.01 -0.11 -0.04 0.89 0.70 3k2cC1 GLY 170 H 0.03 0.12 -0.19 -0.55 8.43 7.84 3k2cC1 GLY 170 HA2 0.01 0.07 0.23 -0.51 4.01 3.81 3k2cC1 GLY 170 HA3 -0.01 0.23 0.70 -0.51 4.01 4.43 3k2cC1 SER 171 H -0.00 -0.01 -0.23 -0.55 8.46 7.67 3k2cC1 SER 171 HA -0.02 0.05 -0.00 -0.75 4.49 3.76 3k2cC1 SER 171 HB2 -0.00 0.04 -0.07 -0.04 3.95 3.88 3k2cC1 SER 171 HB3 -0.01 0.05 0.03 -0.04 3.93 3.97