============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 20 rings ring int. center anis. iso. TYR 8 0.840 -13.337 6.470 -6.231 -99.200 -91.000 TYR 12 0.840 -12.588 20.541 -0.258 -99.200 -91.000 PHE 14 1.000 -15.801 25.224 2.933 -99.200 -91.000 TYR 41 0.840 -17.952 -5.800 5.489 -99.200 -91.000 PHE 45 1.000 -9.738 -0.915 8.337 -99.200 -91.000 PHE 54 1.000 -20.084 3.706 7.063 -99.200 -91.000 HIS 59 0.900 -23.472 -4.390 -0.310 -99.200 -91.000 PHE 67 1.000 -25.909 0.726 0.830 -99.200 -91.000 PHE 71 1.000 -14.102 6.718 4.094 -99.200 -91.000 PHE 73 1.000 -9.947 10.231 4.305 -99.200 -91.000 TYR 77 0.840 -9.238 22.297 4.633 -99.200 -91.000 TYR 90 0.840 -13.356 -9.500 5.822 -99.200 -91.000 PHE 92 1.000 -21.816 -10.532 7.717 -99.200 -91.000 PHE 95 1.000 -19.505 -23.081 6.287 -99.200 -91.000 HIS 98 0.900 -17.141 -13.529 7.232 -99.200 -91.000 PHE 104 1.000 -11.247 2.297 -3.098 -99.200 -91.000 PHE 113 1.000 -8.266 20.078 -0.626 -99.200 -91.000 HIS 115 0.900 -14.439 22.883 -8.881 -99.200 -91.000 TRP 120 1.040 -15.841 5.112 -15.204 -99.200 -91.000 TRP6 120 1.020 -17.403 6.426 -14.016 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2k4aA12 GLU 1 HA 0.02 -0.07 0.32 -0.75 4.29 3.80 2k4aA12 GLU 1 HB2 0.02 -0.00 0.09 -0.04 2.09 2.16 2k4aA12 GLU 1 HB3 0.03 -0.08 0.11 -0.04 1.99 2.01 2k4aA12 GLU 1 HG2 0.02 0.04 0.05 -0.04 2.34 2.40 2k4aA12 GLU 1 HG3 0.01 -0.00 0.09 -0.04 2.34 2.40 2k4aA12 LYS 2 H 0.02 0.15 0.17 -0.55 8.42 8.21 2k4aA12 LYS 2 HA 0.02 0.13 0.76 -0.75 4.32 4.48 2k4aA12 LYS 2 HB2 0.01 -0.03 0.11 -0.04 1.87 1.93 2k4aA12 LYS 2 HB3 0.01 0.14 -0.05 -0.04 1.79 1.86 2k4aA12 LYS 2 HG2 0.01 0.01 -0.01 -0.04 1.46 1.44 2k4aA12 LYS 2 HG3 0.02 -0.05 0.18 -0.04 1.46 1.56 2k4aA12 LYS 2 HD2 0.01 -0.04 0.05 -0.04 1.69 1.67 2k4aA12 LYS 2 HD3 0.01 0.07 -0.03 -0.04 1.68 1.70 2k4aA12 LYS 2 HE2 0.01 0.02 -0.02 -0.04 2.99 2.96 2k4aA12 LYS 2 HE3 0.01 0.00 0.01 -0.04 2.99 2.97 2k4aA12 LEU 3 H 0.02 0.38 0.16 -0.55 8.37 8.38 2k4aA12 LEU 3 HA 0.02 0.22 0.52 -0.75 4.35 4.37 2k4aA12 LEU 3 HB2 0.04 -0.02 -0.59 -0.04 1.64 1.02 2k4aA12 LEU 3 HB3 0.05 -0.12 -0.69 -0.04 1.64 0.84 2k4aA12 LEU 3 HG 0.04 0.02 -0.07 -0.04 1.64 1.60 2k4aA12 LEU 3 HD13 0.04 0.06 -0.28 -0.04 0.93 0.71 2k4aA12 LEU 3 HD23 0.09 0.01 -0.32 -0.04 0.89 0.63 2k4aA12 GLY 4 H 0.01 -0.01 0.13 -0.55 8.43 8.02 2k4aA12 GLY 4 HA2 -0.00 -0.04 0.38 -0.51 4.01 3.84 2k4aA12 GLY 4 HA3 -0.01 0.34 0.56 -0.51 4.01 4.39 2k4aA12 LYS 5 H -0.03 0.29 0.34 -0.55 8.42 8.46 2k4aA12 LYS 5 HA -0.04 0.05 0.81 -0.75 4.32 4.39 2k4aA12 LYS 5 HB2 -0.04 -0.09 -0.05 -0.04 1.87 1.64 2k4aA12 LYS 5 HB3 -0.04 -0.04 -0.13 -0.04 1.79 1.54 2k4aA12 LYS 5 HG2 -0.00 0.07 -0.17 -0.04 1.46 1.32 2k4aA12 LYS 5 HG3 0.00 0.05 -0.23 -0.04 1.46 1.24 2k4aA12 LYS 5 HD2 0.02 -0.07 -0.08 -0.04 1.69 1.52 2k4aA12 LYS 5 HD3 0.09 -0.03 -0.08 -0.04 1.68 1.62 2k4aA12 LYS 5 HE2 0.07 0.13 -0.01 -0.04 2.99 3.13 2k4aA12 LYS 5 HE3 0.04 -0.02 -0.01 -0.04 2.99 2.95 2k4aA12 LEU 6 H -0.15 1.06 0.03 -0.55 8.37 8.78 2k4aA12 LEU 6 HA -0.07 0.36 0.94 -0.75 4.35 4.82 2k4aA12 LEU 6 HB2 -0.07 0.00 -0.22 -0.04 1.64 1.32 2k4aA12 LEU 6 HB3 -0.36 -0.00 -0.05 -0.04 1.64 1.19 2k4aA12 LEU 6 HG 0.00 -0.05 -0.17 -0.04 1.64 1.38 2k4aA12 LEU 6 HD13 0.06 0.06 -0.41 -0.04 0.93 0.59 2k4aA12 LEU 6 HD23 0.03 -0.01 -0.19 -0.04 0.89 0.68 2k4aA12 GLN 7 H -0.09 0.22 -0.03 -0.55 8.47 8.02 2k4aA12 GLN 7 HA 0.07 -0.03 0.72 -0.75 4.36 4.37 2k4aA12 GLN 7 HB2 0.09 0.03 0.02 -0.04 2.15 2.26 2k4aA12 GLN 7 HB3 -0.22 -0.01 0.12 -0.04 2.02 1.87 2k4aA12 GLN 7 HG2 -0.07 -0.15 0.24 -0.04 2.40 2.38 2k4aA12 GLN 7 HG3 -0.22 -0.01 0.02 -0.04 2.39 2.14 2k4aA12 GLN 7 HE21 -0.10 0.64 0.17 -0.04 6.97 7.64 2k4aA12 GLN 7 HE22 -0.15 -0.04 -0.13 -0.04 7.69 7.33 2k4aA12 TYR 8 H -0.06 0.65 0.57 -0.55 8.29 8.90 2k4aA12 TYR 8 HA 0.12 -0.04 0.99 -0.75 4.56 4.87 2k4aA12 TYR 8 HB2 0.11 0.02 -0.12 -0.04 3.06 3.02 2k4aA12 TYR 8 HB3 0.06 0.02 -0.08 -0.04 2.98 2.94 2k4aA12 TYR 8 HD2 -0.06 0.01 -0.21 -0.04 7.15 6.85 2k4aA12 TYR 8 HE2 -0.16 -0.00 -0.14 -0.04 6.85 6.51 2k4aA12 SER 9 H 0.26 1.04 0.32 -0.55 8.46 9.53 2k4aA12 SER 9 HA 0.20 0.08 0.93 -0.75 4.49 4.95 2k4aA12 SER 9 HB2 0.10 -0.01 0.03 -0.04 3.95 4.04 2k4aA12 SER 9 HB3 0.16 -0.03 -0.00 -0.04 3.93 4.01 2k4aA12 LEU 10 H 0.09 0.95 0.23 -0.55 8.37 9.09 2k4aA12 LEU 10 HA -0.01 0.20 1.12 -0.75 4.35 4.91 2k4aA12 LEU 10 HB2 -0.07 -0.05 0.08 -0.04 1.64 1.57 2k4aA12 LEU 10 HB3 -0.11 0.02 0.11 -0.04 1.64 1.62 2k4aA12 LEU 10 HG -0.40 0.19 0.03 -0.04 1.64 1.42 2k4aA12 LEU 10 HD13 -0.49 -0.00 -0.08 -0.04 0.93 0.32 2k4aA12 LEU 10 HD23 -0.31 -0.05 -0.26 -0.04 0.89 0.23 2k4aA12 ASP 11 H -0.00 0.81 0.43 -0.55 8.40 9.09 2k4aA12 ASP 11 HA 0.12 0.07 0.59 -0.75 4.63 4.66 2k4aA12 ASP 11 HB2 0.11 0.06 0.31 -0.04 2.71 3.14 2k4aA12 ASP 11 HB3 0.07 0.04 -0.02 -0.04 2.70 2.76 2k4aA12 TYR 12 H 0.22 0.35 0.27 -0.55 8.29 8.58 2k4aA12 TYR 12 HA -0.09 0.04 1.14 -0.75 4.56 4.89 2k4aA12 TYR 12 HB2 -0.19 0.04 0.06 -0.04 3.06 2.93 2k4aA12 TYR 12 HB3 -0.09 -0.00 -0.18 -0.04 2.98 2.67 2k4aA12 TYR 12 HD2 -0.08 -0.02 -0.05 -0.04 7.15 6.96 2k4aA12 TYR 12 HE2 -0.09 0.03 -0.05 -0.04 6.85 6.70 2k4aA12 ASP 13 H -0.05 1.04 0.45 -0.55 8.40 9.30 2k4aA12 ASP 13 HA -0.47 0.17 1.01 -0.75 4.63 4.59 2k4aA12 ASP 13 HB2 -0.17 0.07 -0.08 -0.04 2.71 2.49 2k4aA12 ASP 13 HB3 -0.13 0.01 0.05 -0.04 2.70 2.58 2k4aA12 PHE 14 H -0.76 0.20 0.21 -0.55 8.34 7.44 2k4aA12 PHE 14 HA 0.30 0.15 0.86 -0.75 4.62 5.17 2k4aA12 PHE 14 HB2 0.20 0.05 0.07 -0.04 3.15 3.43 2k4aA12 PHE 14 HB3 -0.03 0.06 0.05 -0.04 3.06 3.10 2k4aA12 PHE 14 HD2 -0.16 0.05 -0.09 -0.04 7.28 7.05 2k4aA12 PHE 14 HE2 -0.06 0.05 0.04 -0.04 7.38 7.37 2k4aA12 PHE 14 HZ -0.03 0.04 0.04 -0.04 7.32 7.32 2k4aA12 GLN 15 H -0.76 0.06 0.13 -0.55 8.47 7.35 2k4aA12 GLN 15 HA 0.11 0.13 0.38 -0.75 4.36 4.23 2k4aA12 GLN 15 HB2 -0.06 0.08 0.08 -0.04 2.15 2.21 2k4aA12 GLN 15 HB3 -0.30 -0.00 0.15 -0.04 2.02 1.83 2k4aA12 GLN 15 HG2 -0.24 -0.26 0.04 -0.04 2.40 1.90 2k4aA12 GLN 15 HG3 -0.11 0.09 -0.15 -0.04 2.39 2.18 2k4aA12 GLN 15 HE21 -0.22 -0.05 -0.00 -0.04 6.97 6.66 2k4aA12 GLN 15 HE22 -0.18 0.05 0.01 -0.04 7.69 7.53 2k4aA12 ASN 16 H -0.12 -0.05 -0.35 -0.55 8.53 7.46 2k4aA12 ASN 16 HA -0.03 0.25 0.76 -0.75 4.76 4.99 2k4aA12 ASN 16 HB2 -0.04 0.07 0.01 -0.04 2.88 2.87 2k4aA12 ASN 16 HB3 -0.05 0.01 -0.07 -0.04 2.79 2.63 2k4aA12 ASN 16 HD21 -0.07 0.04 -0.09 -0.04 7.03 6.88 2k4aA12 ASN 16 HD22 -0.10 -0.00 -0.11 -0.04 7.74 7.49 2k4aA12 ASN 17 H 0.02 -0.07 -0.68 -0.55 8.53 7.24 2k4aA12 ASN 17 HA 0.06 0.02 0.55 -0.75 4.76 4.64 2k4aA12 ASN 17 HB2 -0.07 0.07 -0.25 -0.04 2.88 2.59 2k4aA12 ASN 17 HB3 -0.10 0.02 0.21 -0.04 2.79 2.88 2k4aA12 ASN 17 HD21 -0.18 0.11 0.03 -0.04 7.03 6.94 2k4aA12 ASN 17 HD22 -0.65 -0.08 0.07 -0.04 7.74 7.04 2k4aA12 GLN 18 H 0.02 0.64 0.29 -0.55 8.47 8.87 2k4aA12 GLN 18 HA 0.03 0.26 0.68 -0.75 4.36 4.58 2k4aA12 GLN 18 HB2 -0.01 0.10 -0.12 -0.04 2.15 2.08 2k4aA12 GLN 18 HB3 -0.02 0.17 -0.23 -0.04 2.02 1.90 2k4aA12 GLN 18 HG2 -0.05 0.03 -0.28 -0.04 2.40 2.06 2k4aA12 GLN 18 HG3 -0.06 -0.18 -0.17 -0.04 2.39 1.94 2k4aA12 GLN 18 HE21 -0.07 -0.19 -0.43 -0.04 6.97 6.24 2k4aA12 GLN 18 HE22 -0.07 0.00 -0.54 -0.04 7.69 7.04 2k4aA12 LEU 19 H 0.07 0.71 0.35 -0.55 8.37 8.94 2k4aA12 LEU 19 HA -0.04 0.02 1.07 -0.75 4.35 4.65 2k4aA12 LEU 19 HB2 -0.40 -0.05 0.13 -0.04 1.64 1.28 2k4aA12 LEU 19 HB3 -0.27 0.08 0.09 -0.04 1.64 1.49 2k4aA12 LEU 19 HG -0.21 0.11 0.03 -0.04 1.64 1.53 2k4aA12 LEU 19 HD13 -1.22 -0.00 -0.05 -0.04 0.93 -0.39 2k4aA12 LEU 19 HD23 -0.15 -0.02 -0.13 -0.04 0.89 0.55 2k4aA12 LEU 20 H -0.04 0.83 0.29 -0.55 8.37 8.90 2k4aA12 LEU 20 HA -0.10 0.16 0.78 -0.75 4.35 4.44 2k4aA12 LEU 20 HB2 -0.05 -0.03 -0.16 -0.04 1.64 1.35 2k4aA12 LEU 20 HB3 -0.02 -0.09 0.06 -0.04 1.64 1.54 2k4aA12 LEU 20 HG -0.03 -0.00 -0.11 -0.04 1.64 1.46 2k4aA12 LEU 20 HD13 -0.01 0.02 -0.32 -0.04 0.93 0.59 2k4aA12 LEU 20 HD23 -0.05 0.01 -0.14 -0.04 0.89 0.67 2k4aA12 VAL 21 H -0.17 0.60 0.20 -0.55 8.24 8.33 2k4aA12 VAL 21 HA -0.03 0.06 0.86 -0.75 4.13 4.27 2k4aA12 VAL 21 HB 0.10 0.04 0.25 -0.04 2.12 2.46 2k4aA12 VAL 21 HG13 0.29 -0.01 -0.17 -0.04 0.97 1.03 2k4aA12 VAL 21 HG23 -0.06 0.01 -0.09 -0.04 0.95 0.77 2k4aA12 GLY 22 H 0.04 0.36 0.05 -0.55 8.43 8.33 2k4aA12 GLY 22 HA2 0.11 0.37 1.02 -0.51 4.01 5.00 2k4aA12 GLY 22 HA3 0.08 0.06 0.33 -0.51 4.01 3.98 2k4aA12 ILE 23 H 0.18 0.36 0.07 -0.55 8.25 8.31 2k4aA12 ILE 23 HA 0.30 -0.01 0.86 -0.75 4.18 4.58 2k4aA12 ILE 23 HB 0.22 0.12 -0.11 -0.04 1.89 2.08 2k4aA12 ILE 23 HG12 0.17 -0.02 -0.39 -0.04 1.49 1.21 2k4aA12 ILE 23 HG13 0.20 0.01 -0.17 -0.04 1.21 1.21 2k4aA12 ILE 23 HG23 0.31 0.01 -0.16 -0.04 0.93 1.05 2k4aA12 ILE 23 HD13 0.20 0.01 0.06 -0.04 0.88 1.12 2k4aA12 ILE 24 H 0.16 0.71 0.48 -0.55 8.25 9.05 2k4aA12 ILE 24 HA 0.09 0.04 0.57 -0.75 4.18 4.13 2k4aA12 ILE 24 HB 0.02 0.07 0.19 -0.04 1.89 2.13 2k4aA12 ILE 24 HG12 0.11 0.00 -0.08 -0.04 1.49 1.48 2k4aA12 ILE 24 HG13 0.17 -0.04 -0.10 -0.04 1.21 1.20 2k4aA12 ILE 24 HG23 -0.01 -0.01 -0.10 -0.04 0.93 0.77 2k4aA12 ILE 24 HD13 0.14 -0.02 -0.14 -0.04 0.88 0.82 2k4aA12 GLN 25 H 0.02 0.38 0.19 -0.55 8.47 8.52 2k4aA12 GLN 25 HA 0.03 0.10 0.60 -0.75 4.36 4.34 2k4aA12 GLN 25 HB2 -0.03 0.21 -0.12 -0.04 2.15 2.16 2k4aA12 GLN 25 HB3 0.00 -0.07 -0.02 -0.04 2.02 1.89 2k4aA12 GLN 25 HG2 -0.05 -0.05 -0.19 -0.04 2.40 2.07 2k4aA12 GLN 25 HG3 -0.07 -0.07 -0.07 -0.04 2.39 2.14 2k4aA12 GLN 25 HE21 -0.05 0.31 -0.37 -0.04 6.97 6.82 2k4aA12 GLN 25 HE22 -0.06 -0.09 -0.17 -0.04 7.69 7.33 2k4aA12 ALA 26 H -0.02 0.47 0.20 -0.55 8.40 8.51 2k4aA12 ALA 26 HA -0.03 0.38 1.08 -0.75 4.34 5.01 2k4aA12 ALA 26 HB3 0.02 -0.01 -0.00 -0.04 1.41 1.38 2k4aA12 ALA 27 H -0.02 0.37 0.30 -0.55 8.40 8.50 2k4aA12 ALA 27 HA -0.02 0.34 0.78 -0.75 4.34 4.69 2k4aA12 ALA 27 HB3 -0.04 -0.00 -0.02 -0.04 1.41 1.30 2k4aA12 GLU 28 H -0.01 0.22 0.18 -0.55 8.60 8.45 2k4aA12 GLU 28 HA -0.00 0.01 0.28 -0.75 4.29 3.83 2k4aA12 GLU 28 HB2 -0.01 0.17 0.03 -0.04 2.09 2.24 2k4aA12 GLU 28 HB3 -0.00 -0.02 0.16 -0.04 1.99 2.08 2k4aA12 GLU 28 HG2 -0.02 -0.06 -0.14 -0.04 2.34 2.08 2k4aA12 GLU 28 HG3 -0.02 -0.02 -0.06 -0.04 2.34 2.20 2k4aA12 LEU 29 H 0.01 0.19 -0.17 -0.55 8.37 7.85 2k4aA12 LEU 29 HA 0.02 0.14 0.36 -0.75 4.35 4.12 2k4aA12 LEU 29 HB2 0.03 -0.03 0.04 -0.04 1.64 1.63 2k4aA12 LEU 29 HB3 0.03 -0.01 -0.04 -0.04 1.64 1.58 2k4aA12 LEU 29 HG 0.02 -0.01 -0.22 -0.04 1.64 1.39 2k4aA12 LEU 29 HD13 0.04 -0.02 -0.15 -0.04 0.93 0.76 2k4aA12 LEU 29 HD23 0.03 0.01 -0.18 -0.04 0.89 0.71 2k4aA12 PRO 30 HA 0.01 0.03 0.35 -0.51 4.44 4.32 2k4aA12 PRO 30 HB2 0.02 -0.07 -0.07 -0.04 2.28 2.12 2k4aA12 PRO 30 HB3 0.02 0.02 0.11 -0.04 2.02 2.13 2k4aA12 PRO 30 HG2 0.02 0.10 0.17 -0.04 2.03 2.27 2k4aA12 PRO 30 HG3 0.02 0.13 0.17 -0.04 2.03 2.31 2k4aA12 PRO 30 HD2 0.03 -0.03 0.13 -0.04 3.68 3.77 2k4aA12 PRO 30 HD3 0.02 0.26 0.26 -0.04 3.65 4.15 2k4aA12 ALA 31 H 0.01 0.12 0.11 -0.55 8.40 8.09 2k4aA12 ALA 31 HA 0.01 0.04 0.36 -0.75 4.34 4.00 2k4aA12 ALA 31 HB3 0.01 0.01 -0.05 -0.04 1.41 1.34 2k4aA12 LEU 32 H 0.01 0.36 0.20 -0.55 8.37 8.40 2k4aA12 LEU 32 HA -0.00 0.21 0.88 -0.75 4.35 4.68 2k4aA12 LEU 32 HB2 -0.01 0.09 -0.05 -0.04 1.64 1.62 2k4aA12 LEU 32 HB3 -0.04 -0.14 0.08 -0.04 1.64 1.50 2k4aA12 LEU 32 HG -0.07 -0.15 0.08 -0.04 1.64 1.45 2k4aA12 LEU 32 HD13 -0.07 -0.02 0.08 -0.04 0.93 0.89 2k4aA12 LEU 32 HD23 -0.01 0.06 0.02 -0.04 0.89 0.93 2k4aA12 ASP 33 H 0.00 0.43 0.56 -0.55 8.40 8.85 2k4aA12 ASP 33 HA -0.00 0.07 0.55 -0.75 4.63 4.50 2k4aA12 ASP 33 HB2 0.01 -0.11 -0.01 -0.04 2.71 2.56 2k4aA12 ASP 33 HB3 0.01 -0.00 -0.29 -0.04 2.70 2.37 2k4aA12 MET 34 H -0.02 0.17 0.11 -0.55 8.47 8.18 2k4aA12 MET 34 HA -0.01 0.08 0.42 -0.75 4.52 4.26 2k4aA12 MET 34 HB2 -0.05 0.01 0.15 -0.04 2.15 2.22 2k4aA12 MET 34 HB3 -0.07 0.02 0.21 -0.04 2.03 2.16 2k4aA12 MET 34 HG2 -0.06 0.01 0.06 -0.04 2.63 2.60 2k4aA12 MET 34 HG3 -0.04 0.02 0.08 -0.04 2.56 2.58 2k4aA12 MET 34 HE3 -0.02 0.00 -0.02 -0.04 2.10 2.03 2k4aA12 GLY 35 H -0.00 0.62 0.28 -0.55 8.43 8.79 2k4aA12 GLY 35 HA2 -0.01 0.06 0.27 -0.51 4.01 3.83 2k4aA12 GLY 35 HA3 -0.00 0.09 0.38 -0.51 4.01 3.97 2k4aA12 GLY 36 H 0.00 0.12 0.16 -0.55 8.43 8.16 2k4aA12 GLY 36 HA2 0.00 0.01 0.35 -0.51 4.01 3.87 2k4aA12 GLY 36 HA3 0.00 0.06 0.36 -0.51 4.01 3.92 2k4aA12 THR 37 H 0.01 0.17 -0.25 -0.55 8.28 7.67 2k4aA12 THR 37 HA 0.02 0.21 0.52 -0.75 4.39 4.38 2k4aA12 THR 37 HB 0.03 -0.17 0.06 -0.04 4.32 4.20 2k4aA12 THR 37 HG23 0.02 0.06 -0.09 -0.04 1.22 1.17 2k4aA12 SER 38 H 0.03 0.31 0.19 -0.55 8.46 8.45 2k4aA12 SER 38 HA 0.02 -0.06 0.68 -0.75 4.49 4.38 2k4aA12 SER 38 HB2 0.04 0.22 -0.05 -0.04 3.95 4.12 2k4aA12 SER 38 HB3 0.02 -0.13 0.15 -0.04 3.93 3.93 2k4aA12 ASP 39 H 0.06 -0.02 0.05 -0.55 8.40 7.94 2k4aA12 ASP 39 HA 0.13 0.69 0.90 -0.75 4.63 5.60 2k4aA12 ASP 39 HB2 0.21 -0.35 -0.01 -0.04 2.71 2.51 2k4aA12 ASP 39 HB3 0.23 0.07 -0.02 -0.04 2.70 2.94 2k4aA12 PRO 40 HA 0.09 0.09 0.20 -0.51 4.44 4.31 2k4aA12 PRO 40 HB2 0.11 0.02 -0.16 -0.04 2.28 2.20 2k4aA12 PRO 40 HB3 0.07 -0.02 -0.10 -0.04 2.02 1.93 2k4aA12 PRO 40 HG2 0.13 0.01 0.07 -0.04 2.03 2.19 2k4aA12 PRO 40 HG3 0.07 0.16 0.04 -0.04 2.03 2.26 2k4aA12 PRO 40 HD2 0.14 0.36 0.15 -0.04 3.68 4.29 2k4aA12 PRO 40 HD3 0.08 -0.17 -0.58 -0.04 3.65 2.95 2k4aA12 TYR 41 H -0.01 1.03 0.35 -0.55 8.29 9.10 2k4aA12 TYR 41 HA 0.14 0.16 0.73 -0.75 4.56 4.83 2k4aA12 TYR 41 HB2 -0.14 0.16 -0.31 -0.04 3.06 2.72 2k4aA12 TYR 41 HB3 -0.12 -0.12 -0.23 -0.04 2.98 2.48 2k4aA12 TYR 41 HD2 0.05 0.03 -0.33 -0.04 7.15 6.86 2k4aA12 TYR 41 HE2 0.17 -0.00 -0.15 -0.04 6.85 6.83 2k4aA12 VAL 42 H 0.23 0.17 0.04 -0.55 8.24 8.12 2k4aA12 VAL 42 HA 0.06 0.15 0.73 -0.75 4.13 4.32 2k4aA12 VAL 42 HB 0.17 0.03 -0.20 -0.04 2.12 2.08 2k4aA12 VAL 42 HG13 0.17 0.01 -0.20 -0.04 0.97 0.91 2k4aA12 VAL 42 HG23 0.18 -0.01 -0.04 -0.04 0.95 1.04 2k4aA12 LYS 43 H 0.05 1.08 0.47 -0.55 8.42 9.46 2k4aA12 LYS 43 HA 0.21 0.20 1.14 -0.75 4.32 5.11 2k4aA12 LYS 43 HB2 0.36 0.06 0.04 -0.04 1.87 2.28 2k4aA12 LYS 43 HB3 0.38 -0.02 0.06 -0.04 1.79 2.17 2k4aA12 LYS 43 HG2 -0.07 0.06 0.13 -0.04 1.46 1.54 2k4aA12 LYS 43 HG3 0.04 -0.16 0.24 -0.04 1.46 1.55 2k4aA12 LYS 43 HD2 -0.29 -0.05 -0.05 -0.04 1.69 1.26 2k4aA12 LYS 43 HD3 0.11 0.02 -0.04 -0.04 1.68 1.73 2k4aA12 LYS 43 HE2 0.33 0.03 -0.02 -0.04 2.99 3.28 2k4aA12 LYS 43 HE3 -0.03 -0.04 -0.03 -0.04 2.99 2.85 2k4aA12 VAL 44 H -0.00 0.40 0.24 -0.55 8.24 8.33 2k4aA12 VAL 44 HA -0.29 0.04 0.69 -0.75 4.13 3.81 2k4aA12 VAL 44 HB -1.96 0.07 0.00 -0.04 2.12 0.19 2k4aA12 VAL 44 HG13 -0.68 -0.01 -0.06 -0.04 0.97 0.18 2k4aA12 VAL 44 HG23 -0.27 0.02 0.04 -0.04 0.95 0.70 2k4aA12 PHE 45 H -0.05 0.56 0.50 -0.55 8.34 8.79 2k4aA12 PHE 45 HA -0.10 0.20 0.78 -0.75 4.62 4.75 2k4aA12 PHE 45 HB2 -0.11 -0.00 -0.03 -0.04 3.15 2.97 2k4aA12 PHE 45 HB3 -0.07 -0.06 0.12 -0.04 3.06 3.00 2k4aA12 PHE 45 HD2 -0.07 0.01 -0.24 -0.04 7.28 6.94 2k4aA12 PHE 45 HE2 -0.04 -0.03 -0.03 -0.04 7.38 7.24 2k4aA12 PHE 45 HZ -0.05 -0.03 -0.01 -0.04 7.32 7.19 2k4aA12 LEU 46 H 0.20 0.30 0.22 -0.55 8.37 8.54 2k4aA12 LEU 46 HA 0.08 0.11 0.61 -0.75 4.35 4.39 2k4aA12 LEU 46 HB2 -0.10 0.03 -0.46 -0.04 1.64 1.07 2k4aA12 LEU 46 HB3 -0.03 -0.08 -0.04 -0.04 1.64 1.45 2k4aA12 LEU 46 HG -0.23 0.03 -0.11 -0.04 1.64 1.29 2k4aA12 LEU 46 HD13 0.12 0.02 0.00 -0.04 0.93 1.03 2k4aA12 LEU 46 HD23 0.22 0.03 0.10 -0.04 0.89 1.19 2k4aA12 LEU 47 H 0.07 0.23 0.21 -0.55 8.37 8.34 2k4aA12 LEU 47 HA 0.04 0.14 0.46 -0.75 4.35 4.23 2k4aA12 LEU 47 HB2 0.04 0.07 0.21 -0.04 1.64 1.91 2k4aA12 LEU 47 HB3 0.06 0.02 0.26 -0.04 1.64 1.93 2k4aA12 LEU 47 HG 0.04 0.01 -0.01 -0.04 1.64 1.63 2k4aA12 LEU 47 HD13 0.04 0.07 0.12 -0.04 0.93 1.12 2k4aA12 LEU 47 HD23 0.06 -0.05 0.05 -0.04 0.89 0.92 2k4aA12 PRO 48 HA 0.02 0.08 0.34 -0.51 4.44 4.36 2k4aA12 PRO 48 HB2 0.02 -0.01 0.01 -0.04 2.28 2.26 2k4aA12 PRO 48 HB3 0.02 0.06 0.06 -0.04 2.02 2.12 2k4aA12 PRO 48 HG2 0.02 0.04 0.10 -0.04 2.03 2.15 2k4aA12 PRO 48 HG3 0.02 0.06 0.10 -0.04 2.03 2.17 2k4aA12 PRO 48 HD2 0.03 0.05 0.26 -0.04 3.68 3.98 2k4aA12 PRO 48 HD3 0.02 0.16 0.18 -0.04 3.65 3.97 2k4aA12 ASP 49 H 0.03 -0.04 -0.55 -0.55 8.40 7.30 2k4aA12 ASP 49 HA 0.01 0.02 0.34 -0.75 4.63 4.24 2k4aA12 ASP 49 HB2 0.04 0.01 0.02 -0.04 2.71 2.73 2k4aA12 ASP 49 HB3 0.02 -0.05 0.01 -0.04 2.70 2.64 2k4aA12 LYS 50 H -0.00 0.51 -0.24 -0.55 8.42 8.13 2k4aA12 LYS 50 HA -0.04 0.00 0.24 -0.75 4.32 3.76 2k4aA12 LYS 50 HB2 -0.01 0.20 -0.22 -0.04 1.87 1.80 2k4aA12 LYS 50 HB3 -0.03 -0.08 0.23 -0.04 1.79 1.87 2k4aA12 LYS 50 HG2 0.03 0.09 -0.24 -0.04 1.46 1.29 2k4aA12 LYS 50 HG3 0.03 -0.08 -0.03 -0.04 1.46 1.33 2k4aA12 LYS 50 HD2 0.04 -0.02 0.13 -0.04 1.69 1.80 2k4aA12 LYS 50 HD3 0.13 -0.04 0.04 -0.04 1.68 1.77 2k4aA12 LYS 50 HE2 -0.06 0.02 0.13 -0.04 2.99 3.04 2k4aA12 LYS 50 HE3 0.01 -0.04 0.10 -0.04 2.99 3.01 2k4aA12 LYS 51 H -0.07 -0.04 -0.67 -0.55 8.42 7.09 2k4aA12 LYS 51 HA -0.06 0.11 0.55 -0.75 4.32 4.17 2k4aA12 LYS 51 HB2 -0.08 0.04 0.17 -0.04 1.87 1.96 2k4aA12 LYS 51 HB3 -0.05 -0.04 0.15 -0.04 1.79 1.81 2k4aA12 LYS 51 HG2 -0.03 0.03 0.00 -0.04 1.46 1.43 2k4aA12 LYS 51 HG3 -0.02 0.01 -0.02 -0.04 1.46 1.38 2k4aA12 LYS 51 HD2 -0.01 -0.03 0.02 -0.04 1.69 1.62 2k4aA12 LYS 51 HD3 -0.02 -0.03 -0.00 -0.04 1.68 1.59 2k4aA12 LYS 51 HE2 -0.01 -0.05 0.01 -0.04 2.99 2.89 2k4aA12 LYS 51 HE3 -0.01 0.05 0.01 -0.04 2.99 3.00 2k4aA12 LYS 52 H -0.11 0.71 -0.24 -0.55 8.42 8.23 2k4aA12 LYS 52 HA -0.05 -0.01 0.35 -0.75 4.32 3.86 2k4aA12 LYS 52 HB2 0.05 -0.06 -0.10 -0.04 1.87 1.72 2k4aA12 LYS 52 HB3 -0.10 0.12 0.29 -0.04 1.79 2.05 2k4aA12 LYS 52 HG2 -0.19 -0.21 -0.89 -0.04 1.46 0.13 2k4aA12 LYS 52 HG3 -0.16 -0.01 -0.46 -0.04 1.46 0.80 2k4aA12 LYS 52 HD2 -0.51 -0.07 -0.24 -0.04 1.69 0.83 2k4aA12 LYS 52 HD3 -0.23 -0.04 -0.18 -0.04 1.68 1.19 2k4aA12 LYS 52 HE2 -2.30 -0.15 -0.22 -0.04 2.99 0.27 2k4aA12 LYS 52 HE3 -0.48 0.04 0.04 -0.04 2.99 2.56 2k4aA12 LYS 53 H -0.00 0.15 0.01 -0.55 8.42 8.02 2k4aA12 LYS 53 HA -0.30 0.19 0.54 -0.75 4.32 3.99 2k4aA12 LYS 53 HB2 -0.18 0.18 -0.08 -0.04 1.87 1.75 2k4aA12 LYS 53 HB3 -0.09 -0.05 0.10 -0.04 1.79 1.71 2k4aA12 LYS 53 HG2 -0.12 -0.06 -0.13 -0.04 1.46 1.11 2k4aA12 LYS 53 HG3 -0.26 0.05 0.06 -0.04 1.46 1.26 2k4aA12 LYS 53 HD2 -0.08 -0.02 -0.00 -0.04 1.69 1.54 2k4aA12 LYS 53 HD3 -0.11 0.05 0.02 -0.04 1.68 1.60 2k4aA12 LYS 53 HE2 -0.05 -0.00 0.00 -0.04 2.99 2.90 2k4aA12 LYS 53 HE3 -0.07 -0.01 0.01 -0.04 2.99 2.89 2k4aA12 PHE 54 H -0.07 0.39 0.19 -0.55 8.34 8.30 2k4aA12 PHE 54 HA -0.05 0.17 0.91 -0.75 4.62 4.90 2k4aA12 PHE 54 HB2 0.03 0.03 -0.09 -0.04 3.15 3.08 2k4aA12 PHE 54 HB3 -0.09 -0.07 0.08 -0.04 3.06 2.95 2k4aA12 PHE 54 HD2 0.02 -0.02 -0.19 -0.04 7.28 7.05 2k4aA12 PHE 54 HE2 0.03 -0.05 -0.09 -0.04 7.38 7.24 2k4aA12 PHE 54 HZ 0.06 -0.02 -0.02 -0.04 7.32 7.30 2k4aA12 GLU 55 H -0.67 0.22 0.11 -0.55 8.60 7.72 2k4aA12 GLU 55 HA 0.07 0.16 1.00 -0.75 4.29 4.77 2k4aA12 GLU 55 HB2 -0.12 -0.02 -0.04 -0.04 2.09 1.86 2k4aA12 GLU 55 HB3 -0.32 -0.02 0.13 -0.04 1.99 1.75 2k4aA12 GLU 55 HG2 -0.60 0.08 -0.13 -0.04 2.34 1.64 2k4aA12 GLU 55 HG3 -0.23 0.02 -0.02 -0.04 2.34 2.07 2k4aA12 THR 56 H 0.20 0.43 0.14 -0.55 8.28 8.50 2k4aA12 THR 56 HA 0.11 0.02 0.43 -0.75 4.39 4.21 2k4aA12 THR 56 HB -0.09 0.02 0.07 -0.04 4.32 4.28 2k4aA12 THR 56 HG23 0.30 0.03 -0.02 -0.04 1.22 1.48 2k4aA12 LYS 57 H -0.35 0.06 0.13 -0.55 8.42 7.71 2k4aA12 LYS 57 HA -0.33 0.02 0.44 -0.75 4.32 3.69 2k4aA12 LYS 57 HB2 -0.12 -0.02 0.13 -0.04 1.87 1.82 2k4aA12 LYS 57 HB3 -0.51 -0.00 0.09 -0.04 1.79 1.33 2k4aA12 LYS 57 HG2 -0.23 0.22 -0.10 -0.04 1.46 1.31 2k4aA12 LYS 57 HG3 -0.08 -0.06 0.05 -0.04 1.46 1.33 2k4aA12 LYS 57 HD2 0.27 -0.05 0.01 -0.04 1.69 1.88 2k4aA12 LYS 57 HD3 0.24 0.02 -0.05 -0.04 1.68 1.85 2k4aA12 LYS 57 HE2 0.02 -0.06 0.02 -0.04 2.99 2.93 2k4aA12 LYS 57 HE3 0.13 -0.04 0.01 -0.04 2.99 3.05 2k4aA12 VAL 58 H -0.44 0.05 0.15 -0.55 8.24 7.45 2k4aA12 VAL 58 HA -0.31 0.10 0.23 -0.75 4.13 3.39 2k4aA12 VAL 58 HB -0.77 0.04 0.06 -0.04 2.12 1.41 2k4aA12 VAL 58 HG13 -0.33 -0.01 -0.02 -0.04 0.97 0.57 2k4aA12 VAL 58 HG23 -0.02 0.02 -0.15 -0.04 0.95 0.76 2k4aA12 HIS 59 H -0.05 0.15 -0.23 -0.55 8.41 7.74 2k4aA12 HIS 59 HA 0.04 0.17 0.82 -0.75 4.63 4.91 2k4aA12 HIS 59 HB2 0.06 0.02 0.11 -0.04 3.26 3.42 2k4aA12 HIS 59 HB3 0.06 -0.01 -0.02 -0.04 3.20 3.20 2k4aA12 HIS 59 HD2 0.13 -0.02 -0.11 -0.04 6.97 6.93 2k4aA12 HIS 59 HE1 -0.06 -0.24 -0.03 -0.04 7.75 7.37 2k4aA12 ARG 60 H 0.07 0.19 -0.11 -0.55 8.46 8.06 2k4aA12 ARG 60 HA 0.10 -0.11 0.30 -0.75 4.34 3.87 2k4aA12 ARG 60 HB2 0.06 0.01 -0.03 -0.04 1.90 1.91 2k4aA12 ARG 60 HB3 0.07 -0.00 0.05 -0.04 1.80 1.88 2k4aA12 ARG 60 HG2 0.05 0.00 0.03 -0.04 1.67 1.71 2k4aA12 ARG 60 HG3 0.07 -0.02 0.09 -0.04 1.67 1.77 2k4aA12 ARG 60 HD2 0.05 0.09 0.02 -0.04 3.22 3.33 2k4aA12 ARG 60 HD3 0.04 -0.02 -0.07 -0.04 3.22 3.13 2k4aA12 LYS 61 H 0.08 -0.07 -0.00 -0.55 8.42 7.88 2k4aA12 LYS 61 HA 0.05 -0.15 0.34 -0.75 4.32 3.81 2k4aA12 LYS 61 HB2 0.04 0.12 0.12 -0.04 1.87 2.10 2k4aA12 LYS 61 HB3 0.03 -0.03 -0.02 -0.04 1.79 1.73 2k4aA12 LYS 61 HG2 0.04 -0.06 -0.48 -0.04 1.46 0.93 2k4aA12 LYS 61 HG3 0.02 0.04 -0.13 -0.04 1.46 1.35 2k4aA12 LYS 61 HD2 0.02 0.00 -0.14 -0.04 1.69 1.53 2k4aA12 LYS 61 HD3 0.04 -0.06 -0.10 -0.04 1.68 1.51 2k4aA12 LYS 61 HE2 0.06 -0.04 -0.08 -0.04 2.99 2.88 2k4aA12 LYS 61 HE3 0.02 0.06 -0.07 -0.04 2.99 2.96 2k4aA12 THR 62 H 0.06 0.60 0.32 -0.55 8.28 8.70 2k4aA12 THR 62 HA 0.03 0.01 0.50 -0.75 4.39 4.17 2k4aA12 THR 62 HB 0.06 0.28 -0.17 -0.04 4.32 4.45 2k4aA12 THR 62 HG23 0.10 0.05 -0.12 -0.04 1.22 1.21 2k4aA12 LEU 63 H 0.01 0.19 0.15 -0.55 8.37 8.18 2k4aA12 LEU 63 HA 0.02 0.22 0.82 -0.75 4.35 4.65 2k4aA12 LEU 63 HB2 0.00 0.00 0.08 -0.04 1.64 1.69 2k4aA12 LEU 63 HB3 0.01 -0.04 0.14 -0.04 1.64 1.71 2k4aA12 LEU 63 HG 0.01 -0.04 0.06 -0.04 1.64 1.63 2k4aA12 LEU 63 HD13 0.01 0.07 0.03 -0.04 0.93 0.99 2k4aA12 LEU 63 HD23 0.02 0.05 -0.18 -0.04 0.89 0.74 2k4aA12 ASN 64 H 0.00 0.02 -0.13 -0.55 8.53 7.87 2k4aA12 ASN 64 HA -0.02 0.35 0.86 -0.75 4.76 5.19 2k4aA12 ASN 64 HB2 -0.02 -0.07 0.00 -0.04 2.88 2.75 2k4aA12 ASN 64 HB3 -0.02 -0.04 0.19 -0.04 2.79 2.88 2k4aA12 ASN 64 HD21 -0.03 -0.04 0.12 -0.04 7.03 7.04 2k4aA12 ASN 64 HD22 -0.04 -0.02 -0.05 -0.04 7.74 7.59 2k4aA12 PRO 65 HA -0.10 0.09 0.62 -0.51 4.44 4.54 2k4aA12 PRO 65 HB2 -0.67 0.05 -0.03 -0.04 2.28 1.60 2k4aA12 PRO 65 HB3 -0.16 0.06 -0.00 -0.04 2.02 1.88 2k4aA12 PRO 65 HG2 -0.08 -0.10 0.04 -0.04 2.03 1.86 2k4aA12 PRO 65 HG3 -0.00 0.10 -0.08 -0.04 2.03 2.01 2k4aA12 PRO 65 HD2 -0.03 0.22 -0.21 -0.04 3.68 3.62 2k4aA12 PRO 65 HD3 -0.01 0.04 -0.63 -0.04 3.65 3.02 2k4aA12 VAL 66 H -0.04 0.20 0.23 -0.55 8.24 8.08 2k4aA12 VAL 66 HA 0.01 0.12 0.95 -0.75 4.13 4.46 2k4aA12 VAL 66 HB 0.00 -0.00 0.04 -0.04 2.12 2.12 2k4aA12 VAL 66 HG13 -0.03 0.03 -0.09 -0.04 0.97 0.84 2k4aA12 VAL 66 HG23 0.00 0.00 -0.03 -0.04 0.95 0.89 2k4aA12 PHE 67 H 0.12 0.34 0.29 -0.55 8.34 8.54 2k4aA12 PHE 67 HA 0.05 0.10 0.57 -0.75 4.62 4.58 2k4aA12 PHE 67 HB2 0.05 0.12 -0.47 -0.04 3.15 2.81 2k4aA12 PHE 67 HB3 0.11 -0.09 -0.12 -0.04 3.06 2.93 2k4aA12 PHE 67 HD2 0.18 0.03 -0.22 -0.04 7.28 7.23 2k4aA12 PHE 67 HE2 0.12 -0.02 -0.01 -0.04 7.38 7.43 2k4aA12 PHE 67 HZ 0.08 -0.03 0.02 -0.04 7.32 7.36 2k4aA12 ASN 68 H 0.20 0.31 0.29 -0.55 8.53 8.79 2k4aA12 ASN 68 HA 0.14 0.45 0.55 -0.75 4.76 5.15 2k4aA12 ASN 68 HB2 0.04 -0.08 -0.06 -0.04 2.88 2.73 2k4aA12 ASN 68 HB3 0.00 0.17 0.30 -0.04 2.79 3.22 2k4aA12 ASN 68 HD21 0.06 0.01 0.09 -0.04 7.03 7.14 2k4aA12 ASN 68 HD22 0.05 -0.05 -0.08 -0.04 7.74 7.61 2k4aA12 GLU 69 H 0.28 0.14 0.08 -0.55 8.60 8.56 2k4aA12 GLU 69 HA 0.35 0.15 0.64 -0.75 4.29 4.68 2k4aA12 GLU 69 HB2 0.36 0.01 -0.03 -0.04 2.09 2.39 2k4aA12 GLU 69 HB3 0.21 -0.04 0.01 -0.04 1.99 2.12 2k4aA12 GLU 69 HG2 0.18 -0.03 -0.13 -0.04 2.34 2.31 2k4aA12 GLU 69 HG3 0.03 0.06 -0.27 -0.04 2.34 2.11 2k4aA12 GLN 70 H 0.10 0.16 0.12 -0.55 8.47 8.31 2k4aA12 GLN 70 HA 0.05 0.23 0.82 -0.75 4.36 4.70 2k4aA12 GLN 70 HB2 0.04 0.05 0.03 -0.04 2.15 2.23 2k4aA12 GLN 70 HB3 -0.01 -0.03 0.14 -0.04 2.02 2.08 2k4aA12 GLN 70 HG2 0.01 0.03 -0.14 -0.04 2.40 2.26 2k4aA12 GLN 70 HG3 -0.00 -0.02 -0.09 -0.04 2.39 2.24 2k4aA12 GLN 70 HE21 -0.06 -0.05 -0.28 -0.04 6.97 6.53 2k4aA12 GLN 70 HE22 -0.03 0.01 -0.14 -0.04 7.69 7.50 2k4aA12 PHE 71 H 0.10 1.01 0.30 -0.55 8.34 9.19 2k4aA12 PHE 71 HA -0.46 0.08 0.74 -0.75 4.62 4.22 2k4aA12 PHE 71 HB2 -0.08 -0.02 -0.02 -0.04 3.15 2.99 2k4aA12 PHE 71 HB3 0.00 0.08 0.20 -0.04 3.06 3.30 2k4aA12 PHE 71 HD2 -0.01 -0.01 -0.14 -0.04 7.28 7.08 2k4aA12 PHE 71 HE2 0.08 0.03 -0.15 -0.04 7.38 7.29 2k4aA12 PHE 71 HZ -0.29 0.08 -0.13 -0.04 7.32 6.94 2k4aA12 THR 72 H -0.06 0.22 0.10 -0.55 8.28 8.00 2k4aA12 THR 72 HA -0.14 0.09 0.53 -0.75 4.39 4.12 2k4aA12 THR 72 HB 0.02 -0.01 0.19 -0.04 4.32 4.48 2k4aA12 THR 72 HG23 -0.03 0.00 -0.12 -0.04 1.22 1.03 2k4aA12 PHE 73 H -0.34 0.62 0.35 -0.55 8.34 8.42 2k4aA12 PHE 73 HA -0.50 0.08 0.51 -0.75 4.62 3.95 2k4aA12 PHE 73 HB2 -0.89 0.01 0.08 -0.04 3.15 2.31 2k4aA12 PHE 73 HB3 -0.31 -0.18 0.37 -0.04 3.06 2.90 2k4aA12 PHE 73 HD2 -0.13 -0.04 -0.20 -0.04 7.28 6.87 2k4aA12 PHE 73 HE2 0.06 -0.05 -0.10 -0.04 7.38 7.25 2k4aA12 PHE 73 HZ 0.04 -0.07 -0.17 -0.04 7.32 7.08 2k4aA12 LYS 74 H -0.14 0.34 0.27 -0.55 8.42 8.33 2k4aA12 LYS 74 HA -0.01 -0.01 0.56 -0.75 4.32 4.11 2k4aA12 LYS 74 HB2 -0.07 0.32 0.30 -0.04 1.87 2.38 2k4aA12 LYS 74 HB3 -0.04 -0.04 0.07 -0.04 1.79 1.74 2k4aA12 LYS 74 HG2 -0.02 0.08 0.03 -0.04 1.46 1.51 2k4aA12 LYS 74 HG3 -0.01 -0.04 0.03 -0.04 1.46 1.40 2k4aA12 LYS 74 HD2 -0.02 -0.01 -0.07 -0.04 1.69 1.55 2k4aA12 LYS 74 HD3 -0.01 -0.05 -0.04 -0.04 1.68 1.54 2k4aA12 LYS 74 HE2 -0.02 0.03 0.01 -0.04 2.99 2.97 2k4aA12 LYS 74 HE3 -0.02 0.03 -0.01 -0.04 2.99 2.95 2k4aA12 VAL 75 H 0.05 0.28 0.31 -0.55 8.24 8.34 2k4aA12 VAL 75 HA 0.03 0.05 0.36 -0.75 4.13 3.81 2k4aA12 VAL 75 HB 0.34 0.01 -0.49 -0.04 2.12 1.94 2k4aA12 VAL 75 HG13 0.22 -0.03 -0.28 -0.04 0.97 0.83 2k4aA12 VAL 75 HG23 0.06 0.02 0.09 -0.04 0.95 1.09 2k4aA12 PRO 76 HA -0.20 0.12 0.46 -0.51 4.44 4.32 2k4aA12 PRO 76 HB2 -0.16 -0.22 0.08 -0.04 2.28 1.93 2k4aA12 PRO 76 HB3 -0.25 0.10 0.14 -0.04 2.02 1.96 2k4aA12 PRO 76 HG2 -0.06 0.04 0.09 -0.04 2.03 2.06 2k4aA12 PRO 76 HG3 -0.08 0.15 0.11 -0.04 2.03 2.17 2k4aA12 PRO 76 HD2 -0.01 0.05 0.18 -0.04 3.68 3.85 2k4aA12 PRO 76 HD3 -0.02 0.21 0.19 -0.04 3.65 3.99 2k4aA12 TYR 77 H -0.39 0.20 0.17 -0.55 8.29 7.73 2k4aA12 TYR 77 HA -0.22 0.11 0.29 -0.75 4.56 3.99 2k4aA12 TYR 77 HB2 -0.97 0.05 -0.01 -0.04 3.06 2.09 2k4aA12 TYR 77 HB3 -0.55 0.05 0.07 -0.04 2.98 2.52 2k4aA12 TYR 77 HD2 0.06 0.07 -0.10 -0.04 7.15 7.14 2k4aA12 TYR 77 HE2 0.13 0.02 0.08 -0.04 6.85 7.03 2k4aA12 SER 78 H -0.44 0.05 -0.31 -0.55 8.46 7.21 2k4aA12 SER 78 HA 0.21 0.10 0.35 -0.75 4.49 4.40 2k4aA12 SER 78 HB2 -0.04 0.04 -0.05 -0.04 3.95 3.85 2k4aA12 SER 78 HB3 0.08 0.05 0.05 -0.04 3.93 4.06 2k4aA12 GLU 79 H -0.05 0.20 -0.34 -0.55 8.60 7.86 2k4aA12 GLU 79 HA 0.02 0.12 0.58 -0.75 4.29 4.27 2k4aA12 GLU 79 HB2 -0.02 -0.07 0.09 -0.04 2.09 2.05 2k4aA12 GLU 79 HB3 0.02 0.05 -0.05 -0.04 1.99 1.97 2k4aA12 GLU 79 HG2 0.02 -0.02 0.01 -0.04 2.34 2.31 2k4aA12 GLU 79 HG3 0.01 -0.01 0.00 -0.04 2.34 2.30 2k4aA12 LEU 80 H 0.02 0.75 -0.08 -0.55 8.37 8.52 2k4aA12 LEU 80 HA 0.09 -0.02 0.22 -0.75 4.35 3.89 2k4aA12 LEU 80 HB2 -0.05 -0.01 -0.08 -0.04 1.64 1.46 2k4aA12 LEU 80 HB3 0.00 0.00 0.04 -0.04 1.64 1.65 2k4aA12 LEU 80 HG 0.02 -0.08 -0.48 -0.04 1.64 1.06 2k4aA12 LEU 80 HD13 -0.11 0.01 -0.08 -0.04 0.93 0.70 2k4aA12 LEU 80 HD23 0.22 -0.03 -0.10 -0.04 0.89 0.93 2k4aA12 GLY 81 H 0.08 0.26 -0.72 -0.55 8.43 7.51 2k4aA12 GLY 81 HA2 0.06 -0.00 0.17 -0.51 4.01 3.72 2k4aA12 GLY 81 HA3 0.06 0.08 0.20 -0.51 4.01 3.84 2k4aA12 GLY 82 H 0.05 0.62 -0.32 -0.55 8.43 8.23 2k4aA12 GLY 82 HA2 0.04 0.13 0.77 -0.51 4.01 4.43 2k4aA12 GLY 82 HA3 0.04 -0.02 0.31 -0.51 4.01 3.83 2k4aA12 LYS 83 H 0.07 0.88 -0.16 -0.55 8.42 8.66 2k4aA12 LYS 83 HA 0.10 0.06 0.85 -0.75 4.32 4.58 2k4aA12 LYS 83 HB2 0.17 0.10 0.14 -0.04 1.87 2.24 2k4aA12 LYS 83 HB3 0.32 -0.03 -0.10 -0.04 1.79 1.94 2k4aA12 LYS 83 HG2 0.20 0.02 -0.13 -0.04 1.46 1.51 2k4aA12 LYS 83 HG3 0.11 -0.06 -0.08 -0.04 1.46 1.39 2k4aA12 LYS 83 HD2 0.07 0.00 -0.53 -0.04 1.69 1.19 2k4aA12 LYS 83 HD3 0.09 0.11 -0.27 -0.04 1.68 1.56 2k4aA12 LYS 83 HE2 0.05 0.04 -0.23 -0.04 2.99 2.80 2k4aA12 LYS 83 HE3 0.08 -0.04 -0.30 -0.04 2.99 2.68 2k4aA12 THR 84 H 0.10 0.12 0.16 -0.55 8.28 8.12 2k4aA12 THR 84 HA 0.09 0.09 0.92 -0.75 4.39 4.73 2k4aA12 THR 84 HB 0.06 -0.05 0.11 -0.04 4.32 4.40 2k4aA12 THR 84 HG23 0.05 0.02 -0.15 -0.04 1.22 1.10 2k4aA12 LEU 85 H 0.12 0.50 0.32 -0.55 8.37 8.77 2k4aA12 LEU 85 HA 0.35 0.08 0.54 -0.75 4.35 4.57 2k4aA12 LEU 85 HB2 0.15 0.01 0.11 -0.04 1.64 1.88 2k4aA12 LEU 85 HB3 0.13 -0.03 0.20 -0.04 1.64 1.90 2k4aA12 LEU 85 HG 0.61 0.06 -0.01 -0.04 1.64 2.25 2k4aA12 LEU 85 HD13 0.10 -0.01 -0.08 -0.04 0.93 0.91 2k4aA12 LEU 85 HD23 0.09 -0.01 -0.35 -0.04 0.89 0.57 2k4aA12 VAL 86 H 0.10 0.40 0.22 -0.55 8.24 8.41 2k4aA12 VAL 86 HA -0.18 0.23 1.00 -0.75 4.13 4.42 2k4aA12 VAL 86 HB -0.07 0.03 -0.08 -0.04 2.12 1.96 2k4aA12 VAL 86 HG13 0.02 0.06 -0.35 -0.04 0.97 0.66 2k4aA12 VAL 86 HG23 0.05 -0.00 -0.29 -0.04 0.95 0.67 2k4aA12 MET 87 H -0.56 0.93 0.36 -0.55 8.47 8.65 2k4aA12 MET 87 HA -0.12 0.21 0.96 -0.75 4.52 4.82 2k4aA12 MET 87 HB2 -0.23 -0.02 -0.11 -0.04 2.15 1.75 2k4aA12 MET 87 HB3 -0.82 -0.01 -0.03 -0.04 2.03 1.12 2k4aA12 MET 87 HG2 0.23 -0.05 -0.37 -0.04 2.63 2.40 2k4aA12 MET 87 HG3 0.01 0.19 -0.29 -0.04 2.56 2.42 2k4aA12 MET 87 HE3 0.50 -0.00 -0.18 -0.04 2.10 2.38 2k4aA12 ALA 88 H -0.03 0.61 0.31 -0.55 8.40 8.75 2k4aA12 ALA 88 HA 0.01 0.11 1.19 -0.75 4.34 4.89 2k4aA12 ALA 88 HB3 -0.13 0.03 -0.02 -0.04 1.41 1.25 2k4aA12 VAL 89 H 0.04 0.78 0.33 -0.55 8.24 8.84 2k4aA12 VAL 89 HA -0.01 0.13 0.83 -0.75 4.13 4.33 2k4aA12 VAL 89 HB 0.10 -0.02 -0.16 -0.04 2.12 2.00 2k4aA12 VAL 89 HG13 0.07 -0.00 -0.04 -0.04 0.97 0.95 2k4aA12 VAL 89 HG23 0.06 -0.02 -0.40 -0.04 0.95 0.55 2k4aA12 TYR 90 H -0.35 0.96 0.40 -0.55 8.29 8.75 2k4aA12 TYR 90 HA -0.14 0.06 0.90 -0.75 4.56 4.62 2k4aA12 TYR 90 HB2 -0.41 0.01 0.02 -0.04 3.06 2.64 2k4aA12 TYR 90 HB3 -1.11 0.03 0.01 -0.04 2.98 1.88 2k4aA12 TYR 90 HD2 0.08 -0.02 -0.08 -0.04 7.15 7.09 2k4aA12 TYR 90 HE2 0.04 -0.08 -0.28 -0.04 6.85 6.49 2k4aA12 ASP 91 H -0.12 0.27 0.17 -0.55 8.40 8.17 2k4aA12 ASP 91 HA 0.06 0.23 0.42 -0.75 4.63 4.58 2k4aA12 ASP 91 HB2 -0.00 0.10 0.02 -0.04 2.71 2.78 2k4aA12 ASP 91 HB3 -0.09 0.08 0.19 -0.04 2.70 2.84 2k4aA12 PHE 92 H 0.19 0.11 0.14 -0.55 8.34 8.22 2k4aA12 PHE 92 HA 0.34 0.23 0.87 -0.75 4.62 5.31 2k4aA12 PHE 92 HB2 0.21 0.17 -0.00 -0.04 3.15 3.48 2k4aA12 PHE 92 HB3 0.08 -0.06 0.16 -0.04 3.06 3.19 2k4aA12 PHE 92 HD2 0.09 0.03 -0.00 -0.04 7.28 7.36 2k4aA12 PHE 92 HE2 -0.04 0.03 -0.01 -0.04 7.38 7.31 2k4aA12 PHE 92 HZ -0.04 0.02 -0.01 -0.04 7.32 7.25 2k4aA12 ASP 93 H -0.37 0.13 -0.24 -0.55 8.40 7.36 2k4aA12 ASP 93 HA -0.09 0.01 0.30 -0.75 4.63 4.10 2k4aA12 ASP 93 HB2 -0.11 0.04 0.03 -0.04 2.71 2.63 2k4aA12 ASP 93 HB3 -0.21 0.02 0.03 -0.04 2.70 2.50 2k4aA12 ARG 94 H -0.51 0.04 -0.52 -0.55 8.46 6.92 2k4aA12 ARG 94 HA -0.17 0.05 0.20 -0.75 4.34 3.67 2k4aA12 ARG 94 HB2 -0.03 0.22 0.19 -0.04 1.90 2.24 2k4aA12 ARG 94 HB3 -0.04 -0.02 0.22 -0.04 1.80 1.91 2k4aA12 ARG 94 HG2 -0.04 -0.04 0.01 -0.04 1.67 1.56 2k4aA12 ARG 94 HG3 -0.53 -0.01 -0.09 -0.04 1.67 1.00 2k4aA12 ARG 94 HD2 0.40 -0.09 -0.01 -0.04 3.22 3.48 2k4aA12 ARG 94 HD3 0.08 0.04 -0.15 -0.04 3.22 3.16 2k4aA12 PHE 95 H -0.13 -0.16 -0.33 -0.55 8.34 7.17 2k4aA12 PHE 95 HA -0.06 0.17 0.61 -0.75 4.62 4.59 2k4aA12 PHE 95 HB2 -0.06 0.17 -0.16 -0.04 3.15 3.06 2k4aA12 PHE 95 HB3 -0.09 -0.14 -0.08 -0.04 3.06 2.70 2k4aA12 PHE 95 HD2 -0.04 -0.01 0.00 -0.04 7.28 7.19 2k4aA12 PHE 95 HE2 -0.02 -0.00 -0.02 -0.04 7.38 7.29 2k4aA12 PHE 95 HZ -0.02 -0.00 -0.02 -0.04 7.32 7.23 2k4aA12 SER 96 H -0.06 -0.03 0.03 -0.55 8.46 7.85 2k4aA12 SER 96 HA -0.37 0.21 0.43 -0.75 4.49 4.00 2k4aA12 SER 96 HB2 -0.15 -0.22 0.13 -0.04 3.95 3.66 2k4aA12 SER 96 HB3 -0.10 0.10 0.18 -0.04 3.93 4.07 2k4aA12 LYS 97 H -0.09 0.13 0.11 -0.55 8.42 8.02 2k4aA12 LYS 97 HA 0.02 0.22 0.59 -0.75 4.32 4.40 2k4aA12 LYS 97 HB2 -0.01 -0.06 0.04 -0.04 1.87 1.80 2k4aA12 LYS 97 HB3 0.03 0.08 0.10 -0.04 1.79 1.96 2k4aA12 LYS 97 HG2 -0.07 -0.04 -0.02 -0.04 1.46 1.28 2k4aA12 LYS 97 HG3 -0.03 0.01 0.02 -0.04 1.46 1.42 2k4aA12 LYS 97 HD2 -0.03 0.06 -0.01 -0.04 1.69 1.68 2k4aA12 LYS 97 HD3 -0.04 0.00 -0.01 -0.04 1.68 1.60 2k4aA12 LYS 97 HE2 0.03 0.02 0.10 -0.04 2.99 3.09 2k4aA12 LYS 97 HE3 0.00 0.01 0.03 -0.04 2.99 2.99 2k4aA12 HIS 98 H -0.16 -0.13 -0.40 -0.55 8.41 7.17 2k4aA12 HIS 98 HA -0.19 -0.18 0.31 -0.75 4.63 3.81 2k4aA12 HIS 98 HB2 -0.11 0.30 0.09 -0.04 3.26 3.49 2k4aA12 HIS 98 HB3 -0.92 0.09 0.06 -0.04 3.20 2.39 2k4aA12 HIS 98 HD2 -0.14 0.21 -0.35 -0.04 6.97 6.64 2k4aA12 HIS 98 HE1 -0.82 0.03 -0.06 -0.04 7.75 6.86 2k4aA12 ASP 99 H -0.05 0.01 0.11 -0.55 8.40 7.93 2k4aA12 ASP 99 HA 0.19 0.23 0.79 -0.75 4.63 5.09 2k4aA12 ASP 99 HB2 0.04 0.01 -0.03 -0.04 2.71 2.69 2k4aA12 ASP 99 HB3 0.03 -0.03 0.06 -0.04 2.70 2.71 2k4aA12 ILE 100 H 0.16 0.16 0.11 -0.55 8.25 8.14 2k4aA12 ILE 100 HA 0.29 0.12 0.77 -0.75 4.18 4.61 2k4aA12 ILE 100 HB -0.03 0.03 0.22 -0.04 1.89 2.07 2k4aA12 ILE 100 HG12 -0.61 0.02 -0.05 -0.04 1.49 0.81 2k4aA12 ILE 100 HG13 -0.12 -0.02 0.05 -0.04 1.21 1.07 2k4aA12 ILE 100 HG23 -0.07 -0.00 -0.11 -0.04 0.93 0.71 2k4aA12 ILE 100 HD13 -0.35 0.00 -0.03 -0.04 0.88 0.47 2k4aA12 ILE 101 H 0.10 0.35 0.14 -0.55 8.25 8.29 2k4aA12 ILE 101 HA 0.04 -0.02 0.29 -0.75 4.18 3.74 2k4aA12 ILE 101 HB 0.04 0.04 0.02 -0.04 1.89 1.95 2k4aA12 ILE 101 HG12 0.05 0.08 0.14 -0.04 1.49 1.72 2k4aA12 ILE 101 HG13 0.05 -0.02 -0.08 -0.04 1.21 1.11 2k4aA12 ILE 101 HG23 0.03 0.02 -0.06 -0.04 0.93 0.88 2k4aA12 ILE 101 HD13 0.05 -0.03 -0.17 -0.04 0.88 0.69 2k4aA12 GLY 102 H 0.04 0.28 -0.25 -0.55 8.43 7.96 2k4aA12 GLY 102 HA2 0.03 -0.16 0.57 -0.51 4.01 3.93 2k4aA12 GLY 102 HA3 0.05 0.07 0.21 -0.51 4.01 3.83 2k4aA12 GLU 103 H 0.06 1.14 0.42 -0.55 8.60 9.67 2k4aA12 GLU 103 HA 0.11 0.02 0.83 -0.75 4.29 4.50 2k4aA12 GLU 103 HB2 -0.05 0.09 -0.02 -0.04 2.09 2.06 2k4aA12 GLU 103 HB3 -0.04 -0.04 -0.15 -0.04 1.99 1.72 2k4aA12 GLU 103 HG2 -0.01 -0.05 -0.15 -0.04 2.34 2.09 2k4aA12 GLU 103 HG3 0.01 0.03 -0.33 -0.04 2.34 2.02 2k4aA12 PHE 104 H -0.05 0.85 0.42 -0.55 8.34 9.01 2k4aA12 PHE 104 HA 0.06 0.10 0.62 -0.75 4.62 4.64 2k4aA12 PHE 104 HB2 0.10 0.11 0.16 -0.04 3.15 3.48 2k4aA12 PHE 104 HB3 0.08 -0.02 -0.18 -0.04 3.06 2.91 2k4aA12 PHE 104 HD2 0.16 0.01 -0.22 -0.04 7.28 7.19 2k4aA12 PHE 104 HE2 0.20 -0.04 -0.21 -0.04 7.38 7.29 2k4aA12 PHE 104 HZ 0.20 -0.04 -0.18 -0.04 7.32 7.27 2k4aA12 LYS 105 H 0.24 0.29 0.21 -0.55 8.42 8.61 2k4aA12 LYS 105 HA -0.12 0.14 0.74 -0.75 4.32 4.33 2k4aA12 LYS 105 HB2 0.03 0.04 -0.02 -0.04 1.87 1.88 2k4aA12 LYS 105 HB3 -0.04 -0.05 0.01 -0.04 1.79 1.67 2k4aA12 LYS 105 HG2 0.07 -0.05 -0.03 -0.04 1.46 1.41 2k4aA12 LYS 105 HG3 0.04 0.00 -0.15 -0.04 1.46 1.31 2k4aA12 LYS 105 HD2 -0.01 -0.05 -0.36 -0.04 1.69 1.23 2k4aA12 LYS 105 HD3 0.02 0.02 -0.16 -0.04 1.68 1.52 2k4aA12 LYS 105 HE2 0.01 -0.00 -0.14 -0.04 2.99 2.81 2k4aA12 LYS 105 HE3 -0.02 0.02 -0.16 -0.04 2.99 2.78 2k4aA12 VAL 106 H 0.09 0.77 0.28 -0.55 8.24 8.83 2k4aA12 VAL 106 HA 0.12 0.18 0.69 -0.75 4.13 4.36 2k4aA12 VAL 106 HB 0.26 0.03 -0.24 -0.04 2.12 2.13 2k4aA12 VAL 106 HG13 0.12 -0.03 -0.11 -0.04 0.97 0.91 2k4aA12 VAL 106 HG23 0.11 0.02 -0.13 -0.04 0.95 0.91 2k4aA12 PRO 107 HA 0.05 0.07 0.64 -0.51 4.44 4.70 2k4aA12 PRO 107 HB2 0.03 -0.09 0.11 -0.04 2.28 2.29 2k4aA12 PRO 107 HB3 0.04 0.07 0.06 -0.04 2.02 2.15 2k4aA12 PRO 107 HG2 0.04 0.06 0.07 -0.04 2.03 2.16 2k4aA12 PRO 107 HG3 0.05 0.06 0.02 -0.04 2.03 2.11 2k4aA12 PRO 107 HD2 0.06 0.14 0.11 -0.04 3.68 3.95 2k4aA12 PRO 107 HD3 0.08 0.18 0.16 -0.04 3.65 4.03 2k4aA12 MET 108 H 0.04 0.42 0.35 -0.55 8.47 8.74 2k4aA12 MET 108 HA -0.01 0.04 0.25 -0.75 4.52 4.05 2k4aA12 MET 108 HB2 0.02 0.27 0.10 -0.04 2.15 2.51 2k4aA12 MET 108 HB3 -0.01 -0.07 -0.11 -0.04 2.03 1.79 2k4aA12 MET 108 HG2 0.00 0.18 0.14 -0.04 2.63 2.91 2k4aA12 MET 108 HG3 -0.22 -0.08 0.00 -0.04 2.56 2.22 2k4aA12 MET 108 HE3 -0.12 0.01 -0.04 -0.04 2.10 1.90 2k4aA12 ASN 109 H 0.03 0.15 -0.30 -0.55 8.53 7.87 2k4aA12 ASN 109 HA 0.02 0.00 0.35 -0.75 4.76 4.37 2k4aA12 ASN 109 HB2 0.03 0.40 0.20 -0.04 2.88 3.46 2k4aA12 ASN 109 HB3 0.02 -0.09 0.00 -0.04 2.79 2.68 2k4aA12 ASN 109 HD21 0.02 0.15 0.02 -0.04 7.03 7.18 2k4aA12 ASN 109 HD22 0.01 -0.06 -0.00 -0.04 7.74 7.64 2k4aA12 THR 110 H 0.01 0.42 -0.45 -0.55 8.28 7.72 2k4aA12 THR 110 HA -0.01 0.12 0.72 -0.75 4.39 4.46 2k4aA12 THR 110 HB 0.01 -0.06 0.01 -0.04 4.32 4.23 2k4aA12 THR 110 HG23 0.02 0.05 0.02 -0.04 1.22 1.28 2k4aA12 VAL 111 H -0.01 0.74 -0.57 -0.55 8.24 7.86 2k4aA12 VAL 111 HA -0.01 0.09 0.78 -0.75 4.13 4.23 2k4aA12 VAL 111 HB 0.00 -0.03 0.06 -0.04 2.12 2.11 2k4aA12 VAL 111 HG13 0.01 -0.02 -0.11 -0.04 0.97 0.80 2k4aA12 VAL 111 HG23 0.04 0.03 -0.37 -0.04 0.95 0.61 2k4aA12 ASP 112 H -0.07 0.13 -0.10 -0.55 8.40 7.81 2k4aA12 ASP 112 HA -0.28 0.09 0.38 -0.75 4.63 4.06 2k4aA12 ASP 112 HB2 -0.32 0.01 0.04 -0.04 2.71 2.39 2k4aA12 ASP 112 HB3 -0.16 0.08 0.08 -0.04 2.70 2.66 2k4aA12 PHE 113 H -0.98 0.17 0.05 -0.55 8.34 7.02 2k4aA12 PHE 113 HA -0.15 0.18 0.62 -0.75 4.62 4.51 2k4aA12 PHE 113 HB2 -1.00 -0.01 0.09 -0.04 3.15 2.19 2k4aA12 PHE 113 HB3 -0.34 0.08 -0.05 -0.04 3.06 2.71 2k4aA12 PHE 113 HD2 -0.87 0.08 -0.00 -0.04 7.28 6.45 2k4aA12 PHE 113 HE2 -0.28 0.05 -0.06 -0.04 7.38 7.05 2k4aA12 PHE 113 HZ -0.14 -0.00 -0.11 -0.04 7.32 7.03 2k4aA12 GLY 114 H -0.18 0.24 -0.61 -0.55 8.43 7.33 2k4aA12 GLY 114 HA2 -0.26 0.07 0.37 -0.51 4.01 3.69 2k4aA12 GLY 114 HA3 -0.21 0.02 0.23 -0.51 4.01 3.53 2k4aA12 HIS 115 H 0.06 0.04 -0.35 -0.55 8.41 7.62 2k4aA12 HIS 115 HA 0.14 0.17 0.61 -0.75 4.63 4.80 2k4aA12 HIS 115 HB2 0.03 -0.06 0.03 -0.04 3.26 3.23 2k4aA12 HIS 115 HB3 0.05 0.03 0.06 -0.04 3.20 3.29 2k4aA12 HIS 115 HD2 0.07 -0.04 0.14 -0.04 6.97 7.10 2k4aA12 HIS 115 HE1 0.01 -0.03 -0.01 -0.04 7.75 7.67 2k4aA12 VAL 116 H 0.17 0.21 0.16 -0.55 8.24 8.23 2k4aA12 VAL 116 HA 0.12 0.16 0.92 -0.75 4.13 4.58 2k4aA12 VAL 116 HB 0.07 0.11 -0.04 -0.04 2.12 2.22 2k4aA12 VAL 116 HG13 0.09 -0.02 -0.20 -0.04 0.97 0.80 2k4aA12 VAL 116 HG23 0.05 -0.03 -0.01 -0.04 0.95 0.92 2k4aA12 THR 117 H 0.07 0.94 0.23 -0.55 8.28 8.96 2k4aA12 THR 117 HA 0.05 0.15 0.87 -0.75 4.39 4.70 2k4aA12 THR 117 HB 0.02 -0.11 0.18 -0.04 4.32 4.37 2k4aA12 THR 117 HG23 0.07 0.01 -0.08 -0.04 1.22 1.19 2k4aA12 GLU 118 H 0.03 0.30 0.11 -0.55 8.60 8.49 2k4aA12 GLU 118 HA 0.17 0.26 1.19 -0.75 4.29 5.15 2k4aA12 GLU 118 HB2 -0.05 -0.01 0.12 -0.04 2.09 2.11 2k4aA12 GLU 118 HB3 0.03 0.04 0.11 -0.04 1.99 2.14 2k4aA12 GLU 118 HG2 0.09 -0.02 -0.05 -0.04 2.34 2.31 2k4aA12 GLU 118 HG3 0.05 -0.06 -0.29 -0.04 2.34 2.00 2k4aA12 GLU 119 H 0.05 0.72 0.43 -0.55 8.60 9.26 2k4aA12 GLU 119 HA -0.72 0.07 0.45 -0.75 4.29 3.33 2k4aA12 GLU 119 HB2 -0.21 -0.05 -0.01 -0.04 2.09 1.78 2k4aA12 GLU 119 HB3 -0.17 0.23 0.06 -0.04 1.99 2.06 2k4aA12 GLU 119 HG2 0.18 0.00 -0.53 -0.04 2.34 1.95 2k4aA12 GLU 119 HG3 -0.15 -0.08 -0.17 -0.04 2.34 1.90 2k4aA12 TRP 120 H -0.44 0.21 0.07 -0.55 7.97 7.26 2k4aA12 TRP 120 HA -0.21 0.04 0.74 -0.75 4.62 4.44 2k4aA12 TRP 120 HB2 -0.08 0.03 0.19 -0.04 3.23 3.32 2k4aA12 TRP 120 HB3 -0.10 0.04 0.09 -0.04 3.23 3.21 2k4aA12 TRP 120 HD1 -0.04 0.02 0.02 -0.04 7.22 7.19 2k4aA12 TRP 120 HE1 -0.02 0.02 -0.01 -0.04 10.20 10.15 2k4aA12 TRP 120 HE3 -0.11 0.06 -0.48 -0.04 7.59 7.01 2k4aA12 TRP 120 HZ2 -0.01 0.02 -0.04 -0.04 7.44 7.37 2k4aA12 TRP 120 HZ3 -0.01 0.05 -0.13 -0.04 7.13 6.99 2k4aA12 TRP 120 HH2 -0.00 0.02 -0.07 -0.04 7.19 7.10 2k4aA12 ARG 121 H -0.47 0.35 -0.20 -0.55 8.46 7.58 2k4aA12 ARG 121 HA -0.20 -0.02 0.27 -0.75 4.34 3.65 2k4aA12 ARG 121 HB2 -1.05 -0.02 -0.01 -0.04 1.90 0.78 2k4aA12 ARG 121 HB3 -0.98 0.29 0.02 -0.04 1.80 1.09 2k4aA12 ARG 121 HG2 -0.98 -0.05 -0.14 -0.04 1.67 0.46 2k4aA12 ARG 121 HG3 -0.46 -0.03 -0.50 -0.04 1.67 0.64 2k4aA12 ARG 121 HD2 0.20 0.02 -0.01 -0.04 3.22 3.39 2k4aA12 ARG 121 HD3 -0.01 -0.16 0.10 -0.04 3.22 3.10 2k4aA12 ASP 122 H -0.03 0.07 0.18 -0.55 8.40 8.07 2k4aA12 ASP 122 HA -0.01 0.13 0.71 -0.75 4.63 4.70 2k4aA12 ASP 122 HB2 0.03 0.09 0.09 -0.04 2.71 2.87 2k4aA12 ASP 122 HB3 0.02 -0.00 0.14 -0.04 2.70 2.82 2k4aA12 LEU 123 H 0.01 0.64 0.20 -0.55 8.37 8.67 2k4aA12 LEU 123 HA 0.12 0.19 0.82 -0.75 4.35 4.73 2k4aA12 LEU 123 HB2 0.03 0.14 -0.67 -0.04 1.64 1.10 2k4aA12 LEU 123 HB3 0.07 -0.04 -0.25 -0.04 1.64 1.38 2k4aA12 LEU 123 HG -0.05 -0.16 -0.52 -0.04 1.64 0.87 2k4aA12 LEU 123 HD13 0.03 0.00 -0.28 -0.04 0.93 0.64 2k4aA12 LEU 123 HD23 0.09 0.02 -0.30 -0.04 0.89 0.65 2k4aA12 GLN 124 H 0.11 0.73 0.26 -0.55 8.47 9.02 2k4aA12 GLN 124 HA 0.04 0.06 0.76 -0.75 4.36 4.47 2k4aA12 GLN 124 HB2 0.04 0.06 -0.02 -0.04 2.15 2.19 2k4aA12 GLN 124 HB3 0.05 0.02 -0.17 -0.04 2.02 1.89 2k4aA12 GLN 124 HG2 0.10 0.04 0.06 -0.04 2.40 2.56 2k4aA12 GLN 124 HG3 0.06 -0.05 -0.13 -0.04 2.39 2.23 2k4aA12 GLN 124 HE21 0.08 -0.05 -0.06 -0.04 6.97 6.91 2k4aA12 GLN 124 HE22 0.05 -0.01 -0.06 -0.04 7.69 7.63 2k4aA12 SER 125 H 0.03 -0.03 0.05 -0.55 8.46 7.96 2k4aA12 SER 125 HA 0.03 0.12 0.80 -0.75 4.49 4.68 2k4aA12 SER 125 HB2 0.02 -0.04 0.06 -0.04 3.95 3.95 2k4aA12 SER 125 HB3 0.02 0.30 0.22 -0.04 3.93 4.43 2k4aA12 ALA 126 H 0.01 0.29 0.08 -0.55 8.40 8.23 2k4aA12 ALA 126 HA -0.00 0.16 0.90 -0.75 4.34 4.65 2k4aA12 ALA 126 HB3 -0.03 0.02 -0.11 -0.04 1.41 1.25 2k4aA12 GLU 127 H -0.01 0.18 0.05 -0.55 8.60 8.28 2k4aA12 GLU 127 HA -0.00 0.01 0.44 -0.75 4.29 3.98 2k4aA12 GLU 127 HB2 -0.01 -0.00 0.18 -0.04 2.09 2.22 2k4aA12 GLU 127 HB3 -0.01 0.04 0.03 -0.04 1.99 2.01 2k4aA12 GLU 127 HG2 0.00 0.00 -0.02 -0.04 2.34 2.28 2k4aA12 GLU 127 HG3 0.00 0.02 0.05 -0.04 2.34 2.37 2k4aA12 LYS 128 H -0.01 0.15 0.21 -0.55 8.42 8.22 2k4aA12 LYS 128 HA -0.04 0.25 0.73 -0.75 4.32 4.50 2k4aA12 LYS 128 HB2 -0.04 -0.07 0.12 -0.04 1.87 1.84 2k4aA12 LYS 128 HB3 -0.09 0.01 0.05 -0.04 1.79 1.73 2k4aA12 LYS 128 HG2 -0.06 0.12 -0.54 -0.04 1.46 0.95 2k4aA12 LYS 128 HG3 -0.12 -0.03 -0.09 -0.04 1.46 1.18 2k4aA12 LYS 128 HD2 -0.13 -0.02 -0.07 -0.04 1.69 1.43 2k4aA12 LYS 128 HD3 -0.07 0.16 -0.18 -0.04 1.68 1.55 2k4aA12 LYS 128 HE2 -0.09 0.00 -0.13 -0.04 2.99 2.73 2k4aA12 LYS 128 HE3 -0.07 -0.05 -0.25 -0.04 2.99 2.57