============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 11 rings ring int. center anis. iso. TYR 28 0.840 1.612 -7.406 -0.197 -99.200 -91.000 HIS 32 0.900 5.845 -6.561 2.552 -99.200 -91.000 TRP 35 1.040 12.997 -5.150 -1.184 -99.200 -91.000 TRP6 35 1.020 11.883 -6.016 -3.075 -99.200 -91.000 PHE 43 1.000 16.354 -5.545 -9.379 -99.200 -91.000 PHE 78 1.000 4.230 -10.332 -11.875 -99.200 -91.000 TRP 85 1.040 -3.308 -1.010 -11.430 -99.200 -91.000 TRP6 85 1.020 -5.395 -2.109 -11.366 -99.200 -91.000 HIS 88 0.900 -1.650 3.919 -5.675 -99.200 -91.000 HIS 106 0.900 -9.329 -4.615 -14.938 -99.200 -91.000 TYR 134 0.840 -11.822 6.185 -1.154 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2k4iA12 GLY 2 HA2 0.00 0.01 0.15 -0.51 4.01 3.67 2k4iA12 GLY 2 HA3 0.00 -0.10 0.19 -0.51 4.01 3.59 2k4iA12 ALA 3 H 0.00 0.06 0.13 -0.55 8.40 8.04 2k4iA12 ALA 3 HA 0.00 0.24 0.77 -0.75 4.34 4.61 2k4iA12 ALA 3 HB3 0.00 0.01 0.05 -0.04 1.41 1.43 2k4iA12 ARG 4 H -0.00 -0.01 0.07 -0.55 8.46 7.97 2k4iA12 ARG 4 HA -0.00 0.08 0.34 -0.75 4.34 3.99 2k4iA12 ARG 4 HB2 -0.00 -0.04 0.12 -0.04 1.90 1.94 2k4iA12 ARG 4 HB3 -0.00 0.01 -0.04 -0.04 1.80 1.72 2k4iA12 ARG 4 HG2 -0.00 0.04 0.10 -0.04 1.67 1.77 2k4iA12 ARG 4 HG3 -0.00 -0.00 0.04 -0.04 1.67 1.66 2k4iA12 ARG 4 HD2 -0.01 0.01 -0.01 -0.04 3.22 3.17 2k4iA12 ARG 4 HD3 -0.00 -0.02 -0.04 -0.04 3.22 3.11 2k4iA12 ASN 5 H 0.00 0.00 -0.72 -0.55 8.53 7.27 2k4iA12 ASN 5 HA -0.00 0.13 0.72 -0.75 4.76 4.86 2k4iA12 ASN 5 HB2 0.01 0.10 -0.09 -0.04 2.88 2.86 2k4iA12 ASN 5 HB3 0.00 0.01 -0.11 -0.04 2.79 2.64 2k4iA12 ASN 5 HD21 0.00 0.04 -0.11 -0.04 7.03 6.92 2k4iA12 ASN 5 HD22 0.00 -0.02 -0.10 -0.04 7.74 7.58 2k4iA12 SER 6 H -0.00 0.17 0.05 -0.55 8.46 8.14 2k4iA12 SER 6 HA 0.01 0.16 0.82 -0.75 4.49 4.73 2k4iA12 SER 6 HB2 -0.00 0.07 0.06 -0.04 3.95 4.03 2k4iA12 SER 6 HB3 -0.00 0.00 0.17 -0.04 3.93 4.06 2k4iA12 VAL 7 H 0.02 0.32 0.06 -0.55 8.24 8.09 2k4iA12 VAL 7 HA 0.03 0.08 0.43 -0.75 4.13 3.92 2k4iA12 VAL 7 HB 0.03 -0.01 0.08 -0.04 2.12 2.18 2k4iA12 VAL 7 HG13 0.04 -0.02 0.02 -0.04 0.97 0.97 2k4iA12 VAL 7 HG23 0.03 0.02 -0.03 -0.04 0.95 0.93 2k4iA12 LEU 8 H 0.02 0.02 -0.08 -0.55 8.37 7.77 2k4iA12 LEU 8 HA 0.02 0.04 0.28 -0.75 4.35 3.92 2k4iA12 LEU 8 HB2 0.03 0.26 -0.06 -0.04 1.64 1.82 2k4iA12 LEU 8 HB3 0.02 -0.23 0.12 -0.04 1.64 1.51 2k4iA12 LEU 8 HG 0.01 0.09 -0.49 -0.04 1.64 1.21 2k4iA12 LEU 8 HD13 0.01 0.01 -0.07 -0.04 0.93 0.84 2k4iA12 LEU 8 HD23 0.01 -0.00 -0.02 -0.04 0.89 0.83 2k4iA12 ARG 9 H 0.02 0.10 0.01 -0.55 8.46 8.04 2k4iA12 ARG 9 HA 0.02 -0.03 0.43 -0.75 4.34 4.00 2k4iA12 ARG 9 HB2 0.02 -0.01 -0.38 -0.04 1.90 1.48 2k4iA12 ARG 9 HB3 0.02 0.01 0.16 -0.04 1.80 1.95 2k4iA12 ARG 9 HG2 0.03 0.23 0.27 -0.04 1.67 2.15 2k4iA12 ARG 9 HG3 0.02 -0.02 0.03 -0.04 1.67 1.66 2k4iA12 ARG 9 HD2 0.02 -0.00 0.00 -0.04 3.22 3.20 2k4iA12 ARG 9 HD3 0.03 -0.06 0.05 -0.04 3.22 3.20 2k4iA12 GLY 10 H 0.02 -0.10 0.13 -0.55 8.43 7.94 2k4iA12 GLY 10 HA2 0.02 0.24 0.64 -0.51 4.01 4.40 2k4iA12 GLY 10 HA3 0.02 0.11 0.39 -0.51 4.01 4.02 2k4iA12 LYS 11 H 0.03 0.18 0.20 -0.55 8.42 8.28 2k4iA12 LYS 11 HA 0.02 0.24 0.67 -0.75 4.32 4.50 2k4iA12 LYS 11 HB2 0.04 0.03 0.12 -0.04 1.87 2.02 2k4iA12 LYS 11 HB3 0.06 0.01 0.06 -0.04 1.79 1.88 2k4iA12 LYS 11 HG2 0.10 0.03 0.04 -0.04 1.46 1.59 2k4iA12 LYS 11 HG3 0.04 0.02 0.13 -0.04 1.46 1.61 2k4iA12 LYS 11 HD2 0.03 -0.03 0.04 -0.04 1.69 1.69 2k4iA12 LYS 11 HD3 0.05 0.04 0.03 -0.04 1.68 1.76 2k4iA12 LYS 11 HE2 0.01 0.04 0.03 -0.04 2.99 3.02 2k4iA12 LYS 11 HE3 -0.00 0.01 0.07 -0.04 2.99 3.03 2k4iA12 LYS 12 H 0.03 -0.16 -0.02 -0.55 8.42 7.72 2k4iA12 LYS 12 HA 0.02 0.28 0.72 -0.75 4.32 4.60 2k4iA12 LYS 12 HB2 0.05 0.11 0.05 -0.04 1.87 2.04 2k4iA12 LYS 12 HB3 0.04 -0.10 0.09 -0.04 1.79 1.77 2k4iA12 LYS 12 HG2 0.02 -0.08 -0.34 -0.04 1.46 1.02 2k4iA12 LYS 12 HG3 0.01 0.06 0.01 -0.04 1.46 1.50 2k4iA12 LYS 12 HD2 0.04 0.12 -0.03 -0.04 1.69 1.78 2k4iA12 LYS 12 HD3 0.03 -0.01 -0.04 -0.04 1.68 1.62 2k4iA12 LYS 12 HE2 0.11 0.03 -0.04 -0.04 2.99 3.06 2k4iA12 LYS 12 HE3 0.07 -0.04 -0.02 -0.04 2.99 2.96 2k4iA12 ALA 13 H 0.02 -0.10 -0.12 -0.55 8.40 7.66 2k4iA12 ALA 13 HA 0.03 0.07 0.39 -0.75 4.34 4.08 2k4iA12 ALA 13 HB3 0.02 0.05 -0.01 -0.04 1.41 1.43 2k4iA12 ASP 14 H 0.01 0.16 -0.49 -0.55 8.40 7.53 2k4iA12 ASP 14 HA 0.01 0.09 0.31 -0.75 4.63 4.28 2k4iA12 ASP 14 HB2 0.00 0.02 0.02 -0.04 2.71 2.71 2k4iA12 ASP 14 HB3 -0.01 0.07 -0.07 -0.04 2.70 2.65 2k4iA12 GLU 15 H 0.00 0.23 -0.77 -0.55 8.60 7.52 2k4iA12 GLU 15 HA -0.01 0.21 0.85 -0.75 4.29 4.58 2k4iA12 GLU 15 HB2 -0.02 0.04 0.16 -0.04 2.09 2.22 2k4iA12 GLU 15 HB3 -0.03 0.02 -0.01 -0.04 1.99 1.93 2k4iA12 GLU 15 HG2 -0.07 0.03 0.02 -0.04 2.34 2.28 2k4iA12 GLU 15 HG3 -0.05 0.02 -0.11 -0.04 2.34 2.16 2k4iA12 LEU 16 H 0.01 0.39 0.15 -0.55 8.37 8.36 2k4iA12 LEU 16 HA 0.00 0.13 0.55 -0.75 4.35 4.27 2k4iA12 LEU 16 HB2 0.00 0.05 0.02 -0.04 1.64 1.67 2k4iA12 LEU 16 HB3 0.04 -0.06 0.05 -0.04 1.64 1.63 2k4iA12 LEU 16 HG 0.01 -0.02 -0.10 -0.04 1.64 1.49 2k4iA12 LEU 16 HD13 0.13 -0.03 -0.37 -0.04 0.93 0.62 2k4iA12 LEU 16 HD23 -0.08 0.01 -0.03 -0.04 0.89 0.75 2k4iA12 GLU 17 H 0.04 0.59 0.13 -0.55 8.60 8.82 2k4iA12 GLU 17 HA 0.08 0.23 0.39 -0.75 4.29 4.24 2k4iA12 GLU 17 HB2 0.04 -0.13 0.11 -0.04 2.09 2.07 2k4iA12 GLU 17 HB3 0.03 0.10 0.01 -0.04 1.99 2.08 2k4iA12 GLU 17 HG2 0.03 0.02 -0.07 -0.04 2.34 2.28 2k4iA12 GLU 17 HG3 0.04 0.02 0.09 -0.04 2.34 2.44 2k4iA12 ARG 18 H 0.03 0.01 -1.13 -0.55 8.46 6.83 2k4iA12 ARG 18 HA 0.02 0.06 0.49 -0.75 4.34 4.16 2k4iA12 ARG 18 HB2 0.01 0.13 -0.02 -0.04 1.90 1.99 2k4iA12 ARG 18 HB3 0.01 -0.01 -0.00 -0.04 1.80 1.76 2k4iA12 ARG 18 HG2 0.01 -0.04 -0.07 -0.04 1.67 1.53 2k4iA12 ARG 18 HG3 -0.00 0.04 0.10 -0.04 1.67 1.78 2k4iA12 ARG 18 HD2 0.01 -0.01 0.04 -0.04 3.22 3.22 2k4iA12 ARG 18 HD3 0.00 -0.05 0.02 -0.04 3.22 3.15 2k4iA12 ILE 19 H 0.07 0.27 -0.25 -0.55 8.25 7.79 2k4iA12 ILE 19 HA 0.07 0.10 0.32 -0.75 4.18 3.93 2k4iA12 ILE 19 HB 0.21 -0.00 0.03 -0.04 1.89 2.09 2k4iA12 ILE 19 HG12 0.03 -0.02 -0.15 -0.04 1.49 1.30 2k4iA12 ILE 19 HG13 0.03 0.23 0.14 -0.04 1.21 1.57 2k4iA12 ILE 19 HG23 0.15 -0.05 -0.29 -0.04 0.93 0.71 2k4iA12 ILE 19 HD13 -0.05 -0.03 -0.05 -0.04 0.88 0.71 2k4iA12 ARG 20 H 0.06 0.33 0.22 -0.55 8.46 8.52 2k4iA12 ARG 20 HA -0.05 0.18 1.04 -0.75 4.34 4.76 2k4iA12 ARG 20 HB2 -0.00 0.03 0.24 -0.04 1.90 2.13 2k4iA12 ARG 20 HB3 -0.05 -0.12 0.15 -0.04 1.80 1.74 2k4iA12 ARG 20 HG2 -0.02 -0.07 -0.09 -0.04 1.67 1.45 2k4iA12 ARG 20 HG3 -0.01 0.02 -0.18 -0.04 1.67 1.45 2k4iA12 ARG 20 HD2 0.01 0.17 -0.09 -0.04 3.22 3.27 2k4iA12 ARG 20 HD3 0.01 0.16 0.15 -0.04 3.22 3.50 2k4iA12 LEU 21 H -0.26 0.77 0.28 -0.55 8.37 8.62 2k4iA12 LEU 21 HA -0.56 0.06 0.36 -0.75 4.35 3.47 2k4iA12 LEU 21 HB2 -0.25 0.00 0.08 -0.04 1.64 1.43 2k4iA12 LEU 21 HB3 -0.28 0.00 0.03 -0.04 1.64 1.34 2k4iA12 LEU 21 HG -0.76 0.01 -0.22 -0.04 1.64 0.64 2k4iA12 LEU 21 HD13 -0.23 0.01 -0.10 -0.04 0.93 0.56 2k4iA12 LEU 21 HD23 -1.02 -0.01 -0.06 -0.04 0.89 -0.23 2k4iA12 ARG 22 H -0.09 0.20 -0.28 -0.55 8.46 7.73 2k4iA12 ARG 22 HA -0.03 0.03 0.61 -0.75 4.34 4.20 2k4iA12 ARG 22 HB2 -0.06 -0.08 -0.25 -0.04 1.90 1.46 2k4iA12 ARG 22 HB3 -0.03 0.07 -0.10 -0.04 1.80 1.70 2k4iA12 ARG 22 HG2 -0.02 -0.05 0.23 -0.04 1.67 1.79 2k4iA12 ARG 22 HG3 -0.04 0.04 0.01 -0.04 1.67 1.63 2k4iA12 ARG 22 HD2 -0.03 -0.01 -0.02 -0.04 3.22 3.12 2k4iA12 ARG 22 HD3 -0.01 0.03 0.05 -0.04 3.22 3.25 2k4iA12 PRO 23 HA -0.01 0.07 0.51 -0.51 4.44 4.50 2k4iA12 PRO 23 HB2 -0.00 0.13 0.02 -0.04 2.28 2.38 2k4iA12 PRO 23 HB3 -0.00 -0.04 0.12 -0.04 2.02 2.06 2k4iA12 PRO 23 HG2 -0.01 0.12 0.16 -0.04 2.03 2.26 2k4iA12 PRO 23 HG3 -0.00 0.04 0.12 -0.04 2.03 2.14 2k4iA12 PRO 23 HD2 -0.01 0.19 0.26 -0.04 3.68 4.08 2k4iA12 PRO 23 HD3 -0.00 -0.09 0.24 -0.04 3.65 3.75 2k4iA12 GLY 24 H -0.01 0.18 0.22 -0.55 8.43 8.27 2k4iA12 GLY 24 HA2 -0.01 0.05 0.40 -0.51 4.01 3.93 2k4iA12 GLY 24 HA3 -0.01 0.09 0.49 -0.51 4.01 4.07 2k4iA12 GLY 25 H -0.02 0.06 -0.88 -0.55 8.43 7.04 2k4iA12 GLY 25 HA2 -0.02 0.14 0.36 -0.51 4.01 3.97 2k4iA12 GLY 25 HA3 -0.03 -0.08 0.22 -0.51 4.01 3.61 2k4iA12 LYS 26 H -0.04 0.10 0.03 -0.55 8.42 7.97 2k4iA12 LYS 26 HA -0.02 0.24 0.75 -0.75 4.32 4.54 2k4iA12 LYS 26 HB2 -0.02 -0.03 0.14 -0.04 1.87 1.92 2k4iA12 LYS 26 HB3 -0.02 0.02 0.16 -0.04 1.79 1.91 2k4iA12 LYS 26 HG2 -0.01 0.22 -0.28 -0.04 1.46 1.35 2k4iA12 LYS 26 HG3 -0.02 -0.06 -0.23 -0.04 1.46 1.11 2k4iA12 LYS 26 HD2 -0.01 -0.04 0.01 -0.04 1.69 1.61 2k4iA12 LYS 26 HD3 -0.01 0.02 -0.01 -0.04 1.68 1.63 2k4iA12 LYS 26 HE2 -0.01 -0.00 -0.04 -0.04 2.99 2.89 2k4iA12 LYS 26 HE3 -0.01 -0.03 -0.01 -0.04 2.99 2.90 2k4iA12 LYS 27 H -0.05 0.17 -0.07 -0.55 8.42 7.92 2k4iA12 LYS 27 HA -0.04 0.20 0.81 -0.75 4.32 4.53 2k4iA12 LYS 27 HB2 -0.08 -0.11 -0.06 -0.04 1.87 1.59 2k4iA12 LYS 27 HB3 -0.13 -0.05 -0.03 -0.04 1.79 1.54 2k4iA12 LYS 27 HG2 -0.03 0.03 0.04 -0.04 1.46 1.45 2k4iA12 LYS 27 HG3 -0.04 0.18 0.04 -0.04 1.46 1.60 2k4iA12 LYS 27 HD2 -0.05 0.01 -0.06 -0.04 1.69 1.56 2k4iA12 LYS 27 HD3 -0.08 -0.05 -0.05 -0.04 1.68 1.45 2k4iA12 LYS 27 HE2 -0.03 0.04 -0.01 -0.04 2.99 2.95 2k4iA12 LYS 27 HE3 -0.04 -0.00 -0.03 -0.04 2.99 2.88 2k4iA12 LYS 28 H -0.02 0.20 0.12 -0.55 8.42 8.17 2k4iA12 LYS 28 HA -0.04 0.15 1.01 -0.75 4.32 4.69 2k4iA12 LYS 28 HB2 0.03 -0.08 0.06 -0.04 1.87 1.84 2k4iA12 LYS 28 HB3 0.04 0.35 0.04 -0.04 1.79 2.18 2k4iA12 LYS 28 HG2 -0.01 -0.17 -0.33 -0.04 1.46 0.91 2k4iA12 LYS 28 HG3 0.00 -0.06 -0.05 -0.04 1.46 1.31 2k4iA12 LYS 28 HD2 0.02 0.14 0.04 -0.04 1.69 1.85 2k4iA12 LYS 28 HD3 0.02 0.10 -0.14 -0.04 1.68 1.62 2k4iA12 LYS 28 HE2 0.01 0.04 -0.03 -0.04 2.99 2.97 2k4iA12 LYS 28 HE3 -0.00 -0.10 -0.09 -0.04 2.99 2.76 2k4iA12 TYR 29 H 0.10 0.70 0.24 -0.55 8.29 8.78 2k4iA12 TYR 29 HA 0.22 -0.08 0.35 -0.75 4.56 4.30 2k4iA12 TYR 29 HB2 0.04 0.32 0.09 -0.04 3.06 3.46 2k4iA12 TYR 29 HB3 0.11 -0.09 -0.09 -0.04 2.98 2.86 2k4iA12 TYR 29 HD2 -0.05 0.01 -0.20 -0.04 7.15 6.86 2k4iA12 TYR 29 HE2 -0.15 -0.00 -0.19 -0.04 6.85 6.47 2k4iA12 ARG 30 H 0.70 0.12 0.22 -0.55 8.46 8.96 2k4iA12 ARG 30 HA 0.10 0.21 0.63 -0.75 4.34 4.52 2k4iA12 ARG 30 HB2 -0.04 0.11 -0.06 -0.04 1.90 1.87 2k4iA12 ARG 30 HB3 -0.06 -0.21 0.06 -0.04 1.80 1.55 2k4iA12 ARG 30 HG2 0.04 -0.00 0.16 -0.04 1.67 1.83 2k4iA12 ARG 30 HG3 0.03 0.18 -0.09 -0.04 1.67 1.75 2k4iA12 ARG 30 HD2 -0.02 -0.12 0.05 -0.04 3.22 3.09 2k4iA12 ARG 30 HD3 0.01 0.03 0.04 -0.04 3.22 3.26 2k4iA12 LEU 31 H 0.03 0.28 0.15 -0.55 8.37 8.28 2k4iA12 LEU 31 HA 0.06 0.07 0.39 -0.75 4.35 4.11 2k4iA12 LEU 31 HB2 0.02 0.03 0.17 -0.04 1.64 1.82 2k4iA12 LEU 31 HB3 0.02 0.06 -0.05 -0.04 1.64 1.63 2k4iA12 LEU 31 HG 0.04 -0.01 0.05 -0.04 1.64 1.68 2k4iA12 LEU 31 HD13 0.04 0.01 0.03 -0.04 0.93 0.98 2k4iA12 LEU 31 HD23 0.02 0.03 0.00 -0.04 0.89 0.90 2k4iA12 LYS 32 H -0.09 0.08 -0.47 -0.55 8.42 7.38 2k4iA12 LYS 32 HA -0.02 0.09 0.32 -0.75 4.32 3.96 2k4iA12 LYS 32 HB2 -0.23 -0.03 0.04 -0.04 1.87 1.60 2k4iA12 LYS 32 HB3 -0.37 0.06 -0.09 -0.04 1.79 1.34 2k4iA12 LYS 32 HG2 -0.04 0.00 0.04 -0.04 1.46 1.42 2k4iA12 LYS 32 HG3 -0.09 0.04 0.01 -0.04 1.46 1.38 2k4iA12 LYS 32 HD2 -0.05 -0.02 0.01 -0.04 1.69 1.59 2k4iA12 LYS 32 HD3 -0.02 0.03 0.01 -0.04 1.68 1.66 2k4iA12 LYS 32 HE2 -0.06 0.03 -0.01 -0.04 2.99 2.91 2k4iA12 LYS 32 HE3 -0.14 -0.01 -0.04 -0.04 2.99 2.76 2k4iA12 HIS 33 H -0.16 0.57 -0.26 -0.55 8.41 8.01 2k4iA12 HIS 33 HA 0.19 0.12 0.66 -0.75 4.63 4.84 2k4iA12 HIS 33 HB2 0.24 0.05 0.11 -0.04 3.26 3.62 2k4iA12 HIS 33 HB3 0.23 0.02 0.03 -0.04 3.20 3.44 2k4iA12 HIS 33 HD2 -0.12 0.03 -0.08 -0.04 6.97 6.75 2k4iA12 HIS 33 HE1 -0.09 0.23 -0.05 -0.04 7.75 7.80 2k4iA12 ILE 34 H 0.19 0.23 0.03 -0.55 8.25 8.16 2k4iA12 ILE 34 HA 0.16 0.05 0.38 -0.75 4.18 4.02 2k4iA12 ILE 34 HB 0.09 0.02 0.13 -0.04 1.89 2.09 2k4iA12 ILE 34 HG12 0.06 0.07 -0.01 -0.04 1.49 1.57 2k4iA12 ILE 34 HG13 0.10 -0.02 0.00 -0.04 1.21 1.25 2k4iA12 ILE 34 HG23 0.08 0.02 -0.06 -0.04 0.93 0.92 2k4iA12 ILE 34 HD13 0.10 0.03 -0.18 -0.04 0.88 0.79 2k4iA12 VAL 35 H 0.13 0.59 -0.28 -0.55 8.24 8.13 2k4iA12 VAL 35 HA 0.07 0.11 0.51 -0.75 4.13 4.07 2k4iA12 VAL 35 HB 0.10 0.06 0.02 -0.04 2.12 2.26 2k4iA12 VAL 35 HG13 0.06 0.00 -0.09 -0.04 0.97 0.90 2k4iA12 VAL 35 HG23 0.05 0.04 -0.02 -0.04 0.95 0.97 2k4iA12 TRP 36 H 0.32 0.27 -0.24 -0.55 7.97 7.77 2k4iA12 TRP 36 HA 0.03 0.06 0.48 -0.75 4.62 4.45 2k4iA12 TRP 36 HB2 0.05 0.08 0.17 -0.04 3.23 3.49 2k4iA12 TRP 36 HB3 0.10 0.04 0.25 -0.04 3.23 3.59 2k4iA12 TRP 36 HD1 0.03 0.02 0.02 -0.04 7.22 7.24 2k4iA12 TRP 36 HE1 0.04 0.01 -0.01 -0.04 10.20 10.19 2k4iA12 TRP 36 HE3 0.12 0.08 -0.21 -0.04 7.59 7.54 2k4iA12 TRP 36 HZ2 0.12 0.01 0.02 -0.04 7.44 7.55 2k4iA12 TRP 36 HZ3 0.13 -0.04 -0.18 -0.04 7.13 6.99 2k4iA12 TRP 36 HH2 0.16 -0.00 -0.00 -0.04 7.19 7.30 2k4iA12 ALA 37 H 0.41 0.74 -0.07 -0.55 8.40 8.94 2k4iA12 ALA 37 HA -0.04 0.02 0.37 -0.75 4.34 3.94 2k4iA12 ALA 37 HB3 0.23 0.02 0.02 -0.04 1.41 1.65 2k4iA12 ALA 38 H 0.04 0.39 -0.27 -0.55 8.40 8.03 2k4iA12 ALA 38 HA -0.02 0.00 0.40 -0.75 4.34 3.97 2k4iA12 ALA 38 HB3 0.01 0.05 0.09 -0.04 1.41 1.52 2k4iA12 ASN 39 H -0.11 0.35 -0.34 -0.55 8.53 7.88 2k4iA12 ASN 39 HA -0.12 0.04 0.46 -0.75 4.76 4.39 2k4iA12 ASN 39 HB2 -0.09 0.29 0.22 -0.04 2.88 3.26 2k4iA12 ASN 39 HB3 -0.24 0.00 0.01 -0.04 2.79 2.51 2k4iA12 ASN 39 HD21 -0.13 0.00 -0.03 -0.04 7.03 6.83 2k4iA12 ASN 39 HD22 -0.06 -0.02 0.01 -0.04 7.74 7.63 2k4iA12 LYS 40 H -0.52 0.54 -0.21 -0.55 8.42 7.68 2k4iA12 LYS 40 HA -0.56 0.05 0.53 -0.75 4.32 3.58 2k4iA12 LYS 40 HB2 -1.65 0.22 0.15 -0.04 1.87 0.55 2k4iA12 LYS 40 HB3 -0.54 0.01 0.01 -0.04 1.79 1.22 2k4iA12 LYS 40 HG2 -0.45 0.02 0.05 -0.04 1.46 1.03 2k4iA12 LYS 40 HG3 -0.68 -0.04 0.10 -0.04 1.46 0.79 2k4iA12 LYS 40 HD2 -1.48 0.05 0.01 -0.04 1.69 0.23 2k4iA12 LYS 40 HD3 0.05 -0.05 0.02 -0.04 1.68 1.66 2k4iA12 LYS 40 HE2 -0.62 -0.01 0.06 -0.04 2.99 2.39 2k4iA12 LYS 40 HE3 -0.36 0.01 -0.05 -0.04 2.99 2.55 2k4iA12 LEU 41 H -0.18 0.44 -0.21 -0.55 8.37 7.86 2k4iA12 LEU 41 HA 0.07 -0.04 0.37 -0.75 4.35 4.00 2k4iA12 LEU 41 HB2 -0.03 0.04 0.06 -0.04 1.64 1.67 2k4iA12 LEU 41 HB3 0.01 -0.01 -0.41 -0.04 1.64 1.19 2k4iA12 LEU 41 HG -0.01 0.16 0.03 -0.04 1.64 1.77 2k4iA12 LEU 41 HD13 0.03 -0.03 -0.25 -0.04 0.93 0.64 2k4iA12 LEU 41 HD23 0.06 -0.02 -0.08 -0.04 0.89 0.81 2k4iA12 ASP 42 H -0.07 0.35 -0.08 -0.55 8.40 8.05 2k4iA12 ASP 42 HA -0.02 0.20 0.31 -0.75 4.63 4.37 2k4iA12 ASP 42 HB2 -0.07 0.10 0.13 -0.04 2.71 2.83 2k4iA12 ASP 42 HB3 -0.05 -0.00 -0.06 -0.04 2.70 2.55 2k4iA12 ARG 43 H -0.15 0.15 -0.70 -0.55 8.46 7.20 2k4iA12 ARG 43 HA -0.11 0.02 0.41 -0.75 4.34 3.91 2k4iA12 ARG 43 HB2 -0.25 0.17 0.16 -0.04 1.90 1.94 2k4iA12 ARG 43 HB3 -0.48 -0.00 0.20 -0.04 1.80 1.48 2k4iA12 ARG 43 HG2 -0.34 -0.05 -0.04 -0.04 1.67 1.20 2k4iA12 ARG 43 HG3 -0.16 0.01 -0.01 -0.04 1.67 1.46 2k4iA12 ARG 43 HD2 -0.20 0.02 0.01 -0.04 3.22 3.01 2k4iA12 ARG 43 HD3 -0.14 -0.05 -0.00 -0.04 3.22 2.98 2k4iA12 PHE 44 H -0.25 0.60 0.12 -0.55 8.34 8.25 2k4iA12 PHE 44 HA -0.03 -0.04 0.38 -0.75 4.62 4.18 2k4iA12 PHE 44 HB2 -0.05 0.06 0.21 -0.04 3.15 3.32 2k4iA12 PHE 44 HB3 -0.02 -0.06 0.03 -0.04 3.06 2.97 2k4iA12 PHE 44 HD2 -0.05 0.01 -0.01 -0.04 7.28 7.19 2k4iA12 PHE 44 HE2 -0.01 -0.01 0.00 -0.04 7.38 7.33 2k4iA12 PHE 44 HZ 0.06 -0.11 -0.07 -0.04 7.32 7.17 2k4iA12 GLY 45 H 0.08 0.62 -0.39 -0.55 8.43 8.19 2k4iA12 GLY 45 HA2 0.03 0.07 0.24 -0.51 4.01 3.84 2k4iA12 GLY 45 HA3 0.05 0.07 0.69 -0.51 4.01 4.32 2k4iA12 LEU 46 H 0.08 0.09 0.03 -0.55 8.37 8.03 2k4iA12 LEU 46 HA 0.03 0.05 0.44 -0.75 4.35 4.12 2k4iA12 LEU 46 HB2 0.06 0.01 0.09 -0.04 1.64 1.76 2k4iA12 LEU 46 HB3 0.04 0.01 -0.09 -0.04 1.64 1.56 2k4iA12 LEU 46 HG 0.03 0.04 -0.04 -0.04 1.64 1.63 2k4iA12 LEU 46 HD13 0.03 -0.00 -0.03 -0.04 0.93 0.89 2k4iA12 LEU 46 HD23 0.03 0.01 -0.01 -0.04 0.89 0.88 2k4iA12 ALA 47 H 0.02 0.11 0.13 -0.55 8.40 8.11 2k4iA12 ALA 47 HA 0.00 0.28 0.80 -0.75 4.34 4.67 2k4iA12 ALA 47 HB3 0.01 -0.01 0.07 -0.04 1.41 1.44 2k4iA12 GLU 48 H 0.00 0.26 0.13 -0.55 8.60 8.46 2k4iA12 GLU 48 HA 0.02 0.17 0.49 -0.75 4.29 4.22 2k4iA12 GLU 48 HB2 0.02 -0.00 0.14 -0.04 2.09 2.20 2k4iA12 GLU 48 HB3 0.01 0.10 0.11 -0.04 1.99 2.17 2k4iA12 GLU 48 HG2 0.00 -0.02 0.05 -0.04 2.34 2.33 2k4iA12 GLU 48 HG3 0.01 -0.02 -0.22 -0.04 2.34 2.06 2k4iA12 SER 49 H 0.01 0.09 -0.54 -0.55 8.46 7.47 2k4iA12 SER 49 HA 0.01 0.09 0.33 -0.75 4.49 4.17 2k4iA12 SER 49 HB2 0.01 0.05 0.07 -0.04 3.95 4.03 2k4iA12 SER 49 HB3 0.01 0.01 0.05 -0.04 3.93 3.96 2k4iA12 LEU 50 H 0.03 0.21 -0.75 -0.55 8.37 7.31 2k4iA12 LEU 50 HA 0.05 0.11 0.68 -0.75 4.35 4.44 2k4iA12 LEU 50 HB2 0.06 0.07 -0.09 -0.04 1.64 1.63 2k4iA12 LEU 50 HB3 0.07 0.06 -0.41 -0.04 1.64 1.32 2k4iA12 LEU 50 HG 0.03 -0.08 -0.17 -0.04 1.64 1.39 2k4iA12 LEU 50 HD13 0.04 0.02 -0.11 -0.04 0.93 0.84 2k4iA12 LEU 50 HD23 0.04 0.05 -0.11 -0.04 0.89 0.83 2k4iA12 LEU 51 H 0.04 0.48 -0.33 -0.55 8.37 8.02 2k4iA12 LEU 51 HA 0.12 0.19 0.85 -0.75 4.35 4.75 2k4iA12 LEU 51 HB2 0.04 0.23 0.19 -0.04 1.64 2.06 2k4iA12 LEU 51 HB3 0.08 0.01 -0.03 -0.04 1.64 1.66 2k4iA12 LEU 51 HG 0.06 -0.03 -0.16 -0.04 1.64 1.47 2k4iA12 LEU 51 HD13 0.05 -0.02 -0.02 -0.04 0.93 0.90 2k4iA12 LEU 51 HD23 0.10 0.01 -0.01 -0.04 0.89 0.95 2k4iA12 GLU 52 H 0.00 0.18 -0.02 -0.55 8.60 8.22 2k4iA12 GLU 52 HA -0.18 0.22 0.66 -0.75 4.29 4.24 2k4iA12 GLU 52 HB2 -0.08 0.07 0.17 -0.04 2.09 2.21 2k4iA12 GLU 52 HB3 -0.03 -0.00 0.02 -0.04 1.99 1.94 2k4iA12 GLU 52 HG2 -0.02 -0.00 -0.00 -0.04 2.34 2.28 2k4iA12 GLU 52 HG3 -0.03 0.01 -0.12 -0.04 2.34 2.16 2k4iA12 SER 53 H -0.01 0.17 -0.87 -0.55 8.46 7.20 2k4iA12 SER 53 HA -0.09 0.07 0.70 -0.75 4.49 4.42 2k4iA12 SER 53 HB2 -0.02 0.05 0.09 -0.04 3.95 4.03 2k4iA12 SER 53 HB3 0.01 0.20 0.05 -0.04 3.93 4.15 2k4iA12 LYS 54 H -0.07 0.22 0.01 -0.55 8.42 8.03 2k4iA12 LYS 54 HA 0.08 0.11 0.35 -0.75 4.32 4.10 2k4iA12 LYS 54 HB2 -0.43 0.10 -0.05 -0.04 1.87 1.45 2k4iA12 LYS 54 HB3 -0.10 0.03 -0.02 -0.04 1.79 1.66 2k4iA12 LYS 54 HG2 -0.05 -0.16 0.03 -0.04 1.46 1.23 2k4iA12 LYS 54 HG3 -0.01 0.08 -0.30 -0.04 1.46 1.18 2k4iA12 LYS 54 HD2 -0.08 0.04 -0.08 -0.04 1.69 1.53 2k4iA12 LYS 54 HD3 -0.25 0.05 -0.15 -0.04 1.68 1.29 2k4iA12 LYS 54 HE2 -0.11 0.21 -0.01 -0.04 2.99 3.04 2k4iA12 LYS 54 HE3 -0.09 -0.19 0.00 -0.04 2.99 2.67 2k4iA12 GLU 55 H 0.05 0.00 -0.34 -0.55 8.60 7.77 2k4iA12 GLU 55 HA 0.19 0.19 0.49 -0.75 4.29 4.40 2k4iA12 GLU 55 HB2 0.04 -0.10 0.03 -0.04 2.09 2.02 2k4iA12 GLU 55 HB3 0.06 0.08 -0.08 -0.04 1.99 2.01 2k4iA12 GLU 55 HG2 0.10 0.04 0.01 -0.04 2.34 2.44 2k4iA12 GLU 55 HG3 0.04 -0.00 -0.04 -0.04 2.34 2.30 2k4iA12 GLY 56 H 0.09 0.10 -0.37 -0.55 8.43 7.70 2k4iA12 GLY 56 HA2 0.07 0.16 0.57 -0.51 4.01 4.29 2k4iA12 GLY 56 HA3 0.06 0.05 0.33 -0.51 4.01 3.94 2k4iA12 CYS 57 H 0.18 0.51 -0.02 -0.55 8.50 8.62 2k4iA12 CYS 57 HA 0.13 0.12 0.47 -0.75 4.58 4.54 2k4iA12 CYS 57 HB2 0.33 0.04 0.11 -0.04 2.97 3.41 2k4iA12 CYS 57 HB3 0.38 -0.02 -0.02 -0.04 2.97 3.28 2k4iA12 GLN 58 H 0.19 0.21 -0.74 -0.55 8.47 7.59 2k4iA12 GLN 58 HA -0.09 0.03 0.44 -0.75 4.36 3.98 2k4iA12 GLN 58 HB2 0.12 0.13 0.03 -0.04 2.15 2.40 2k4iA12 GLN 58 HB3 0.01 0.04 -0.05 -0.04 2.02 1.97 2k4iA12 GLN 58 HG2 -0.36 -0.06 0.03 -0.04 2.40 1.97 2k4iA12 GLN 58 HG3 0.01 0.05 0.02 -0.04 2.39 2.43 2k4iA12 GLN 58 HE21 0.00 0.03 -0.03 -0.04 6.97 6.93 2k4iA12 GLN 58 HE22 0.08 0.01 -0.00 -0.04 7.69 7.74 2k4iA12 LYS 59 H 0.06 0.55 -0.37 -0.55 8.42 8.11 2k4iA12 LYS 59 HA 0.02 0.12 0.53 -0.75 4.32 4.23 2k4iA12 LYS 59 HB2 0.05 0.16 0.20 -0.04 1.87 2.23 2k4iA12 LYS 59 HB3 0.03 -0.05 -0.01 -0.04 1.79 1.72 2k4iA12 LYS 59 HG2 0.02 -0.01 0.06 -0.04 1.46 1.49 2k4iA12 LYS 59 HG3 0.03 0.02 0.02 -0.04 1.46 1.48 2k4iA12 LYS 59 HD2 0.02 0.03 0.00 -0.04 1.69 1.70 2k4iA12 LYS 59 HD3 0.03 -0.02 0.04 -0.04 1.68 1.69 2k4iA12 LYS 59 HE2 0.02 0.01 0.00 -0.04 2.99 2.98 2k4iA12 LYS 59 HE3 0.02 -0.00 -0.01 -0.04 2.99 2.95 2k4iA12 ILE 60 H 0.05 0.30 -0.42 -0.55 8.25 7.63 2k4iA12 ILE 60 HA 0.05 0.15 0.66 -0.75 4.18 4.28 2k4iA12 ILE 60 HB 0.07 0.11 0.17 -0.04 1.89 2.20 2k4iA12 ILE 60 HG12 0.05 -0.02 -0.06 -0.04 1.49 1.43 2k4iA12 ILE 60 HG13 0.07 0.08 0.03 -0.04 1.21 1.35 2k4iA12 ILE 60 HG23 0.08 -0.01 -0.06 -0.04 0.93 0.89 2k4iA12 ILE 60 HD13 0.08 0.04 -0.04 -0.04 0.88 0.91 2k4iA12 LEU 61 H 0.05 0.43 0.06 -0.55 8.37 8.36 2k4iA12 LEU 61 HA 0.27 0.01 0.36 -0.75 4.35 4.24 2k4iA12 LEU 61 HB2 -0.02 0.10 0.06 -0.04 1.64 1.73 2k4iA12 LEU 61 HB3 0.11 0.00 0.01 -0.04 1.64 1.72 2k4iA12 LEU 61 HG -0.03 0.15 0.02 -0.04 1.64 1.73 2k4iA12 LEU 61 HD13 -0.23 -0.01 -0.05 -0.04 0.93 0.60 2k4iA12 LEU 61 HD23 -0.14 -0.05 -0.08 -0.04 0.89 0.57 2k4iA12 THR 62 H 0.03 0.22 -0.62 -0.55 8.28 7.36 2k4iA12 THR 62 HA 0.02 0.05 0.38 -0.75 4.39 4.08 2k4iA12 THR 62 HB 0.00 0.18 0.10 -0.04 4.32 4.56 2k4iA12 THR 62 HG23 0.01 -0.01 -0.14 -0.04 1.22 1.04 2k4iA12 VAL 63 H 0.03 0.34 -0.50 -0.55 8.24 7.56 2k4iA12 VAL 63 HA -0.02 0.16 0.71 -0.75 4.13 4.22 2k4iA12 VAL 63 HB 0.01 0.05 0.15 -0.04 2.12 2.30 2k4iA12 VAL 63 HG13 -0.02 -0.02 -0.10 -0.04 0.97 0.79 2k4iA12 VAL 63 HG23 0.01 -0.01 -0.00 -0.04 0.95 0.90 2k4iA12 LEU 64 H 0.04 0.53 0.07 -0.55 8.37 8.47 2k4iA12 LEU 64 HA -0.10 0.08 0.38 -0.75 4.35 3.96 2k4iA12 LEU 64 HB2 0.26 0.01 -0.00 -0.04 1.64 1.86 2k4iA12 LEU 64 HB3 -0.01 -0.02 -0.01 -0.04 1.64 1.56 2k4iA12 LEU 64 HG 0.05 0.08 -0.02 -0.04 1.64 1.71 2k4iA12 LEU 64 HD13 0.20 -0.04 -0.23 -0.04 0.93 0.82 2k4iA12 LEU 64 HD23 -0.02 0.00 -0.06 -0.04 0.89 0.77 2k4iA12 ASP 65 H -0.05 0.33 -0.45 -0.55 8.40 7.69 2k4iA12 ASP 65 HA -0.50 -0.04 0.37 -0.75 4.63 3.71 2k4iA12 ASP 65 HB2 -0.01 0.15 0.12 -0.04 2.71 2.93 2k4iA12 ASP 65 HB3 -0.06 -0.02 -0.03 -0.04 2.70 2.55 2k4iA12 PRO 66 HA -0.08 0.04 0.38 -0.51 4.44 4.27 2k4iA12 PRO 66 HB2 -0.05 0.01 0.04 -0.04 2.28 2.23 2k4iA12 PRO 66 HB3 -0.05 -0.01 0.09 -0.04 2.02 2.01 2k4iA12 PRO 66 HG2 -0.06 0.19 -0.02 -0.04 2.03 2.10 2k4iA12 PRO 66 HG3 -0.04 0.05 0.09 -0.04 2.03 2.09 2k4iA12 PRO 66 HD2 -0.07 -0.03 -0.61 -0.04 3.68 2.92 2k4iA12 PRO 66 HD3 -0.05 0.13 0.04 -0.04 3.65 3.73 2k4iA12 MET 67 H -0.17 0.18 -1.16 -0.55 8.47 6.78 2k4iA12 MET 67 HA -0.09 0.14 0.69 -0.75 4.52 4.50 2k4iA12 MET 67 HB2 -0.12 0.10 0.03 -0.04 2.15 2.11 2k4iA12 MET 67 HB3 -0.12 -0.10 -0.09 -0.04 2.03 1.67 2k4iA12 MET 67 HG2 -0.08 0.04 -0.16 -0.04 2.63 2.39 2k4iA12 MET 67 HG3 -0.09 -0.05 -0.07 -0.04 2.56 2.30 2k4iA12 MET 67 HE3 -0.05 -0.01 -0.01 -0.04 2.10 1.99 2k4iA12 VAL 68 H -0.26 0.40 -0.13 -0.55 8.24 7.70 2k4iA12 VAL 68 HA -0.22 -0.07 0.31 -0.75 4.13 3.39 2k4iA12 VAL 68 HB -0.31 0.26 0.25 -0.04 2.12 2.28 2k4iA12 VAL 68 HG13 -0.10 -0.04 -0.15 -0.04 0.97 0.63 2k4iA12 VAL 68 HG23 -0.96 0.01 0.03 -0.04 0.95 -0.01 2k4iA12 PRO 69 HA -0.05 0.06 0.43 -0.51 4.44 4.38 2k4iA12 PRO 69 HB2 -0.04 0.04 -0.05 -0.04 2.28 2.19 2k4iA12 PRO 69 HB3 -0.04 -0.01 0.06 -0.04 2.02 1.99 2k4iA12 PRO 69 HG2 -0.07 0.05 -0.02 -0.04 2.03 1.95 2k4iA12 PRO 69 HG3 -0.06 0.04 0.02 -0.04 2.03 1.99 2k4iA12 PRO 69 HD2 -0.13 0.07 -0.26 -0.04 3.68 3.32 2k4iA12 PRO 69 HD3 -0.13 0.13 0.11 -0.04 3.65 3.72 2k4iA12 THR 70 H -0.07 0.18 -0.30 -0.55 8.28 7.55 2k4iA12 THR 70 HA -0.03 0.09 0.56 -0.75 4.39 4.26 2k4iA12 THR 70 HB -0.05 0.06 0.14 -0.04 4.32 4.43 2k4iA12 THR 70 HG23 -0.03 -0.02 0.11 -0.04 1.22 1.24 2k4iA12 GLY 71 H -0.05 0.21 -1.09 -0.55 8.43 6.95 2k4iA12 GLY 71 HA2 -0.04 0.09 0.88 -0.51 4.01 4.43 2k4iA12 GLY 71 HA3 -0.06 0.12 0.31 -0.51 4.01 3.87 2k4iA12 SER 72 H -0.01 0.05 0.15 -0.55 8.46 8.10 2k4iA12 SER 72 HA 0.01 0.35 0.94 -0.75 4.49 5.04 2k4iA12 SER 72 HB2 0.03 0.05 0.18 -0.04 3.95 4.17 2k4iA12 SER 72 HB3 0.03 0.12 0.02 -0.04 3.93 4.06 2k4iA12 GLU 73 H 0.04 0.24 0.19 -0.55 8.60 8.53 2k4iA12 GLU 73 HA 0.05 0.13 0.47 -0.75 4.29 4.19 2k4iA12 GLU 73 HB2 0.05 -0.00 0.19 -0.04 2.09 2.29 2k4iA12 GLU 73 HB3 0.04 0.04 0.00 -0.04 1.99 2.03 2k4iA12 GLU 73 HG2 0.01 0.04 0.04 -0.04 2.34 2.39 2k4iA12 GLU 73 HG3 0.02 0.03 0.07 -0.04 2.34 2.42 2k4iA12 ASN 74 H 0.12 0.14 -0.06 -0.55 8.53 8.19 2k4iA12 ASN 74 HA 0.33 0.08 0.37 -0.75 4.76 4.79 2k4iA12 ASN 74 HB2 0.47 0.08 0.07 -0.04 2.88 3.46 2k4iA12 ASN 74 HB3 0.25 0.02 0.10 -0.04 2.79 3.12 2k4iA12 ASN 74 HD21 0.16 0.03 0.03 -0.04 7.03 7.21 2k4iA12 ASN 74 HD22 0.13 0.06 0.01 -0.04 7.74 7.90 2k4iA12 LEU 75 H 0.10 0.10 -0.82 -0.55 8.37 7.20 2k4iA12 LEU 75 HA 0.03 0.16 0.74 -0.75 4.35 4.52 2k4iA12 LEU 75 HB2 -0.10 -0.05 0.03 -0.04 1.64 1.48 2k4iA12 LEU 75 HB3 -0.02 0.14 0.13 -0.04 1.64 1.85 2k4iA12 LEU 75 HG -0.11 -0.07 -0.02 -0.04 1.64 1.41 2k4iA12 LEU 75 HD13 -0.16 0.04 -0.03 -0.04 0.93 0.74 2k4iA12 LEU 75 HD23 -0.09 0.04 -0.42 -0.04 0.89 0.38 2k4iA12 LYS 76 H 0.07 0.58 0.16 -0.55 8.42 8.68 2k4iA12 LYS 76 HA 0.12 0.08 0.43 -0.75 4.32 4.20 2k4iA12 LYS 76 HB2 0.05 0.16 0.12 -0.04 1.87 2.15 2k4iA12 LYS 76 HB3 0.07 -0.04 -0.00 -0.04 1.79 1.79 2k4iA12 LYS 76 HG2 0.13 -0.09 0.05 -0.04 1.46 1.51 2k4iA12 LYS 76 HG3 0.02 0.11 0.04 -0.04 1.46 1.58 2k4iA12 LYS 76 HD2 0.04 -0.06 -0.03 -0.04 1.69 1.60 2k4iA12 LYS 76 HD3 0.04 -0.00 -0.03 -0.04 1.68 1.64 2k4iA12 LYS 76 HE2 0.01 0.00 -0.04 -0.04 2.99 2.92 2k4iA12 LYS 76 HE3 0.00 0.21 -0.06 -0.04 2.99 3.10 2k4iA12 SER 77 H 0.15 0.61 -0.16 -0.55 8.46 8.52 2k4iA12 SER 77 HA 0.05 0.03 0.36 -0.75 4.49 4.17 2k4iA12 SER 77 HB2 0.22 0.05 0.04 -0.04 3.95 4.22 2k4iA12 SER 77 HB3 -0.31 -0.03 -0.06 -0.04 3.93 3.49 2k4iA12 LEU 78 H 0.46 0.29 -0.30 -0.55 8.37 8.27 2k4iA12 LEU 78 HA 0.55 -0.01 0.34 -0.75 4.35 4.48 2k4iA12 LEU 78 HB2 0.37 0.03 0.08 -0.04 1.64 2.09 2k4iA12 LEU 78 HB3 0.26 0.18 0.08 -0.04 1.64 2.13 2k4iA12 LEU 78 HG 0.18 -0.04 -0.27 -0.04 1.64 1.47 2k4iA12 LEU 78 HD13 0.13 -0.02 0.01 -0.04 0.93 1.01 2k4iA12 LEU 78 HD23 0.10 0.02 -0.06 -0.04 0.89 0.91 2k4iA12 PHE 79 H 0.31 0.37 -0.49 -0.55 8.34 7.98 2k4iA12 PHE 79 HA 0.05 -0.00 0.35 -0.75 4.62 4.27 2k4iA12 PHE 79 HB2 0.03 0.10 0.07 -0.04 3.15 3.32 2k4iA12 PHE 79 HB3 0.04 0.19 0.17 -0.04 3.06 3.42 2k4iA12 PHE 79 HD2 0.01 -0.03 -0.04 -0.04 7.28 7.18 2k4iA12 PHE 79 HE2 -0.02 0.02 -0.02 -0.04 7.38 7.32 2k4iA12 PHE 79 HZ -0.03 0.01 -0.03 -0.04 7.32 7.23 2k4iA12 ASN 80 H 0.16 0.59 -0.05 -0.55 8.53 8.68 2k4iA12 ASN 80 HA -0.17 0.03 0.41 -0.75 4.76 4.28 2k4iA12 ASN 80 HB2 0.07 0.14 0.15 -0.04 2.88 3.20 2k4iA12 ASN 80 HB3 0.08 -0.04 0.01 -0.04 2.79 2.79 2k4iA12 ASN 80 HD21 0.04 0.01 0.01 -0.04 7.03 7.05 2k4iA12 ASN 80 HD22 0.06 -0.03 0.01 -0.04 7.74 7.74 2k4iA12 THR 81 H 0.13 0.39 -0.46 -0.55 8.28 7.79 2k4iA12 THR 81 HA 0.05 0.04 0.48 -0.75 4.39 4.20 2k4iA12 THR 81 HB 0.27 0.11 0.09 -0.04 4.32 4.75 2k4iA12 THR 81 HG23 0.23 -0.02 -0.07 -0.04 1.22 1.31 2k4iA12 VAL 82 H 0.05 0.66 -0.08 -0.55 8.24 8.32 2k4iA12 VAL 82 HA 0.05 0.03 0.59 -0.75 4.13 4.05 2k4iA12 VAL 82 HB 0.03 0.12 0.11 -0.04 2.12 2.34 2k4iA12 VAL 82 HG13 0.07 -0.04 0.08 -0.04 0.97 1.04 2k4iA12 VAL 82 HG23 0.12 -0.03 -0.02 -0.04 0.95 0.97 2k4iA12 CYS 83 H -0.14 0.42 -0.28 -0.55 8.50 7.95 2k4iA12 CYS 83 HA -0.11 0.08 0.48 -0.75 4.58 4.28 2k4iA12 CYS 83 HB2 -0.25 -0.05 0.11 -0.04 2.97 2.73 2k4iA12 CYS 83 HB3 -0.49 0.16 0.11 -0.04 2.97 2.72 2k4iA12 VAL 84 H -0.08 0.13 -0.86 -0.55 8.24 6.88 2k4iA12 VAL 84 HA -0.07 0.18 0.84 -0.75 4.13 4.32 2k4iA12 VAL 84 HB -0.43 0.12 0.08 -0.04 2.12 1.85 2k4iA12 VAL 84 HG13 -0.52 -0.02 -0.14 -0.04 0.97 0.25 2k4iA12 VAL 84 HG23 -0.17 0.04 -0.12 -0.04 0.95 0.66 2k4iA12 ILE 85 H -0.07 0.32 0.04 -0.55 8.25 7.99 2k4iA12 ILE 85 HA -0.19 0.07 0.43 -0.75 4.18 3.74 2k4iA12 ILE 85 HB 0.04 0.06 0.16 -0.04 1.89 2.11 2k4iA12 ILE 85 HG12 -0.07 0.05 0.13 -0.04 1.49 1.56 2k4iA12 ILE 85 HG13 0.04 0.00 0.06 -0.04 1.21 1.27 2k4iA12 ILE 85 HG23 -0.01 -0.01 0.01 -0.04 0.93 0.88 2k4iA12 ILE 85 HD13 0.00 -0.02 0.02 -0.04 0.88 0.85 2k4iA12 TRP 86 H 0.16 0.28 -0.31 -0.55 7.97 7.56 2k4iA12 TRP 86 HA -0.02 0.04 0.45 -0.75 4.62 4.33 2k4iA12 TRP 86 HB2 -0.01 0.08 0.06 -0.04 3.23 3.32 2k4iA12 TRP 86 HB3 -0.04 0.05 -0.04 -0.04 3.23 3.16 2k4iA12 TRP 86 HD1 0.03 -0.02 0.07 -0.04 7.22 7.26 2k4iA12 TRP 86 HE1 -0.00 0.06 -0.01 -0.04 10.20 10.20 2k4iA12 TRP 86 HE3 -0.01 0.03 -0.35 -0.04 7.59 7.23 2k4iA12 TRP 86 HZ2 -0.12 0.03 -0.04 -0.04 7.44 7.27 2k4iA12 TRP 86 HZ3 0.08 0.01 -0.13 -0.04 7.13 7.05 2k4iA12 TRP 86 HH2 -0.04 0.05 -0.07 -0.04 7.19 7.09 2k4iA12 CYS 87 H 0.19 0.20 -0.45 -0.55 8.50 7.89 2k4iA12 CYS 87 HA -0.04 0.02 0.36 -0.75 4.58 4.16 2k4iA12 CYS 87 HB2 0.07 0.11 0.07 -0.04 2.97 3.18 2k4iA12 CYS 87 HB3 0.02 0.13 -0.09 -0.04 2.97 2.99 2k4iA12 ILE 88 H -0.22 0.18 -0.68 -0.55 8.25 6.99 2k4iA12 ILE 88 HA -0.13 0.15 0.56 -0.75 4.18 4.00 2k4iA12 ILE 88 HB -0.53 0.17 0.14 -0.04 1.89 1.64 2k4iA12 ILE 88 HG12 -0.11 -0.03 -0.06 -0.04 1.49 1.26 2k4iA12 ILE 88 HG13 -0.16 0.19 0.01 -0.04 1.21 1.21 2k4iA12 ILE 88 HG23 -0.07 -0.02 -0.04 -0.04 0.93 0.76 2k4iA12 ILE 88 HD13 -0.16 -0.04 -0.06 -0.04 0.88 0.58 2k4iA12 HIS 89 H -0.45 0.28 -0.06 -0.55 8.41 7.63 2k4iA12 HIS 89 HA -0.11 0.25 0.78 -0.75 4.63 4.79 2k4iA12 HIS 89 HB2 -0.26 0.02 0.10 -0.04 3.26 3.08 2k4iA12 HIS 89 HB3 -0.14 -0.18 0.10 -0.04 3.20 2.93 2k4iA12 HIS 89 HD2 -0.02 -0.10 -0.20 -0.04 6.97 6.60 2k4iA12 HIS 89 HE1 -0.01 -0.02 -0.03 -0.04 7.75 7.65 2k4iA12 ALA 90 H -0.57 0.56 -0.01 -0.55 8.40 7.83 2k4iA12 ALA 90 HA -0.44 0.07 0.52 -0.75 4.34 3.73 2k4iA12 ALA 90 HB3 -1.48 0.00 0.06 -0.04 1.41 -0.05 2k4iA12 GLU 91 H -0.17 0.13 -0.92 -0.55 8.60 7.09 2k4iA12 GLU 91 HA -0.04 0.07 0.17 -0.75 4.29 3.74 2k4iA12 GLU 91 HB2 -0.01 -0.02 -0.35 -0.04 2.09 1.67 2k4iA12 GLU 91 HB3 -0.04 0.13 0.16 -0.04 1.99 2.20 2k4iA12 GLU 91 HG2 -0.01 -0.02 0.12 -0.04 2.34 2.39 2k4iA12 GLU 91 HG3 0.16 -0.03 -0.02 -0.04 2.34 2.41 2k4iA12 GLU 92 H -0.17 0.12 -0.31 -0.55 8.60 7.70 2k4iA12 GLU 92 HA 0.00 0.10 0.67 -0.75 4.29 4.31 2k4iA12 GLU 92 HB2 0.03 -0.10 0.09 -0.04 2.09 2.07 2k4iA12 GLU 92 HB3 0.12 -0.01 -0.03 -0.04 1.99 2.03 2k4iA12 GLU 92 HG2 -0.04 0.16 -0.26 -0.04 2.34 2.16 2k4iA12 GLU 92 HG3 -0.07 -0.07 -0.09 -0.04 2.34 2.06 2k4iA12 LYS 93 H 0.01 0.16 0.17 -0.55 8.42 8.20 2k4iA12 LYS 93 HA -0.02 0.19 0.92 -0.75 4.32 4.66 2k4iA12 LYS 93 HB2 -0.03 0.05 -0.03 -0.04 1.87 1.81 2k4iA12 LYS 93 HB3 -0.01 -0.04 0.11 -0.04 1.79 1.81 2k4iA12 LYS 93 HG2 -0.01 0.07 -0.17 -0.04 1.46 1.32 2k4iA12 LYS 93 HG3 -0.03 0.02 0.03 -0.04 1.46 1.44 2k4iA12 LYS 93 HD2 -0.02 -0.00 -0.02 -0.04 1.69 1.60 2k4iA12 LYS 93 HD3 -0.02 -0.02 -0.02 -0.04 1.68 1.58 2k4iA12 LYS 93 HE2 -0.01 -0.03 -0.06 -0.04 2.99 2.85 2k4iA12 LYS 93 HE3 -0.00 -0.02 -0.20 -0.04 2.99 2.72 2k4iA12 VAL 94 H 0.00 0.27 0.15 -0.55 8.24 8.11 2k4iA12 VAL 94 HA 0.02 0.18 0.78 -0.75 4.13 4.35 2k4iA12 VAL 94 HB 0.03 -0.27 0.14 -0.04 2.12 1.98 2k4iA12 VAL 94 HG13 0.05 0.07 -0.41 -0.04 0.97 0.63 2k4iA12 VAL 94 HG23 0.02 0.05 -0.13 -0.04 0.95 0.84 2k4iA12 LYS 95 H 0.02 -0.05 0.20 -0.55 8.42 8.04 2k4iA12 LYS 95 HA 0.02 0.35 0.95 -0.75 4.32 4.88 2k4iA12 LYS 95 HB2 0.01 -0.09 0.10 -0.04 1.87 1.84 2k4iA12 LYS 95 HB3 0.01 0.03 0.07 -0.04 1.79 1.86 2k4iA12 LYS 95 HG2 0.01 0.02 -0.01 -0.04 1.46 1.43 2k4iA12 LYS 95 HG3 0.01 0.15 -0.19 -0.04 1.46 1.38 2k4iA12 LYS 95 HD2 0.01 -0.10 -0.14 -0.04 1.69 1.41 2k4iA12 LYS 95 HD3 0.01 -0.02 -0.02 -0.04 1.68 1.60 2k4iA12 LYS 95 HE2 0.00 0.02 -0.06 -0.04 2.99 2.91 2k4iA12 LYS 95 HE3 0.00 0.05 -0.13 -0.04 2.99 2.87 2k4iA12 ASP 96 H 0.03 -0.07 0.22 -0.55 8.40 8.04 2k4iA12 ASP 96 HA 0.05 0.16 0.82 -0.75 4.63 4.91 2k4iA12 ASP 96 HB2 0.01 -0.12 -0.09 -0.04 2.71 2.47 2k4iA12 ASP 96 HB3 0.01 0.14 -0.20 -0.04 2.70 2.61 2k4iA12 THR 97 H 0.04 0.25 0.00 -0.55 8.28 8.02 2k4iA12 THR 97 HA 0.10 0.15 0.49 -0.75 4.39 4.38 2k4iA12 THR 97 HB 0.02 0.00 0.12 -0.04 4.32 4.42 2k4iA12 THR 97 HG23 0.05 -0.01 -0.01 -0.04 1.22 1.21 2k4iA12 GLU 98 H 0.01 0.11 0.03 -0.55 8.60 8.21 2k4iA12 GLU 98 HA -0.00 0.12 0.38 -0.75 4.29 4.04 2k4iA12 GLU 98 HB2 0.00 -0.05 0.17 -0.04 2.09 2.17 2k4iA12 GLU 98 HB3 0.00 0.06 -0.05 -0.04 1.99 1.97 2k4iA12 GLU 98 HG2 0.01 0.02 0.08 -0.04 2.34 2.41 2k4iA12 GLU 98 HG3 0.01 0.03 0.08 -0.04 2.34 2.42 2k4iA12 GLY 99 H 0.01 -0.01 -0.38 -0.55 8.43 7.50 2k4iA12 GLY 99 HA2 0.00 0.12 0.39 -0.51 4.01 4.01 2k4iA12 GLY 99 HA3 0.01 -0.03 0.28 -0.51 4.01 3.76 2k4iA12 ALA 100 H 0.02 0.28 -0.18 -0.55 8.40 7.97 2k4iA12 ALA 100 HA 0.05 0.03 0.40 -0.75 4.34 4.07 2k4iA12 ALA 100 HB3 0.02 0.11 0.14 -0.04 1.41 1.64 2k4iA12 LYS 101 H -0.03 0.60 -0.09 -0.55 8.42 8.34 2k4iA12 LYS 101 HA -0.14 0.02 0.47 -0.75 4.32 3.92 2k4iA12 LYS 101 HB2 -0.08 0.12 0.11 -0.04 1.87 1.98 2k4iA12 LYS 101 HB3 -0.05 0.03 0.01 -0.04 1.79 1.74 2k4iA12 LYS 101 HG2 -0.31 -0.04 0.08 -0.04 1.46 1.15 2k4iA12 LYS 101 HG3 -0.36 -0.01 -0.01 -0.04 1.46 1.04 2k4iA12 LYS 101 HD2 -0.00 -0.02 -0.09 -0.04 1.69 1.54 2k4iA12 LYS 101 HD3 -0.07 0.01 -0.04 -0.04 1.68 1.54 2k4iA12 LYS 101 HE2 0.30 0.01 -0.04 -0.04 2.99 3.22 2k4iA12 LYS 101 HE3 -0.00 -0.02 -0.04 -0.04 2.99 2.89 2k4iA12 GLN 102 H -0.03 0.53 -0.17 -0.55 8.47 8.26 2k4iA12 GLN 102 HA -0.03 -0.01 0.36 -0.75 4.36 3.92 2k4iA12 GLN 102 HB2 -0.01 0.05 0.14 -0.04 2.15 2.28 2k4iA12 GLN 102 HB3 -0.02 0.14 0.14 -0.04 2.02 2.25 2k4iA12 GLN 102 HG2 -0.03 0.02 -0.11 -0.04 2.40 2.23 2k4iA12 GLN 102 HG3 -0.03 -0.04 0.05 -0.04 2.39 2.33 2k4iA12 GLN 102 HE21 -0.01 -0.00 0.00 -0.04 6.97 6.91 2k4iA12 GLN 102 HE22 -0.01 -0.01 -0.01 -0.04 7.69 7.61 2k4iA12 ILE 103 H -0.02 0.42 -0.32 -0.55 8.25 7.78 2k4iA12 ILE 103 HA -0.09 0.03 0.40 -0.75 4.18 3.76 2k4iA12 ILE 103 HB 0.11 0.19 0.16 -0.04 1.89 2.31 2k4iA12 ILE 103 HG12 0.03 -0.04 0.03 -0.04 1.49 1.47 2k4iA12 ILE 103 HG13 0.03 0.24 0.12 -0.04 1.21 1.55 2k4iA12 ILE 103 HG23 0.26 -0.02 -0.06 -0.04 0.93 1.07 2k4iA12 ILE 103 HD13 0.10 -0.03 -0.06 -0.04 0.88 0.86 2k4iA12 VAL 104 H -0.12 0.43 -0.09 -0.55 8.24 7.91 2k4iA12 VAL 104 HA -0.51 0.04 0.42 -0.75 4.13 3.32 2k4iA12 VAL 104 HB -0.24 0.10 0.22 -0.04 2.12 2.16 2k4iA12 VAL 104 HG13 -0.44 -0.02 -0.05 -0.04 0.97 0.42 2k4iA12 VAL 104 HG23 -0.46 0.05 0.08 -0.04 0.95 0.57 2k4iA12 ARG 105 H -0.12 0.63 -0.01 -0.55 8.46 8.42 2k4iA12 ARG 105 HA -0.06 0.01 0.45 -0.75 4.34 3.98 2k4iA12 ARG 105 HB2 -0.02 0.01 0.09 -0.04 1.90 1.94 2k4iA12 ARG 105 HB3 -0.04 0.10 0.06 -0.04 1.80 1.88 2k4iA12 ARG 105 HG2 -0.02 -0.01 -0.07 -0.04 1.67 1.53 2k4iA12 ARG 105 HG3 -0.01 -0.04 0.09 -0.04 1.67 1.67 2k4iA12 ARG 105 HD2 0.03 0.01 -0.02 -0.04 3.22 3.19 2k4iA12 ARG 105 HD3 0.00 0.00 -0.03 -0.04 3.22 3.16 2k4iA12 ARG 106 H -0.12 0.43 -0.47 -0.55 8.46 7.75 2k4iA12 ARG 106 HA -0.08 -0.02 0.43 -0.75 4.34 3.92 2k4iA12 ARG 106 HB2 -0.19 0.15 0.27 -0.04 1.90 2.10 2k4iA12 ARG 106 HB3 -0.24 -0.04 -0.02 -0.04 1.80 1.46 2k4iA12 ARG 106 HG2 -0.07 -0.04 0.03 -0.04 1.67 1.55 2k4iA12 ARG 106 HG3 -0.08 -0.06 -0.07 -0.04 1.67 1.42 2k4iA12 ARG 106 HD2 -0.08 -0.01 0.05 -0.04 3.22 3.14 2k4iA12 ARG 106 HD3 -0.05 -0.03 0.00 -0.04 3.22 3.10 2k4iA12 HIS 107 H -0.12 0.44 -0.28 -0.55 8.41 7.90 2k4iA12 HIS 107 HA -0.00 0.08 0.54 -0.75 4.63 4.49 2k4iA12 HIS 107 HB2 -0.14 0.17 0.17 -0.04 3.26 3.41 2k4iA12 HIS 107 HB3 -0.01 -0.05 0.04 -0.04 3.20 3.14 2k4iA12 HIS 107 HD2 -0.09 -0.03 -0.09 -0.04 6.97 6.71 2k4iA12 HIS 107 HE1 0.10 -0.02 -0.02 -0.04 7.75 7.77 2k4iA12 LEU 108 H -0.01 0.27 -0.23 -0.55 8.37 7.85 2k4iA12 LEU 108 HA 0.01 0.15 0.66 -0.75 4.35 4.41 2k4iA12 LEU 108 HB2 -0.03 0.04 0.19 -0.04 1.64 1.80 2k4iA12 LEU 108 HB3 -0.01 -0.01 0.02 -0.04 1.64 1.59 2k4iA12 LEU 108 HG -0.06 0.04 -0.02 -0.04 1.64 1.57 2k4iA12 LEU 108 HD13 -0.06 -0.01 -0.05 -0.04 0.93 0.77 2k4iA12 LEU 108 HD23 -0.02 0.00 -0.01 -0.04 0.89 0.82 2k4iA12 VAL 109 H -0.02 0.69 0.12 -0.55 8.24 8.48 2k4iA12 VAL 109 HA -0.01 0.00 0.41 -0.75 4.13 3.78 2k4iA12 VAL 109 HB -0.02 0.10 0.08 -0.04 2.12 2.23 2k4iA12 VAL 109 HG13 -0.01 -0.01 -0.01 -0.04 0.97 0.90 2k4iA12 VAL 109 HG23 -0.02 0.02 0.07 -0.04 0.95 0.98 2k4iA12 ALA 110 H -0.00 0.23 -0.67 -0.55 8.40 7.41 2k4iA12 ALA 110 HA 0.00 0.05 0.37 -0.75 4.34 4.01 2k4iA12 ALA 110 HB3 0.02 0.03 0.05 -0.04 1.41 1.47 2k4iA12 GLU 111 H 0.02 0.31 -0.44 -0.55 8.60 7.93 2k4iA12 GLU 111 HA 0.02 0.19 0.75 -0.75 4.29 4.49 2k4iA12 GLU 111 HB2 0.02 0.11 0.15 -0.04 2.09 2.33 2k4iA12 GLU 111 HB3 0.01 -0.02 -0.04 -0.04 1.99 1.90 2k4iA12 GLU 111 HG2 0.02 -0.00 0.03 -0.04 2.34 2.35 2k4iA12 GLU 111 HG3 0.03 0.00 -0.07 -0.04 2.34 2.27 2k4iA12 THR 112 H 0.01 0.45 0.05 -0.55 8.28 8.23 2k4iA12 THR 112 HA 0.00 0.12 0.60 -0.75 4.39 4.36 2k4iA12 THR 112 HB -0.00 -0.02 0.04 -0.04 4.32 4.30 2k4iA12 THR 112 HG23 -0.00 -0.01 -0.01 -0.04 1.22 1.16 2k4iA12 GLY 113 H 0.00 0.47 -0.20 -0.55 8.43 8.15 2k4iA12 GLY 113 HA2 -0.00 0.09 0.69 -0.51 4.01 4.29 2k4iA12 GLY 113 HA3 -0.00 0.08 0.35 -0.51 4.01 3.93 2k4iA12 THR 114 H 0.00 0.22 -0.88 -0.55 8.28 7.08 2k4iA12 THR 114 HA 0.00 0.16 0.74 -0.75 4.39 4.54 2k4iA12 THR 114 HB 0.01 0.10 -0.11 -0.04 4.32 4.27 2k4iA12 THR 114 HG23 0.01 -0.04 -0.08 -0.04 1.22 1.07 2k4iA12 ALA 115 H 0.00 0.21 -0.21 -0.55 8.40 7.86 2k4iA12 ALA 115 HA 0.00 0.16 0.41 -0.75 4.34 4.16 2k4iA12 ALA 115 HB3 0.00 0.02 0.06 -0.04 1.41 1.46 2k4iA12 GLU 116 H 0.00 0.08 -0.42 -0.55 8.60 7.71 2k4iA12 GLU 116 HA 0.00 0.20 0.69 -0.75 4.29 4.43 2k4iA12 GLU 116 HB2 0.00 0.03 0.03 -0.04 2.09 2.11 2k4iA12 GLU 116 HB3 0.00 -0.00 0.15 -0.04 1.99 2.10 2k4iA12 GLU 116 HG2 0.00 -0.05 -0.07 -0.04 2.34 2.17 2k4iA12 GLU 116 HG3 0.00 0.00 -0.01 -0.04 2.34 2.29 2k4iA12 LYS 117 H 0.00 0.35 -0.73 -0.55 8.42 7.50 2k4iA12 LYS 117 HA 0.00 0.10 0.65 -0.75 4.32 4.33 2k4iA12 LYS 117 HB2 0.00 -0.10 -0.20 -0.04 1.87 1.54 2k4iA12 LYS 117 HB3 0.01 0.05 0.14 -0.04 1.79 1.94 2k4iA12 LYS 117 HG2 0.01 -0.04 0.10 -0.04 1.46 1.49 2k4iA12 LYS 117 HG3 0.00 0.05 0.12 -0.04 1.46 1.59 2k4iA12 LYS 117 HD2 0.00 -0.00 -0.03 -0.04 1.69 1.62 2k4iA12 LYS 117 HD3 0.00 0.02 0.00 -0.04 1.68 1.66 2k4iA12 LYS 117 HE2 0.00 -0.01 0.01 -0.04 2.99 2.96 2k4iA12 LYS 117 HE3 0.00 -0.01 0.03 -0.04 2.99 2.97 2k4iA12 MET 118 H 0.00 0.26 -0.00 -0.55 8.47 8.18 2k4iA12 MET 118 HA 0.01 0.04 0.50 -0.75 4.52 4.32 2k4iA12 MET 118 HB2 0.01 0.01 -0.21 -0.04 2.15 1.91 2k4iA12 MET 118 HB3 0.01 0.11 -0.03 -0.04 2.03 2.08 2k4iA12 MET 118 HG2 0.01 -0.03 0.23 -0.04 2.63 2.79 2k4iA12 MET 118 HG3 0.01 0.03 0.00 -0.04 2.56 2.56 2k4iA12 MET 118 HE3 0.01 -0.02 0.03 -0.04 2.10 2.07 2k4iA12 PRO 119 HA 0.00 0.03 0.42 -0.51 4.44 4.38 2k4iA12 PRO 119 HB2 0.00 0.07 0.09 -0.04 2.28 2.40 2k4iA12 PRO 119 HB3 0.00 -0.03 0.12 -0.04 2.02 2.07 2k4iA12 PRO 119 HG2 0.01 0.11 -0.03 -0.04 2.03 2.08 2k4iA12 PRO 119 HG3 0.00 -0.00 0.05 -0.04 2.03 2.04 2k4iA12 PRO 119 HD2 0.01 0.13 0.19 -0.04 3.68 3.96 2k4iA12 PRO 119 HD3 0.00 0.10 0.15 -0.04 3.65 3.86 2k4iA12 SER 120 H 0.00 0.01 0.14 -0.55 8.46 8.07 2k4iA12 SER 120 HA 0.00 0.04 0.41 -0.75 4.49 4.19 2k4iA12 SER 120 HB2 0.00 0.09 0.05 -0.04 3.95 4.06 2k4iA12 SER 120 HB3 0.00 -0.03 0.15 -0.04 3.93 4.01 2k4iA12 THR 121 H 0.00 0.02 0.17 -0.55 8.28 7.93 2k4iA12 THR 121 HA 0.00 0.10 0.37 -0.75 4.39 4.11 2k4iA12 THR 121 HB 0.00 0.03 -0.05 -0.04 4.32 4.25 2k4iA12 THR 121 HG23 0.00 0.03 0.06 -0.04 1.22 1.27 2k4iA12 SER 122 H 0.01 0.27 0.19 -0.55 8.46 8.38 2k4iA12 SER 122 HA 0.00 0.06 0.49 -0.75 4.49 4.29 2k4iA12 SER 122 HB2 0.00 0.21 -0.33 -0.04 3.95 3.79 2k4iA12 SER 122 HB3 0.00 0.01 -0.07 -0.04 3.93 3.83 2k4iA12 ARG 123 H 0.00 0.09 0.13 -0.55 8.46 8.14 2k4iA12 ARG 123 HA 0.00 -0.05 0.37 -0.75 4.34 3.92 2k4iA12 ARG 123 HB2 0.01 -0.06 -0.19 -0.04 1.90 1.61 2k4iA12 ARG 123 HB3 0.01 0.20 0.28 -0.04 1.80 2.25 2k4iA12 ARG 123 HG2 0.01 0.07 0.02 -0.04 1.67 1.73 2k4iA12 ARG 123 HG3 0.01 -0.06 0.04 -0.04 1.67 1.61 2k4iA12 ARG 123 HD2 0.01 -0.02 -0.02 -0.04 3.22 3.14 2k4iA12 ARG 123 HD3 0.01 0.03 -0.00 -0.04 3.22 3.22 2k4iA12 PRO 124 HA 0.00 0.14 0.34 -0.51 4.44 4.41 2k4iA12 PRO 124 HB2 0.00 0.02 -0.04 -0.04 2.28 2.22 2k4iA12 PRO 124 HB3 0.00 0.02 0.01 -0.04 2.02 2.02 2k4iA12 PRO 124 HG2 0.00 0.02 0.01 -0.04 2.03 2.02 2k4iA12 PRO 124 HG3 0.00 0.04 0.02 -0.04 2.03 2.05 2k4iA12 PRO 124 HD2 0.00 0.04 0.21 -0.04 3.68 3.89 2k4iA12 PRO 124 HD3 0.00 0.05 0.04 -0.04 3.65 3.69 2k4iA12 THR 125 H 0.00 -0.08 -0.36 -0.55 8.28 7.29 2k4iA12 THR 125 HA 0.00 -0.02 0.30 -0.75 4.39 3.92 2k4iA12 THR 125 HB 0.00 0.22 -0.06 -0.04 4.32 4.45 2k4iA12 THR 125 HG23 0.00 -0.03 0.06 -0.04 1.22 1.22 2k4iA12 ALA 126 H 0.00 -0.02 0.14 -0.55 8.40 7.98 2k4iA12 ALA 126 HA 0.01 0.15 0.58 -0.75 4.34 4.32 2k4iA12 ALA 126 HB3 0.01 -0.01 0.09 -0.04 1.41 1.45 2k4iA12 PRO 127 HA 0.01 0.07 0.37 -0.51 4.44 4.38 2k4iA12 PRO 127 HB2 0.01 0.00 0.12 -0.04 2.28 2.38 2k4iA12 PRO 127 HB3 0.02 0.02 0.12 -0.04 2.02 2.14 2k4iA12 PRO 127 HG2 0.01 0.10 -0.02 -0.04 2.03 2.08 2k4iA12 PRO 127 HG3 0.02 0.00 0.05 -0.04 2.03 2.06 2k4iA12 PRO 127 HD2 0.01 0.03 0.19 -0.04 3.68 3.86 2k4iA12 PRO 127 HD3 0.01 0.18 0.19 -0.04 3.65 4.00 2k4iA12 SER 128 H 0.01 0.03 0.12 -0.55 8.46 8.07 2k4iA12 SER 128 HA 0.00 0.10 0.44 -0.75 4.49 4.28 2k4iA12 SER 128 HB2 0.00 0.07 0.08 -0.04 3.95 4.06 2k4iA12 SER 128 HB3 0.00 -0.13 0.19 -0.04 3.93 3.95 2k4iA12 SER 129 H -0.00 0.03 0.12 -0.55 8.46 8.06 2k4iA12 SER 129 HA -0.00 0.05 0.33 -0.75 4.49 4.12 2k4iA12 SER 129 HB2 -0.01 -0.03 0.11 -0.04 3.95 3.98 2k4iA12 SER 129 HB3 -0.01 0.13 0.13 -0.04 3.93 4.14 2k4iA12 GLU 130 H -0.00 0.08 0.14 -0.55 8.60 8.27 2k4iA12 GLU 130 HA -0.00 0.19 0.80 -0.75 4.29 4.53 2k4iA12 GLU 130 HB2 0.00 0.04 0.00 -0.04 2.09 2.09 2k4iA12 GLU 130 HB3 -0.00 0.01 0.05 -0.04 1.99 2.00 2k4iA12 GLU 130 HG2 0.01 -0.11 0.07 -0.04 2.34 2.27 2k4iA12 GLU 130 HG3 0.01 0.12 -0.06 -0.04 2.34 2.38 2k4iA12 LYS 131 H -0.01 0.04 0.09 -0.55 8.42 7.99 2k4iA12 LYS 131 HA -0.03 -0.02 0.44 -0.75 4.32 3.96 2k4iA12 LYS 131 HB2 -0.02 0.04 -0.36 -0.04 1.87 1.49 2k4iA12 LYS 131 HB3 -0.03 0.07 0.21 -0.04 1.79 2.00 2k4iA12 LYS 131 HG2 -0.03 0.04 0.04 -0.04 1.46 1.47 2k4iA12 LYS 131 HG3 -0.02 -0.04 0.06 -0.04 1.46 1.41 2k4iA12 LYS 131 HD2 -0.01 -0.04 -0.11 -0.04 1.69 1.49 2k4iA12 LYS 131 HD3 -0.01 0.02 -0.01 -0.04 1.68 1.63 2k4iA12 LYS 131 HE2 -0.01 0.00 -0.01 -0.04 2.99 2.93 2k4iA12 LYS 131 HE3 -0.01 -0.00 0.00 -0.04 2.99 2.94 2k4iA12 GLY 132 H -0.06 -0.08 0.19 -0.55 8.43 7.93 2k4iA12 GLY 132 HA2 -0.05 0.33 0.86 -0.51 4.01 4.64 2k4iA12 GLY 132 HA3 -0.06 -0.16 0.37 -0.51 4.01 3.65 2k4iA12 GLY 133 H -0.09 0.09 0.09 -0.55 8.43 7.97 2k4iA12 GLY 133 HA2 -0.18 -0.05 0.38 -0.51 4.01 3.66 2k4iA12 GLY 133 HA3 -0.13 0.26 0.88 -0.51 4.01 4.50 2k4iA12 ASN 134 H -0.00 0.25 0.16 -0.55 8.53 8.39 2k4iA12 ASN 134 HA -0.09 -0.01 0.51 -0.75 4.76 4.42 2k4iA12 ASN 134 HB2 -0.04 0.02 -0.14 -0.04 2.88 2.68 2k4iA12 ASN 134 HB3 -0.03 -0.00 -0.05 -0.04 2.79 2.66 2k4iA12 ASN 134 HD21 -0.05 -0.01 -0.06 -0.04 7.03 6.87 2k4iA12 ASN 134 HD22 -0.06 -0.02 0.01 -0.04 7.74 7.62 2k4iA12 TYR 135 H -0.17 0.07 0.05 -0.55 8.29 7.68 2k4iA12 TYR 135 HA -0.01 0.00 0.20 -0.75 4.56 4.00 2k4iA12 TYR 135 HB2 -0.03 0.19 -0.34 -0.04 3.06 2.84 2k4iA12 TYR 135 HB3 -0.02 0.03 0.11 -0.04 2.98 3.06 2k4iA12 TYR 135 HD2 -0.02 0.01 -0.04 -0.04 7.15 7.06 2k4iA12 TYR 135 HE2 -0.01 -0.00 -0.00 -0.04 6.85 6.79