============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 14 rings ring int. center anis. iso. PHE 8 1.000 -8.097 -6.245 -15.192 -99.200 -91.000 HIS 12 0.900 -10.194 -11.076 -14.035 -99.200 -91.000 TYR 25 0.840 -1.298 -21.661 -17.891 -99.200 -91.000 PHE 46 1.000 -4.051 -16.838 -15.790 -99.200 -91.000 HIS 48 0.900 -0.434 -16.741 -22.761 -99.200 -91.000 PHE 59 1.000 -6.716 5.528 -22.474 -99.200 -91.000 TYR 73 0.840 -13.957 1.716 -21.457 -99.200 -91.000 HIS 80 0.900 -1.460 -14.664 -29.455 -99.200 -91.000 TYR 92 0.840 -10.600 -25.205 -0.877 -99.200 -91.000 TYR 97 0.840 -9.718 -23.287 -11.800 -99.200 -91.000 HIS 105 0.900 -11.069 -8.451 -31.559 -99.200 -91.000 TYR 115 0.840 -11.149 5.640 -18.412 -99.200 -91.000 HIS 119 0.900 -15.271 -6.280 -14.597 -99.200 -91.000 PHE 120 1.000 -10.187 -10.302 -18.936 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2k11A17 LYS 1 HA 0.01 -0.04 0.14 -0.75 4.32 3.67 2k11A17 LYS 1 HB2 0.01 0.00 0.08 -0.04 1.87 1.92 2k11A17 LYS 1 HB3 0.01 -0.02 0.13 -0.04 1.79 1.87 2k11A17 LYS 1 HG2 0.01 -0.01 0.04 -0.04 1.46 1.46 2k11A17 LYS 1 HG3 0.01 -0.00 0.04 -0.04 1.46 1.47 2k11A17 LYS 1 HD2 0.01 0.00 0.02 -0.04 1.69 1.68 2k11A17 LYS 1 HD3 0.01 -0.00 0.03 -0.04 1.68 1.67 2k11A17 LYS 1 HE2 0.01 -0.01 0.01 -0.04 2.99 2.96 2k11A17 LYS 1 HE3 0.01 -0.00 0.02 -0.04 2.99 2.97 2k11A17 GLU 2 H 0.01 0.29 0.15 -0.55 8.60 8.51 2k11A17 GLU 2 HA 0.02 0.08 0.66 -0.75 4.29 4.28 2k11A17 GLU 2 HB2 0.01 0.10 -0.21 -0.04 2.09 1.95 2k11A17 GLU 2 HB3 0.01 -0.02 -0.04 -0.04 1.99 1.90 2k11A17 GLU 2 HG2 0.02 0.07 0.09 -0.04 2.34 2.48 2k11A17 GLU 2 HG3 0.01 0.00 0.10 -0.04 2.34 2.42 2k11A17 SER 3 H 0.02 0.18 0.16 -0.55 8.46 8.28 2k11A17 SER 3 HA 0.02 0.26 0.89 -0.75 4.49 4.91 2k11A17 SER 3 HB2 0.02 0.11 -0.12 -0.04 3.95 3.92 2k11A17 SER 3 HB3 0.03 -0.12 -0.02 -0.04 3.93 3.79 2k11A17 ARG 4 H 0.03 0.17 0.16 -0.55 8.46 8.27 2k11A17 ARG 4 HA 0.04 0.22 0.64 -0.75 4.34 4.49 2k11A17 ARG 4 HB2 0.03 0.06 0.11 -0.04 1.90 2.06 2k11A17 ARG 4 HB3 0.03 -0.07 0.21 -0.04 1.80 1.93 2k11A17 ARG 4 HG2 0.03 0.02 -0.19 -0.04 1.67 1.49 2k11A17 ARG 4 HG3 0.04 0.04 0.00 -0.04 1.67 1.71 2k11A17 ARG 4 HD2 0.02 0.02 0.00 -0.04 3.22 3.22 2k11A17 ARG 4 HD3 0.02 -0.02 0.01 -0.04 3.22 3.19 2k11A17 ALA 5 H 0.04 0.14 0.10 -0.55 8.40 8.13 2k11A17 ALA 5 HA 0.06 0.13 0.36 -0.75 4.34 4.14 2k11A17 ALA 5 HB3 0.03 0.04 0.00 -0.04 1.41 1.44 2k11A17 LYS 6 H 0.06 -0.01 -0.63 -0.55 8.42 7.29 2k11A17 LYS 6 HA 0.08 -0.01 0.35 -0.75 4.32 3.99 2k11A17 LYS 6 HB2 0.04 0.03 -0.05 -0.04 1.87 1.85 2k11A17 LYS 6 HB3 0.03 0.09 -0.05 -0.04 1.79 1.83 2k11A17 LYS 6 HG2 0.05 -0.06 -0.02 -0.04 1.46 1.38 2k11A17 LYS 6 HG3 0.03 -0.00 -0.01 -0.04 1.46 1.43 2k11A17 LYS 6 HD2 0.02 0.04 -0.01 -0.04 1.69 1.70 2k11A17 LYS 6 HD3 0.02 0.07 0.01 -0.04 1.68 1.73 2k11A17 LYS 6 HE2 0.02 0.03 0.01 -0.04 2.99 3.01 2k11A17 LYS 6 HE3 0.04 -0.05 0.05 -0.04 2.99 2.99 2k11A17 LYS 7 H 0.08 0.46 -0.26 -0.55 8.42 8.14 2k11A17 LYS 7 HA 0.04 0.04 0.33 -0.75 4.32 3.97 2k11A17 LYS 7 HB2 0.05 -0.01 0.20 -0.04 1.87 2.07 2k11A17 LYS 7 HB3 0.09 0.07 0.08 -0.04 1.79 1.99 2k11A17 LYS 7 HG2 0.06 0.00 0.00 -0.04 1.46 1.49 2k11A17 LYS 7 HG3 0.03 0.01 0.12 -0.04 1.46 1.58 2k11A17 LYS 7 HD2 0.03 -0.01 0.04 -0.04 1.69 1.71 2k11A17 LYS 7 HD3 0.05 -0.03 0.05 -0.04 1.68 1.70 2k11A17 LYS 7 HE2 0.03 -0.04 0.02 -0.04 2.99 2.96 2k11A17 LYS 7 HE3 0.05 0.00 0.01 -0.04 2.99 3.02 2k11A17 PHE 8 H 0.23 0.36 -0.65 -0.55 8.34 7.74 2k11A17 PHE 8 HA 0.13 0.12 0.62 -0.75 4.62 4.74 2k11A17 PHE 8 HB2 0.10 0.19 -0.23 -0.04 3.15 3.17 2k11A17 PHE 8 HB3 0.06 0.30 0.27 -0.04 3.06 3.65 2k11A17 PHE 8 HD2 0.09 -0.01 -0.18 -0.04 7.28 7.14 2k11A17 PHE 8 HE2 -0.03 -0.04 -0.46 -0.04 7.38 6.81 2k11A17 PHE 8 HZ -0.05 -0.01 -0.18 -0.04 7.32 7.04 2k11A17 GLN 9 H 0.36 0.39 0.12 -0.55 8.47 8.80 2k11A17 GLN 9 HA -0.32 -0.10 0.36 -0.75 4.36 3.56 2k11A17 GLN 9 HB2 0.06 0.01 0.21 -0.04 2.15 2.39 2k11A17 GLN 9 HB3 -0.00 0.02 0.01 -0.04 2.02 2.01 2k11A17 GLN 9 HG2 0.13 -0.10 0.03 -0.04 2.40 2.41 2k11A17 GLN 9 HG3 0.34 -0.03 0.07 -0.04 2.39 2.72 2k11A17 GLN 9 HE21 0.40 -0.07 0.06 -0.04 6.97 7.32 2k11A17 GLN 9 HE22 0.15 -0.05 -0.03 -0.04 7.69 7.72 2k11A17 ARG 10 H -0.05 0.24 -0.03 -0.55 8.46 8.07 2k11A17 ARG 10 HA -0.16 -0.01 0.28 -0.75 4.34 3.70 2k11A17 ARG 10 HB2 -0.08 0.00 0.06 -0.04 1.90 1.84 2k11A17 ARG 10 HB3 -0.05 -0.13 0.09 -0.04 1.80 1.67 2k11A17 ARG 10 HG2 -0.02 -0.13 -0.11 -0.04 1.67 1.38 2k11A17 ARG 10 HG3 -0.04 0.09 -0.15 -0.04 1.67 1.53 2k11A17 ARG 10 HD2 -0.04 0.08 -0.13 -0.04 3.22 3.09 2k11A17 ARG 10 HD3 -0.08 0.08 -0.53 -0.04 3.22 2.65 2k11A17 GLN 11 H -0.19 0.08 -1.39 -0.55 8.47 6.42 2k11A17 GLN 11 HA -0.22 0.04 0.52 -0.75 4.36 3.95 2k11A17 GLN 11 HB2 -0.12 0.25 0.29 -0.04 2.15 2.53 2k11A17 GLN 11 HB3 -0.41 -0.24 0.27 -0.04 2.02 1.61 2k11A17 GLN 11 HG2 -0.46 -0.05 0.01 -0.04 2.40 1.86 2k11A17 GLN 11 HG3 -0.15 0.03 0.09 -0.04 2.39 2.32 2k11A17 GLN 11 HE21 0.05 0.31 0.09 -0.04 6.97 7.39 2k11A17 GLN 11 HE22 0.17 -0.11 0.05 -0.04 7.69 7.75 2k11A17 HIS 12 H -0.34 0.28 0.15 -0.55 8.41 7.96 2k11A17 HIS 12 HA -0.23 0.09 0.73 -0.75 4.63 4.47 2k11A17 HIS 12 HB2 -0.42 -0.19 0.13 -0.04 3.26 2.75 2k11A17 HIS 12 HB3 -0.77 0.07 0.07 -0.04 3.20 2.52 2k11A17 HIS 12 HD2 -0.56 0.15 0.07 -0.04 6.97 6.58 2k11A17 HIS 12 HE1 -0.04 0.07 0.08 -0.04 7.75 7.82 2k11A17 MET 13 H -0.27 -0.04 0.11 -0.55 8.47 7.72 2k11A17 MET 13 HA -0.09 -0.07 0.34 -0.75 4.52 3.95 2k11A17 MET 13 HB2 0.07 -0.02 0.04 -0.04 2.15 2.20 2k11A17 MET 13 HB3 0.00 -0.05 0.11 -0.04 2.03 2.04 2k11A17 MET 13 HG2 0.05 -0.10 0.03 -0.04 2.63 2.57 2k11A17 MET 13 HG3 -0.16 0.21 0.06 -0.04 2.56 2.63 2k11A17 MET 13 HE3 0.06 0.02 0.03 -0.04 2.10 2.16 2k11A17 ASP 14 H -0.20 0.11 0.23 -0.55 8.40 8.00 2k11A17 ASP 14 HA -0.23 -0.02 0.56 -0.75 4.63 4.19 2k11A17 ASP 14 HB2 -0.87 0.35 -0.25 -0.04 2.71 1.89 2k11A17 ASP 14 HB3 -0.95 -0.12 0.06 -0.04 2.70 1.66 2k11A17 SER 15 H -0.06 0.04 0.07 -0.55 8.46 7.96 2k11A17 SER 15 HA 0.04 0.17 0.64 -0.75 4.49 4.58 2k11A17 SER 15 HB2 0.05 0.08 -0.18 -0.04 3.95 3.86 2k11A17 SER 15 HB3 0.03 0.04 -0.35 -0.04 3.93 3.61 2k11A17 ASP 16 H -0.01 -0.04 0.00 -0.55 8.40 7.80 2k11A17 ASP 16 HA 0.03 0.00 0.31 -0.75 4.63 4.23 2k11A17 ASP 16 HB2 -0.01 -0.04 0.02 -0.04 2.71 2.64 2k11A17 ASP 16 HB3 0.02 0.03 -0.04 -0.04 2.70 2.67 2k11A17 SER 17 H 0.07 -0.06 -0.49 -0.55 8.46 7.44 2k11A17 SER 17 HA 0.20 -0.03 0.27 -0.75 4.49 4.18 2k11A17 SER 17 HB2 0.27 0.10 -0.14 -0.04 3.95 4.13 2k11A17 SER 17 HB3 0.58 0.00 0.02 -0.04 3.93 4.49 2k11A17 SER 18 H 0.30 0.06 0.14 -0.55 8.46 8.41 2k11A17 SER 18 HA -0.00 0.26 0.91 -0.75 4.49 4.91 2k11A17 SER 18 HB2 0.06 -0.10 0.06 -0.04 3.95 3.93 2k11A17 SER 18 HB3 -0.04 0.06 0.04 -0.04 3.93 3.94 2k11A17 PRO 19 HA -0.45 0.06 0.34 -0.51 4.44 3.89 2k11A17 PRO 19 HB2 -0.20 -0.03 0.08 -0.04 2.28 2.08 2k11A17 PRO 19 HB3 -0.43 0.03 0.09 -0.04 2.02 1.67 2k11A17 PRO 19 HG2 -0.18 0.03 -0.03 -0.04 2.03 1.82 2k11A17 PRO 19 HG3 -0.28 0.05 0.05 -0.04 2.03 1.81 2k11A17 PRO 19 HD2 -0.16 0.10 0.19 -0.04 3.68 3.77 2k11A17 PRO 19 HD3 -0.39 0.21 0.17 -0.04 3.65 3.59 2k11A17 SER 20 H -0.12 0.11 0.12 -0.55 8.46 8.02 2k11A17 SER 20 HA -0.07 0.02 0.31 -0.75 4.49 4.01 2k11A17 SER 20 HB2 -0.06 -0.04 -0.10 -0.04 3.95 3.71 2k11A17 SER 20 HB3 -0.06 0.25 0.09 -0.04 3.93 4.17 2k11A17 SER 21 H -0.14 0.07 -0.09 -0.55 8.46 7.76 2k11A17 SER 21 HA -0.09 0.11 0.90 -0.75 4.49 4.65 2k11A17 SER 21 HB2 -0.55 -0.02 0.05 -0.04 3.95 3.38 2k11A17 SER 21 HB3 -0.72 -0.09 -0.05 -0.04 3.93 3.03 2k11A17 SER 22 H -0.02 0.04 0.17 -0.55 8.46 8.11 2k11A17 SER 22 HA -0.02 0.44 1.05 -0.75 4.49 5.20 2k11A17 SER 22 HB2 -0.02 -0.00 -0.06 -0.04 3.95 3.83 2k11A17 SER 22 HB3 -0.01 -0.06 0.08 -0.04 3.93 3.90 2k11A17 SER 23 H 0.02 -0.04 0.20 -0.55 8.46 8.09 2k11A17 SER 23 HA 0.02 0.17 0.41 -0.75 4.49 4.34 2k11A17 SER 23 HB2 0.06 -0.02 0.11 -0.04 3.95 4.06 2k11A17 SER 23 HB3 0.02 -0.04 0.22 -0.04 3.93 4.09 2k11A17 THR 24 H 0.02 0.19 0.14 -0.55 8.28 8.09 2k11A17 THR 24 HA 0.02 0.17 0.40 -0.75 4.39 4.22 2k11A17 THR 24 HB -0.03 -0.06 0.11 -0.04 4.32 4.30 2k11A17 THR 24 HG23 -0.04 0.05 0.08 -0.04 1.22 1.27 2k11A17 TYR 25 H 0.14 0.02 -1.64 -0.55 8.29 6.25 2k11A17 TYR 25 HA -0.01 0.03 0.21 -0.75 4.56 4.04 2k11A17 TYR 25 HB2 -0.00 -0.02 -0.02 -0.04 3.06 2.97 2k11A17 TYR 25 HB3 -0.02 0.09 -0.14 -0.04 2.98 2.88 2k11A17 TYR 25 HD2 -0.05 -0.01 -0.24 -0.04 7.15 6.80 2k11A17 TYR 25 HE2 -0.14 -0.01 -0.08 -0.04 6.85 6.57 2k11A17 CYS 26 H 0.21 0.19 -0.46 -0.55 8.50 7.88 2k11A17 CYS 26 HA -0.15 0.08 0.38 -0.75 4.58 4.14 2k11A17 CYS 26 HB2 0.11 -0.06 -0.17 -0.04 2.97 2.81 2k11A17 CYS 26 HB3 0.03 0.05 -0.20 -0.04 2.97 2.81 2k11A17 ASN 27 H 0.08 0.05 -0.09 -0.55 8.53 8.03 2k11A17 ASN 27 HA -0.28 0.20 0.33 -0.75 4.76 4.26 2k11A17 ASN 27 HB2 -0.14 -0.17 0.26 -0.04 2.88 2.79 2k11A17 ASN 27 HB3 -0.07 0.08 0.17 -0.04 2.79 2.93 2k11A17 ASN 27 HD21 -0.12 -0.00 0.06 -0.04 7.03 6.92 2k11A17 ASN 27 HD22 -0.15 0.01 -0.04 -0.04 7.74 7.52 2k11A17 GLN 28 H -0.05 0.41 -0.50 -0.55 8.47 7.79 2k11A17 GLN 28 HA -0.05 0.09 0.62 -0.75 4.36 4.27 2k11A17 GLN 28 HB2 -0.08 0.02 0.01 -0.04 2.15 2.06 2k11A17 GLN 28 HB3 -0.07 0.01 -0.06 -0.04 2.02 1.86 2k11A17 GLN 28 HG2 -0.05 0.02 -0.04 -0.04 2.40 2.29 2k11A17 GLN 28 HG3 -0.06 -0.04 -0.13 -0.04 2.39 2.12 2k11A17 GLN 28 HE21 -0.04 0.01 -0.13 -0.04 6.97 6.78 2k11A17 GLN 28 HE22 -0.02 -0.04 -0.09 -0.04 7.69 7.49 2k11A17 MET 29 H -0.20 0.47 0.10 -0.55 8.47 8.29 2k11A17 MET 29 HA -0.13 -0.05 0.35 -0.75 4.52 3.94 2k11A17 MET 29 HB2 -0.48 -0.01 0.29 -0.04 2.15 1.91 2k11A17 MET 29 HB3 -0.24 0.00 -0.03 -0.04 2.03 1.72 2k11A17 MET 29 HG2 -0.68 -0.08 0.15 -0.04 2.63 1.97 2k11A17 MET 29 HG3 -2.61 -0.14 -0.12 -0.04 2.56 -0.35 2k11A17 MET 29 HE3 -0.08 -0.01 -0.01 -0.04 2.10 1.96 2k11A17 MET 30 H -0.09 0.48 -0.17 -0.55 8.47 8.14 2k11A17 MET 30 HA 0.07 0.10 0.32 -0.75 4.52 4.26 2k11A17 MET 30 HB2 0.11 0.13 -0.10 -0.04 2.15 2.25 2k11A17 MET 30 HB3 0.02 -0.02 -0.17 -0.04 2.03 1.82 2k11A17 MET 30 HG2 -0.28 -0.03 -0.05 -0.04 2.63 2.24 2k11A17 MET 30 HG3 -0.57 -0.05 -0.15 -0.04 2.56 1.75 2k11A17 MET 30 HE3 0.07 0.01 0.04 -0.04 2.10 2.17 2k11A17 ARG 31 H 0.06 0.34 -0.35 -0.55 8.46 7.96 2k11A17 ARG 31 HA 0.04 -0.21 0.47 -0.75 4.34 3.88 2k11A17 ARG 31 HB2 -0.00 0.02 0.15 -0.04 1.90 2.02 2k11A17 ARG 31 HB3 -0.01 0.16 0.33 -0.04 1.80 2.23 2k11A17 ARG 31 HG2 -0.01 0.02 -0.40 -0.04 1.67 1.23 2k11A17 ARG 31 HG3 -0.01 -0.09 -0.07 -0.04 1.67 1.46 2k11A17 ARG 31 HD2 -0.07 0.04 -0.00 -0.04 3.22 3.15 2k11A17 ARG 31 HD3 -0.04 -0.05 -0.02 -0.04 3.22 3.07 2k11A17 ARG 32 H -0.01 0.73 -0.02 -0.55 8.46 8.61 2k11A17 ARG 32 HA -0.01 -0.04 0.35 -0.75 4.34 3.89 2k11A17 ARG 32 HB2 -0.03 -0.10 0.02 -0.04 1.90 1.76 2k11A17 ARG 32 HB3 -0.01 0.23 0.08 -0.04 1.80 2.06 2k11A17 ARG 32 HG2 -0.01 0.04 -0.11 -0.04 1.67 1.55 2k11A17 ARG 32 HG3 -0.02 -0.06 0.05 -0.04 1.67 1.60 2k11A17 ARG 32 HD2 -0.02 0.04 -0.04 -0.04 3.22 3.16 2k11A17 ARG 32 HD3 -0.02 -0.03 -0.04 -0.04 3.22 3.10 2k11A17 ARG 33 H 0.02 0.36 -0.75 -0.55 8.46 7.53 2k11A17 ARG 33 HA -0.02 0.03 0.52 -0.75 4.34 4.12 2k11A17 ARG 33 HB2 -0.00 0.09 0.10 -0.04 1.90 2.05 2k11A17 ARG 33 HB3 -0.05 0.06 0.18 -0.04 1.80 1.96 2k11A17 ARG 33 HG2 0.06 0.14 0.03 -0.04 1.67 1.85 2k11A17 ARG 33 HG3 0.10 0.00 0.01 -0.04 1.67 1.75 2k11A17 ARG 33 HD2 -0.12 0.36 0.09 -0.04 3.22 3.50 2k11A17 ARG 33 HD3 -0.04 -0.11 -0.05 -0.04 3.22 2.98 2k11A17 ASN 34 H 0.00 0.41 -0.67 -0.55 8.53 7.73 2k11A17 ASN 34 HA 0.01 -0.06 0.36 -0.75 4.76 4.32 2k11A17 ASN 34 HB2 -0.00 0.16 -0.31 -0.04 2.88 2.68 2k11A17 ASN 34 HB3 0.01 -0.08 0.29 -0.04 2.79 2.96 2k11A17 ASN 34 HD21 -0.00 0.02 -0.03 -0.04 7.03 6.98 2k11A17 ASN 34 HD22 0.00 -0.05 0.01 -0.04 7.74 7.66 2k11A17 MET 35 H 0.02 0.26 0.08 -0.55 8.47 8.29 2k11A17 MET 35 HA 0.02 0.19 0.91 -0.75 4.52 4.89 2k11A17 MET 35 HB2 -0.02 0.15 -0.08 -0.04 2.15 2.16 2k11A17 MET 35 HB3 0.02 0.01 -0.12 -0.04 2.03 1.90 2k11A17 MET 35 HG2 -0.06 0.01 0.00 -0.04 2.63 2.55 2k11A17 MET 35 HG3 0.01 -0.10 0.04 -0.04 2.56 2.46 2k11A17 MET 35 HE3 0.01 -0.03 0.04 -0.04 2.10 2.08 2k11A17 THR 36 H 0.05 0.06 0.11 -0.55 8.28 7.95 2k11A17 THR 36 HA 0.14 0.58 0.94 -0.75 4.39 5.29 2k11A17 THR 36 HB -0.00 0.03 0.11 -0.04 4.32 4.42 2k11A17 THR 36 HG23 0.13 -0.01 -0.16 -0.04 1.22 1.13 2k11A17 GLN 37 H 0.08 0.09 -0.29 -0.55 8.47 7.81 2k11A17 GLN 37 HA 0.09 0.06 0.35 -0.75 4.36 4.11 2k11A17 GLN 37 HB2 0.05 0.02 0.05 -0.04 2.15 2.22 2k11A17 GLN 37 HB3 0.05 0.02 -0.04 -0.04 2.02 2.01 2k11A17 GLN 37 HG2 0.03 -0.05 0.03 -0.04 2.40 2.37 2k11A17 GLN 37 HG3 0.03 0.06 0.03 -0.04 2.39 2.46 2k11A17 GLN 37 HE21 0.03 -0.01 -0.01 -0.04 6.97 6.94 2k11A17 GLN 37 HE22 0.03 -0.02 0.01 -0.04 7.69 7.67 2k11A17 GLY 38 H 0.08 -0.02 -0.08 -0.55 8.43 7.86 2k11A17 GLY 38 HA2 -0.17 0.24 0.90 -0.51 4.01 4.47 2k11A17 GLY 38 HA3 -0.09 -0.03 0.23 -0.51 4.01 3.61 2k11A17 ARG 39 H 0.04 -0.06 -0.00 -0.55 8.46 7.89 2k11A17 ARG 39 HA -0.04 0.18 0.85 -0.75 4.34 4.57 2k11A17 ARG 39 HB2 0.04 0.11 -0.06 -0.04 1.90 1.95 2k11A17 ARG 39 HB3 -0.01 0.00 0.02 -0.04 1.80 1.76 2k11A17 ARG 39 HG2 0.00 -0.16 0.03 -0.04 1.67 1.51 2k11A17 ARG 39 HG3 0.04 0.12 -0.02 -0.04 1.67 1.76 2k11A17 ARG 39 HD2 0.01 0.04 -0.03 -0.04 3.22 3.20 2k11A17 ARG 39 HD3 -0.00 -0.03 -0.02 -0.04 3.22 3.13 2k11A17 CYS 40 H 0.11 0.12 0.13 -0.55 8.50 8.30 2k11A17 CYS 40 HA 0.17 0.16 0.79 -0.75 4.58 4.95 2k11A17 CYS 40 HB2 0.18 -0.19 0.08 -0.04 2.97 3.00 2k11A17 CYS 40 HB3 0.11 0.08 -0.00 -0.04 2.97 3.12 2k11A17 LYS 41 H 0.21 0.15 0.06 -0.55 8.42 8.28 2k11A17 LYS 41 HA 0.04 0.09 0.48 -0.75 4.32 4.18 2k11A17 LYS 41 HB2 0.06 0.03 0.02 -0.04 1.87 1.94 2k11A17 LYS 41 HB3 -0.19 -0.05 -0.13 -0.04 1.79 1.38 2k11A17 LYS 41 HG2 -0.03 0.01 0.04 -0.04 1.46 1.44 2k11A17 LYS 41 HG3 -0.10 0.01 -0.04 -0.04 1.46 1.29 2k11A17 LYS 41 HD2 -0.18 0.01 -0.20 -0.04 1.69 1.28 2k11A17 LYS 41 HD3 -0.08 -0.24 -0.04 -0.04 1.68 1.27 2k11A17 LYS 41 HE2 -0.04 -0.05 0.08 -0.04 2.99 2.95 2k11A17 LYS 41 HE3 -0.08 -0.04 0.12 -0.04 2.99 2.94 2k11A17 PRO 42 HA 0.06 0.09 0.46 -0.51 4.44 4.54 2k11A17 PRO 42 HB2 0.02 -0.01 0.03 -0.04 2.28 2.29 2k11A17 PRO 42 HB3 0.03 0.02 0.14 -0.04 2.02 2.18 2k11A17 PRO 42 HG2 0.01 0.01 0.20 -0.04 2.03 2.21 2k11A17 PRO 42 HG3 0.02 0.02 0.14 -0.04 2.03 2.17 2k11A17 PRO 42 HD2 -0.00 0.11 0.28 -0.04 3.68 4.03 2k11A17 PRO 42 HD3 0.03 0.23 0.30 -0.04 3.65 4.17 2k11A17 VAL 43 H -0.05 0.25 0.10 -0.55 8.24 7.99 2k11A17 VAL 43 HA -0.12 0.11 0.71 -0.75 4.13 4.07 2k11A17 VAL 43 HB -0.02 -0.02 -0.03 -0.04 2.12 2.01 2k11A17 VAL 43 HG13 -0.04 -0.00 0.05 -0.04 0.97 0.94 2k11A17 VAL 43 HG23 0.00 -0.03 -0.26 -0.04 0.95 0.62 2k11A17 ASN 44 H -0.15 0.67 0.40 -0.55 8.53 8.90 2k11A17 ASN 44 HA -0.08 0.08 0.59 -0.75 4.76 4.60 2k11A17 ASN 44 HB2 -0.21 0.11 -0.17 -0.04 2.88 2.56 2k11A17 ASN 44 HB3 -0.30 -0.04 -0.04 -0.04 2.79 2.36 2k11A17 ASN 44 HD21 0.53 0.19 -0.10 -0.04 7.03 7.61 2k11A17 ASN 44 HD22 -0.20 -0.12 -0.19 -0.04 7.74 7.19 2k11A17 THR 45 H -0.15 0.24 0.07 -0.55 8.28 7.89 2k11A17 THR 45 HA -0.10 0.12 0.91 -0.75 4.39 4.57 2k11A17 THR 45 HB -0.50 -0.02 0.06 -0.04 4.32 3.81 2k11A17 THR 45 HG23 -0.01 0.01 -0.10 -0.04 1.22 1.08 2k11A17 PHE 46 H 0.06 0.46 0.13 -0.55 8.34 8.44 2k11A17 PHE 46 HA -0.19 0.53 0.42 -0.75 4.62 4.62 2k11A17 PHE 46 HB2 -0.08 0.02 0.12 -0.04 3.15 3.17 2k11A17 PHE 46 HB3 -0.18 -0.04 0.07 -0.04 3.06 2.87 2k11A17 PHE 46 HD2 -0.02 -0.10 -0.14 -0.04 7.28 6.98 2k11A17 PHE 46 HE2 -0.13 0.02 -0.06 -0.04 7.38 7.17 2k11A17 PHE 46 HZ -0.11 0.04 -0.25 -0.04 7.32 6.95 2k11A17 VAL 47 H -0.13 0.28 0.16 -0.55 8.24 8.00 2k11A17 VAL 47 HA 0.04 0.17 0.81 -0.75 4.13 4.39 2k11A17 VAL 47 HB 0.04 -0.19 0.08 -0.04 2.12 2.02 2k11A17 VAL 47 HG13 0.11 0.10 -0.08 -0.04 0.97 1.05 2k11A17 VAL 47 HG23 0.22 0.07 -0.20 -0.04 0.95 1.00 2k11A17 HIS 48 H 0.12 0.67 0.10 -0.55 8.41 8.75 2k11A17 HIS 48 HA 0.05 0.28 0.60 -0.75 4.63 4.81 2k11A17 HIS 48 HB2 0.10 -0.08 -0.03 -0.04 3.26 3.22 2k11A17 HIS 48 HB3 0.01 0.02 0.14 -0.04 3.20 3.34 2k11A17 HIS 48 HD2 0.06 -0.01 -0.38 -0.04 6.97 6.60 2k11A17 HIS 48 HE1 0.05 0.09 -0.57 -0.04 7.75 7.27 2k11A17 GLU 49 H 0.10 0.04 -0.75 -0.55 8.60 7.44 2k11A17 GLU 49 HA 0.10 0.24 0.89 -0.75 4.29 4.77 2k11A17 GLU 49 HB2 0.11 -0.01 0.01 -0.04 2.09 2.15 2k11A17 GLU 49 HB3 0.10 -0.01 -0.04 -0.04 1.99 2.00 2k11A17 GLU 49 HG2 0.07 0.14 -0.18 -0.04 2.34 2.33 2k11A17 GLU 49 HG3 0.06 0.00 -0.08 -0.04 2.34 2.28 2k11A17 PRO 50 HA 0.04 0.06 0.43 -0.51 4.44 4.46 2k11A17 PRO 50 HB2 0.04 -0.08 -0.03 -0.04 2.28 2.17 2k11A17 PRO 50 HB3 0.04 0.11 0.08 -0.04 2.02 2.21 2k11A17 PRO 50 HG2 0.05 -0.06 0.10 -0.04 2.03 2.07 2k11A17 PRO 50 HG3 0.04 0.12 0.07 -0.04 2.03 2.22 2k11A17 PRO 50 HD2 0.07 0.09 0.21 -0.04 3.68 4.00 2k11A17 PRO 50 HD3 0.06 0.27 0.19 -0.04 3.65 4.13 2k11A17 LEU 51 H 0.05 0.21 0.16 -0.55 8.37 8.24 2k11A17 LEU 51 HA 0.09 0.08 0.34 -0.75 4.35 4.10 2k11A17 LEU 51 HB2 0.07 0.07 0.15 -0.04 1.64 1.89 2k11A17 LEU 51 HB3 0.06 -0.06 0.12 -0.04 1.64 1.72 2k11A17 LEU 51 HG 0.08 -0.03 -0.13 -0.04 1.64 1.51 2k11A17 LEU 51 HD13 0.19 0.02 0.03 -0.04 0.93 1.12 2k11A17 LEU 51 HD23 0.08 0.03 -0.03 -0.04 0.89 0.93 2k11A17 VAL 52 H 0.05 0.12 -0.16 -0.55 8.24 7.69 2k11A17 VAL 52 HA 0.05 0.05 0.28 -0.75 4.13 3.76 2k11A17 VAL 52 HB 0.03 -0.02 0.05 -0.04 2.12 2.14 2k11A17 VAL 52 HG13 0.03 0.01 -0.22 -0.04 0.97 0.75 2k11A17 VAL 52 HG23 0.03 0.02 0.01 -0.04 0.95 0.96 2k11A17 ASP 53 H 0.05 0.44 -0.71 -0.55 8.40 7.63 2k11A17 ASP 53 HA 0.04 0.04 0.47 -0.75 4.63 4.43 2k11A17 ASP 53 HB2 0.05 -0.01 0.10 -0.04 2.71 2.81 2k11A17 ASP 53 HB3 0.05 -0.04 0.03 -0.04 2.70 2.70 2k11A17 VAL 54 H 0.06 0.28 0.07 -0.55 8.24 8.10 2k11A17 VAL 54 HA 0.02 0.02 0.37 -0.75 4.13 3.79 2k11A17 VAL 54 HB 0.08 0.03 0.12 -0.04 2.12 2.31 2k11A17 VAL 54 HG13 0.00 -0.00 -0.24 -0.04 0.97 0.68 2k11A17 VAL 54 HG23 0.06 0.00 -0.06 -0.04 0.95 0.92 2k11A17 GLN 55 H 0.05 0.62 -0.23 -0.55 8.47 8.36 2k11A17 GLN 55 HA -0.05 0.00 0.34 -0.75 4.36 3.90 2k11A17 GLN 55 HB2 0.11 0.12 -0.03 -0.04 2.15 2.31 2k11A17 GLN 55 HB3 0.14 0.12 0.03 -0.04 2.02 2.27 2k11A17 GLN 55 HG2 0.03 -0.04 -0.02 -0.04 2.40 2.33 2k11A17 GLN 55 HG3 0.06 0.07 -0.50 -0.04 2.39 1.97 2k11A17 GLN 55 HE21 0.07 -0.02 -0.11 -0.04 6.97 6.87 2k11A17 GLN 55 HE22 0.09 0.15 -0.09 -0.04 7.69 7.80 2k11A17 ASN 56 H 0.09 0.41 -0.43 -0.55 8.53 8.05 2k11A17 ASN 56 HA 0.35 0.02 0.38 -0.75 4.76 4.76 2k11A17 ASN 56 HB2 0.07 0.32 0.21 -0.04 2.88 3.44 2k11A17 ASN 56 HB3 0.09 -0.08 0.03 -0.04 2.79 2.79 2k11A17 ASN 56 HD21 0.05 0.21 0.26 -0.04 7.03 7.51 2k11A17 ASN 56 HD22 0.03 -0.16 0.01 -0.04 7.74 7.59 2k11A17 VAL 57 H 0.01 0.49 -0.46 -0.55 8.24 7.74 2k11A17 VAL 57 HA 0.02 -0.05 0.48 -0.75 4.13 3.82 2k11A17 VAL 57 HB -0.06 0.24 0.07 -0.04 2.12 2.33 2k11A17 VAL 57 HG13 0.02 -0.01 -0.44 -0.04 0.97 0.49 2k11A17 VAL 57 HG23 0.02 -0.03 0.10 -0.04 0.95 1.01 2k11A17 CYS 58 H -0.25 0.44 -0.29 -0.55 8.50 7.85 2k11A17 CYS 58 HA -1.00 0.07 0.37 -0.75 4.58 3.27 2k11A17 CYS 58 HB2 -0.61 -0.03 0.03 -0.04 2.97 2.33 2k11A17 CYS 58 HB3 -1.20 0.07 -0.08 -0.04 2.97 1.72 2k11A17 PHE 59 H -0.10 0.26 -0.56 -0.55 8.34 7.39 2k11A17 PHE 59 HA -0.03 0.17 0.80 -0.75 4.62 4.80 2k11A17 PHE 59 HB2 -0.02 0.06 0.04 -0.04 3.15 3.19 2k11A17 PHE 59 HB3 -0.03 -0.06 0.13 -0.04 3.06 3.06 2k11A17 PHE 59 HD2 -0.04 0.01 0.01 -0.04 7.28 7.21 2k11A17 PHE 59 HE2 -0.02 -0.06 -0.06 -0.04 7.38 7.20 2k11A17 PHE 59 HZ 0.07 -0.13 0.07 -0.04 7.32 7.29 2k11A17 GLN 60 H 0.02 0.17 -0.26 -0.55 8.47 7.85 2k11A17 GLN 60 HA 0.07 0.08 0.74 -0.75 4.36 4.50 2k11A17 GLN 60 HB2 0.04 0.02 0.34 -0.04 2.15 2.51 2k11A17 GLN 60 HB3 0.05 -0.07 0.09 -0.04 2.02 2.05 2k11A17 GLN 60 HG2 0.08 0.08 -0.04 -0.04 2.40 2.47 2k11A17 GLN 60 HG3 0.06 -0.10 -0.07 -0.04 2.39 2.23 2k11A17 GLN 60 HE21 0.03 -0.04 0.01 -0.04 6.97 6.93 2k11A17 GLN 60 HE22 0.05 0.04 -0.00 -0.04 7.69 7.73 2k11A17 GLU 61 H 0.05 0.33 0.24 -0.55 8.60 8.67 2k11A17 GLU 61 HA 0.06 0.20 0.88 -0.75 4.29 4.68 2k11A17 GLU 61 HB2 0.04 -0.06 -0.04 -0.04 2.09 1.99 2k11A17 GLU 61 HB3 0.05 0.01 0.06 -0.04 1.99 2.06 2k11A17 GLU 61 HG2 0.03 0.06 0.17 -0.04 2.34 2.56 2k11A17 GLU 61 HG3 0.03 0.06 0.18 -0.04 2.34 2.57 2k11A17 LYS 62 H 0.06 0.18 0.23 -0.55 8.42 8.33 2k11A17 LYS 62 HA 0.18 0.24 1.00 -0.75 4.32 4.99 2k11A17 LYS 62 HB2 0.05 -0.09 0.05 -0.04 1.87 1.83 2k11A17 LYS 62 HB3 -0.04 0.08 0.11 -0.04 1.79 1.90 2k11A17 LYS 62 HG2 0.45 0.13 0.07 -0.04 1.46 2.07 2k11A17 LYS 62 HG3 0.23 0.01 -0.51 -0.04 1.46 1.15 2k11A17 LYS 62 HD2 0.07 -0.03 0.01 -0.04 1.69 1.70 2k11A17 LYS 62 HD3 0.18 0.02 -0.02 -0.04 1.68 1.81 2k11A17 LYS 62 HE2 0.08 0.05 -0.12 -0.04 2.99 2.96 2k11A17 LYS 62 HE3 0.05 -0.06 -0.04 -0.04 2.99 2.90 2k11A17 VAL 63 H -0.27 0.81 0.29 -0.55 8.24 8.52 2k11A17 VAL 63 HA -0.07 0.13 0.73 -0.75 4.13 4.17 2k11A17 VAL 63 HB -0.06 -0.06 0.06 -0.04 2.12 2.02 2k11A17 VAL 63 HG13 -0.02 0.01 -0.49 -0.04 0.97 0.42 2k11A17 VAL 63 HG23 -0.13 0.07 -0.47 -0.04 0.95 0.38 2k11A17 THR 64 H -0.07 0.08 0.09 -0.55 8.28 7.82 2k11A17 THR 64 HA -0.11 0.39 0.87 -0.75 4.39 4.79 2k11A17 THR 64 HB -0.05 -0.01 -0.05 -0.04 4.32 4.17 2k11A17 THR 64 HG23 -0.05 0.07 0.02 -0.04 1.22 1.22 2k11A17 CYS 65 H -0.07 0.23 0.18 -0.55 8.50 8.29 2k11A17 CYS 65 HA -0.05 0.22 0.70 -0.75 4.58 4.70 2k11A17 CYS 65 HB2 -0.10 -0.04 -0.02 -0.04 2.97 2.76 2k11A17 CYS 65 HB3 -0.07 -0.10 0.02 -0.04 2.97 2.78 2k11A17 LYS 66 H -0.02 0.21 0.11 -0.55 8.42 8.16 2k11A17 LYS 66 HA -0.02 0.10 0.33 -0.75 4.32 3.99 2k11A17 LYS 66 HB2 -0.00 0.01 0.15 -0.04 1.87 1.99 2k11A17 LYS 66 HB3 -0.01 -0.00 0.04 -0.04 1.79 1.78 2k11A17 LYS 66 HG2 -0.00 0.01 0.06 -0.04 1.46 1.49 2k11A17 LYS 66 HG3 0.00 0.03 0.02 -0.04 1.46 1.47 2k11A17 LYS 66 HD2 0.00 0.00 -0.07 -0.04 1.69 1.58 2k11A17 LYS 66 HD3 -0.01 0.03 -0.25 -0.04 1.68 1.41 2k11A17 LYS 66 HE2 -0.00 0.01 -0.03 -0.04 2.99 2.93 2k11A17 LYS 66 HE3 -0.00 -0.00 -0.00 -0.04 2.99 2.94 2k11A17 ASN 67 H -0.04 0.00 -0.26 -0.55 8.53 7.69 2k11A17 ASN 67 HA -0.02 0.13 0.42 -0.75 4.76 4.53 2k11A17 ASN 67 HB2 -0.04 0.05 -0.04 -0.04 2.88 2.82 2k11A17 ASN 67 HB3 -0.03 0.04 0.05 -0.04 2.79 2.81 2k11A17 ASN 67 HD21 -0.05 0.07 -0.01 -0.04 7.03 7.00 2k11A17 ASN 67 HD22 -0.10 0.02 -0.04 -0.04 7.74 7.58 2k11A17 GLY 68 H -0.05 0.02 -0.31 -0.55 8.43 7.55 2k11A17 GLY 68 HA2 -0.04 0.01 0.34 -0.51 4.01 3.80 2k11A17 GLY 68 HA3 -0.03 0.19 0.79 -0.51 4.01 4.45 2k11A17 GLN 69 H -0.07 -0.12 0.04 -0.55 8.47 7.77 2k11A17 GLN 69 HA -0.06 0.23 0.66 -0.75 4.36 4.44 2k11A17 GLN 69 HB2 -0.10 -0.04 0.02 -0.04 2.15 1.99 2k11A17 GLN 69 HB3 -0.09 -0.07 0.08 -0.04 2.02 1.90 2k11A17 GLN 69 HG2 -0.05 -0.01 -0.21 -0.04 2.40 2.09 2k11A17 GLN 69 HG3 -0.07 0.03 -0.05 -0.04 2.39 2.26 2k11A17 GLN 69 HE21 -0.04 0.08 -0.23 -0.04 6.97 6.74 2k11A17 GLN 69 HE22 -0.03 0.02 -0.03 -0.04 7.69 7.61 2k11A17 GLY 70 H -0.07 0.17 0.15 -0.55 8.43 8.13 2k11A17 GLY 70 HA2 -0.16 0.35 0.89 -0.51 4.01 4.57 2k11A17 GLY 70 HA3 -0.08 0.05 0.39 -0.51 4.01 3.86 2k11A17 ASN 71 H -0.16 -0.03 -0.25 -0.55 8.53 7.54 2k11A17 ASN 71 HA -0.06 0.23 0.65 -0.75 4.76 4.82 2k11A17 ASN 71 HB2 -0.07 0.22 0.15 -0.04 2.88 3.14 2k11A17 ASN 71 HB3 -0.07 -0.12 0.07 -0.04 2.79 2.63 2k11A17 ASN 71 HD21 -0.20 -0.03 -0.13 -0.04 7.03 6.63 2k11A17 ASN 71 HD22 -0.12 0.05 -0.14 -0.04 7.74 7.49 2k11A17 CYS 72 H -0.51 0.12 -0.66 -0.55 8.50 6.91 2k11A17 CYS 72 HA -0.28 0.21 0.90 -0.75 4.58 4.66 2k11A17 CYS 72 HB2 -0.25 0.12 -0.42 -0.04 2.97 2.39 2k11A17 CYS 72 HB3 -0.16 -0.01 -0.17 -0.04 2.97 2.58 2k11A17 TYR 73 H -0.04 0.44 0.25 -0.55 8.29 8.39 2k11A17 TYR 73 HA -0.06 -0.04 0.52 -0.75 4.56 4.23 2k11A17 TYR 73 HB2 -0.11 -0.11 -0.19 -0.04 3.06 2.61 2k11A17 TYR 73 HB3 -0.06 0.35 0.07 -0.04 2.98 3.29 2k11A17 TYR 73 HD2 -0.12 0.14 0.11 -0.04 7.15 7.24 2k11A17 TYR 73 HE2 -0.13 0.05 0.01 -0.04 6.85 6.73 2k11A17 LYS 74 H 0.07 0.21 -0.04 -0.55 8.42 8.10 2k11A17 LYS 74 HA 0.02 0.27 1.06 -0.75 4.32 4.91 2k11A17 LYS 74 HB2 -0.00 -0.00 -0.06 -0.04 1.87 1.77 2k11A17 LYS 74 HB3 -0.00 0.04 -0.11 -0.04 1.79 1.68 2k11A17 LYS 74 HG2 -0.01 0.02 -0.17 -0.04 1.46 1.25 2k11A17 LYS 74 HG3 -0.02 -0.08 -0.40 -0.04 1.46 0.92 2k11A17 LYS 74 HD2 -0.03 0.02 -0.10 -0.04 1.69 1.54 2k11A17 LYS 74 HD3 -0.03 -0.00 -0.11 -0.04 1.68 1.50 2k11A17 LYS 74 HE2 -0.02 0.01 -0.10 -0.04 2.99 2.84 2k11A17 LYS 74 HE3 -0.03 -0.02 -0.13 -0.04 2.99 2.77 2k11A17 SER 75 H 0.05 0.45 0.27 -0.55 8.46 8.68 2k11A17 SER 75 HA 0.06 0.06 0.58 -0.75 4.49 4.43 2k11A17 SER 75 HB2 0.06 0.07 0.10 -0.04 3.95 4.14 2k11A17 SER 75 HB3 0.05 0.07 0.20 -0.04 3.93 4.21 2k11A17 ASN 76 H 0.08 0.18 0.22 -0.55 8.53 8.47 2k11A17 ASN 76 HA 0.08 0.10 0.44 -0.75 4.76 4.62 2k11A17 ASN 76 HB2 0.06 -0.00 0.09 -0.04 2.88 3.00 2k11A17 ASN 76 HB3 0.06 0.00 0.09 -0.04 2.79 2.90 2k11A17 ASN 76 HD21 0.02 -0.04 0.03 -0.04 7.03 7.00 2k11A17 ASN 76 HD22 0.02 0.02 -0.02 -0.04 7.74 7.72 2k11A17 SER 77 H 0.12 0.03 -0.34 -0.55 8.46 7.73 2k11A17 SER 77 HA 0.03 0.15 0.89 -0.75 4.49 4.81 2k11A17 SER 77 HB2 -0.01 0.05 -0.03 -0.04 3.95 3.92 2k11A17 SER 77 HB3 -0.01 0.02 0.02 -0.04 3.93 3.92 2k11A17 SER 78 H -0.41 0.12 0.03 -0.55 8.46 7.66 2k11A17 SER 78 HA -0.69 -0.04 0.05 -0.75 4.49 3.06 2k11A17 SER 78 HB2 -0.26 0.05 -0.18 -0.04 3.95 3.52 2k11A17 SER 78 HB3 -0.40 0.02 0.06 -0.04 3.93 3.57 2k11A17 MET 79 H -0.15 0.23 -0.34 -0.55 8.47 7.67 2k11A17 MET 79 HA -0.09 0.10 0.64 -0.75 4.52 4.42 2k11A17 MET 79 HB2 0.01 -0.01 -0.13 -0.04 2.15 1.97 2k11A17 MET 79 HB3 0.06 0.02 -0.16 -0.04 2.03 1.91 2k11A17 MET 79 HG2 0.05 -0.09 -0.10 -0.04 2.63 2.45 2k11A17 MET 79 HG3 0.02 0.02 0.04 -0.04 2.56 2.60 2k11A17 MET 79 HE3 0.04 -0.04 -0.18 -0.04 2.10 1.87 2k11A17 HIS 80 H 0.02 0.15 0.04 -0.55 8.41 8.07 2k11A17 HIS 80 HA 0.06 0.05 0.61 -0.75 4.63 4.60 2k11A17 HIS 80 HB2 0.11 -0.00 0.06 -0.04 3.26 3.39 2k11A17 HIS 80 HB3 0.12 0.06 0.01 -0.04 3.20 3.34 2k11A17 HIS 80 HD2 0.03 0.02 0.01 -0.04 6.97 6.97 2k11A17 HIS 80 HE1 -0.01 0.01 -0.03 -0.04 7.75 7.67 2k11A17 ILE 81 H 0.15 0.79 0.64 -0.55 8.25 9.28 2k11A17 ILE 81 HA 0.10 -0.05 0.73 -0.75 4.18 4.20 2k11A17 ILE 81 HB 0.07 0.28 0.11 -0.04 1.89 2.32 2k11A17 ILE 81 HG12 0.06 -0.05 -0.35 -0.04 1.49 1.11 2k11A17 ILE 81 HG13 0.08 -0.03 -0.08 -0.04 1.21 1.14 2k11A17 ILE 81 HG23 0.13 0.05 -0.32 -0.04 0.93 0.75 2k11A17 ILE 81 HD13 0.06 -0.01 -0.09 -0.04 0.88 0.80 2k11A17 THR 82 H 0.04 0.34 -0.13 -0.55 8.28 7.98 2k11A17 THR 82 HA 0.02 0.23 0.93 -0.75 4.39 4.82 2k11A17 THR 82 HB -0.00 -0.06 -0.00 -0.04 4.32 4.22 2k11A17 THR 82 HG23 -0.17 0.03 -0.24 -0.04 1.22 0.79 2k11A17 ASP 83 H -0.01 0.54 0.22 -0.55 8.40 8.60 2k11A17 ASP 83 HA -0.04 0.02 0.59 -0.75 4.63 4.45 2k11A17 ASP 83 HB2 -0.01 0.11 0.29 -0.04 2.71 3.05 2k11A17 ASP 83 HB3 -0.02 0.02 0.06 -0.04 2.70 2.72 2k11A17 CYS 84 H -0.10 0.68 0.47 -0.55 8.50 8.99 2k11A17 CYS 84 HA -0.07 0.20 0.87 -0.75 4.58 4.82 2k11A17 CYS 84 HB2 -0.30 0.02 0.03 -0.04 2.97 2.68 2k11A17 CYS 84 HB3 -0.32 -0.07 -0.10 -0.04 2.97 2.44 2k11A17 ARG 85 H -0.00 0.30 0.20 -0.55 8.46 8.41 2k11A17 ARG 85 HA -0.06 0.19 1.03 -0.75 4.34 4.75 2k11A17 ARG 85 HB2 -0.02 -0.03 0.03 -0.04 1.90 1.84 2k11A17 ARG 85 HB3 0.01 -0.02 0.10 -0.04 1.80 1.84 2k11A17 ARG 85 HG2 0.04 0.31 -0.11 -0.04 1.67 1.87 2k11A17 ARG 85 HG3 0.01 0.08 0.19 -0.04 1.67 1.91 2k11A17 ARG 85 HD2 0.01 -0.05 0.03 -0.04 3.22 3.16 2k11A17 ARG 85 HD3 0.02 -0.04 0.01 -0.04 3.22 3.16 2k11A17 LEU 86 H 0.11 0.41 0.19 -0.55 8.37 8.54 2k11A17 LEU 86 HA 0.27 0.14 0.35 -0.75 4.35 4.36 2k11A17 LEU 86 HB2 0.11 0.02 0.16 -0.04 1.64 1.88 2k11A17 LEU 86 HB3 0.07 -0.12 -0.10 -0.04 1.64 1.45 2k11A17 LEU 86 HG 0.40 0.13 0.01 -0.04 1.64 2.14 2k11A17 LEU 86 HD13 0.10 -0.06 -0.05 -0.04 0.93 0.88 2k11A17 LEU 86 HD23 -0.09 0.05 -0.28 -0.04 0.89 0.53 2k11A17 THR 87 H 0.01 0.62 0.24 -0.55 8.28 8.61 2k11A17 THR 87 HA 0.02 0.12 0.96 -0.75 4.39 4.74 2k11A17 THR 87 HB 0.02 0.04 -0.18 -0.04 4.32 4.16 2k11A17 THR 87 HG23 -0.02 0.04 -0.10 -0.04 1.22 1.10 2k11A17 ASN 88 H 0.01 0.18 0.12 -0.55 8.53 8.29 2k11A17 ASN 88 HA 0.00 0.03 0.32 -0.75 4.76 4.36 2k11A17 ASN 88 HB2 -0.01 -0.05 -0.19 -0.04 2.88 2.59 2k11A17 ASN 88 HB3 -0.01 0.20 0.28 -0.04 2.79 3.22 2k11A17 ASN 88 HD21 -0.00 -0.03 0.03 -0.04 7.03 6.99 2k11A17 ASN 88 HD22 -0.00 -0.00 0.01 -0.04 7.74 7.71 2k11A17 GLY 89 H 0.01 0.07 -0.14 -0.55 8.43 7.83 2k11A17 GLY 89 HA2 0.02 0.04 0.18 -0.51 4.01 3.75 2k11A17 GLY 89 HA3 0.01 0.01 0.27 -0.51 4.01 3.79 2k11A17 SER 90 H 0.00 -0.03 -0.96 -0.55 8.46 6.92 2k11A17 SER 90 HA -0.02 -0.03 0.33 -0.75 4.49 4.02 2k11A17 SER 90 HB2 -0.04 -0.10 0.01 -0.04 3.95 3.77 2k11A17 SER 90 HB3 -0.09 -0.01 -0.33 -0.04 3.93 3.46 2k11A17 ARG 91 H -0.01 0.02 0.27 -0.55 8.46 8.18 2k11A17 ARG 91 HA 0.04 0.12 0.83 -0.75 4.34 4.58 2k11A17 ARG 91 HB2 0.03 -0.03 0.07 -0.04 1.90 1.92 2k11A17 ARG 91 HB3 0.06 0.01 0.04 -0.04 1.80 1.87 2k11A17 ARG 91 HG2 0.03 0.18 -0.28 -0.04 1.67 1.56 2k11A17 ARG 91 HG3 0.03 -0.07 -0.02 -0.04 1.67 1.57 2k11A17 ARG 91 HD2 0.07 -0.05 0.13 -0.04 3.22 3.33 2k11A17 ARG 91 HD3 0.05 -0.00 0.00 -0.04 3.22 3.22 2k11A17 TYR 92 H 0.15 0.06 0.03 -0.55 8.29 7.98 2k11A17 TYR 92 HA -0.03 -0.00 -0.12 -0.75 4.56 3.66 2k11A17 TYR 92 HB2 0.00 -0.06 -0.10 -0.04 3.06 2.86 2k11A17 TYR 92 HB3 -0.00 -0.02 0.03 -0.04 2.98 2.94 2k11A17 TYR 92 HD2 -0.00 -0.04 -0.66 -0.04 7.15 6.40 2k11A17 TYR 92 HE2 -0.01 0.06 -0.37 -0.04 6.85 6.50 2k11A17 PRO 93 HA -1.51 0.13 0.27 -0.51 4.44 2.82 2k11A17 PRO 93 HB2 -0.29 -0.01 -0.02 -0.04 2.28 1.91 2k11A17 PRO 93 HB3 -0.39 0.06 0.10 -0.04 2.02 1.76 2k11A17 PRO 93 HG2 -0.08 -0.01 0.09 -0.04 2.03 1.98 2k11A17 PRO 93 HG3 -0.03 0.02 0.10 -0.04 2.03 2.08 2k11A17 PRO 93 HD2 0.04 0.11 0.34 -0.04 3.68 4.13 2k11A17 PRO 93 HD3 0.17 0.08 0.21 -0.04 3.65 4.08 2k11A17 ASN 94 H -0.08 0.23 0.02 -0.55 8.53 8.15 2k11A17 ASN 94 HA -0.15 -0.11 0.40 -0.75 4.76 4.15 2k11A17 ASN 94 HB2 -0.06 -0.15 0.27 -0.04 2.88 2.91 2k11A17 ASN 94 HB3 -0.08 -0.08 0.12 -0.04 2.79 2.71 2k11A17 ASN 94 HD21 -0.01 -0.06 0.01 -0.04 7.03 6.93 2k11A17 ASN 94 HD22 -0.01 0.27 0.07 -0.04 7.74 8.03 2k11A17 CYS 95 H -0.23 0.14 0.22 -0.55 8.50 8.07 2k11A17 CYS 95 HA -0.25 0.26 0.60 -0.75 4.58 4.44 2k11A17 CYS 95 HB2 -0.26 0.07 0.05 -0.04 2.97 2.80 2k11A17 CYS 95 HB3 -0.47 -0.02 0.11 -0.04 2.97 2.55 2k11A17 ALA 96 H -0.25 0.03 -0.14 -0.55 8.40 7.49 2k11A17 ALA 96 HA -0.30 -0.09 0.43 -0.75 4.34 3.63 2k11A17 ALA 96 HB3 -0.12 0.01 0.10 -0.04 1.41 1.36 2k11A17 TYR 97 H -0.22 -0.08 0.25 -0.55 8.29 7.69 2k11A17 TYR 97 HA -0.03 0.20 0.63 -0.75 4.56 4.60 2k11A17 TYR 97 HB2 -0.06 -0.23 -0.20 -0.04 3.06 2.52 2k11A17 TYR 97 HB3 -0.05 -0.09 -0.31 -0.04 2.98 2.49 2k11A17 TYR 97 HD2 -0.06 -0.15 -0.66 -0.04 7.15 6.24 2k11A17 TYR 97 HE2 -0.04 0.14 -0.10 -0.04 6.85 6.80 2k11A17 ARG 98 H 0.12 0.39 0.17 -0.55 8.46 8.59 2k11A17 ARG 98 HA 0.03 0.15 0.96 -0.75 4.34 4.73 2k11A17 ARG 98 HB2 0.04 0.17 0.13 -0.04 1.90 2.19 2k11A17 ARG 98 HB3 0.02 -0.01 -0.01 -0.04 1.80 1.76 2k11A17 ARG 98 HG2 0.02 0.03 -0.16 -0.04 1.67 1.52 2k11A17 ARG 98 HG3 0.02 -0.02 -0.06 -0.04 1.67 1.57 2k11A17 ARG 98 HD2 0.01 -0.01 -0.04 -0.04 3.22 3.14 2k11A17 ARG 98 HD3 0.01 0.06 0.01 -0.04 3.22 3.26 2k11A17 THR 99 H 0.03 0.23 0.08 -0.55 8.28 8.07 2k11A17 THR 99 HA -0.02 0.17 0.56 -0.75 4.39 4.35 2k11A17 THR 99 HB -0.01 0.06 0.05 -0.04 4.32 4.38 2k11A17 THR 99 HG23 -0.16 -0.08 -0.19 -0.04 1.22 0.75 2k11A17 SER 100 H -0.03 0.74 0.35 -0.55 8.46 8.97 2k11A17 SER 100 HA -0.01 0.21 1.01 -0.75 4.49 4.94 2k11A17 SER 100 HB2 -0.01 0.03 0.20 -0.04 3.95 4.13 2k11A17 SER 100 HB3 -0.00 -0.05 0.06 -0.04 3.93 3.90 2k11A17 PRO 101 HA 0.01 0.07 0.62 -0.51 4.44 4.63 2k11A17 PRO 101 HB2 -0.01 -0.00 0.06 -0.04 2.28 2.28 2k11A17 PRO 101 HB3 -0.05 -0.15 0.15 -0.04 2.02 1.93 2k11A17 PRO 101 HG2 -0.01 0.02 0.16 -0.04 2.03 2.15 2k11A17 PRO 101 HG3 -0.03 -0.03 0.02 -0.04 2.03 1.94 2k11A17 PRO 101 HD2 -0.02 0.08 0.30 -0.04 3.68 4.01 2k11A17 PRO 101 HD3 -0.04 0.46 0.06 -0.04 3.65 4.08 2k11A17 LYS 102 H 0.06 0.61 0.50 -0.55 8.42 9.04 2k11A17 LYS 102 HA 0.04 0.07 0.56 -0.75 4.32 4.24 2k11A17 LYS 102 HB2 0.03 -0.01 -0.08 -0.04 1.87 1.77 2k11A17 LYS 102 HB3 0.03 -0.05 0.07 -0.04 1.79 1.79 2k11A17 LYS 102 HG2 0.02 0.12 0.12 -0.04 1.46 1.68 2k11A17 LYS 102 HG3 0.02 -0.04 -0.83 -0.04 1.46 0.57 2k11A17 LYS 102 HD2 0.02 -0.03 -0.08 -0.04 1.69 1.56 2k11A17 LYS 102 HD3 0.02 -0.02 -0.02 -0.04 1.68 1.61 2k11A17 LYS 102 HE2 0.01 0.03 -0.05 -0.04 2.99 2.94 2k11A17 LYS 102 HE3 0.01 -0.02 -0.08 -0.04 2.99 2.86 2k11A17 GLU 103 H 0.01 0.23 0.11 -0.55 8.60 8.40 2k11A17 GLU 103 HA -0.02 0.16 0.94 -0.75 4.29 4.62 2k11A17 GLU 103 HB2 -0.40 -0.02 -0.19 -0.04 2.09 1.45 2k11A17 GLU 103 HB3 -0.14 -0.01 -0.08 -0.04 1.99 1.72 2k11A17 GLU 103 HG2 0.02 -0.03 -0.01 -0.04 2.34 2.28 2k11A17 GLU 103 HG3 -0.06 0.04 0.18 -0.04 2.34 2.45 2k11A17 ARG 104 H -0.01 0.56 0.24 -0.55 8.46 8.69 2k11A17 ARG 104 HA -0.09 0.04 0.64 -0.75 4.34 4.17 2k11A17 ARG 104 HB2 0.03 -0.12 -0.25 -0.04 1.90 1.52 2k11A17 ARG 104 HB3 0.07 0.22 0.05 -0.04 1.80 2.10 2k11A17 ARG 104 HG2 0.10 0.11 0.22 -0.04 1.67 2.06 2k11A17 ARG 104 HG3 0.22 -0.35 0.06 -0.04 1.67 1.56 2k11A17 ARG 104 HD2 0.08 0.10 0.21 -0.04 3.22 3.57 2k11A17 ARG 104 HD3 0.01 0.04 0.30 -0.04 3.22 3.52 2k11A17 HIS 105 H 0.07 0.15 0.02 -0.55 8.41 8.11 2k11A17 HIS 105 HA 0.02 0.12 0.26 -0.75 4.63 4.28 2k11A17 HIS 105 HB2 0.01 -0.08 -0.15 -0.04 3.26 3.01 2k11A17 HIS 105 HB3 0.01 0.14 0.06 -0.04 3.20 3.37 2k11A17 HIS 105 HD2 0.00 0.08 -0.19 -0.04 6.97 6.82 2k11A17 HIS 105 HE1 0.00 0.27 -0.26 -0.04 7.75 7.72 2k11A17 ILE 106 H 0.11 0.16 0.25 -0.55 8.25 8.23 2k11A17 ILE 106 HA 0.10 0.10 0.86 -0.75 4.18 4.48 2k11A17 ILE 106 HB -0.10 -0.01 -0.13 -0.04 1.89 1.61 2k11A17 ILE 106 HG12 0.09 0.13 -0.23 -0.04 1.49 1.44 2k11A17 ILE 106 HG13 0.04 -0.08 0.05 -0.04 1.21 1.17 2k11A17 ILE 106 HG23 0.34 0.06 -0.06 -0.04 0.93 1.23 2k11A17 ILE 106 HD13 0.14 0.00 -0.11 -0.04 0.88 0.86 2k11A17 ILE 107 H -0.03 0.65 0.29 -0.55 8.25 8.61 2k11A17 ILE 107 HA -0.06 0.34 1.21 -0.75 4.18 4.93 2k11A17 ILE 107 HB -0.02 -0.11 0.14 -0.04 1.89 1.86 2k11A17 ILE 107 HG12 0.01 -0.06 -0.30 -0.04 1.49 1.09 2k11A17 ILE 107 HG13 0.03 0.29 -0.00 -0.04 1.21 1.49 2k11A17 ILE 107 HG23 -0.03 0.02 -0.18 -0.04 0.93 0.71 2k11A17 ILE 107 HD13 0.01 0.00 -0.14 -0.04 0.88 0.71 2k11A17 VAL 108 H -0.11 0.45 0.29 -0.55 8.24 8.32 2k11A17 VAL 108 HA -0.17 0.05 1.08 -0.75 4.13 4.33 2k11A17 VAL 108 HB -0.32 0.01 0.00 -0.04 2.12 1.77 2k11A17 VAL 108 HG13 -0.65 -0.01 -0.08 -0.04 0.97 0.19 2k11A17 VAL 108 HG23 -0.19 -0.00 -0.10 -0.04 0.95 0.61 2k11A17 ALA 109 H 0.06 0.73 0.28 -0.55 8.40 8.92 2k11A17 ALA 109 HA -0.06 0.38 1.16 -0.75 4.34 5.06 2k11A17 ALA 109 HB3 -0.22 -0.04 -0.01 -0.04 1.41 1.10 2k11A17 CYS 110 H 0.03 0.32 0.15 -0.55 8.50 8.45 2k11A17 CYS 110 HA -0.33 -0.07 0.98 -0.75 4.58 4.41 2k11A17 CYS 110 HB2 -0.67 0.03 -0.36 -0.04 2.97 1.93 2k11A17 CYS 110 HB3 -0.39 -0.20 -0.92 -0.04 2.97 1.42 2k11A17 GLU 111 H -0.31 0.63 0.40 -0.55 8.60 8.78 2k11A17 GLU 111 HA -0.39 0.09 0.50 -0.75 4.29 3.73 2k11A17 GLU 111 HB2 -0.13 0.09 -0.41 -0.04 2.09 1.60 2k11A17 GLU 111 HB3 -0.07 -0.03 -0.07 -0.04 1.99 1.78 2k11A17 GLU 111 HG2 0.06 0.05 0.19 -0.04 2.34 2.59 2k11A17 GLU 111 HG3 -0.01 -0.01 0.03 -0.04 2.34 2.31 2k11A17 GLY 112 H 0.12 0.07 0.12 -0.55 8.43 8.18 2k11A17 GLY 112 HA2 0.08 -0.02 0.37 -0.51 4.01 3.92 2k11A17 GLY 112 HA3 0.04 0.10 0.49 -0.51 4.01 4.13 2k11A17 SER 113 H 0.07 0.10 0.14 -0.55 8.46 8.22 2k11A17 SER 113 HA 0.13 0.00 0.72 -0.75 4.49 4.59 2k11A17 SER 113 HB2 0.05 -0.01 -0.05 -0.04 3.95 3.91 2k11A17 SER 113 HB3 0.04 -0.01 0.12 -0.04 3.93 4.05 2k11A17 PRO 114 HA 0.12 0.05 0.33 -0.51 4.44 4.43 2k11A17 PRO 114 HB2 0.16 0.09 -0.07 -0.04 2.28 2.42 2k11A17 PRO 114 HB3 0.07 0.02 0.07 -0.04 2.02 2.15 2k11A17 PRO 114 HG2 0.07 0.01 -0.11 -0.04 2.03 1.96 2k11A17 PRO 114 HG3 0.05 0.02 0.02 -0.04 2.03 2.08 2k11A17 PRO 114 HD2 0.05 0.07 0.26 -0.04 3.68 4.02 2k11A17 PRO 114 HD3 0.04 0.08 0.18 -0.04 3.65 3.91 2k11A17 TYR 115 H 0.39 0.06 0.07 -0.55 8.29 8.27 2k11A17 TYR 115 HA -0.05 0.32 0.49 -0.75 4.56 4.56 2k11A17 TYR 115 HB2 0.15 -0.07 0.11 -0.04 3.06 3.21 2k11A17 TYR 115 HB3 -0.72 0.01 0.05 -0.04 2.98 2.27 2k11A17 TYR 115 HD2 -0.43 0.21 -0.14 -0.04 7.15 6.75 2k11A17 TYR 115 HE2 -0.08 -0.02 -0.02 -0.04 6.85 6.69 2k11A17 VAL 116 H -0.12 0.48 0.25 -0.55 8.24 8.30 2k11A17 VAL 116 HA -0.11 0.17 0.83 -0.75 4.13 4.27 2k11A17 VAL 116 HB -0.01 -0.05 0.01 -0.04 2.12 2.03 2k11A17 VAL 116 HG13 0.05 0.08 -0.41 -0.04 0.97 0.65 2k11A17 VAL 116 HG23 -0.05 0.01 -0.20 -0.04 0.95 0.67 2k11A17 PRO 117 HA -0.46 0.05 0.27 -0.51 4.44 3.78 2k11A17 PRO 117 HB2 -1.26 0.02 -0.11 -0.04 2.28 0.89 2k11A17 PRO 117 HB3 -0.36 0.05 -0.08 -0.04 2.02 1.59 2k11A17 PRO 117 HG2 0.03 0.01 0.08 -0.04 2.03 2.10 2k11A17 PRO 117 HG3 -0.01 0.01 -0.05 -0.04 2.03 1.94 2k11A17 PRO 117 HD2 -0.06 0.07 0.15 -0.04 3.68 3.81 2k11A17 PRO 117 HD3 -0.14 0.17 0.08 -0.04 3.65 3.72 2k11A17 VAL 118 H -0.44 0.54 0.37 -0.55 8.24 8.16 2k11A17 VAL 118 HA -0.16 0.16 0.94 -0.75 4.13 4.32 2k11A17 VAL 118 HB -0.00 -0.03 0.12 -0.04 2.12 2.16 2k11A17 VAL 118 HG13 -0.09 -0.02 -0.15 -0.04 0.97 0.67 2k11A17 VAL 118 HG23 -0.09 0.09 0.00 -0.04 0.95 0.91 2k11A17 HIS 119 H -0.65 0.09 0.07 -0.55 8.41 7.38 2k11A17 HIS 119 HA 0.38 0.15 0.62 -0.75 4.63 5.02 2k11A17 HIS 119 HB2 0.06 0.12 0.07 -0.04 3.26 3.48 2k11A17 HIS 119 HB3 -0.07 0.05 -0.03 -0.04 3.20 3.10 2k11A17 HIS 119 HD2 0.07 0.03 -0.00 -0.04 6.97 7.01 2k11A17 HIS 119 HE1 -0.01 -0.06 -0.26 -0.04 7.75 7.37 2k11A17 PHE 120 H -0.24 0.26 0.15 -0.55 8.34 7.96 2k11A17 PHE 120 HA -0.04 0.06 0.97 -0.75 4.62 4.86 2k11A17 PHE 120 HB2 -1.23 -0.04 0.03 -0.04 3.15 1.87 2k11A17 PHE 120 HB3 -1.38 0.09 0.04 -0.04 3.06 1.77 2k11A17 PHE 120 HD2 -0.18 -0.02 -0.26 -0.04 7.28 6.78 2k11A17 PHE 120 HE2 0.02 -0.08 -0.20 -0.04 7.38 7.07 2k11A17 PHE 120 HZ 0.04 0.01 -0.16 -0.04 7.32 7.17 2k11A17 ASP 121 H -0.16 0.37 0.34 -0.55 8.40 8.40 2k11A17 ASP 121 HA 0.06 0.14 0.84 -0.75 4.63 4.92 2k11A17 ASP 121 HB2 0.19 -0.09 -0.01 -0.04 2.71 2.76 2k11A17 ASP 121 HB3 0.04 0.13 0.29 -0.04 2.70 3.11 2k11A17 ALA 122 H 0.10 0.38 0.34 -0.55 8.40 8.67 2k11A17 ALA 122 HA 0.24 0.08 0.41 -0.75 4.34 4.31 2k11A17 ALA 122 HB3 0.08 0.03 -0.10 -0.04 1.41 1.39 2k11A17 SER 123 H 0.14 0.13 0.14 -0.55 8.46 8.32 2k11A17 SER 123 HA 0.15 0.03 0.78 -0.75 4.49 4.70 2k11A17 SER 123 HB2 0.10 0.19 0.06 -0.04 3.95 4.26 2k11A17 SER 123 HB3 0.15 -0.01 0.08 -0.04 3.93 4.11 2k11A17 VAL 124 H 0.11 0.65 0.01 -0.55 8.24 8.46 2k11A17 VAL 124 HA 0.05 0.18 0.76 -0.75 4.13 4.36 2k11A17 VAL 124 HB 0.09 -0.02 -0.24 -0.04 2.12 1.90 2k11A17 VAL 124 HG13 -0.02 0.04 0.01 -0.04 0.97 0.96 2k11A17 VAL 124 HG23 0.05 -0.03 -0.38 -0.04 0.95 0.55 2k11A17 GLU 125 H 0.03 0.10 0.09 -0.55 8.60 8.28 2k11A17 GLU 125 HA 0.05 0.20 0.80 -0.75 4.29 4.59 2k11A17 GLU 125 HB2 0.02 -0.04 0.18 -0.04 2.09 2.20 2k11A17 GLU 125 HB3 0.02 0.03 0.01 -0.04 1.99 2.01 2k11A17 GLU 125 HG2 0.02 0.00 -0.01 -0.04 2.34 2.31 2k11A17 GLU 125 HG3 0.03 0.05 -0.03 -0.04 2.34 2.34 2k11A17 ASP 126 H -0.00 0.11 0.16 -0.55 8.40 8.12 2k11A17 ASP 126 HA 0.06 0.20 0.79 -0.75 4.63 4.93 2k11A17 ASP 126 HB2 0.00 -0.04 -0.01 -0.04 2.71 2.62 2k11A17 ASP 126 HB3 -0.00 0.08 0.07 -0.04 2.70 2.81 2k11A17 SER 127 H -0.04 0.21 0.05 -0.55 8.46 8.13 2k11A17 SER 127 HA -0.16 0.25 0.74 -0.75 4.49 4.57 2k11A17 SER 127 HB2 -0.53 0.03 -0.14 -0.04 3.95 3.27 2k11A17 SER 127 HB3 -0.09 0.01 0.07 -0.04 3.93 3.88