============================================================================= 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 -8.479 -6.553 -15.543 -99.200 -91.000 HIS 12 0.900 -9.724 -11.427 -14.808 -99.200 -91.000 TYR 25 0.840 -1.134 -20.990 -17.685 -99.200 -91.000 PHE 46 1.000 -4.831 -16.953 -15.177 -99.200 -91.000 HIS 48 0.900 -1.023 -17.085 -22.457 -99.200 -91.000 PHE 59 1.000 -6.344 5.140 -22.525 -99.200 -91.000 TYR 73 0.840 -13.882 1.736 -21.637 -99.200 -91.000 HIS 80 0.900 -2.568 -16.476 -28.495 -99.200 -91.000 TYR 92 0.840 -10.964 -25.742 -0.418 -99.200 -91.000 TYR 97 0.840 -9.662 -23.484 -11.382 -99.200 -91.000 HIS 105 0.900 -11.814 -8.846 -31.843 -99.200 -91.000 TYR 115 0.840 -11.085 5.456 -18.288 -99.200 -91.000 HIS 119 0.900 -15.602 -6.133 -14.982 -99.200 -91.000 PHE 120 1.000 -11.072 -10.273 -19.407 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2k11A7 LYS 1 HA 0.01 -0.05 0.15 -0.75 4.32 3.68 2k11A7 LYS 1 HB2 0.01 0.03 -0.04 -0.04 1.87 1.83 2k11A7 LYS 1 HB3 0.01 -0.09 0.11 -0.04 1.79 1.79 2k11A7 LYS 1 HG2 0.01 -0.01 0.04 -0.04 1.46 1.46 2k11A7 LYS 1 HG3 0.01 0.01 0.03 -0.04 1.46 1.46 2k11A7 LYS 1 HD2 0.01 0.00 0.03 -0.04 1.69 1.69 2k11A7 LYS 1 HD3 0.01 -0.02 0.06 -0.04 1.68 1.68 2k11A7 LYS 1 HE2 0.01 -0.00 0.02 -0.04 2.99 2.98 2k11A7 LYS 1 HE3 0.01 -0.00 0.03 -0.04 2.99 2.98 2k11A7 GLU 2 H 0.01 0.06 0.09 -0.55 8.60 8.21 2k11A7 GLU 2 HA 0.01 0.04 0.50 -0.75 4.29 4.10 2k11A7 GLU 2 HB2 0.01 -0.02 0.14 -0.04 2.09 2.18 2k11A7 GLU 2 HB3 0.01 -0.01 0.04 -0.04 1.99 2.00 2k11A7 GLU 2 HG2 0.01 0.01 -0.02 -0.04 2.34 2.30 2k11A7 GLU 2 HG3 0.01 -0.02 0.11 -0.04 2.34 2.41 2k11A7 SER 3 H 0.02 0.18 0.25 -0.55 8.46 8.36 2k11A7 SER 3 HA 0.02 0.19 0.70 -0.75 4.49 4.65 2k11A7 SER 3 HB2 0.03 -0.09 -0.03 -0.04 3.95 3.82 2k11A7 SER 3 HB3 0.02 -0.11 0.15 -0.04 3.93 3.95 2k11A7 ARG 4 H 0.03 0.19 0.16 -0.55 8.46 8.28 2k11A7 ARG 4 HA 0.04 0.16 0.54 -0.75 4.34 4.32 2k11A7 ARG 4 HB2 0.03 0.06 0.14 -0.04 1.90 2.09 2k11A7 ARG 4 HB3 0.02 -0.07 0.23 -0.04 1.80 1.95 2k11A7 ARG 4 HG2 0.02 0.03 0.01 -0.04 1.67 1.68 2k11A7 ARG 4 HG3 0.05 0.01 -0.25 -0.04 1.67 1.43 2k11A7 ARG 4 HD2 0.05 0.06 0.01 -0.04 3.22 3.29 2k11A7 ARG 4 HD3 0.03 -0.01 0.05 -0.04 3.22 3.25 2k11A7 ALA 5 H 0.03 0.16 0.08 -0.55 8.40 8.12 2k11A7 ALA 5 HA 0.06 0.10 0.30 -0.75 4.34 4.06 2k11A7 ALA 5 HB3 0.03 0.04 -0.03 -0.04 1.41 1.41 2k11A7 LYS 6 H 0.05 -0.00 -0.79 -0.55 8.42 7.13 2k11A7 LYS 6 HA 0.05 -0.01 0.35 -0.75 4.32 3.97 2k11A7 LYS 6 HB2 0.03 -0.08 0.05 -0.04 1.87 1.83 2k11A7 LYS 6 HB3 0.03 0.13 0.07 -0.04 1.79 1.98 2k11A7 LYS 6 HG2 0.02 -0.03 0.05 -0.04 1.46 1.46 2k11A7 LYS 6 HG3 0.02 0.04 0.03 -0.04 1.46 1.51 2k11A7 LYS 6 HD2 0.00 0.06 -0.09 -0.04 1.69 1.63 2k11A7 LYS 6 HD3 0.01 -0.14 0.02 -0.04 1.68 1.53 2k11A7 LYS 6 HE2 0.01 0.03 -0.01 -0.04 2.99 2.98 2k11A7 LYS 6 HE3 -0.01 0.05 -0.02 -0.04 2.99 2.98 2k11A7 LYS 7 H 0.06 0.54 0.02 -0.55 8.42 8.48 2k11A7 LYS 7 HA 0.01 0.03 0.36 -0.75 4.32 3.97 2k11A7 LYS 7 HB2 0.05 0.06 0.24 -0.04 1.87 2.18 2k11A7 LYS 7 HB3 0.08 -0.01 -0.00 -0.04 1.79 1.82 2k11A7 LYS 7 HG2 0.03 0.00 0.00 -0.04 1.46 1.45 2k11A7 LYS 7 HG3 0.01 0.02 0.08 -0.04 1.46 1.52 2k11A7 LYS 7 HD2 0.03 -0.03 0.05 -0.04 1.69 1.70 2k11A7 LYS 7 HD3 0.02 0.01 0.03 -0.04 1.68 1.70 2k11A7 LYS 7 HE2 0.01 0.01 0.04 -0.04 2.99 3.01 2k11A7 LYS 7 HE3 0.02 0.04 0.07 -0.04 2.99 3.08 2k11A7 PHE 8 H 0.21 0.29 -0.34 -0.55 8.34 7.94 2k11A7 PHE 8 HA 0.08 0.02 0.38 -0.75 4.62 4.35 2k11A7 PHE 8 HB2 0.08 -0.03 -0.07 -0.04 3.15 3.09 2k11A7 PHE 8 HB3 0.05 0.31 0.24 -0.04 3.06 3.61 2k11A7 PHE 8 HD2 0.13 0.04 -0.20 -0.04 7.28 7.21 2k11A7 PHE 8 HE2 -0.00 -0.06 -0.43 -0.04 7.38 6.84 2k11A7 PHE 8 HZ -0.11 -0.02 -0.15 -0.04 7.32 7.00 2k11A7 GLN 9 H 0.13 0.45 -0.09 -0.55 8.47 8.42 2k11A7 GLN 9 HA -0.13 -0.10 0.54 -0.75 4.36 3.91 2k11A7 GLN 9 HB2 0.03 0.15 0.28 -0.04 2.15 2.57 2k11A7 GLN 9 HB3 -0.02 -0.00 0.04 -0.04 2.02 2.00 2k11A7 GLN 9 HG2 0.06 -0.11 0.04 -0.04 2.40 2.35 2k11A7 GLN 9 HG3 0.17 -0.02 0.04 -0.04 2.39 2.54 2k11A7 GLN 9 HE21 0.06 -0.07 -0.16 -0.04 6.97 6.76 2k11A7 GLN 9 HE22 0.04 0.03 0.00 -0.04 7.69 7.72 2k11A7 ARG 10 H -0.06 0.52 0.09 -0.55 8.46 8.46 2k11A7 ARG 10 HA -0.14 0.05 0.30 -0.75 4.34 3.80 2k11A7 ARG 10 HB2 -0.07 -0.02 0.10 -0.04 1.90 1.87 2k11A7 ARG 10 HB3 -0.05 -0.08 0.09 -0.04 1.80 1.71 2k11A7 ARG 10 HG2 -0.03 -0.11 -0.06 -0.04 1.67 1.43 2k11A7 ARG 10 HG3 -0.09 0.22 -0.26 -0.04 1.67 1.50 2k11A7 ARG 10 HD2 -0.05 0.07 -0.08 -0.04 3.22 3.12 2k11A7 ARG 10 HD3 -0.05 -0.02 -0.02 -0.04 3.22 3.09 2k11A7 GLN 11 H -0.23 -0.01 -1.29 -0.55 8.47 6.39 2k11A7 GLN 11 HA -0.29 0.10 0.58 -0.75 4.36 3.99 2k11A7 GLN 11 HB2 -0.28 0.11 0.25 -0.04 2.15 2.19 2k11A7 GLN 11 HB3 -0.90 -0.12 0.03 -0.04 2.02 1.00 2k11A7 GLN 11 HG2 -0.13 0.09 0.01 -0.04 2.40 2.33 2k11A7 GLN 11 HG3 -0.14 -0.13 -0.02 -0.04 2.39 2.06 2k11A7 GLN 11 HE21 -0.13 -0.01 0.02 -0.04 6.97 6.80 2k11A7 GLN 11 HE22 -0.22 -0.06 0.00 -0.04 7.69 7.36 2k11A7 HIS 12 H -0.55 0.46 0.17 -0.55 8.41 7.94 2k11A7 HIS 12 HA -0.49 0.09 0.74 -0.75 4.63 4.22 2k11A7 HIS 12 HB2 -0.44 -0.10 0.12 -0.04 3.26 2.81 2k11A7 HIS 12 HB3 -0.41 0.31 0.14 -0.04 3.20 3.20 2k11A7 HIS 12 HD2 -0.95 0.13 0.09 -0.04 6.97 6.19 2k11A7 HIS 12 HE1 -0.08 0.01 0.02 -0.04 7.75 7.66 2k11A7 MET 13 H -0.35 0.16 0.25 -0.55 8.47 7.99 2k11A7 MET 13 HA -0.10 -0.10 0.47 -0.75 4.52 4.03 2k11A7 MET 13 HB2 -0.12 0.06 0.31 -0.04 2.15 2.36 2k11A7 MET 13 HB3 -0.04 -0.12 0.11 -0.04 2.03 1.93 2k11A7 MET 13 HG2 -0.32 0.11 0.13 -0.04 2.63 2.51 2k11A7 MET 13 HG3 0.04 -0.07 0.07 -0.04 2.56 2.56 2k11A7 MET 13 HE3 0.06 0.03 -0.10 -0.04 2.10 2.04 2k11A7 ASP 14 H -0.14 0.32 0.48 -0.55 8.40 8.52 2k11A7 ASP 14 HA -0.13 0.20 0.84 -0.75 4.63 4.78 2k11A7 ASP 14 HB2 0.06 -0.05 0.08 -0.04 2.71 2.76 2k11A7 ASP 14 HB3 -0.46 0.14 0.03 -0.04 2.70 2.36 2k11A7 SER 15 H -0.01 0.05 -0.10 -0.55 8.46 7.84 2k11A7 SER 15 HA 0.11 0.04 0.10 -0.75 4.49 3.99 2k11A7 SER 15 HB2 0.05 0.03 -0.29 -0.04 3.95 3.69 2k11A7 SER 15 HB3 0.04 0.15 -0.62 -0.04 3.93 3.46 2k11A7 ASP 16 H 0.03 -0.03 -0.55 -0.55 8.40 7.30 2k11A7 ASP 16 HA 0.04 -0.06 0.27 -0.75 4.63 4.13 2k11A7 ASP 16 HB2 0.03 0.02 -0.01 -0.04 2.71 2.70 2k11A7 ASP 16 HB3 0.04 -0.01 -0.06 -0.04 2.70 2.62 2k11A7 SER 17 H 0.13 0.43 -0.19 -0.55 8.46 8.28 2k11A7 SER 17 HA 0.14 -0.04 0.47 -0.75 4.49 4.31 2k11A7 SER 17 HB2 0.33 0.09 0.08 -0.04 3.95 4.41 2k11A7 SER 17 HB3 0.46 0.07 -0.04 -0.04 3.93 4.38 2k11A7 SER 18 H 0.13 0.00 0.15 -0.55 8.46 8.19 2k11A7 SER 18 HA -0.07 0.23 0.76 -0.75 4.49 4.66 2k11A7 SER 18 HB2 0.01 -0.09 0.12 -0.04 3.95 3.95 2k11A7 SER 18 HB3 -0.08 0.06 0.02 -0.04 3.93 3.88 2k11A7 PRO 19 HA -1.42 0.06 0.29 -0.51 4.44 2.86 2k11A7 PRO 19 HB2 -0.33 -0.09 0.11 -0.04 2.28 1.93 2k11A7 PRO 19 HB3 -0.63 0.04 0.08 -0.04 2.02 1.48 2k11A7 PRO 19 HG2 -0.23 0.02 -0.04 -0.04 2.03 1.74 2k11A7 PRO 19 HG3 -0.32 0.05 0.05 -0.04 2.03 1.77 2k11A7 PRO 19 HD2 -0.18 0.08 0.17 -0.04 3.68 3.71 2k11A7 PRO 19 HD3 -0.27 0.24 0.19 -0.04 3.65 3.77 2k11A7 SER 20 H -0.14 0.10 0.09 -0.55 8.46 7.96 2k11A7 SER 20 HA -0.04 0.03 0.29 -0.75 4.49 4.01 2k11A7 SER 20 HB2 -0.07 -0.03 -0.13 -0.04 3.95 3.67 2k11A7 SER 20 HB3 -0.07 0.24 0.11 -0.04 3.93 4.17 2k11A7 SER 21 H -0.06 0.05 -0.12 -0.55 8.46 7.79 2k11A7 SER 21 HA -0.11 0.10 0.71 -0.75 4.49 4.44 2k11A7 SER 21 HB2 -0.22 -0.03 0.05 -0.04 3.95 3.70 2k11A7 SER 21 HB3 -0.58 -0.08 -0.07 -0.04 3.93 3.17 2k11A7 SER 22 H -0.00 0.09 0.20 -0.55 8.46 8.20 2k11A7 SER 22 HA 0.00 0.37 0.99 -0.75 4.49 5.10 2k11A7 SER 22 HB2 0.00 0.05 0.09 -0.04 3.95 4.05 2k11A7 SER 22 HB3 -0.00 -0.01 -0.09 -0.04 3.93 3.79 2k11A7 SER 23 H 0.03 -0.03 0.20 -0.55 8.46 8.12 2k11A7 SER 23 HA 0.02 0.18 0.44 -0.75 4.49 4.38 2k11A7 SER 23 HB2 0.07 -0.00 0.14 -0.04 3.95 4.11 2k11A7 SER 23 HB3 0.03 -0.10 0.22 -0.04 3.93 4.04 2k11A7 THR 24 H 0.02 0.19 0.14 -0.55 8.28 8.08 2k11A7 THR 24 HA 0.01 0.15 0.36 -0.75 4.39 4.16 2k11A7 THR 24 HB -0.04 -0.05 0.11 -0.04 4.32 4.30 2k11A7 THR 24 HG23 -0.04 0.04 0.07 -0.04 1.22 1.25 2k11A7 TYR 25 H 0.14 0.01 -1.64 -0.55 8.29 6.25 2k11A7 TYR 25 HA -0.01 0.04 0.22 -0.75 4.56 4.05 2k11A7 TYR 25 HB2 0.01 -0.02 -0.02 -0.04 3.06 3.00 2k11A7 TYR 25 HB3 -0.01 0.05 -0.09 -0.04 2.98 2.89 2k11A7 TYR 25 HD2 -0.05 -0.03 -0.18 -0.04 7.15 6.86 2k11A7 TYR 25 HE2 0.01 0.02 -0.09 -0.04 6.85 6.75 2k11A7 CYS 26 H 0.21 0.21 -0.30 -0.55 8.50 8.07 2k11A7 CYS 26 HA -0.29 0.05 0.31 -0.75 4.58 3.90 2k11A7 CYS 26 HB2 0.04 -0.02 -0.12 -0.04 2.97 2.83 2k11A7 CYS 26 HB3 -0.04 0.03 -0.22 -0.04 2.97 2.70 2k11A7 ASN 27 H 0.04 0.05 -0.22 -0.55 8.53 7.86 2k11A7 ASN 27 HA -0.28 0.12 0.32 -0.75 4.76 4.17 2k11A7 ASN 27 HB2 -0.13 -0.10 0.21 -0.04 2.88 2.82 2k11A7 ASN 27 HB3 -0.08 0.15 0.16 -0.04 2.79 2.99 2k11A7 ASN 27 HD21 -0.11 0.01 0.04 -0.04 7.03 6.93 2k11A7 ASN 27 HD22 -0.14 -0.02 -0.05 -0.04 7.74 7.50 2k11A7 GLN 28 H -0.08 0.46 -0.44 -0.55 8.47 7.85 2k11A7 GLN 28 HA -0.06 0.06 0.62 -0.75 4.36 4.22 2k11A7 GLN 28 HB2 -0.09 0.07 0.05 -0.04 2.15 2.13 2k11A7 GLN 28 HB3 -0.08 0.00 -0.04 -0.04 2.02 1.86 2k11A7 GLN 28 HG2 -0.05 0.00 -0.03 -0.04 2.40 2.28 2k11A7 GLN 28 HG3 -0.06 0.00 -0.01 -0.04 2.39 2.29 2k11A7 GLN 28 HE21 -0.08 -0.04 -0.08 -0.04 6.97 6.73 2k11A7 GLN 28 HE22 -0.09 0.04 -0.13 -0.04 7.69 7.47 2k11A7 MET 29 H -0.22 0.63 0.17 -0.55 8.47 8.50 2k11A7 MET 29 HA -0.10 -0.03 0.33 -0.75 4.52 3.97 2k11A7 MET 29 HB2 -0.53 0.11 0.16 -0.04 2.15 1.85 2k11A7 MET 29 HB3 -0.21 0.05 -0.02 -0.04 2.03 1.81 2k11A7 MET 29 HG2 -0.92 -0.03 0.01 -0.04 2.63 1.65 2k11A7 MET 29 HG3 -0.76 -0.04 -0.09 -0.04 2.56 1.64 2k11A7 MET 29 HE3 -0.11 -0.02 -0.02 -0.04 2.10 1.91 2k11A7 MET 30 H -0.13 0.37 -0.12 -0.55 8.47 8.04 2k11A7 MET 30 HA 0.22 0.09 0.30 -0.75 4.52 4.38 2k11A7 MET 30 HB2 0.14 0.12 -0.09 -0.04 2.15 2.28 2k11A7 MET 30 HB3 0.10 -0.02 -0.17 -0.04 2.03 1.90 2k11A7 MET 30 HG2 -0.03 0.01 -0.03 -0.04 2.63 2.54 2k11A7 MET 30 HG3 -0.40 -0.06 -0.15 -0.04 2.56 1.91 2k11A7 MET 30 HE3 0.06 0.02 0.02 -0.04 2.10 2.17 2k11A7 ARG 31 H 0.08 0.35 -0.48 -0.55 8.46 7.86 2k11A7 ARG 31 HA 0.07 -0.14 0.54 -0.75 4.34 4.06 2k11A7 ARG 31 HB2 0.03 0.04 0.16 -0.04 1.90 2.09 2k11A7 ARG 31 HB3 -0.00 0.12 0.33 -0.04 1.80 2.20 2k11A7 ARG 31 HG2 0.02 -0.11 -0.18 -0.04 1.67 1.35 2k11A7 ARG 31 HG3 0.00 0.02 -0.00 -0.04 1.67 1.64 2k11A7 ARG 31 HD2 -0.03 -0.02 0.02 -0.04 3.22 3.14 2k11A7 ARG 31 HD3 -0.01 0.01 -0.09 -0.04 3.22 3.09 2k11A7 ARG 32 H 0.00 0.65 0.11 -0.55 8.46 8.67 2k11A7 ARG 32 HA -0.00 -0.05 0.35 -0.75 4.34 3.88 2k11A7 ARG 32 HB2 -0.02 0.09 0.01 -0.04 1.90 1.94 2k11A7 ARG 32 HB3 -0.01 0.00 -0.03 -0.04 1.80 1.73 2k11A7 ARG 32 HG2 -0.02 -0.02 0.06 -0.04 1.67 1.65 2k11A7 ARG 32 HG3 -0.03 -0.05 -0.03 -0.04 1.67 1.51 2k11A7 ARG 32 HD2 -0.03 0.03 -0.03 -0.04 3.22 3.14 2k11A7 ARG 32 HD3 -0.02 -0.00 0.00 -0.04 3.22 3.16 2k11A7 ARG 33 H 0.04 0.35 -1.09 -0.55 8.46 7.19 2k11A7 ARG 33 HA -0.01 0.03 0.52 -0.75 4.34 4.13 2k11A7 ARG 33 HB2 0.03 0.15 0.08 -0.04 1.90 2.12 2k11A7 ARG 33 HB3 -0.03 0.01 0.17 -0.04 1.80 1.91 2k11A7 ARG 33 HG2 0.07 0.08 -0.08 -0.04 1.67 1.69 2k11A7 ARG 33 HG3 0.08 0.00 -0.06 -0.04 1.67 1.65 2k11A7 ARG 33 HD2 -0.14 0.29 0.06 -0.04 3.22 3.38 2k11A7 ARG 33 HD3 -0.05 -0.08 0.05 -0.04 3.22 3.10 2k11A7 ASN 34 H 0.01 0.35 -0.58 -0.55 8.53 7.76 2k11A7 ASN 34 HA 0.02 -0.08 0.33 -0.75 4.76 4.28 2k11A7 ASN 34 HB2 0.00 0.18 -0.04 -0.04 2.88 2.97 2k11A7 ASN 34 HB3 0.01 -0.09 0.22 -0.04 2.79 2.89 2k11A7 ASN 34 HD21 -0.00 0.04 -0.14 -0.04 7.03 6.88 2k11A7 ASN 34 HD22 -0.00 -0.04 -0.01 -0.04 7.74 7.64 2k11A7 MET 35 H 0.03 0.33 -0.10 -0.55 8.47 8.18 2k11A7 MET 35 HA 0.01 0.18 0.90 -0.75 4.52 4.86 2k11A7 MET 35 HB2 0.00 0.14 -0.01 -0.04 2.15 2.24 2k11A7 MET 35 HB3 0.03 0.03 0.00 -0.04 2.03 2.05 2k11A7 MET 35 HG2 -0.04 -0.02 0.04 -0.04 2.63 2.57 2k11A7 MET 35 HG3 -0.00 -0.08 0.13 -0.04 2.56 2.57 2k11A7 MET 35 HE3 0.00 -0.00 0.11 -0.04 2.10 2.17 2k11A7 THR 36 H 0.05 0.09 0.07 -0.55 8.28 7.95 2k11A7 THR 36 HA 0.10 0.34 0.90 -0.75 4.39 4.98 2k11A7 THR 36 HB 0.13 0.03 0.20 -0.04 4.32 4.63 2k11A7 THR 36 HG23 0.18 -0.01 -0.17 -0.04 1.22 1.18 2k11A7 GLN 37 H 0.05 0.16 -0.43 -0.55 8.47 7.71 2k11A7 GLN 37 HA 0.09 0.04 0.56 -0.75 4.36 4.30 2k11A7 GLN 37 HB2 0.03 0.11 0.05 -0.04 2.15 2.30 2k11A7 GLN 37 HB3 0.03 0.01 0.03 -0.04 2.02 2.05 2k11A7 GLN 37 HG2 0.04 -0.01 0.00 -0.04 2.40 2.40 2k11A7 GLN 37 HG3 0.03 -0.03 -0.02 -0.04 2.39 2.33 2k11A7 GLN 37 HE21 0.02 -0.01 -0.00 -0.04 6.97 6.93 2k11A7 GLN 37 HE22 0.01 -0.01 0.00 -0.04 7.69 7.66 2k11A7 GLY 38 H 0.20 0.23 0.13 -0.55 8.43 8.44 2k11A7 GLY 38 HA2 -0.07 -0.03 0.36 -0.51 4.01 3.76 2k11A7 GLY 38 HA3 -0.06 0.20 0.81 -0.51 4.01 4.46 2k11A7 ARG 39 H -0.02 0.25 -0.60 -0.55 8.46 7.54 2k11A7 ARG 39 HA -0.43 0.13 0.75 -0.75 4.34 4.03 2k11A7 ARG 39 HB2 -0.03 0.05 -0.19 -0.04 1.90 1.69 2k11A7 ARG 39 HB3 -0.08 -0.02 0.04 -0.04 1.80 1.69 2k11A7 ARG 39 HG2 -0.09 -0.00 -0.13 -0.04 1.67 1.40 2k11A7 ARG 39 HG3 -0.18 0.01 -0.90 -0.04 1.67 0.56 2k11A7 ARG 39 HD2 -0.05 0.03 -0.14 -0.04 3.22 3.01 2k11A7 ARG 39 HD3 -0.03 0.06 -0.15 -0.04 3.22 3.06 2k11A7 CYS 40 H 0.08 0.12 0.08 -0.55 8.50 8.23 2k11A7 CYS 40 HA 0.21 0.14 0.80 -0.75 4.58 4.98 2k11A7 CYS 40 HB2 0.20 -0.21 0.10 -0.04 2.97 3.03 2k11A7 CYS 40 HB3 0.16 0.14 -0.08 -0.04 2.97 3.15 2k11A7 LYS 41 H 0.20 0.14 0.07 -0.55 8.42 8.28 2k11A7 LYS 41 HA 0.03 0.06 0.34 -0.75 4.32 3.99 2k11A7 LYS 41 HB2 0.03 0.04 0.02 -0.04 1.87 1.92 2k11A7 LYS 41 HB3 -0.27 -0.05 -0.12 -0.04 1.79 1.31 2k11A7 LYS 41 HG2 -0.10 -0.01 -0.05 -0.04 1.46 1.25 2k11A7 LYS 41 HG3 -0.10 0.02 -0.01 -0.04 1.46 1.34 2k11A7 LYS 41 HD2 -0.02 -0.04 0.07 -0.04 1.69 1.66 2k11A7 LYS 41 HD3 0.01 0.03 0.02 -0.04 1.68 1.69 2k11A7 LYS 41 HE2 -0.01 0.03 0.05 -0.04 2.99 3.03 2k11A7 LYS 41 HE3 -0.03 0.00 0.02 -0.04 2.99 2.94 2k11A7 PRO 42 HA 0.04 0.11 0.51 -0.51 4.44 4.59 2k11A7 PRO 42 HB2 -0.00 0.00 0.05 -0.04 2.28 2.29 2k11A7 PRO 42 HB3 0.02 0.03 0.16 -0.04 2.02 2.18 2k11A7 PRO 42 HG2 -0.02 -0.01 0.21 -0.04 2.03 2.17 2k11A7 PRO 42 HG3 0.00 0.03 0.13 -0.04 2.03 2.15 2k11A7 PRO 42 HD2 -0.02 0.12 0.25 -0.04 3.68 3.99 2k11A7 PRO 42 HD3 0.01 0.17 0.21 -0.04 3.65 4.00 2k11A7 VAL 43 H -0.07 0.25 0.13 -0.55 8.24 8.00 2k11A7 VAL 43 HA -0.15 0.07 0.73 -0.75 4.13 4.02 2k11A7 VAL 43 HB -0.04 -0.02 -0.02 -0.04 2.12 2.00 2k11A7 VAL 43 HG13 -0.05 -0.00 0.13 -0.04 0.97 1.01 2k11A7 VAL 43 HG23 -0.02 -0.02 -0.21 -0.04 0.95 0.66 2k11A7 ASN 44 H -0.13 0.64 0.44 -0.55 8.53 8.93 2k11A7 ASN 44 HA -0.04 0.07 0.49 -0.75 4.76 4.52 2k11A7 ASN 44 HB2 -0.21 -0.01 -0.43 -0.04 2.88 2.20 2k11A7 ASN 44 HB3 -0.07 -0.05 -0.07 -0.04 2.79 2.55 2k11A7 ASN 44 HD21 -0.06 0.42 0.33 -0.04 7.03 7.67 2k11A7 ASN 44 HD22 -0.07 -0.04 0.07 -0.04 7.74 7.66 2k11A7 THR 45 H 0.04 0.23 0.07 -0.55 8.28 8.07 2k11A7 THR 45 HA -0.08 0.01 0.92 -0.75 4.39 4.49 2k11A7 THR 45 HB -0.62 -0.03 0.11 -0.04 4.32 3.73 2k11A7 THR 45 HG23 -0.21 0.00 -0.08 -0.04 1.22 0.88 2k11A7 PHE 46 H 0.13 0.45 0.23 -0.55 8.34 8.60 2k11A7 PHE 46 HA -0.12 0.23 0.62 -0.75 4.62 4.60 2k11A7 PHE 46 HB2 -0.07 0.11 0.17 -0.04 3.15 3.32 2k11A7 PHE 46 HB3 -0.13 -0.10 0.12 -0.04 3.06 2.91 2k11A7 PHE 46 HD2 0.03 -0.14 -0.09 -0.04 7.28 7.04 2k11A7 PHE 46 HE2 -0.11 -0.03 -0.06 -0.04 7.38 7.14 2k11A7 PHE 46 HZ -0.09 0.02 -0.31 -0.04 7.32 6.90 2k11A7 VAL 47 H -0.09 0.43 0.26 -0.55 8.24 8.30 2k11A7 VAL 47 HA 0.00 0.07 0.88 -0.75 4.13 4.33 2k11A7 VAL 47 HB -0.00 -0.11 0.02 -0.04 2.12 1.98 2k11A7 VAL 47 HG13 0.10 0.09 0.04 -0.04 0.97 1.16 2k11A7 VAL 47 HG23 0.14 0.08 -0.27 -0.04 0.95 0.86 2k11A7 HIS 48 H 0.11 0.54 0.11 -0.55 8.41 8.63 2k11A7 HIS 48 HA 0.05 0.26 0.56 -0.75 4.63 4.74 2k11A7 HIS 48 HB2 0.12 -0.07 -0.30 -0.04 3.26 2.97 2k11A7 HIS 48 HB3 -0.01 0.03 0.04 -0.04 3.20 3.22 2k11A7 HIS 48 HD2 0.09 0.03 -0.29 -0.04 6.97 6.75 2k11A7 HIS 48 HE1 -0.13 0.14 -0.35 -0.04 7.75 7.37 2k11A7 GLU 49 H 0.09 0.03 -0.28 -0.55 8.60 7.90 2k11A7 GLU 49 HA 0.07 0.25 0.93 -0.75 4.29 4.79 2k11A7 GLU 49 HB2 0.09 0.03 0.03 -0.04 2.09 2.21 2k11A7 GLU 49 HB3 0.06 0.01 -0.08 -0.04 1.99 1.94 2k11A7 GLU 49 HG2 0.06 -0.01 0.02 -0.04 2.34 2.37 2k11A7 GLU 49 HG3 0.06 0.06 0.10 -0.04 2.34 2.51 2k11A7 PRO 50 HA 0.04 0.07 0.43 -0.51 4.44 4.47 2k11A7 PRO 50 HB2 0.03 -0.09 -0.03 -0.04 2.28 2.15 2k11A7 PRO 50 HB3 0.03 0.13 0.07 -0.04 2.02 2.21 2k11A7 PRO 50 HG2 0.03 -0.08 0.09 -0.04 2.03 2.03 2k11A7 PRO 50 HG3 0.03 0.12 0.07 -0.04 2.03 2.21 2k11A7 PRO 50 HD2 0.04 0.08 0.23 -0.04 3.68 3.99 2k11A7 PRO 50 HD3 0.04 0.27 0.19 -0.04 3.65 4.12 2k11A7 LEU 51 H 0.04 0.20 0.16 -0.55 8.37 8.23 2k11A7 LEU 51 HA 0.07 0.09 0.36 -0.75 4.35 4.12 2k11A7 LEU 51 HB2 0.06 0.08 0.15 -0.04 1.64 1.88 2k11A7 LEU 51 HB3 0.05 -0.06 0.14 -0.04 1.64 1.72 2k11A7 LEU 51 HG 0.05 -0.04 -0.21 -0.04 1.64 1.40 2k11A7 LEU 51 HD13 0.15 0.02 0.01 -0.04 0.93 1.07 2k11A7 LEU 51 HD23 0.06 0.02 -0.05 -0.04 0.89 0.88 2k11A7 VAL 52 H 0.04 0.12 -0.11 -0.55 8.24 7.74 2k11A7 VAL 52 HA 0.05 0.07 0.29 -0.75 4.13 3.78 2k11A7 VAL 52 HB 0.04 0.01 0.07 -0.04 2.12 2.19 2k11A7 VAL 52 HG13 0.03 -0.03 -0.16 -0.04 0.97 0.78 2k11A7 VAL 52 HG23 0.05 0.02 -0.03 -0.04 0.95 0.95 2k11A7 ASP 53 H 0.03 0.20 -0.70 -0.55 8.40 7.39 2k11A7 ASP 53 HA 0.03 0.04 0.43 -0.75 4.63 4.37 2k11A7 ASP 53 HB2 0.03 0.02 0.11 -0.04 2.71 2.83 2k11A7 ASP 53 HB3 0.03 -0.01 0.05 -0.04 2.70 2.73 2k11A7 VAL 54 H 0.03 0.33 0.07 -0.55 8.24 8.12 2k11A7 VAL 54 HA -0.02 -0.02 0.36 -0.75 4.13 3.69 2k11A7 VAL 54 HB 0.05 0.05 0.10 -0.04 2.12 2.28 2k11A7 VAL 54 HG13 -0.04 -0.01 -0.15 -0.04 0.97 0.74 2k11A7 VAL 54 HG23 0.06 0.01 -0.04 -0.04 0.95 0.94 2k11A7 GLN 55 H -0.02 0.63 -0.38 -0.55 8.47 8.15 2k11A7 GLN 55 HA -0.23 0.01 0.36 -0.75 4.36 3.75 2k11A7 GLN 55 HB2 0.04 0.16 0.03 -0.04 2.15 2.33 2k11A7 GLN 55 HB3 0.00 0.08 0.01 -0.04 2.02 2.07 2k11A7 GLN 55 HG2 -0.02 -0.06 -0.10 -0.04 2.40 2.19 2k11A7 GLN 55 HG3 0.03 -0.11 -0.62 -0.04 2.39 1.64 2k11A7 GLN 55 HE21 0.07 -0.01 -0.12 -0.04 6.97 6.87 2k11A7 GLN 55 HE22 0.10 0.04 -0.08 -0.04 7.69 7.70 2k11A7 ASN 56 H -0.02 0.49 -0.17 -0.55 8.53 8.29 2k11A7 ASN 56 HA 0.21 0.03 0.38 -0.75 4.76 4.62 2k11A7 ASN 56 HB2 0.03 0.14 0.15 -0.04 2.88 3.16 2k11A7 ASN 56 HB3 0.09 -0.06 0.06 -0.04 2.79 2.83 2k11A7 ASN 56 HD21 0.04 -0.05 0.06 -0.04 7.03 7.03 2k11A7 ASN 56 HD22 0.05 -0.09 -0.05 -0.04 7.74 7.60 2k11A7 VAL 57 H -0.11 0.35 -0.47 -0.55 8.24 7.46 2k11A7 VAL 57 HA -0.04 -0.06 0.42 -0.75 4.13 3.69 2k11A7 VAL 57 HB -0.14 0.28 0.07 -0.04 2.12 2.29 2k11A7 VAL 57 HG13 -0.01 0.01 -0.50 -0.04 0.97 0.44 2k11A7 VAL 57 HG23 -0.03 -0.05 0.09 -0.04 0.95 0.92 2k11A7 CYS 58 H -0.48 0.38 -0.25 -0.55 8.50 7.60 2k11A7 CYS 58 HA -0.77 0.09 0.38 -0.75 4.58 3.52 2k11A7 CYS 58 HB2 -0.78 -0.00 0.06 -0.04 2.97 2.21 2k11A7 CYS 58 HB3 -1.01 0.04 -0.08 -0.04 2.97 1.87 2k11A7 PHE 59 H -0.35 0.31 -0.70 -0.55 8.34 7.05 2k11A7 PHE 59 HA -0.01 0.14 0.83 -0.75 4.62 4.83 2k11A7 PHE 59 HB2 -0.01 0.05 0.07 -0.04 3.15 3.21 2k11A7 PHE 59 HB3 -0.01 -0.08 0.13 -0.04 3.06 3.06 2k11A7 PHE 59 HD2 -0.01 0.02 -0.11 -0.04 7.28 7.14 2k11A7 PHE 59 HE2 0.05 -0.08 -0.09 -0.04 7.38 7.22 2k11A7 PHE 59 HZ 0.06 -0.03 0.04 -0.04 7.32 7.35 2k11A7 GLN 60 H 0.00 0.25 -0.07 -0.55 8.47 8.11 2k11A7 GLN 60 HA 0.07 0.09 0.86 -0.75 4.36 4.63 2k11A7 GLN 60 HB2 0.02 -0.04 0.25 -0.04 2.15 2.34 2k11A7 GLN 60 HB3 0.04 -0.07 0.04 -0.04 2.02 2.00 2k11A7 GLN 60 HG2 0.08 0.04 -0.12 -0.04 2.40 2.35 2k11A7 GLN 60 HG3 0.04 -0.07 -0.24 -0.04 2.39 2.09 2k11A7 GLN 60 HE21 0.03 -0.06 -0.04 -0.04 6.97 6.86 2k11A7 GLN 60 HE22 0.03 -0.02 -0.02 -0.04 7.69 7.64 2k11A7 GLU 61 H 0.04 0.49 0.30 -0.55 8.60 8.89 2k11A7 GLU 61 HA 0.07 0.17 0.88 -0.75 4.29 4.66 2k11A7 GLU 61 HB2 0.05 -0.07 -0.06 -0.04 2.09 1.97 2k11A7 GLU 61 HB3 0.06 0.09 0.06 -0.04 1.99 2.17 2k11A7 GLU 61 HG2 0.04 0.04 0.18 -0.04 2.34 2.55 2k11A7 GLU 61 HG3 0.04 0.02 0.19 -0.04 2.34 2.55 2k11A7 LYS 62 H 0.06 0.21 0.24 -0.55 8.42 8.38 2k11A7 LYS 62 HA 0.22 0.18 0.84 -0.75 4.32 4.81 2k11A7 LYS 62 HB2 0.06 -0.08 -0.01 -0.04 1.87 1.80 2k11A7 LYS 62 HB3 -0.02 0.03 0.13 -0.04 1.79 1.89 2k11A7 LYS 62 HG2 0.51 0.09 0.09 -0.04 1.46 2.11 2k11A7 LYS 62 HG3 0.26 0.15 -0.61 -0.04 1.46 1.22 2k11A7 LYS 62 HD2 0.09 -0.09 -0.04 -0.04 1.69 1.60 2k11A7 LYS 62 HD3 0.20 0.01 -0.01 -0.04 1.68 1.84 2k11A7 LYS 62 HE2 0.14 0.12 -0.26 -0.04 2.99 2.94 2k11A7 LYS 62 HE3 0.08 -0.07 -0.11 -0.04 2.99 2.85 2k11A7 VAL 63 H -0.29 0.72 0.26 -0.55 8.24 8.38 2k11A7 VAL 63 HA -0.07 0.12 0.58 -0.75 4.13 4.01 2k11A7 VAL 63 HB -0.06 -0.06 0.07 -0.04 2.12 2.03 2k11A7 VAL 63 HG13 -0.02 -0.03 -0.43 -0.04 0.97 0.45 2k11A7 VAL 63 HG23 -0.13 0.03 -0.49 -0.04 0.95 0.32 2k11A7 THR 64 H -0.08 0.10 0.07 -0.55 8.28 7.83 2k11A7 THR 64 HA -0.10 0.22 0.56 -0.75 4.39 4.32 2k11A7 THR 64 HB -0.05 0.03 -0.10 -0.04 4.32 4.16 2k11A7 THR 64 HG23 -0.05 0.04 -0.09 -0.04 1.22 1.08 2k11A7 CYS 65 H -0.08 0.10 0.28 -0.55 8.50 8.25 2k11A7 CYS 65 HA -0.09 0.27 0.89 -0.75 4.58 4.91 2k11A7 CYS 65 HB2 -0.12 0.06 0.18 -0.04 2.97 3.06 2k11A7 CYS 65 HB3 -0.10 -0.14 0.05 -0.04 2.97 2.75 2k11A7 LYS 66 H -0.05 0.19 0.10 -0.55 8.42 8.11 2k11A7 LYS 66 HA -0.02 0.11 0.30 -0.75 4.32 3.95 2k11A7 LYS 66 HB2 -0.02 -0.04 0.14 -0.04 1.87 1.90 2k11A7 LYS 66 HB3 -0.01 0.06 -0.06 -0.04 1.79 1.74 2k11A7 LYS 66 HG2 0.01 0.01 0.05 -0.04 1.46 1.49 2k11A7 LYS 66 HG3 0.03 0.03 0.03 -0.04 1.46 1.51 2k11A7 LYS 66 HD2 0.02 0.02 -0.00 -0.04 1.69 1.69 2k11A7 LYS 66 HD3 0.00 0.01 -0.03 -0.04 1.68 1.62 2k11A7 LYS 66 HE2 0.01 0.01 -0.00 -0.04 2.99 2.96 2k11A7 LYS 66 HE3 0.01 -0.00 0.01 -0.04 2.99 2.96 2k11A7 ASN 67 H -0.05 -0.06 -0.38 -0.55 8.53 7.50 2k11A7 ASN 67 HA -0.02 0.14 0.47 -0.75 4.76 4.60 2k11A7 ASN 67 HB2 -0.03 0.04 0.04 -0.04 2.88 2.89 2k11A7 ASN 67 HB3 -0.04 -0.14 0.05 -0.04 2.79 2.61 2k11A7 ASN 67 HD21 -0.02 0.01 -0.07 -0.04 7.03 6.92 2k11A7 ASN 67 HD22 -0.02 0.02 0.02 -0.04 7.74 7.72 2k11A7 GLY 68 H -0.05 -0.19 -0.05 -0.55 8.43 7.59 2k11A7 GLY 68 HA2 -0.04 0.06 0.29 -0.51 4.01 3.82 2k11A7 GLY 68 HA3 -0.03 0.25 0.95 -0.51 4.01 4.67 2k11A7 GLN 69 H -0.06 -0.14 0.25 -0.55 8.47 7.98 2k11A7 GLN 69 HA -0.04 0.32 0.95 -0.75 4.36 4.83 2k11A7 GLN 69 HB2 -0.05 -0.08 0.04 -0.04 2.15 2.02 2k11A7 GLN 69 HB3 -0.04 0.04 0.06 -0.04 2.02 2.04 2k11A7 GLN 69 HG2 -0.02 0.08 0.01 -0.04 2.40 2.42 2k11A7 GLN 69 HG3 -0.03 0.02 -0.34 -0.04 2.39 1.99 2k11A7 GLN 69 HE21 -0.03 -0.10 -0.08 -0.04 6.97 6.72 2k11A7 GLN 69 HE22 -0.01 0.04 -0.04 -0.04 7.69 7.63 2k11A7 GLY 70 H -0.05 0.20 0.12 -0.55 8.43 8.15 2k11A7 GLY 70 HA2 -0.18 0.41 0.64 -0.51 4.01 4.37 2k11A7 GLY 70 HA3 -0.08 0.05 0.44 -0.51 4.01 3.90 2k11A7 ASN 71 H -0.16 0.21 -0.77 -0.55 8.53 7.26 2k11A7 ASN 71 HA -0.05 0.21 0.62 -0.75 4.76 4.79 2k11A7 ASN 71 HB2 -0.07 -0.07 -0.01 -0.04 2.88 2.68 2k11A7 ASN 71 HB3 -0.14 -0.09 -0.03 -0.04 2.79 2.49 2k11A7 ASN 71 HD21 -0.04 0.00 -0.02 -0.04 7.03 6.93 2k11A7 ASN 71 HD22 -0.02 -0.05 -0.00 -0.04 7.74 7.63 2k11A7 CYS 72 H -0.40 0.14 -0.17 -0.55 8.50 7.52 2k11A7 CYS 72 HA -0.24 0.21 0.84 -0.75 4.58 4.64 2k11A7 CYS 72 HB2 -0.21 0.18 -0.47 -0.04 2.97 2.43 2k11A7 CYS 72 HB3 -0.14 -0.05 -0.10 -0.04 2.97 2.64 2k11A7 TYR 73 H -0.03 0.32 0.23 -0.55 8.29 8.26 2k11A7 TYR 73 HA -0.05 -0.03 0.46 -0.75 4.56 4.18 2k11A7 TYR 73 HB2 -0.12 -0.10 -0.17 -0.04 3.06 2.63 2k11A7 TYR 73 HB3 -0.06 0.27 -0.08 -0.04 2.98 3.06 2k11A7 TYR 73 HD2 -0.09 0.18 0.13 -0.04 7.15 7.33 2k11A7 TYR 73 HE2 -0.06 0.02 0.07 -0.04 6.85 6.84 2k11A7 LYS 74 H 0.07 0.21 -0.08 -0.55 8.42 8.07 2k11A7 LYS 74 HA 0.02 0.28 1.14 -0.75 4.32 5.00 2k11A7 LYS 74 HB2 0.02 0.01 0.02 -0.04 1.87 1.87 2k11A7 LYS 74 HB3 0.03 0.11 -0.04 -0.04 1.79 1.85 2k11A7 LYS 74 HG2 0.01 -0.02 -0.12 -0.04 1.46 1.29 2k11A7 LYS 74 HG3 -0.01 -0.08 -0.28 -0.04 1.46 1.06 2k11A7 LYS 74 HD2 -0.02 0.01 -0.07 -0.04 1.69 1.57 2k11A7 LYS 74 HD3 -0.03 0.05 -0.04 -0.04 1.68 1.62 2k11A7 LYS 74 HE2 -0.01 -0.02 -0.10 -0.04 2.99 2.82 2k11A7 LYS 74 HE3 -0.02 -0.02 -0.09 -0.04 2.99 2.81 2k11A7 SER 75 H 0.05 0.47 0.30 -0.55 8.46 8.73 2k11A7 SER 75 HA 0.02 0.01 0.41 -0.75 4.49 4.18 2k11A7 SER 75 HB2 0.01 0.05 0.06 -0.04 3.95 4.04 2k11A7 SER 75 HB3 0.02 0.02 0.13 -0.04 3.93 4.05 2k11A7 ASN 76 H 0.04 0.10 0.18 -0.55 8.53 8.30 2k11A7 ASN 76 HA 0.08 0.15 0.45 -0.75 4.76 4.68 2k11A7 ASN 76 HB2 0.04 -0.00 0.14 -0.04 2.88 3.02 2k11A7 ASN 76 HB3 0.04 -0.02 -0.00 -0.04 2.79 2.77 2k11A7 ASN 76 HD21 0.04 0.00 0.04 -0.04 7.03 7.07 2k11A7 ASN 76 HD22 0.07 -0.02 0.11 -0.04 7.74 7.86 2k11A7 SER 77 H 0.01 0.09 -0.16 -0.55 8.46 7.85 2k11A7 SER 77 HA 0.02 0.13 0.65 -0.75 4.49 4.53 2k11A7 SER 77 HB2 -0.07 0.07 -0.02 -0.04 3.95 3.89 2k11A7 SER 77 HB3 0.01 0.06 -0.01 -0.04 3.93 3.95 2k11A7 SER 78 H -0.44 0.11 0.03 -0.55 8.46 7.60 2k11A7 SER 78 HA -0.55 -0.04 -0.07 -0.75 4.49 3.07 2k11A7 SER 78 HB2 -0.13 0.10 -0.31 -0.04 3.95 3.57 2k11A7 SER 78 HB3 -0.21 0.01 0.05 -0.04 3.93 3.74 2k11A7 MET 79 H -0.08 0.44 -0.36 -0.55 8.47 7.91 2k11A7 MET 79 HA 0.01 0.11 0.80 -0.75 4.52 4.70 2k11A7 MET 79 HB2 0.01 -0.01 -0.05 -0.04 2.15 2.06 2k11A7 MET 79 HB3 0.06 0.04 -0.10 -0.04 2.03 1.99 2k11A7 MET 79 HG2 0.05 -0.06 -0.05 -0.04 2.63 2.52 2k11A7 MET 79 HG3 0.02 0.04 0.03 -0.04 2.56 2.61 2k11A7 MET 79 HE3 0.01 -0.02 -0.16 -0.04 2.10 1.90 2k11A7 HIS 80 H 0.16 0.14 0.05 -0.55 8.41 8.22 2k11A7 HIS 80 HA 0.05 0.02 0.55 -0.75 4.63 4.48 2k11A7 HIS 80 HB2 0.04 0.01 0.09 -0.04 3.26 3.37 2k11A7 HIS 80 HB3 0.12 -0.00 -0.08 -0.04 3.20 3.19 2k11A7 HIS 80 HD2 -0.00 0.01 -0.03 -0.04 6.97 6.91 2k11A7 HIS 80 HE1 -0.02 -0.04 -0.06 -0.04 7.75 7.58 2k11A7 ILE 81 H 0.06 0.69 0.54 -0.55 8.25 8.99 2k11A7 ILE 81 HA 0.05 -0.28 0.65 -0.75 4.18 3.85 2k11A7 ILE 81 HB 0.01 0.33 0.15 -0.04 1.89 2.34 2k11A7 ILE 81 HG12 0.05 0.06 -0.01 -0.04 1.49 1.55 2k11A7 ILE 81 HG13 0.01 0.10 0.16 -0.04 1.21 1.43 2k11A7 ILE 81 HG23 0.11 0.03 -0.07 -0.04 0.93 0.95 2k11A7 ILE 81 HD13 -0.01 -0.01 -0.21 -0.04 0.88 0.61 2k11A7 THR 82 H -0.03 0.32 -0.32 -0.55 8.28 7.70 2k11A7 THR 82 HA -0.00 0.22 0.96 -0.75 4.39 4.81 2k11A7 THR 82 HB -0.08 -0.05 -0.02 -0.04 4.32 4.13 2k11A7 THR 82 HG23 -0.12 0.03 -0.25 -0.04 1.22 0.84 2k11A7 ASP 83 H -0.02 0.52 0.21 -0.55 8.40 8.56 2k11A7 ASP 83 HA -0.06 0.04 0.67 -0.75 4.63 4.53 2k11A7 ASP 83 HB2 -0.02 0.08 0.21 -0.04 2.71 2.93 2k11A7 ASP 83 HB3 -0.03 -0.02 0.16 -0.04 2.70 2.78 2k11A7 CYS 84 H -0.09 0.59 0.32 -0.55 8.50 8.77 2k11A7 CYS 84 HA -0.07 0.20 0.78 -0.75 4.58 4.74 2k11A7 CYS 84 HB2 -0.26 -0.02 -0.02 -0.04 2.97 2.63 2k11A7 CYS 84 HB3 -0.24 -0.06 -0.15 -0.04 2.97 2.47 2k11A7 ARG 85 H -0.01 0.37 0.17 -0.55 8.46 8.44 2k11A7 ARG 85 HA -0.08 0.15 1.11 -0.75 4.34 4.76 2k11A7 ARG 85 HB2 -0.03 -0.01 0.01 -0.04 1.90 1.83 2k11A7 ARG 85 HB3 -0.01 -0.02 0.10 -0.04 1.80 1.84 2k11A7 ARG 85 HG2 0.02 0.21 -0.24 -0.04 1.67 1.61 2k11A7 ARG 85 HG3 -0.01 0.05 0.12 -0.04 1.67 1.80 2k11A7 ARG 85 HD2 -0.01 -0.05 0.00 -0.04 3.22 3.13 2k11A7 ARG 85 HD3 0.00 -0.05 -0.03 -0.04 3.22 3.11 2k11A7 LEU 86 H 0.02 0.50 0.28 -0.55 8.37 8.63 2k11A7 LEU 86 HA 0.31 -0.05 0.40 -0.75 4.35 4.26 2k11A7 LEU 86 HB2 0.09 0.28 0.36 -0.04 1.64 2.33 2k11A7 LEU 86 HB3 0.09 0.05 0.07 -0.04 1.64 1.82 2k11A7 LEU 86 HG 0.45 0.16 0.02 -0.04 1.64 2.23 2k11A7 LEU 86 HD13 0.12 -0.06 0.01 -0.04 0.93 0.96 2k11A7 LEU 86 HD23 0.08 0.02 -0.24 -0.04 0.89 0.71 2k11A7 THR 87 H 0.07 0.36 0.28 -0.55 8.28 8.43 2k11A7 THR 87 HA 0.03 0.10 0.39 -0.75 4.39 4.15 2k11A7 THR 87 HB 0.00 -0.17 -0.01 -0.04 4.32 4.10 2k11A7 THR 87 HG23 0.01 0.02 -0.02 -0.04 1.22 1.19 2k11A7 ASN 88 H 0.01 0.14 0.10 -0.55 8.53 8.23 2k11A7 ASN 88 HA 0.01 0.21 0.55 -0.75 4.76 4.77 2k11A7 ASN 88 HB2 0.01 -0.03 0.12 -0.04 2.88 2.93 2k11A7 ASN 88 HB3 0.01 0.01 0.20 -0.04 2.79 2.96 2k11A7 ASN 88 HD21 0.01 -0.04 0.04 -0.04 7.03 6.99 2k11A7 ASN 88 HD22 0.01 0.02 -0.00 -0.04 7.74 7.72 2k11A7 GLY 89 H 0.01 0.05 -0.94 -0.55 8.43 7.00 2k11A7 GLY 89 HA2 0.00 0.13 0.40 -0.51 4.01 4.03 2k11A7 GLY 89 HA3 -0.00 0.00 0.29 -0.51 4.01 3.79 2k11A7 SER 90 H 0.01 0.33 -0.12 -0.55 8.46 8.13 2k11A7 SER 90 HA -0.03 0.06 0.75 -0.75 4.49 4.52 2k11A7 SER 90 HB2 -0.08 -0.01 -0.28 -0.04 3.95 3.54 2k11A7 SER 90 HB3 -0.06 -0.07 -0.02 -0.04 3.93 3.73 2k11A7 ARG 91 H -0.02 0.10 0.10 -0.55 8.46 8.09 2k11A7 ARG 91 HA 0.05 0.18 0.81 -0.75 4.34 4.63 2k11A7 ARG 91 HB2 0.03 -0.03 -0.22 -0.04 1.90 1.64 2k11A7 ARG 91 HB3 0.03 0.01 -0.06 -0.04 1.80 1.74 2k11A7 ARG 91 HG2 0.04 -0.03 0.00 -0.04 1.67 1.65 2k11A7 ARG 91 HG3 0.09 0.05 0.06 -0.04 1.67 1.82 2k11A7 ARG 91 HD2 0.09 -0.09 0.20 -0.04 3.22 3.37 2k11A7 ARG 91 HD3 0.05 0.09 0.09 -0.04 3.22 3.42 2k11A7 TYR 92 H 0.16 0.08 0.09 -0.55 8.29 8.06 2k11A7 TYR 92 HA -0.02 0.03 -0.04 -0.75 4.56 3.78 2k11A7 TYR 92 HB2 0.01 -0.09 0.07 -0.04 3.06 3.01 2k11A7 TYR 92 HB3 0.00 0.00 0.07 -0.04 2.98 3.02 2k11A7 TYR 92 HD2 0.00 -0.00 -0.36 -0.04 7.15 6.75 2k11A7 TYR 92 HE2 -0.00 -0.02 -0.10 -0.04 6.85 6.68 2k11A7 PRO 93 HA -1.50 0.08 0.26 -0.51 4.44 2.77 2k11A7 PRO 93 HB2 -0.36 0.00 -0.04 -0.04 2.28 1.85 2k11A7 PRO 93 HB3 -0.74 0.03 0.08 -0.04 2.02 1.35 2k11A7 PRO 93 HG2 -0.19 -0.00 0.08 -0.04 2.03 1.88 2k11A7 PRO 93 HG3 -0.20 0.03 0.09 -0.04 2.03 1.90 2k11A7 PRO 93 HD2 -0.11 0.12 0.33 -0.04 3.68 3.98 2k11A7 PRO 93 HD3 -0.15 0.08 0.21 -0.04 3.65 3.74 2k11A7 ASN 94 H -0.14 0.21 0.03 -0.55 8.53 8.08 2k11A7 ASN 94 HA -0.14 -0.10 0.39 -0.75 4.76 4.16 2k11A7 ASN 94 HB2 -0.06 -0.25 0.21 -0.04 2.88 2.74 2k11A7 ASN 94 HB3 -0.09 -0.07 0.13 -0.04 2.79 2.72 2k11A7 ASN 94 HD21 -0.09 -0.05 0.05 -0.04 7.03 6.89 2k11A7 ASN 94 HD22 -0.07 0.01 0.04 -0.04 7.74 7.68 2k11A7 CYS 95 H -0.20 0.09 0.15 -0.55 8.50 7.99 2k11A7 CYS 95 HA -0.22 0.26 0.63 -0.75 4.58 4.50 2k11A7 CYS 95 HB2 -0.25 -0.00 0.08 -0.04 2.97 2.75 2k11A7 CYS 95 HB3 -0.68 0.01 0.14 -0.04 2.97 2.40 2k11A7 ALA 96 H -0.23 0.02 -0.16 -0.55 8.40 7.48 2k11A7 ALA 96 HA -0.26 -0.07 0.39 -0.75 4.34 3.65 2k11A7 ALA 96 HB3 -0.10 0.01 0.09 -0.04 1.41 1.37 2k11A7 TYR 97 H -0.29 -0.04 0.29 -0.55 8.29 7.70 2k11A7 TYR 97 HA -0.03 0.11 0.58 -0.75 4.56 4.47 2k11A7 TYR 97 HB2 -0.07 -0.19 -0.21 -0.04 3.06 2.55 2k11A7 TYR 97 HB3 -0.05 -0.11 -0.34 -0.04 2.98 2.43 2k11A7 TYR 97 HD2 -0.07 -0.14 -0.46 -0.04 7.15 6.44 2k11A7 TYR 97 HE2 -0.03 0.10 -0.11 -0.04 6.85 6.77 2k11A7 ARG 98 H 0.11 0.38 0.07 -0.55 8.46 8.47 2k11A7 ARG 98 HA 0.03 0.14 0.92 -0.75 4.34 4.68 2k11A7 ARG 98 HB2 0.04 0.29 0.09 -0.04 1.90 2.27 2k11A7 ARG 98 HB3 0.02 -0.07 0.12 -0.04 1.80 1.82 2k11A7 ARG 98 HG2 0.01 0.04 -0.01 -0.04 1.67 1.67 2k11A7 ARG 98 HG3 0.02 -0.06 -0.03 -0.04 1.67 1.56 2k11A7 ARG 98 HD2 0.01 -0.03 -0.03 -0.04 3.22 3.13 2k11A7 ARG 98 HD3 0.01 -0.01 -0.05 -0.04 3.22 3.13 2k11A7 THR 99 H 0.03 0.21 0.05 -0.55 8.28 8.02 2k11A7 THR 99 HA -0.01 0.30 0.66 -0.75 4.39 4.59 2k11A7 THR 99 HB 0.03 0.18 0.05 -0.04 4.32 4.54 2k11A7 THR 99 HG23 -0.00 -0.02 -0.23 -0.04 1.22 0.93 2k11A7 SER 100 H -0.02 0.59 0.32 -0.55 8.46 8.81 2k11A7 SER 100 HA -0.00 0.23 0.99 -0.75 4.49 4.96 2k11A7 SER 100 HB2 -0.01 0.05 0.06 -0.04 3.95 4.02 2k11A7 SER 100 HB3 -0.01 -0.08 0.12 -0.04 3.93 3.92 2k11A7 PRO 101 HA 0.04 0.04 0.60 -0.51 4.44 4.61 2k11A7 PRO 101 HB2 0.03 -0.03 0.03 -0.04 2.28 2.27 2k11A7 PRO 101 HB3 0.01 -0.12 0.06 -0.04 2.02 1.94 2k11A7 PRO 101 HG2 0.01 -0.00 0.14 -0.04 2.03 2.13 2k11A7 PRO 101 HG3 -0.00 -0.02 -0.08 -0.04 2.03 1.89 2k11A7 PRO 101 HD2 -0.00 0.06 0.30 -0.04 3.68 4.00 2k11A7 PRO 101 HD3 -0.00 0.45 0.11 -0.04 3.65 4.17 2k11A7 LYS 102 H 0.02 0.52 0.47 -0.55 8.42 8.88 2k11A7 LYS 102 HA -0.08 0.05 0.55 -0.75 4.32 4.08 2k11A7 LYS 102 HB2 -0.02 0.02 -0.12 -0.04 1.87 1.71 2k11A7 LYS 102 HB3 -0.04 -0.03 -0.02 -0.04 1.79 1.66 2k11A7 LYS 102 HG2 -0.02 0.03 0.20 -0.04 1.46 1.62 2k11A7 LYS 102 HG3 -0.01 0.02 -0.54 -0.04 1.46 0.89 2k11A7 LYS 102 HD2 -0.01 -0.02 -0.09 -0.04 1.69 1.53 2k11A7 LYS 102 HD3 -0.01 -0.03 -0.02 -0.04 1.68 1.58 2k11A7 LYS 102 HE2 -0.01 0.05 -0.03 -0.04 2.99 2.97 2k11A7 LYS 102 HE3 -0.00 -0.02 -0.06 -0.04 2.99 2.87 2k11A7 GLU 103 H -0.18 0.22 0.11 -0.55 8.60 8.21 2k11A7 GLU 103 HA -0.20 0.19 0.97 -0.75 4.29 4.50 2k11A7 GLU 103 HB2 -0.26 -0.01 -0.27 -0.04 2.09 1.51 2k11A7 GLU 103 HB3 -1.56 -0.05 -0.06 -0.04 1.99 0.28 2k11A7 GLU 103 HG2 -0.39 -0.03 0.05 -0.04 2.34 1.92 2k11A7 GLU 103 HG3 -0.17 0.04 0.14 -0.04 2.34 2.31 2k11A7 ARG 104 H -0.04 0.55 0.17 -0.55 8.46 8.58 2k11A7 ARG 104 HA -0.04 0.04 0.61 -0.75 4.34 4.20 2k11A7 ARG 104 HB2 0.01 -0.12 -0.26 -0.04 1.90 1.48 2k11A7 ARG 104 HB3 0.06 0.42 0.05 -0.04 1.80 2.29 2k11A7 ARG 104 HG2 0.05 -0.06 0.19 -0.04 1.67 1.82 2k11A7 ARG 104 HG3 0.14 -0.06 0.12 -0.04 1.67 1.83 2k11A7 ARG 104 HD2 0.04 -0.02 0.15 -0.04 3.22 3.35 2k11A7 ARG 104 HD3 0.01 -0.03 0.33 -0.04 3.22 3.48 2k11A7 HIS 105 H 0.18 0.15 -0.13 -0.55 8.41 8.07 2k11A7 HIS 105 HA 0.03 0.11 0.21 -0.75 4.63 4.22 2k11A7 HIS 105 HB2 0.02 -0.08 -0.31 -0.04 3.26 2.85 2k11A7 HIS 105 HB3 0.01 0.05 -0.07 -0.04 3.20 3.15 2k11A7 HIS 105 HD2 0.01 0.39 -0.45 -0.04 6.97 6.88 2k11A7 HIS 105 HE1 0.01 0.03 0.02 -0.04 7.75 7.77 2k11A7 ILE 106 H 0.12 0.19 0.24 -0.55 8.25 8.25 2k11A7 ILE 106 HA 0.12 0.04 0.75 -0.75 4.18 4.34 2k11A7 ILE 106 HB -0.04 0.01 -0.07 -0.04 1.89 1.74 2k11A7 ILE 106 HG12 0.11 0.24 -0.22 -0.04 1.49 1.58 2k11A7 ILE 106 HG13 0.05 -0.15 0.02 -0.04 1.21 1.10 2k11A7 ILE 106 HG23 0.37 0.08 0.04 -0.04 0.93 1.38 2k11A7 ILE 106 HD13 0.09 -0.00 -0.09 -0.04 0.88 0.83 2k11A7 ILE 107 H -0.03 0.35 0.23 -0.55 8.25 8.25 2k11A7 ILE 107 HA -0.07 0.42 1.23 -0.75 4.18 5.01 2k11A7 ILE 107 HB -0.01 -0.16 0.15 -0.04 1.89 1.83 2k11A7 ILE 107 HG12 -0.00 0.02 -0.14 -0.04 1.49 1.32 2k11A7 ILE 107 HG13 0.02 -0.20 -0.57 -0.04 1.21 0.42 2k11A7 ILE 107 HG23 -0.04 0.01 -0.16 -0.04 0.93 0.70 2k11A7 ILE 107 HD13 0.03 -0.04 -0.09 -0.04 0.88 0.75 2k11A7 VAL 108 H -0.10 0.59 0.35 -0.55 8.24 8.53 2k11A7 VAL 108 HA -0.18 0.07 0.98 -0.75 4.13 4.24 2k11A7 VAL 108 HB -0.34 -0.01 0.00 -0.04 2.12 1.74 2k11A7 VAL 108 HG13 -0.57 0.06 -0.05 -0.04 0.97 0.37 2k11A7 VAL 108 HG23 -0.19 -0.01 -0.10 -0.04 0.95 0.62 2k11A7 ALA 109 H 0.01 0.43 0.12 -0.55 8.40 8.42 2k11A7 ALA 109 HA -0.02 0.35 1.10 -0.75 4.34 5.01 2k11A7 ALA 109 HB3 -0.29 -0.03 -0.03 -0.04 1.41 1.02 2k11A7 CYS 110 H 0.05 0.29 0.10 -0.55 8.50 8.40 2k11A7 CYS 110 HA -0.36 0.05 0.70 -0.75 4.58 4.22 2k11A7 CYS 110 HB2 -1.10 0.04 -0.26 -0.04 2.97 1.61 2k11A7 CYS 110 HB3 -0.51 -0.18 -0.72 -0.04 2.97 1.52 2k11A7 GLU 111 H -0.31 0.59 0.38 -0.55 8.60 8.72 2k11A7 GLU 111 HA -0.17 0.12 0.51 -0.75 4.29 4.00 2k11A7 GLU 111 HB2 -0.11 0.05 -0.42 -0.04 2.09 1.56 2k11A7 GLU 111 HB3 -0.05 -0.04 -0.05 -0.04 1.99 1.82 2k11A7 GLU 111 HG2 0.07 -0.16 0.19 -0.04 2.34 2.41 2k11A7 GLU 111 HG3 0.02 0.11 0.12 -0.04 2.34 2.55 2k11A7 GLY 112 H 0.10 0.10 0.15 -0.55 8.43 8.24 2k11A7 GLY 112 HA2 0.06 0.01 0.34 -0.51 4.01 3.91 2k11A7 GLY 112 HA3 0.04 0.08 0.63 -0.51 4.01 4.24 2k11A7 SER 113 H 0.05 0.15 0.16 -0.55 8.46 8.28 2k11A7 SER 113 HA 0.11 -0.06 0.52 -0.75 4.49 4.32 2k11A7 SER 113 HB2 0.05 0.05 -0.19 -0.04 3.95 3.82 2k11A7 SER 113 HB3 0.04 -0.03 0.06 -0.04 3.93 3.96 2k11A7 PRO 114 HA 0.09 0.09 0.29 -0.51 4.44 4.40 2k11A7 PRO 114 HB2 0.15 0.08 -0.04 -0.04 2.28 2.42 2k11A7 PRO 114 HB3 0.06 0.04 0.07 -0.04 2.02 2.15 2k11A7 PRO 114 HG2 0.08 0.02 -0.13 -0.04 2.03 1.95 2k11A7 PRO 114 HG3 0.05 0.04 0.02 -0.04 2.03 2.10 2k11A7 PRO 114 HD2 0.05 0.08 0.27 -0.04 3.68 4.03 2k11A7 PRO 114 HD3 0.04 0.09 0.18 -0.04 3.65 3.93 2k11A7 TYR 115 H 0.31 0.12 0.02 -0.55 8.29 8.19 2k11A7 TYR 115 HA 0.02 0.14 0.29 -0.75 4.56 4.25 2k11A7 TYR 115 HB2 0.30 -0.04 0.10 -0.04 3.06 3.37 2k11A7 TYR 115 HB3 0.12 0.03 0.05 -0.04 2.98 3.14 2k11A7 TYR 115 HD2 -0.09 0.10 -0.14 -0.04 7.15 6.98 2k11A7 TYR 115 HE2 0.01 0.00 -0.01 -0.04 6.85 6.80 2k11A7 VAL 116 H -0.11 0.42 0.22 -0.55 8.24 8.22 2k11A7 VAL 116 HA -0.16 0.20 0.80 -0.75 4.13 4.21 2k11A7 VAL 116 HB -0.03 0.01 -0.03 -0.04 2.12 2.02 2k11A7 VAL 116 HG13 0.04 -0.00 -0.42 -0.04 0.97 0.55 2k11A7 VAL 116 HG23 -0.03 0.03 -0.14 -0.04 0.95 0.77 2k11A7 PRO 117 HA -0.45 0.07 0.21 -0.51 4.44 3.75 2k11A7 PRO 117 HB2 -1.03 0.04 -0.05 -0.04 2.28 1.19 2k11A7 PRO 117 HB3 -0.35 0.04 -0.08 -0.04 2.02 1.59 2k11A7 PRO 117 HG2 0.08 0.02 0.07 -0.04 2.03 2.15 2k11A7 PRO 117 HG3 -0.03 0.01 -0.09 -0.04 2.03 1.89 2k11A7 PRO 117 HD2 -0.08 0.07 0.12 -0.04 3.68 3.76 2k11A7 PRO 117 HD3 -0.21 0.19 0.04 -0.04 3.65 3.63 2k11A7 VAL 118 H -0.40 0.51 0.34 -0.55 8.24 8.14 2k11A7 VAL 118 HA -0.15 0.15 0.88 -0.75 4.13 4.26 2k11A7 VAL 118 HB -0.01 -0.05 0.14 -0.04 2.12 2.16 2k11A7 VAL 118 HG13 -0.07 0.01 -0.06 -0.04 0.97 0.80 2k11A7 VAL 118 HG23 -0.10 0.06 0.02 -0.04 0.95 0.89 2k11A7 HIS 119 H -0.88 0.12 -0.07 -0.55 8.41 7.03 2k11A7 HIS 119 HA 0.31 0.12 0.49 -0.75 4.63 4.80 2k11A7 HIS 119 HB2 0.04 0.13 0.15 -0.04 3.26 3.54 2k11A7 HIS 119 HB3 -0.10 0.01 -0.17 -0.04 3.20 2.91 2k11A7 HIS 119 HD2 0.05 0.02 0.02 -0.04 6.97 7.01 2k11A7 HIS 119 HE1 -0.00 -0.09 -0.38 -0.04 7.75 7.24 2k11A7 PHE 120 H -0.21 0.25 0.18 -0.55 8.34 8.00 2k11A7 PHE 120 HA -0.01 0.13 1.07 -0.75 4.62 5.05 2k11A7 PHE 120 HB2 -0.86 -0.01 0.01 -0.04 3.15 2.24 2k11A7 PHE 120 HB3 -0.49 0.06 0.00 -0.04 3.06 2.58 2k11A7 PHE 120 HD2 -0.28 -0.01 -0.20 -0.04 7.28 6.75 2k11A7 PHE 120 HE2 -0.03 -0.08 -0.17 -0.04 7.38 7.06 2k11A7 PHE 120 HZ -0.01 0.00 -0.09 -0.04 7.32 7.18 2k11A7 ASP 121 H -0.11 0.54 0.33 -0.55 8.40 8.61 2k11A7 ASP 121 HA 0.15 0.15 0.83 -0.75 4.63 5.00 2k11A7 ASP 121 HB2 0.05 0.13 0.02 -0.04 2.71 2.87 2k11A7 ASP 121 HB3 0.08 0.02 0.05 -0.04 2.70 2.81 2k11A7 ALA 122 H 0.13 0.25 0.27 -0.55 8.40 8.50 2k11A7 ALA 122 HA 0.18 0.09 0.44 -0.75 4.34 4.29 2k11A7 ALA 122 HB3 0.07 0.06 -0.04 -0.04 1.41 1.46 2k11A7 SER 123 H 0.12 0.16 0.13 -0.55 8.46 8.32 2k11A7 SER 123 HA 0.18 -0.01 0.76 -0.75 4.49 4.65 2k11A7 SER 123 HB2 0.08 0.21 0.03 -0.04 3.95 4.23 2k11A7 SER 123 HB3 0.12 -0.03 0.09 -0.04 3.93 4.07 2k11A7 VAL 124 H 0.11 0.25 -0.24 -0.55 8.24 7.81 2k11A7 VAL 124 HA 0.04 0.17 0.64 -0.75 4.13 4.23 2k11A7 VAL 124 HB 0.02 0.02 -0.05 -0.04 2.12 2.07 2k11A7 VAL 124 HG13 -0.00 0.00 -0.01 -0.04 0.97 0.92 2k11A7 VAL 124 HG23 0.09 -0.04 -0.29 -0.04 0.95 0.67 2k11A7 GLU 125 H 0.01 0.09 0.14 -0.55 8.60 8.30 2k11A7 GLU 125 HA 0.06 0.22 0.82 -0.75 4.29 4.64 2k11A7 GLU 125 HB2 0.02 0.03 0.04 -0.04 2.09 2.13 2k11A7 GLU 125 HB3 0.01 -0.02 0.05 -0.04 1.99 1.98 2k11A7 GLU 125 HG2 0.03 -0.01 0.02 -0.04 2.34 2.34 2k11A7 GLU 125 HG3 0.02 0.04 0.03 -0.04 2.34 2.39 2k11A7 ASP 126 H -0.07 0.08 0.15 -0.55 8.40 8.02 2k11A7 ASP 126 HA 0.00 0.18 0.70 -0.75 4.63 4.76 2k11A7 ASP 126 HB2 -0.02 0.07 -0.18 -0.04 2.71 2.55 2k11A7 ASP 126 HB3 -0.10 0.01 -0.04 -0.04 2.70 2.53 2k11A7 SER 127 H -0.41 0.17 0.04 -0.55 8.46 7.70 2k11A7 SER 127 HA -0.68 0.17 0.15 -0.75 4.49 3.38 2k11A7 SER 127 HB2 0.03 -0.05 0.11 -0.04 3.95 4.01 2k11A7 SER 127 HB3 -0.06 -0.01 0.08 -0.04 3.93 3.90