============================================================================= 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 -8.052 -6.251 -15.426 -99.200 -91.000 HIS 12 0.900 -9.371 -10.629 -14.560 -99.200 -91.000 TYR 25 0.840 -1.082 -21.389 -17.679 -99.200 -91.000 PHE 46 1.000 -4.075 -16.989 -15.362 -99.200 -91.000 HIS 48 0.900 -0.601 -16.905 -22.073 -99.200 -91.000 PHE 59 1.000 -7.062 5.425 -22.815 -99.200 -91.000 TYR 73 0.840 -14.244 1.711 -21.581 -99.200 -91.000 HIS 80 0.900 -1.372 -13.682 -28.987 -99.200 -91.000 TYR 92 0.840 -12.857 -25.531 -0.974 -99.200 -91.000 TYR 97 0.840 -9.738 -23.477 -11.431 -99.200 -91.000 HIS 105 0.900 -11.109 -8.539 -31.488 -99.200 -91.000 TYR 115 0.840 -11.482 5.741 -18.394 -99.200 -91.000 HIS 119 0.900 -15.100 -6.459 -14.530 -99.200 -91.000 PHE 120 1.000 -10.491 -10.248 -19.187 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2k11A12 LYS 1 HA 0.01 -0.09 0.24 -0.75 4.32 3.72 2k11A12 LYS 1 HB2 0.01 0.03 -0.02 -0.04 1.87 1.85 2k11A12 LYS 1 HB3 0.01 -0.02 0.06 -0.04 1.79 1.80 2k11A12 LYS 1 HG2 0.01 -0.01 0.14 -0.04 1.46 1.56 2k11A12 LYS 1 HG3 0.01 -0.02 0.02 -0.04 1.46 1.44 2k11A12 LYS 1 HD2 0.01 -0.01 0.02 -0.04 1.69 1.67 2k11A12 LYS 1 HD3 0.01 0.00 0.04 -0.04 1.68 1.68 2k11A12 LYS 1 HE2 0.01 0.00 0.01 -0.04 2.99 2.97 2k11A12 LYS 1 HE3 0.01 -0.00 0.02 -0.04 2.99 2.98 2k11A12 GLU 2 H 0.01 0.06 0.11 -0.55 8.60 8.24 2k11A12 GLU 2 HA 0.02 0.16 0.70 -0.75 4.29 4.41 2k11A12 GLU 2 HB2 0.01 0.02 0.10 -0.04 2.09 2.18 2k11A12 GLU 2 HB3 0.01 -0.02 -0.01 -0.04 1.99 1.93 2k11A12 GLU 2 HG2 0.02 -0.09 0.18 -0.04 2.34 2.41 2k11A12 GLU 2 HG3 0.01 0.03 0.04 -0.04 2.34 2.39 2k11A12 SER 3 H 0.02 0.27 0.23 -0.55 8.46 8.43 2k11A12 SER 3 HA 0.02 0.14 0.53 -0.75 4.49 4.43 2k11A12 SER 3 HB2 0.03 0.17 -0.41 -0.04 3.95 3.69 2k11A12 SER 3 HB3 0.03 -0.15 -0.11 -0.04 3.93 3.66 2k11A12 ARG 4 H 0.03 0.20 0.17 -0.55 8.46 8.31 2k11A12 ARG 4 HA 0.04 0.18 0.62 -0.75 4.34 4.42 2k11A12 ARG 4 HB2 0.03 0.05 0.15 -0.04 1.90 2.08 2k11A12 ARG 4 HB3 0.03 -0.03 0.19 -0.04 1.80 1.94 2k11A12 ARG 4 HG2 0.02 0.03 0.00 -0.04 1.67 1.69 2k11A12 ARG 4 HG3 0.04 0.01 -0.12 -0.04 1.67 1.57 2k11A12 ARG 4 HD2 0.04 0.05 0.03 -0.04 3.22 3.29 2k11A12 ARG 4 HD3 0.03 -0.02 0.08 -0.04 3.22 3.28 2k11A12 ALA 5 H 0.04 0.15 0.08 -0.55 8.40 8.12 2k11A12 ALA 5 HA 0.08 0.11 0.30 -0.75 4.34 4.08 2k11A12 ALA 5 HB3 0.05 0.04 -0.02 -0.04 1.41 1.44 2k11A12 LYS 6 H 0.06 -0.03 -1.21 -0.55 8.42 6.68 2k11A12 LYS 6 HA 0.06 0.03 0.36 -0.75 4.32 4.01 2k11A12 LYS 6 HB2 0.04 0.32 0.09 -0.04 1.87 2.28 2k11A12 LYS 6 HB3 0.02 0.03 -0.01 -0.04 1.79 1.80 2k11A12 LYS 6 HG2 0.03 -0.01 -0.01 -0.04 1.46 1.43 2k11A12 LYS 6 HG3 0.03 -0.11 -0.08 -0.04 1.46 1.26 2k11A12 LYS 6 HD2 0.02 -0.16 0.13 -0.04 1.69 1.64 2k11A12 LYS 6 HD3 0.02 0.02 0.05 -0.04 1.68 1.73 2k11A12 LYS 6 HE2 0.02 -0.07 -0.01 -0.04 2.99 2.89 2k11A12 LYS 6 HE3 0.02 0.34 0.08 -0.04 2.99 3.39 2k11A12 LYS 7 H 0.06 0.53 0.05 -0.55 8.42 8.51 2k11A12 LYS 7 HA 0.03 0.06 0.37 -0.75 4.32 4.02 2k11A12 LYS 7 HB2 0.07 0.14 0.21 -0.04 1.87 2.25 2k11A12 LYS 7 HB3 0.08 0.02 -0.04 -0.04 1.79 1.81 2k11A12 LYS 7 HG2 0.04 -0.01 0.06 -0.04 1.46 1.51 2k11A12 LYS 7 HG3 0.02 0.03 0.08 -0.04 1.46 1.56 2k11A12 LYS 7 HD2 0.03 -0.08 0.10 -0.04 1.69 1.70 2k11A12 LYS 7 HD3 0.03 -0.01 0.14 -0.04 1.68 1.81 2k11A12 LYS 7 HE2 0.02 -0.03 0.04 -0.04 2.99 2.98 2k11A12 LYS 7 HE3 0.02 0.03 0.04 -0.04 2.99 3.03 2k11A12 PHE 8 H 0.22 0.21 -0.43 -0.55 8.34 7.79 2k11A12 PHE 8 HA 0.11 0.06 0.38 -0.75 4.62 4.42 2k11A12 PHE 8 HB2 0.10 0.01 -0.16 -0.04 3.15 3.06 2k11A12 PHE 8 HB3 0.06 0.26 0.16 -0.04 3.06 3.50 2k11A12 PHE 8 HD2 0.15 0.04 -0.21 -0.04 7.28 7.22 2k11A12 PHE 8 HE2 -0.07 -0.05 -0.46 -0.04 7.38 6.76 2k11A12 PHE 8 HZ -0.08 -0.02 -0.16 -0.04 7.32 7.03 2k11A12 GLN 9 H 0.10 0.38 -0.25 -0.55 8.47 8.15 2k11A12 GLN 9 HA -0.13 -0.06 0.56 -0.75 4.36 3.98 2k11A12 GLN 9 HB2 0.02 0.20 0.30 -0.04 2.15 2.64 2k11A12 GLN 9 HB3 -0.03 0.01 0.03 -0.04 2.02 1.98 2k11A12 GLN 9 HG2 0.06 -0.04 -0.00 -0.04 2.40 2.37 2k11A12 GLN 9 HG3 0.03 -0.09 0.06 -0.04 2.39 2.34 2k11A12 GLN 9 HE21 0.13 -0.16 -0.28 -0.04 6.97 6.62 2k11A12 GLN 9 HE22 0.27 0.04 -0.01 -0.04 7.69 7.94 2k11A12 ARG 10 H -0.06 0.49 0.01 -0.55 8.46 8.35 2k11A12 ARG 10 HA -0.15 0.13 0.45 -0.75 4.34 4.02 2k11A12 ARG 10 HB2 -0.05 0.03 0.07 -0.04 1.90 1.91 2k11A12 ARG 10 HB3 -0.07 0.04 0.15 -0.04 1.80 1.89 2k11A12 ARG 10 HG2 -0.06 -0.01 -0.01 -0.04 1.67 1.55 2k11A12 ARG 10 HG3 -0.03 -0.04 0.01 -0.04 1.67 1.58 2k11A12 ARG 10 HD2 -0.03 0.06 0.03 -0.04 3.22 3.24 2k11A12 ARG 10 HD3 -0.04 -0.02 0.01 -0.04 3.22 3.13 2k11A12 GLN 11 H -0.24 -0.01 -1.26 -0.55 8.47 6.41 2k11A12 GLN 11 HA -0.25 0.19 0.76 -0.75 4.36 4.30 2k11A12 GLN 11 HB2 -0.20 0.15 0.20 -0.04 2.15 2.26 2k11A12 GLN 11 HB3 -0.99 -0.10 0.02 -0.04 2.02 0.92 2k11A12 GLN 11 HG2 -0.25 0.02 0.06 -0.04 2.40 2.19 2k11A12 GLN 11 HG3 -0.10 0.07 -0.02 -0.04 2.39 2.30 2k11A12 GLN 11 HE21 0.15 0.03 -0.11 -0.04 6.97 7.00 2k11A12 GLN 11 HE22 0.23 -0.07 0.01 -0.04 7.69 7.82 2k11A12 HIS 12 H -0.44 0.28 0.11 -0.55 8.41 7.82 2k11A12 HIS 12 HA -0.26 0.17 0.84 -0.75 4.63 4.63 2k11A12 HIS 12 HB2 -0.34 -0.06 -0.01 -0.04 3.26 2.81 2k11A12 HIS 12 HB3 -0.55 0.36 0.12 -0.04 3.20 3.09 2k11A12 HIS 12 HD2 -0.31 -0.07 -0.02 -0.04 6.97 6.53 2k11A12 HIS 12 HE1 0.21 -0.05 0.02 -0.04 7.75 7.88 2k11A12 MET 13 H -0.35 0.15 0.23 -0.55 8.47 7.96 2k11A12 MET 13 HA -0.17 -0.05 0.56 -0.75 4.52 4.10 2k11A12 MET 13 HB2 -0.17 0.17 0.44 -0.04 2.15 2.55 2k11A12 MET 13 HB3 -0.09 -0.11 0.12 -0.04 2.03 1.91 2k11A12 MET 13 HG2 -0.26 -0.00 0.08 -0.04 2.63 2.40 2k11A12 MET 13 HG3 -0.02 -0.03 0.05 -0.04 2.56 2.51 2k11A12 MET 13 HE3 0.02 -0.06 -0.14 -0.04 2.10 1.88 2k11A12 ASP 14 H -0.34 0.31 0.45 -0.55 8.40 8.27 2k11A12 ASP 14 HA -0.30 0.21 0.86 -0.75 4.63 4.65 2k11A12 ASP 14 HB2 -0.43 -0.03 0.09 -0.04 2.71 2.30 2k11A12 ASP 14 HB3 -1.48 0.09 -0.09 -0.04 2.70 1.18 2k11A12 SER 15 H -0.12 0.05 -0.08 -0.55 8.46 7.76 2k11A12 SER 15 HA 0.03 0.01 0.26 -0.75 4.49 4.03 2k11A12 SER 15 HB2 0.03 0.03 -0.27 -0.04 3.95 3.70 2k11A12 SER 15 HB3 0.01 0.14 -0.38 -0.04 3.93 3.65 2k11A12 ASP 16 H -0.04 -0.06 -0.80 -0.55 8.40 6.95 2k11A12 ASP 16 HA 0.02 -0.06 0.28 -0.75 4.63 4.12 2k11A12 ASP 16 HB2 -0.03 -0.03 0.01 -0.04 2.71 2.61 2k11A12 ASP 16 HB3 0.01 0.02 -0.04 -0.04 2.70 2.64 2k11A12 SER 17 H 0.06 0.52 -0.12 -0.55 8.46 8.36 2k11A12 SER 17 HA 0.12 -0.01 0.49 -0.75 4.49 4.34 2k11A12 SER 17 HB2 0.28 0.07 0.01 -0.04 3.95 4.27 2k11A12 SER 17 HB3 0.39 -0.04 0.12 -0.04 3.93 4.36 2k11A12 SER 18 H 0.18 0.03 0.15 -0.55 8.46 8.28 2k11A12 SER 18 HA 0.07 0.26 0.88 -0.75 4.49 4.95 2k11A12 SER 18 HB2 0.05 -0.08 0.10 -0.04 3.95 3.98 2k11A12 SER 18 HB3 -0.02 0.05 0.02 -0.04 3.93 3.94 2k11A12 PRO 19 HA -1.01 0.06 0.29 -0.51 4.44 3.27 2k11A12 PRO 19 HB2 -0.27 -0.10 0.13 -0.04 2.28 1.99 2k11A12 PRO 19 HB3 -0.42 0.05 0.08 -0.04 2.02 1.69 2k11A12 PRO 19 HG2 -0.16 0.03 -0.04 -0.04 2.03 1.82 2k11A12 PRO 19 HG3 -0.19 0.05 0.06 -0.04 2.03 1.90 2k11A12 PRO 19 HD2 -0.08 0.09 0.17 -0.04 3.68 3.82 2k11A12 PRO 19 HD3 -0.11 0.22 0.19 -0.04 3.65 3.90 2k11A12 SER 20 H -0.24 0.11 0.09 -0.55 8.46 7.87 2k11A12 SER 20 HA -0.11 0.02 0.29 -0.75 4.49 3.94 2k11A12 SER 20 HB2 -0.09 -0.04 -0.12 -0.04 3.95 3.66 2k11A12 SER 20 HB3 -0.08 0.29 0.12 -0.04 3.93 4.23 2k11A12 SER 21 H -0.18 0.06 -0.10 -0.55 8.46 7.70 2k11A12 SER 21 HA -0.11 0.11 0.83 -0.75 4.49 4.57 2k11A12 SER 21 HB2 -0.61 -0.04 -0.10 -0.04 3.95 3.16 2k11A12 SER 21 HB3 -0.62 0.16 -0.13 -0.04 3.93 3.29 2k11A12 SER 22 H -0.02 0.06 0.16 -0.55 8.46 8.11 2k11A12 SER 22 HA -0.02 0.40 1.03 -0.75 4.49 5.14 2k11A12 SER 22 HB2 -0.02 0.00 -0.05 -0.04 3.95 3.84 2k11A12 SER 22 HB3 -0.01 -0.06 0.09 -0.04 3.93 3.91 2k11A12 SER 23 H 0.03 -0.05 0.20 -0.55 8.46 8.09 2k11A12 SER 23 HA 0.02 0.19 0.46 -0.75 4.49 4.40 2k11A12 SER 23 HB2 0.05 0.03 0.19 -0.04 3.95 4.18 2k11A12 SER 23 HB3 0.04 -0.08 0.17 -0.04 3.93 4.02 2k11A12 THR 24 H 0.02 0.20 0.14 -0.55 8.28 8.10 2k11A12 THR 24 HA 0.03 0.17 0.43 -0.75 4.39 4.26 2k11A12 THR 24 HB -0.03 -0.05 0.20 -0.04 4.32 4.39 2k11A12 THR 24 HG23 -0.02 0.03 0.10 -0.04 1.22 1.30 2k11A12 TYR 25 H 0.15 0.13 -1.59 -0.55 8.29 6.43 2k11A12 TYR 25 HA -0.01 0.03 0.20 -0.75 4.56 4.03 2k11A12 TYR 25 HB2 0.01 -0.01 0.01 -0.04 3.06 3.03 2k11A12 TYR 25 HB3 0.00 0.09 -0.13 -0.04 2.98 2.91 2k11A12 TYR 25 HD2 -0.02 0.01 -0.42 -0.04 7.15 6.68 2k11A12 TYR 25 HE2 -0.03 0.02 -0.09 -0.04 6.85 6.71 2k11A12 CYS 26 H 0.14 0.05 -1.00 -0.55 8.50 7.15 2k11A12 CYS 26 HA -0.13 0.11 0.51 -0.75 4.58 4.31 2k11A12 CYS 26 HB2 0.09 -0.05 -0.21 -0.04 2.97 2.76 2k11A12 CYS 26 HB3 0.05 0.04 -0.23 -0.04 2.97 2.79 2k11A12 ASN 27 H 0.07 0.07 -0.00 -0.55 8.53 8.11 2k11A12 ASN 27 HA -0.29 0.23 0.35 -0.75 4.76 4.29 2k11A12 ASN 27 HB2 -0.13 -0.10 0.26 -0.04 2.88 2.87 2k11A12 ASN 27 HB3 -0.08 0.05 0.09 -0.04 2.79 2.81 2k11A12 ASN 27 HD21 -0.11 0.00 0.03 -0.04 7.03 6.91 2k11A12 ASN 27 HD22 -0.15 -0.01 -0.04 -0.04 7.74 7.49 2k11A12 GLN 28 H -0.06 0.22 -0.85 -0.55 8.47 7.24 2k11A12 GLN 28 HA -0.06 0.10 0.63 -0.75 4.36 4.28 2k11A12 GLN 28 HB2 -0.11 0.01 -0.01 -0.04 2.15 2.00 2k11A12 GLN 28 HB3 -0.09 0.02 -0.05 -0.04 2.02 1.85 2k11A12 GLN 28 HG2 -0.05 0.02 -0.05 -0.04 2.40 2.28 2k11A12 GLN 28 HG3 -0.06 -0.04 -0.15 -0.04 2.39 2.10 2k11A12 GLN 28 HE21 -0.05 0.05 -0.24 -0.04 6.97 6.69 2k11A12 GLN 28 HE22 -0.03 -0.03 -0.11 -0.04 7.69 7.49 2k11A12 MET 29 H -0.24 0.30 0.03 -0.55 8.47 8.02 2k11A12 MET 29 HA -0.11 -0.02 0.34 -0.75 4.52 3.98 2k11A12 MET 29 HB2 -0.51 0.16 0.37 -0.04 2.15 2.12 2k11A12 MET 29 HB3 -0.37 0.02 -0.00 -0.04 2.03 1.63 2k11A12 MET 29 HG2 -0.91 0.02 0.14 -0.04 2.63 1.84 2k11A12 MET 29 HG3 -0.66 -0.04 0.01 -0.04 2.56 1.82 2k11A12 MET 29 HE3 -0.12 -0.02 -0.00 -0.04 2.10 1.92 2k11A12 MET 30 H -0.18 0.31 -0.14 -0.55 8.47 7.91 2k11A12 MET 30 HA 0.01 0.07 0.26 -0.75 4.52 4.10 2k11A12 MET 30 HB2 0.11 0.08 -0.16 -0.04 2.15 2.14 2k11A12 MET 30 HB3 0.05 0.02 -0.20 -0.04 2.03 1.85 2k11A12 MET 30 HG2 -0.35 -0.04 -0.07 -0.04 2.63 2.13 2k11A12 MET 30 HG3 -0.65 -0.03 -0.18 -0.04 2.56 1.65 2k11A12 MET 30 HE3 0.05 0.01 0.03 -0.04 2.10 2.14 2k11A12 ARG 31 H 0.06 0.37 -0.56 -0.55 8.46 7.77 2k11A12 ARG 31 HA 0.06 -0.11 0.52 -0.75 4.34 4.05 2k11A12 ARG 31 HB2 0.02 0.07 0.16 -0.04 1.90 2.11 2k11A12 ARG 31 HB3 -0.01 0.11 0.30 -0.04 1.80 2.16 2k11A12 ARG 31 HG2 -0.01 -0.03 -0.10 -0.04 1.67 1.48 2k11A12 ARG 31 HG3 0.01 -0.13 -0.03 -0.04 1.67 1.48 2k11A12 ARG 31 HD2 -0.01 0.02 0.01 -0.04 3.22 3.19 2k11A12 ARG 31 HD3 -0.05 0.05 0.03 -0.04 3.22 3.22 2k11A12 ARG 32 H -0.01 0.68 0.09 -0.55 8.46 8.66 2k11A12 ARG 32 HA -0.01 -0.04 0.36 -0.75 4.34 3.90 2k11A12 ARG 32 HB2 -0.03 0.02 -0.01 -0.04 1.90 1.84 2k11A12 ARG 32 HB3 -0.01 0.03 -0.07 -0.04 1.80 1.72 2k11A12 ARG 32 HG2 -0.02 -0.02 -0.00 -0.04 1.67 1.59 2k11A12 ARG 32 HG3 -0.01 -0.01 0.08 -0.04 1.67 1.68 2k11A12 ARG 32 HD2 -0.04 0.02 -0.07 -0.04 3.22 3.10 2k11A12 ARG 32 HD3 -0.04 -0.04 -0.05 -0.04 3.22 3.05 2k11A12 ARG 33 H 0.03 0.46 -0.80 -0.55 8.46 7.59 2k11A12 ARG 33 HA 0.00 0.04 0.50 -0.75 4.34 4.13 2k11A12 ARG 33 HB2 0.04 0.12 0.02 -0.04 1.90 2.04 2k11A12 ARG 33 HB3 -0.00 0.08 0.16 -0.04 1.80 2.00 2k11A12 ARG 33 HG2 0.09 -0.01 -0.12 -0.04 1.67 1.59 2k11A12 ARG 33 HG3 0.22 -0.06 -0.17 -0.04 1.67 1.62 2k11A12 ARG 33 HD2 -0.08 0.14 -0.07 -0.04 3.22 3.16 2k11A12 ARG 33 HD3 -0.02 -0.02 -0.00 -0.04 3.22 3.14 2k11A12 ASN 34 H 0.01 0.41 -0.63 -0.55 8.53 7.77 2k11A12 ASN 34 HA 0.02 -0.07 0.37 -0.75 4.76 4.33 2k11A12 ASN 34 HB2 0.00 0.18 -0.06 -0.04 2.88 2.96 2k11A12 ASN 34 HB3 0.01 -0.10 0.23 -0.04 2.79 2.90 2k11A12 ASN 34 HD21 -0.00 0.02 -0.08 -0.04 7.03 6.93 2k11A12 ASN 34 HD22 0.00 -0.05 -0.00 -0.04 7.74 7.65 2k11A12 MET 35 H 0.03 0.32 0.02 -0.55 8.47 8.28 2k11A12 MET 35 HA 0.01 0.19 0.94 -0.75 4.52 4.91 2k11A12 MET 35 HB2 0.01 0.29 0.06 -0.04 2.15 2.48 2k11A12 MET 35 HB3 -0.00 -0.12 0.12 -0.04 2.03 1.98 2k11A12 MET 35 HG2 -0.05 -0.07 0.06 -0.04 2.63 2.53 2k11A12 MET 35 HG3 -0.02 -0.05 0.11 -0.04 2.56 2.56 2k11A12 MET 35 HE3 -0.09 0.02 0.14 -0.04 2.10 2.13 2k11A12 THR 36 H 0.05 0.06 0.05 -0.55 8.28 7.89 2k11A12 THR 36 HA 0.12 0.33 1.01 -0.75 4.39 5.09 2k11A12 THR 36 HB 0.08 0.01 0.17 -0.04 4.32 4.54 2k11A12 THR 36 HG23 0.16 0.00 -0.15 -0.04 1.22 1.19 2k11A12 GLN 37 H 0.05 0.12 -0.22 -0.55 8.47 7.88 2k11A12 GLN 37 HA 0.09 0.06 0.64 -0.75 4.36 4.40 2k11A12 GLN 37 HB2 0.03 0.08 0.06 -0.04 2.15 2.29 2k11A12 GLN 37 HB3 0.03 0.02 -0.05 -0.04 2.02 1.98 2k11A12 GLN 37 HG2 0.04 -0.00 0.02 -0.04 2.40 2.41 2k11A12 GLN 37 HG3 0.03 0.00 -0.00 -0.04 2.39 2.38 2k11A12 GLN 37 HE21 0.02 -0.01 0.00 -0.04 6.97 6.94 2k11A12 GLN 37 HE22 0.02 -0.01 0.00 -0.04 7.69 7.65 2k11A12 GLY 38 H 0.13 0.15 0.13 -0.55 8.43 8.29 2k11A12 GLY 38 HA2 0.00 -0.03 0.37 -0.51 4.01 3.84 2k11A12 GLY 38 HA3 -0.02 0.13 0.52 -0.51 4.01 4.13 2k11A12 ARG 39 H 0.06 0.30 -1.16 -0.55 8.46 7.11 2k11A12 ARG 39 HA -0.71 0.03 0.42 -0.75 4.34 3.33 2k11A12 ARG 39 HB2 -0.06 0.02 -0.08 -0.04 1.90 1.73 2k11A12 ARG 39 HB3 -0.22 0.07 -0.02 -0.04 1.80 1.59 2k11A12 ARG 39 HG2 -0.07 -0.02 -0.33 -0.04 1.67 1.21 2k11A12 ARG 39 HG3 -0.01 0.10 -0.23 -0.04 1.67 1.48 2k11A12 ARG 39 HD2 -0.00 0.04 -0.21 -0.04 3.22 3.00 2k11A12 ARG 39 HD3 -0.03 -0.03 -0.11 -0.04 3.22 3.00 2k11A12 CYS 40 H 0.16 0.09 0.07 -0.55 8.50 8.27 2k11A12 CYS 40 HA 0.22 0.15 0.86 -0.75 4.58 5.06 2k11A12 CYS 40 HB2 0.27 -0.24 0.10 -0.04 2.97 3.05 2k11A12 CYS 40 HB3 0.18 0.14 -0.06 -0.04 2.97 3.19 2k11A12 LYS 41 H 0.19 0.18 0.11 -0.55 8.42 8.35 2k11A12 LYS 41 HA 0.03 0.05 0.36 -0.75 4.32 4.01 2k11A12 LYS 41 HB2 0.00 0.14 0.09 -0.04 1.87 2.05 2k11A12 LYS 41 HB3 -0.26 -0.07 -0.10 -0.04 1.79 1.32 2k11A12 LYS 41 HG2 -0.14 -0.01 -0.03 -0.04 1.46 1.23 2k11A12 LYS 41 HG3 -0.09 -0.03 0.04 -0.04 1.46 1.34 2k11A12 LYS 41 HD2 -0.03 -0.05 0.07 -0.04 1.69 1.64 2k11A12 LYS 41 HD3 -0.00 -0.02 0.06 -0.04 1.68 1.68 2k11A12 LYS 41 HE2 -0.00 0.35 0.15 -0.04 2.99 3.45 2k11A12 LYS 41 HE3 -0.06 -0.03 0.06 -0.04 2.99 2.92 2k11A12 PRO 42 HA 0.06 0.08 0.49 -0.51 4.44 4.55 2k11A12 PRO 42 HB2 0.01 -0.00 0.04 -0.04 2.28 2.28 2k11A12 PRO 42 HB3 0.03 0.01 0.15 -0.04 2.02 2.17 2k11A12 PRO 42 HG2 -0.01 0.00 0.20 -0.04 2.03 2.19 2k11A12 PRO 42 HG3 0.01 0.02 0.13 -0.04 2.03 2.15 2k11A12 PRO 42 HD2 -0.01 0.13 0.26 -0.04 3.68 4.02 2k11A12 PRO 42 HD3 0.02 0.17 0.21 -0.04 3.65 4.01 2k11A12 VAL 43 H -0.05 0.25 0.12 -0.55 8.24 8.01 2k11A12 VAL 43 HA -0.12 0.09 0.72 -0.75 4.13 4.06 2k11A12 VAL 43 HB -0.02 -0.02 -0.02 -0.04 2.12 2.01 2k11A12 VAL 43 HG13 -0.03 -0.00 0.11 -0.04 0.97 1.00 2k11A12 VAL 43 HG23 0.00 -0.03 -0.23 -0.04 0.95 0.65 2k11A12 ASN 44 H -0.12 0.66 0.44 -0.55 8.53 8.96 2k11A12 ASN 44 HA -0.06 0.06 0.50 -0.75 4.76 4.50 2k11A12 ASN 44 HB2 -0.13 0.13 0.12 -0.04 2.88 2.95 2k11A12 ASN 44 HB3 -0.27 -0.03 -0.23 -0.04 2.79 2.22 2k11A12 ASN 44 HD21 -0.33 -0.06 -0.15 -0.04 7.03 6.46 2k11A12 ASN 44 HD22 -0.12 -0.01 -0.15 -0.04 7.74 7.41 2k11A12 THR 45 H -0.07 0.24 0.08 -0.55 8.28 7.98 2k11A12 THR 45 HA -0.08 0.07 0.98 -0.75 4.39 4.61 2k11A12 THR 45 HB -0.59 -0.03 0.10 -0.04 4.32 3.76 2k11A12 THR 45 HG23 -0.10 0.03 -0.12 -0.04 1.22 1.00 2k11A12 PHE 46 H 0.09 0.53 0.22 -0.55 8.34 8.63 2k11A12 PHE 46 HA -0.16 0.28 0.58 -0.75 4.62 4.56 2k11A12 PHE 46 HB2 -0.05 0.13 0.15 -0.04 3.15 3.35 2k11A12 PHE 46 HB3 -0.17 -0.10 0.07 -0.04 3.06 2.82 2k11A12 PHE 46 HD2 0.03 -0.05 -0.09 -0.04 7.28 7.13 2k11A12 PHE 46 HE2 -0.08 0.07 -0.08 -0.04 7.38 7.24 2k11A12 PHE 46 HZ -0.08 0.03 -0.25 -0.04 7.32 6.98 2k11A12 VAL 47 H -0.26 0.28 0.29 -0.55 8.24 8.00 2k11A12 VAL 47 HA -0.00 0.09 0.85 -0.75 4.13 4.31 2k11A12 VAL 47 HB -0.07 -0.11 0.05 -0.04 2.12 1.95 2k11A12 VAL 47 HG13 0.06 0.07 0.02 -0.04 0.97 1.08 2k11A12 VAL 47 HG23 0.08 0.07 -0.26 -0.04 0.95 0.80 2k11A12 HIS 48 H 0.12 0.83 0.27 -0.55 8.41 9.09 2k11A12 HIS 48 HA 0.04 0.23 0.72 -0.75 4.63 4.86 2k11A12 HIS 48 HB2 0.11 -0.02 -0.07 -0.04 3.26 3.25 2k11A12 HIS 48 HB3 0.06 0.04 0.09 -0.04 3.20 3.35 2k11A12 HIS 48 HD2 0.02 -0.03 -0.46 -0.04 6.97 6.45 2k11A12 HIS 48 HE1 -0.04 0.17 -0.30 -0.04 7.75 7.54 2k11A12 GLU 49 H 0.06 0.05 -0.17 -0.55 8.60 7.99 2k11A12 GLU 49 HA 0.08 0.25 0.96 -0.75 4.29 4.83 2k11A12 GLU 49 HB2 -0.01 -0.00 0.09 -0.04 2.09 2.12 2k11A12 GLU 49 HB3 0.03 -0.02 0.04 -0.04 1.99 1.99 2k11A12 GLU 49 HG2 0.02 0.17 -0.16 -0.04 2.34 2.33 2k11A12 GLU 49 HG3 -0.00 -0.04 -0.06 -0.04 2.34 2.20 2k11A12 PRO 50 HA 0.02 0.10 0.43 -0.51 4.44 4.48 2k11A12 PRO 50 HB2 0.03 -0.11 -0.02 -0.04 2.28 2.13 2k11A12 PRO 50 HB3 0.03 0.13 0.09 -0.04 2.02 2.22 2k11A12 PRO 50 HG2 0.02 -0.07 0.05 -0.04 2.03 1.99 2k11A12 PRO 50 HG3 0.03 0.12 0.07 -0.04 2.03 2.20 2k11A12 PRO 50 HD2 0.02 0.09 0.23 -0.04 3.68 3.98 2k11A12 PRO 50 HD3 0.05 0.26 0.20 -0.04 3.65 4.11 2k11A12 LEU 51 H 0.03 0.20 0.16 -0.55 8.37 8.22 2k11A12 LEU 51 HA 0.07 0.13 0.42 -0.75 4.35 4.21 2k11A12 LEU 51 HB2 0.06 0.09 0.14 -0.04 1.64 1.90 2k11A12 LEU 51 HB3 0.05 -0.06 0.16 -0.04 1.64 1.74 2k11A12 LEU 51 HG 0.06 -0.06 -0.21 -0.04 1.64 1.39 2k11A12 LEU 51 HD13 0.18 0.02 0.00 -0.04 0.93 1.10 2k11A12 LEU 51 HD23 0.07 0.02 -0.05 -0.04 0.89 0.88 2k11A12 VAL 52 H 0.04 0.14 -0.03 -0.55 8.24 7.83 2k11A12 VAL 52 HA 0.05 0.07 0.30 -0.75 4.13 3.80 2k11A12 VAL 52 HB 0.03 0.01 0.08 -0.04 2.12 2.21 2k11A12 VAL 52 HG13 0.03 -0.03 -0.17 -0.04 0.97 0.76 2k11A12 VAL 52 HG23 0.04 0.02 -0.01 -0.04 0.95 0.96 2k11A12 ASP 53 H 0.03 0.10 -0.87 -0.55 8.40 7.11 2k11A12 ASP 53 HA 0.02 0.05 0.44 -0.75 4.63 4.38 2k11A12 ASP 53 HB2 0.01 -0.05 0.05 -0.04 2.71 2.68 2k11A12 ASP 53 HB3 0.01 0.08 0.03 -0.04 2.70 2.78 2k11A12 VAL 54 H 0.02 0.37 0.11 -0.55 8.24 8.20 2k11A12 VAL 54 HA -0.02 0.01 0.41 -0.75 4.13 3.77 2k11A12 VAL 54 HB 0.06 0.03 0.12 -0.04 2.12 2.29 2k11A12 VAL 54 HG13 -0.01 -0.01 -0.10 -0.04 0.97 0.81 2k11A12 VAL 54 HG23 0.07 -0.01 -0.04 -0.04 0.95 0.94 2k11A12 GLN 55 H -0.00 0.54 -0.33 -0.55 8.47 8.13 2k11A12 GLN 55 HA -0.18 0.03 0.38 -0.75 4.36 3.84 2k11A12 GLN 55 HB2 0.06 0.13 0.04 -0.04 2.15 2.34 2k11A12 GLN 55 HB3 0.04 0.10 0.02 -0.04 2.02 2.14 2k11A12 GLN 55 HG2 -0.00 -0.03 -0.08 -0.04 2.40 2.24 2k11A12 GLN 55 HG3 0.03 -0.04 -0.55 -0.04 2.39 1.79 2k11A12 GLN 55 HE21 0.08 -0.03 -0.12 -0.04 6.97 6.86 2k11A12 GLN 55 HE22 0.10 0.16 -0.07 -0.04 7.69 7.83 2k11A12 ASN 56 H 0.01 0.43 -0.20 -0.55 8.53 8.23 2k11A12 ASN 56 HA 0.26 0.03 0.33 -0.75 4.76 4.63 2k11A12 ASN 56 HB2 0.03 0.20 0.13 -0.04 2.88 3.20 2k11A12 ASN 56 HB3 0.08 -0.05 0.03 -0.04 2.79 2.81 2k11A12 ASN 56 HD21 0.03 -0.01 0.12 -0.04 7.03 7.13 2k11A12 ASN 56 HD22 0.05 -0.10 -0.04 -0.04 7.74 7.60 2k11A12 VAL 57 H -0.10 0.31 -0.65 -0.55 8.24 7.25 2k11A12 VAL 57 HA -0.05 -0.08 0.42 -0.75 4.13 3.66 2k11A12 VAL 57 HB -0.14 0.29 0.08 -0.04 2.12 2.31 2k11A12 VAL 57 HG13 -0.02 -0.02 -0.55 -0.04 0.97 0.34 2k11A12 VAL 57 HG23 -0.03 -0.06 0.08 -0.04 0.95 0.91 2k11A12 CYS 58 H -0.48 0.41 -0.19 -0.55 8.50 7.69 2k11A12 CYS 58 HA -1.16 0.07 0.33 -0.75 4.58 3.07 2k11A12 CYS 58 HB2 -0.76 0.03 0.05 -0.04 2.97 2.25 2k11A12 CYS 58 HB3 -1.18 0.01 -0.11 -0.04 2.97 1.65 2k11A12 PHE 59 H -0.40 0.28 -0.76 -0.55 8.34 6.91 2k11A12 PHE 59 HA -0.05 0.15 0.84 -0.75 4.62 4.81 2k11A12 PHE 59 HB2 -0.03 0.04 0.03 -0.04 3.15 3.14 2k11A12 PHE 59 HB3 -0.03 -0.07 0.11 -0.04 3.06 3.02 2k11A12 PHE 59 HD2 -0.04 0.02 -0.11 -0.04 7.28 7.11 2k11A12 PHE 59 HE2 0.00 -0.08 -0.11 -0.04 7.38 7.15 2k11A12 PHE 59 HZ 0.06 -0.08 0.02 -0.04 7.32 7.27 2k11A12 GLN 60 H -0.04 0.21 0.01 -0.55 8.47 8.10 2k11A12 GLN 60 HA 0.06 0.06 0.74 -0.75 4.36 4.46 2k11A12 GLN 60 HB2 0.01 -0.05 0.31 -0.04 2.15 2.37 2k11A12 GLN 60 HB3 0.03 -0.09 0.08 -0.04 2.02 2.00 2k11A12 GLN 60 HG2 0.06 0.04 -0.09 -0.04 2.40 2.38 2k11A12 GLN 60 HG3 0.02 -0.10 -0.44 -0.04 2.39 1.83 2k11A12 GLN 60 HE21 0.03 -0.11 -0.01 -0.04 6.97 6.84 2k11A12 GLN 60 HE22 0.03 0.00 -0.05 -0.04 7.69 7.63 2k11A12 GLU 61 H 0.02 0.30 0.29 -0.55 8.60 8.67 2k11A12 GLU 61 HA 0.05 0.19 0.92 -0.75 4.29 4.70 2k11A12 GLU 61 HB2 0.03 -0.10 0.02 -0.04 2.09 2.00 2k11A12 GLU 61 HB3 0.04 0.05 0.11 -0.04 1.99 2.15 2k11A12 GLU 61 HG2 0.02 0.03 0.20 -0.04 2.34 2.55 2k11A12 GLU 61 HG3 0.02 0.05 0.16 -0.04 2.34 2.54 2k11A12 LYS 62 H 0.06 0.18 0.25 -0.55 8.42 8.35 2k11A12 LYS 62 HA 0.23 0.23 0.94 -0.75 4.32 4.97 2k11A12 LYS 62 HB2 0.07 -0.09 0.02 -0.04 1.87 1.83 2k11A12 LYS 62 HB3 0.02 0.05 0.18 -0.04 1.79 2.00 2k11A12 LYS 62 HG2 0.50 0.11 0.06 -0.04 1.46 2.09 2k11A12 LYS 62 HG3 0.29 0.17 -0.61 -0.04 1.46 1.27 2k11A12 LYS 62 HD2 0.10 -0.08 -0.04 -0.04 1.69 1.63 2k11A12 LYS 62 HD3 0.18 0.01 -0.04 -0.04 1.68 1.78 2k11A12 LYS 62 HE2 0.11 0.09 -0.34 -0.04 2.99 2.81 2k11A12 LYS 62 HE3 0.07 -0.08 -0.10 -0.04 2.99 2.85 2k11A12 VAL 63 H -0.21 0.65 0.30 -0.55 8.24 8.43 2k11A12 VAL 63 HA -0.06 0.08 0.55 -0.75 4.13 3.94 2k11A12 VAL 63 HB -0.06 -0.07 0.08 -0.04 2.12 2.03 2k11A12 VAL 63 HG13 -0.03 -0.02 -0.43 -0.04 0.97 0.44 2k11A12 VAL 63 HG23 -0.14 0.06 -0.54 -0.04 0.95 0.29 2k11A12 THR 64 H -0.07 0.08 0.10 -0.55 8.28 7.84 2k11A12 THR 64 HA -0.10 0.34 0.81 -0.75 4.39 4.69 2k11A12 THR 64 HB -0.05 0.01 -0.03 -0.04 4.32 4.22 2k11A12 THR 64 HG23 -0.05 0.04 0.02 -0.04 1.22 1.20 2k11A12 CYS 65 H -0.07 0.19 0.19 -0.55 8.50 8.27 2k11A12 CYS 65 HA -0.05 0.20 0.54 -0.75 4.58 4.51 2k11A12 CYS 65 HB2 -0.11 0.01 -0.13 -0.04 2.97 2.70 2k11A12 CYS 65 HB3 -0.08 -0.15 0.08 -0.04 2.97 2.78 2k11A12 LYS 66 H -0.04 0.22 0.13 -0.55 8.42 8.18 2k11A12 LYS 66 HA -0.02 0.12 0.41 -0.75 4.32 4.08 2k11A12 LYS 66 HB2 -0.01 0.03 0.15 -0.04 1.87 2.00 2k11A12 LYS 66 HB3 -0.02 -0.00 0.06 -0.04 1.79 1.79 2k11A12 LYS 66 HG2 -0.01 0.02 0.09 -0.04 1.46 1.51 2k11A12 LYS 66 HG3 -0.01 0.02 0.04 -0.04 1.46 1.48 2k11A12 LYS 66 HD2 -0.01 -0.01 -0.14 -0.04 1.69 1.48 2k11A12 LYS 66 HD3 -0.01 0.02 -0.03 -0.04 1.68 1.62 2k11A12 LYS 66 HE2 -0.00 0.02 -0.02 -0.04 2.99 2.95 2k11A12 LYS 66 HE3 0.00 0.01 0.00 -0.04 2.99 2.96 2k11A12 ASN 67 H -0.05 0.05 -0.22 -0.55 8.53 7.77 2k11A12 ASN 67 HA -0.03 0.19 0.49 -0.75 4.76 4.66 2k11A12 ASN 67 HB2 -0.04 0.04 0.09 -0.04 2.88 2.93 2k11A12 ASN 67 HB3 -0.03 0.05 0.05 -0.04 2.79 2.81 2k11A12 ASN 67 HD21 -0.09 0.03 -0.04 -0.04 7.03 6.89 2k11A12 ASN 67 HD22 -0.05 0.06 -0.02 -0.04 7.74 7.69 2k11A12 GLY 68 H -0.04 0.46 -0.91 -0.55 8.43 7.40 2k11A12 GLY 68 HA2 -0.04 -0.02 0.34 -0.51 4.01 3.78 2k11A12 GLY 68 HA3 -0.03 0.05 0.34 -0.51 4.01 3.86 2k11A12 GLN 69 H -0.07 -0.07 -0.31 -0.55 8.47 7.47 2k11A12 GLN 69 HA -0.05 0.28 0.93 -0.75 4.36 4.77 2k11A12 GLN 69 HB2 -0.08 -0.09 -0.06 -0.04 2.15 1.89 2k11A12 GLN 69 HB3 -0.06 -0.08 0.06 -0.04 2.02 1.89 2k11A12 GLN 69 HG2 -0.03 0.06 -0.02 -0.04 2.40 2.37 2k11A12 GLN 69 HG3 -0.04 0.30 -0.23 -0.04 2.39 2.38 2k11A12 GLN 69 HE21 -0.02 -0.00 -0.01 -0.04 6.97 6.90 2k11A12 GLN 69 HE22 -0.02 0.01 0.01 -0.04 7.69 7.66 2k11A12 GLY 70 H -0.05 0.19 0.15 -0.55 8.43 8.17 2k11A12 GLY 70 HA2 -0.19 0.39 0.76 -0.51 4.01 4.45 2k11A12 GLY 70 HA3 -0.07 0.04 0.40 -0.51 4.01 3.87 2k11A12 ASN 71 H -0.15 -0.05 -0.47 -0.55 8.53 7.31 2k11A12 ASN 71 HA -0.04 0.17 0.41 -0.75 4.76 4.54 2k11A12 ASN 71 HB2 -0.11 0.10 0.04 -0.04 2.88 2.87 2k11A12 ASN 71 HB3 -0.08 -0.07 0.04 -0.04 2.79 2.65 2k11A12 ASN 71 HD21 -0.14 -0.06 -0.14 -0.04 7.03 6.65 2k11A12 ASN 71 HD22 -0.10 -0.03 -0.08 -0.04 7.74 7.49 2k11A12 CYS 72 H -0.48 0.07 -0.74 -0.55 8.50 6.80 2k11A12 CYS 72 HA -0.31 0.22 0.82 -0.75 4.58 4.55 2k11A12 CYS 72 HB2 -0.25 0.09 -0.33 -0.04 2.97 2.43 2k11A12 CYS 72 HB3 -0.18 -0.03 -0.16 -0.04 2.97 2.56 2k11A12 TYR 73 H -0.09 0.42 0.25 -0.55 8.29 8.31 2k11A12 TYR 73 HA -0.06 -0.04 0.49 -0.75 4.56 4.19 2k11A12 TYR 73 HB2 -0.13 -0.14 -0.21 -0.04 3.06 2.54 2k11A12 TYR 73 HB3 -0.07 0.42 0.01 -0.04 2.98 3.29 2k11A12 TYR 73 HD2 -0.11 0.03 0.10 -0.04 7.15 7.12 2k11A12 TYR 73 HE2 -0.12 -0.01 0.05 -0.04 6.85 6.73 2k11A12 LYS 74 H 0.06 0.20 -0.11 -0.55 8.42 8.01 2k11A12 LYS 74 HA -0.00 0.30 1.06 -0.75 4.32 4.92 2k11A12 LYS 74 HB2 -0.01 0.03 -0.03 -0.04 1.87 1.81 2k11A12 LYS 74 HB3 -0.02 0.04 -0.14 -0.04 1.79 1.63 2k11A12 LYS 74 HG2 -0.01 -0.02 -0.19 -0.04 1.46 1.20 2k11A12 LYS 74 HG3 -0.03 -0.03 -0.32 -0.04 1.46 1.04 2k11A12 LYS 74 HD2 -0.03 0.05 -0.09 -0.04 1.69 1.57 2k11A12 LYS 74 HD3 -0.03 -0.01 -0.10 -0.04 1.68 1.50 2k11A12 LYS 74 HE2 -0.02 -0.00 -0.11 -0.04 2.99 2.82 2k11A12 LYS 74 HE3 -0.04 -0.01 -0.16 -0.04 2.99 2.74 2k11A12 SER 75 H 0.04 0.42 0.29 -0.55 8.46 8.67 2k11A12 SER 75 HA 0.04 0.07 0.59 -0.75 4.49 4.43 2k11A12 SER 75 HB2 0.04 0.08 0.10 -0.04 3.95 4.13 2k11A12 SER 75 HB3 0.02 0.07 0.19 -0.04 3.93 4.17 2k11A12 ASN 76 H 0.06 0.20 0.21 -0.55 8.53 8.45 2k11A12 ASN 76 HA 0.06 0.11 0.45 -0.75 4.76 4.62 2k11A12 ASN 76 HB2 0.05 -0.00 0.11 -0.04 2.88 3.00 2k11A12 ASN 76 HB3 0.05 -0.00 0.14 -0.04 2.79 2.94 2k11A12 ASN 76 HD21 0.03 -0.03 -0.07 -0.04 7.03 6.92 2k11A12 ASN 76 HD22 0.02 0.06 -0.13 -0.04 7.74 7.65 2k11A12 SER 77 H 0.16 0.03 -0.69 -0.55 8.46 7.42 2k11A12 SER 77 HA 0.05 0.11 0.77 -0.75 4.49 4.67 2k11A12 SER 77 HB2 -0.05 0.13 -0.08 -0.04 3.95 3.91 2k11A12 SER 77 HB3 0.01 0.05 -0.03 -0.04 3.93 3.93 2k11A12 SER 78 H -0.40 0.11 0.04 -0.55 8.46 7.67 2k11A12 SER 78 HA -0.68 -0.06 0.09 -0.75 4.49 3.08 2k11A12 SER 78 HB2 -0.19 0.07 -0.17 -0.04 3.95 3.62 2k11A12 SER 78 HB3 -0.33 0.00 0.07 -0.04 3.93 3.63 2k11A12 MET 79 H -0.13 0.20 -0.27 -0.55 8.47 7.71 2k11A12 MET 79 HA -0.29 0.11 0.65 -0.75 4.52 4.24 2k11A12 MET 79 HB2 -0.03 0.03 -0.10 -0.04 2.15 2.02 2k11A12 MET 79 HB3 -0.02 0.00 -0.13 -0.04 2.03 1.84 2k11A12 MET 79 HG2 -0.05 -0.07 -0.06 -0.04 2.63 2.41 2k11A12 MET 79 HG3 -0.12 0.23 -0.06 -0.04 2.56 2.57 2k11A12 MET 79 HE3 0.00 -0.02 -0.15 -0.04 2.10 1.89 2k11A12 HIS 80 H -0.49 0.15 0.06 -0.55 8.41 7.58 2k11A12 HIS 80 HA 0.04 0.11 0.67 -0.75 4.63 4.70 2k11A12 HIS 80 HB2 0.09 -0.03 0.06 -0.04 3.26 3.35 2k11A12 HIS 80 HB3 0.02 0.05 0.04 -0.04 3.20 3.28 2k11A12 HIS 80 HD2 0.03 0.11 0.01 -0.04 6.97 7.06 2k11A12 HIS 80 HE1 -0.01 0.01 -0.05 -0.04 7.75 7.65 2k11A12 ILE 81 H 0.14 0.57 0.51 -0.55 8.25 8.92 2k11A12 ILE 81 HA 0.12 -0.08 0.82 -0.75 4.18 4.29 2k11A12 ILE 81 HB 0.05 0.38 0.09 -0.04 1.89 2.37 2k11A12 ILE 81 HG12 0.06 -0.06 -0.33 -0.04 1.49 1.12 2k11A12 ILE 81 HG13 0.08 -0.02 -0.07 -0.04 1.21 1.16 2k11A12 ILE 81 HG23 0.12 -0.01 -0.42 -0.04 0.93 0.58 2k11A12 ILE 81 HD13 0.08 0.11 0.01 -0.04 0.88 1.04 2k11A12 THR 82 H 0.07 0.25 -0.32 -0.55 8.28 7.73 2k11A12 THR 82 HA 0.05 0.22 0.94 -0.75 4.39 4.84 2k11A12 THR 82 HB 0.11 -0.07 -0.01 -0.04 4.32 4.30 2k11A12 THR 82 HG23 -0.10 0.02 -0.27 -0.04 1.22 0.83 2k11A12 ASP 83 H 0.01 0.54 0.22 -0.55 8.40 8.62 2k11A12 ASP 83 HA -0.03 0.04 0.63 -0.75 4.63 4.51 2k11A12 ASP 83 HB2 0.01 0.10 0.23 -0.04 2.71 3.01 2k11A12 ASP 83 HB3 -0.00 -0.04 0.17 -0.04 2.70 2.79 2k11A12 CYS 84 H -0.07 0.58 0.42 -0.55 8.50 8.88 2k11A12 CYS 84 HA -0.05 0.29 0.88 -0.75 4.58 4.96 2k11A12 CYS 84 HB2 -0.24 -0.01 -0.02 -0.04 2.97 2.66 2k11A12 CYS 84 HB3 -0.28 -0.05 -0.12 -0.04 2.97 2.48 2k11A12 ARG 85 H 0.01 0.33 0.25 -0.55 8.46 8.49 2k11A12 ARG 85 HA -0.05 0.15 1.09 -0.75 4.34 4.78 2k11A12 ARG 85 HB2 -0.01 -0.03 0.03 -0.04 1.90 1.85 2k11A12 ARG 85 HB3 0.01 -0.03 0.11 -0.04 1.80 1.86 2k11A12 ARG 85 HG2 0.04 0.39 -0.17 -0.04 1.67 1.88 2k11A12 ARG 85 HG3 0.01 -0.01 0.13 -0.04 1.67 1.76 2k11A12 ARG 85 HD2 0.01 -0.06 0.01 -0.04 3.22 3.14 2k11A12 ARG 85 HD3 0.02 -0.05 -0.01 -0.04 3.22 3.13 2k11A12 LEU 86 H 0.08 0.47 0.25 -0.55 8.37 8.62 2k11A12 LEU 86 HA 0.31 0.11 0.33 -0.75 4.35 4.35 2k11A12 LEU 86 HB2 0.11 0.16 0.23 -0.04 1.64 2.10 2k11A12 LEU 86 HB3 0.09 -0.05 -0.09 -0.04 1.64 1.55 2k11A12 LEU 86 HG 0.42 0.21 -0.01 -0.04 1.64 2.22 2k11A12 LEU 86 HD13 0.12 -0.07 -0.08 -0.04 0.93 0.85 2k11A12 LEU 86 HD23 0.04 -0.03 -0.32 -0.04 0.89 0.54 2k11A12 THR 87 H 0.04 0.53 0.23 -0.55 8.28 8.52 2k11A12 THR 87 HA 0.03 0.17 0.86 -0.75 4.39 4.69 2k11A12 THR 87 HB -0.00 0.01 0.01 -0.04 4.32 4.30 2k11A12 THR 87 HG23 0.01 0.01 -0.06 -0.04 1.22 1.14 2k11A12 ASN 88 H 0.01 0.12 0.10 -0.55 8.53 8.21 2k11A12 ASN 88 HA 0.01 0.02 0.41 -0.75 4.76 4.44 2k11A12 ASN 88 HB2 0.00 0.02 0.12 -0.04 2.88 2.99 2k11A12 ASN 88 HB3 -0.00 0.02 0.10 -0.04 2.79 2.86 2k11A12 ASN 88 HD21 -0.00 0.00 -0.10 -0.04 7.03 6.89 2k11A12 ASN 88 HD22 -0.00 0.00 -0.06 -0.04 7.74 7.64 2k11A12 GLY 89 H 0.00 0.13 0.20 -0.55 8.43 8.21 2k11A12 GLY 89 HA2 -0.00 0.01 0.37 -0.51 4.01 3.87 2k11A12 GLY 89 HA3 -0.01 0.05 0.38 -0.51 4.01 3.92 2k11A12 SER 90 H -0.00 0.31 -0.43 -0.55 8.46 7.79 2k11A12 SER 90 HA -0.06 0.09 0.78 -0.75 4.49 4.55 2k11A12 SER 90 HB2 -0.02 0.06 0.06 -0.04 3.95 4.01 2k11A12 SER 90 HB3 -0.11 -0.12 0.17 -0.04 3.93 3.83 2k11A12 ARG 91 H 0.00 -0.10 -0.26 -0.55 8.46 7.54 2k11A12 ARG 91 HA 0.05 0.17 0.51 -0.75 4.34 4.31 2k11A12 ARG 91 HB2 0.03 -0.13 0.07 -0.04 1.90 1.83 2k11A12 ARG 91 HB3 0.06 0.11 0.01 -0.04 1.80 1.94 2k11A12 ARG 91 HG2 0.05 0.01 -0.00 -0.04 1.67 1.69 2k11A12 ARG 91 HG3 0.04 -0.04 0.03 -0.04 1.67 1.67 2k11A12 ARG 91 HD2 0.10 0.08 0.15 -0.04 3.22 3.50 2k11A12 ARG 91 HD3 0.07 0.04 0.03 -0.04 3.22 3.32 2k11A12 TYR 92 H 0.17 0.03 0.11 -0.55 8.29 8.05 2k11A12 TYR 92 HA -0.01 0.07 -0.00 -0.75 4.56 3.86 2k11A12 TYR 92 HB2 0.01 -0.09 0.15 -0.04 3.06 3.09 2k11A12 TYR 92 HB3 0.00 -0.01 0.05 -0.04 2.98 2.98 2k11A12 TYR 92 HD2 0.00 -0.00 -0.29 -0.04 7.15 6.82 2k11A12 TYR 92 HE2 0.00 0.03 -0.19 -0.04 6.85 6.66 2k11A12 PRO 93 HA -1.76 0.05 0.26 -0.51 4.44 2.48 2k11A12 PRO 93 HB2 -0.37 0.02 -0.04 -0.04 2.28 1.84 2k11A12 PRO 93 HB3 -0.62 0.01 0.07 -0.04 2.02 1.44 2k11A12 PRO 93 HG2 -0.16 0.02 0.04 -0.04 2.03 1.89 2k11A12 PRO 93 HG3 -0.15 0.01 0.07 -0.04 2.03 1.92 2k11A12 PRO 93 HD2 -0.07 0.12 0.31 -0.04 3.68 4.00 2k11A12 PRO 93 HD3 -0.04 0.06 0.19 -0.04 3.65 3.81 2k11A12 ASN 94 H -0.13 0.20 -0.06 -0.55 8.53 7.99 2k11A12 ASN 94 HA -0.15 -0.12 0.36 -0.75 4.76 4.10 2k11A12 ASN 94 HB2 -0.07 -0.12 -0.40 -0.04 2.88 2.26 2k11A12 ASN 94 HB3 -0.10 -0.13 0.09 -0.04 2.79 2.62 2k11A12 ASN 94 HD21 -0.07 -0.04 0.07 -0.04 7.03 6.95 2k11A12 ASN 94 HD22 -0.05 -0.06 0.03 -0.04 7.74 7.61 2k11A12 CYS 95 H -0.21 0.01 0.15 -0.55 8.50 7.90 2k11A12 CYS 95 HA -0.24 0.32 0.81 -0.75 4.58 4.72 2k11A12 CYS 95 HB2 -0.27 -0.03 0.09 -0.04 2.97 2.71 2k11A12 CYS 95 HB3 -0.51 -0.03 0.15 -0.04 2.97 2.54 2k11A12 ALA 96 H -0.24 0.07 -0.02 -0.55 8.40 7.66 2k11A12 ALA 96 HA -0.27 -0.09 0.45 -0.75 4.34 3.68 2k11A12 ALA 96 HB3 -0.10 0.00 0.11 -0.04 1.41 1.38 2k11A12 TYR 97 H -0.25 -0.06 0.31 -0.55 8.29 7.74 2k11A12 TYR 97 HA -0.02 0.22 0.54 -0.75 4.56 4.54 2k11A12 TYR 97 HB2 -0.06 -0.25 -0.19 -0.04 3.06 2.52 2k11A12 TYR 97 HB3 -0.05 -0.11 -0.29 -0.04 2.98 2.48 2k11A12 TYR 97 HD2 -0.06 -0.14 -0.57 -0.04 7.15 6.34 2k11A12 TYR 97 HE2 -0.03 0.10 -0.14 -0.04 6.85 6.74 2k11A12 ARG 98 H 0.12 0.23 0.16 -0.55 8.46 8.41 2k11A12 ARG 98 HA 0.04 0.12 0.95 -0.75 4.34 4.70 2k11A12 ARG 98 HB2 0.04 0.27 0.15 -0.04 1.90 2.32 2k11A12 ARG 98 HB3 0.02 -0.04 -0.01 -0.04 1.80 1.73 2k11A12 ARG 98 HG2 0.02 0.02 -0.08 -0.04 1.67 1.59 2k11A12 ARG 98 HG3 0.02 0.01 -0.07 -0.04 1.67 1.59 2k11A12 ARG 98 HD2 0.01 -0.04 -0.03 -0.04 3.22 3.12 2k11A12 ARG 98 HD3 0.01 -0.00 -0.11 -0.04 3.22 3.09 2k11A12 THR 99 H 0.03 0.19 0.06 -0.55 8.28 8.02 2k11A12 THR 99 HA 0.01 0.37 0.75 -0.75 4.39 4.76 2k11A12 THR 99 HB 0.03 0.23 -0.02 -0.04 4.32 4.52 2k11A12 THR 99 HG23 -0.03 0.03 -0.28 -0.04 1.22 0.90 2k11A12 SER 100 H -0.01 0.62 0.28 -0.55 8.46 8.81 2k11A12 SER 100 HA -0.00 0.23 0.96 -0.75 4.49 4.93 2k11A12 SER 100 HB2 0.00 0.01 -0.03 -0.04 3.95 3.89 2k11A12 SER 100 HB3 0.01 -0.11 0.22 -0.04 3.93 4.00 2k11A12 PRO 101 HA -0.01 0.02 0.57 -0.51 4.44 4.51 2k11A12 PRO 101 HB2 -0.05 -0.05 0.07 -0.04 2.28 2.21 2k11A12 PRO 101 HB3 -0.07 -0.09 0.09 -0.04 2.02 1.91 2k11A12 PRO 101 HG2 -0.02 -0.02 0.16 -0.04 2.03 2.11 2k11A12 PRO 101 HG3 -0.04 -0.05 -0.08 -0.04 2.03 1.82 2k11A12 PRO 101 HD2 -0.01 0.03 0.34 -0.04 3.68 3.99 2k11A12 PRO 101 HD3 -0.03 0.51 0.26 -0.04 3.65 4.35 2k11A12 LYS 102 H 0.03 0.50 0.51 -0.55 8.42 8.91 2k11A12 LYS 102 HA 0.02 0.13 0.76 -0.75 4.32 4.47 2k11A12 LYS 102 HB2 0.04 0.04 0.02 -0.04 1.87 1.92 2k11A12 LYS 102 HB3 0.04 -0.08 0.10 -0.04 1.79 1.81 2k11A12 LYS 102 HG2 0.01 0.14 -0.81 -0.04 1.46 0.76 2k11A12 LYS 102 HG3 0.02 -0.02 -0.16 -0.04 1.46 1.25 2k11A12 LYS 102 HD2 0.02 -0.03 -0.03 -0.04 1.69 1.61 2k11A12 LYS 102 HD3 0.02 -0.04 0.04 -0.04 1.68 1.67 2k11A12 LYS 102 HE2 0.01 -0.07 0.12 -0.04 2.99 3.01 2k11A12 LYS 102 HE3 0.00 0.36 0.15 -0.04 2.99 3.46 2k11A12 GLU 103 H 0.05 0.22 0.12 -0.55 8.60 8.44 2k11A12 GLU 103 HA 0.09 0.17 0.89 -0.75 4.29 4.69 2k11A12 GLU 103 HB2 0.16 -0.03 -0.19 -0.04 2.09 1.98 2k11A12 GLU 103 HB3 0.25 0.01 -0.12 -0.04 1.99 2.09 2k11A12 GLU 103 HG2 0.06 -0.02 -0.03 -0.04 2.34 2.31 2k11A12 GLU 103 HG3 0.05 0.03 0.17 -0.04 2.34 2.55 2k11A12 ARG 104 H 0.03 0.61 0.30 -0.55 8.46 8.86 2k11A12 ARG 104 HA -0.07 0.00 0.59 -0.75 4.34 4.11 2k11A12 ARG 104 HB2 0.06 -0.12 -0.25 -0.04 1.90 1.54 2k11A12 ARG 104 HB3 0.09 0.34 0.04 -0.04 1.80 2.23 2k11A12 ARG 104 HG2 0.11 0.06 0.13 -0.04 1.67 1.93 2k11A12 ARG 104 HG3 0.17 -0.28 0.04 -0.04 1.67 1.56 2k11A12 ARG 104 HD2 0.05 -0.09 0.23 -0.04 3.22 3.36 2k11A12 ARG 104 HD3 0.05 -0.04 0.04 -0.04 3.22 3.23 2k11A12 HIS 105 H 0.03 0.10 -0.00 -0.55 8.41 7.99 2k11A12 HIS 105 HA 0.01 0.15 0.28 -0.75 4.63 4.32 2k11A12 HIS 105 HB2 0.02 -0.09 -0.13 -0.04 3.26 3.02 2k11A12 HIS 105 HB3 0.01 0.15 0.12 -0.04 3.20 3.43 2k11A12 HIS 105 HD2 0.02 0.03 -0.24 -0.04 6.97 6.74 2k11A12 HIS 105 HE1 0.00 0.20 -0.37 -0.04 7.75 7.54 2k11A12 ILE 106 H 0.11 0.17 0.28 -0.55 8.25 8.26 2k11A12 ILE 106 HA 0.10 0.06 0.77 -0.75 4.18 4.36 2k11A12 ILE 106 HB -0.11 0.00 -0.10 -0.04 1.89 1.64 2k11A12 ILE 106 HG12 0.10 0.11 -0.29 -0.04 1.49 1.37 2k11A12 ILE 106 HG13 0.02 -0.08 0.01 -0.04 1.21 1.12 2k11A12 ILE 106 HG23 0.37 0.08 -0.01 -0.04 0.93 1.33 2k11A12 ILE 106 HD13 0.18 0.01 -0.12 -0.04 0.88 0.91 2k11A12 ILE 107 H -0.04 0.63 0.29 -0.55 8.25 8.58 2k11A12 ILE 107 HA -0.09 0.40 1.20 -0.75 4.18 4.94 2k11A12 ILE 107 HB -0.03 -0.15 0.17 -0.04 1.89 1.84 2k11A12 ILE 107 HG12 -0.01 0.00 -0.16 -0.04 1.49 1.28 2k11A12 ILE 107 HG13 0.00 -0.19 -0.46 -0.04 1.21 0.53 2k11A12 ILE 107 HG23 -0.05 0.05 -0.21 -0.04 0.93 0.67 2k11A12 ILE 107 HD13 0.03 -0.04 -0.19 -0.04 0.88 0.64 2k11A12 VAL 108 H -0.15 0.52 0.32 -0.55 8.24 8.38 2k11A12 VAL 108 HA -0.22 0.02 1.05 -0.75 4.13 4.22 2k11A12 VAL 108 HB -0.36 0.03 0.03 -0.04 2.12 1.77 2k11A12 VAL 108 HG13 -0.68 0.02 -0.06 -0.04 0.97 0.20 2k11A12 VAL 108 HG23 -0.21 -0.01 -0.06 -0.04 0.95 0.64 2k11A12 ALA 109 H 0.01 0.51 0.12 -0.55 8.40 8.49 2k11A12 ALA 109 HA -0.12 0.44 1.07 -0.75 4.34 4.97 2k11A12 ALA 109 HB3 -0.30 -0.03 -0.08 -0.04 1.41 0.96 2k11A12 CYS 110 H 0.00 0.39 0.16 -0.55 8.50 8.51 2k11A12 CYS 110 HA -0.30 -0.05 0.97 -0.75 4.58 4.44 2k11A12 CYS 110 HB2 -0.57 -0.01 -0.41 -0.04 2.97 1.94 2k11A12 CYS 110 HB3 -0.36 -0.17 -0.89 -0.04 2.97 1.51 2k11A12 GLU 111 H -0.26 0.58 0.37 -0.55 8.60 8.74 2k11A12 GLU 111 HA -0.37 0.12 0.46 -0.75 4.29 3.74 2k11A12 GLU 111 HB2 -0.12 -0.02 -0.35 -0.04 2.09 1.56 2k11A12 GLU 111 HB3 -0.04 -0.04 0.02 -0.04 1.99 1.88 2k11A12 GLU 111 HG2 0.05 -0.08 0.15 -0.04 2.34 2.42 2k11A12 GLU 111 HG3 -0.08 0.28 0.21 -0.04 2.34 2.70 2k11A12 GLY 112 H 0.10 0.11 0.15 -0.55 8.43 8.24 2k11A12 GLY 112 HA2 0.07 0.01 0.33 -0.51 4.01 3.91 2k11A12 GLY 112 HA3 0.04 0.09 0.67 -0.51 4.01 4.30 2k11A12 SER 113 H 0.06 0.15 0.15 -0.55 8.46 8.28 2k11A12 SER 113 HA 0.12 -0.07 0.46 -0.75 4.49 4.25 2k11A12 SER 113 HB2 0.06 -0.03 -0.29 -0.04 3.95 3.65 2k11A12 SER 113 HB3 0.04 -0.00 0.03 -0.04 3.93 3.96 2k11A12 PRO 114 HA 0.10 0.10 0.28 -0.51 4.44 4.41 2k11A12 PRO 114 HB2 0.16 0.08 -0.05 -0.04 2.28 2.43 2k11A12 PRO 114 HB3 0.07 0.04 0.07 -0.04 2.02 2.15 2k11A12 PRO 114 HG2 0.08 0.02 -0.14 -0.04 2.03 1.95 2k11A12 PRO 114 HG3 0.06 0.04 0.01 -0.04 2.03 2.10 2k11A12 PRO 114 HD2 0.05 0.07 0.27 -0.04 3.68 4.03 2k11A12 PRO 114 HD3 0.04 0.09 0.18 -0.04 3.65 3.93 2k11A12 TYR 115 H 0.34 0.12 -0.00 -0.55 8.29 8.20 2k11A12 TYR 115 HA 0.00 0.12 0.27 -0.75 4.56 4.19 2k11A12 TYR 115 HB2 0.35 -0.05 0.08 -0.04 3.06 3.41 2k11A12 TYR 115 HB3 -0.18 0.03 0.01 -0.04 2.98 2.81 2k11A12 TYR 115 HD2 -0.16 0.10 -0.17 -0.04 7.15 6.88 2k11A12 TYR 115 HE2 0.00 0.01 -0.01 -0.04 6.85 6.81 2k11A12 VAL 116 H -0.09 0.41 0.20 -0.55 8.24 8.21 2k11A12 VAL 116 HA -0.13 0.19 0.80 -0.75 4.13 4.23 2k11A12 VAL 116 HB -0.02 0.01 -0.02 -0.04 2.12 2.04 2k11A12 VAL 116 HG13 0.05 0.04 -0.41 -0.04 0.97 0.61 2k11A12 VAL 116 HG23 -0.02 0.03 -0.13 -0.04 0.95 0.78 2k11A12 PRO 117 HA -0.44 0.06 0.23 -0.51 4.44 3.78 2k11A12 PRO 117 HB2 -1.20 0.04 -0.07 -0.04 2.28 1.01 2k11A12 PRO 117 HB3 -0.36 0.06 -0.07 -0.04 2.02 1.60 2k11A12 PRO 117 HG2 0.08 0.02 0.06 -0.04 2.03 2.15 2k11A12 PRO 117 HG3 -0.01 0.01 -0.10 -0.04 2.03 1.89 2k11A12 PRO 117 HD2 -0.06 0.06 0.11 -0.04 3.68 3.76 2k11A12 PRO 117 HD3 -0.17 0.19 0.02 -0.04 3.65 3.64 2k11A12 VAL 118 H -0.38 0.52 0.39 -0.55 8.24 8.22 2k11A12 VAL 118 HA -0.11 0.12 0.85 -0.75 4.13 4.24 2k11A12 VAL 118 HB 0.00 -0.04 0.14 -0.04 2.12 2.18 2k11A12 VAL 118 HG13 -0.05 0.01 -0.06 -0.04 0.97 0.82 2k11A12 VAL 118 HG23 -0.11 0.09 0.05 -0.04 0.95 0.94 2k11A12 HIS 119 H -0.81 0.13 -0.08 -0.55 8.41 7.10 2k11A12 HIS 119 HA 0.41 0.11 0.48 -0.75 4.63 4.88 2k11A12 HIS 119 HB2 0.07 0.12 0.13 -0.04 3.26 3.55 2k11A12 HIS 119 HB3 -0.08 0.02 -0.18 -0.04 3.20 2.92 2k11A12 HIS 119 HD2 0.07 0.01 0.01 -0.04 6.97 7.01 2k11A12 HIS 119 HE1 -0.00 -0.08 -0.40 -0.04 7.75 7.22 2k11A12 PHE 120 H -0.21 0.25 0.16 -0.55 8.34 7.98 2k11A12 PHE 120 HA -0.06 0.09 1.02 -0.75 4.62 4.92 2k11A12 PHE 120 HB2 -1.84 -0.02 -0.00 -0.04 3.15 1.24 2k11A12 PHE 120 HB3 -0.68 0.06 -0.01 -0.04 3.06 2.40 2k11A12 PHE 120 HD2 -0.25 -0.00 -0.25 -0.04 7.28 6.73 2k11A12 PHE 120 HE2 -0.01 -0.08 -0.21 -0.04 7.38 7.04 2k11A12 PHE 120 HZ 0.01 -0.00 -0.13 -0.04 7.32 7.16 2k11A12 ASP 121 H -0.18 0.49 0.38 -0.55 8.40 8.54 2k11A12 ASP 121 HA 0.18 0.13 0.83 -0.75 4.63 5.02 2k11A12 ASP 121 HB2 0.05 0.03 -0.04 -0.04 2.71 2.70 2k11A12 ASP 121 HB3 0.05 -0.05 0.16 -0.04 2.70 2.82 2k11A12 ALA 122 H 0.09 0.34 0.33 -0.55 8.40 8.62 2k11A12 ALA 122 HA 0.22 0.08 0.43 -0.75 4.34 4.32 2k11A12 ALA 122 HB3 0.08 0.06 -0.03 -0.04 1.41 1.49 2k11A12 SER 123 H 0.14 0.14 0.14 -0.55 8.46 8.33 2k11A12 SER 123 HA 0.18 0.03 0.77 -0.75 4.49 4.71 2k11A12 SER 123 HB2 0.09 -0.04 0.05 -0.04 3.95 4.00 2k11A12 SER 123 HB3 0.11 0.20 0.09 -0.04 3.93 4.30 2k11A12 VAL 124 H 0.12 0.60 -0.06 -0.55 8.24 8.35 2k11A12 VAL 124 HA 0.05 0.18 0.72 -0.75 4.13 4.33 2k11A12 VAL 124 HB 0.11 -0.06 -0.26 -0.04 2.12 1.87 2k11A12 VAL 124 HG13 -0.01 0.02 0.01 -0.04 0.97 0.95 2k11A12 VAL 124 HG23 0.06 -0.02 -0.34 -0.04 0.95 0.61 2k11A12 GLU 125 H 0.04 0.11 0.12 -0.55 8.60 8.32 2k11A12 GLU 125 HA 0.07 0.21 0.79 -0.75 4.29 4.60 2k11A12 GLU 125 HB2 0.03 -0.02 0.13 -0.04 2.09 2.19 2k11A12 GLU 125 HB3 0.03 0.02 -0.04 -0.04 1.99 1.96 2k11A12 GLU 125 HG2 0.04 0.05 0.00 -0.04 2.34 2.39 2k11A12 GLU 125 HG3 0.03 0.02 -0.05 -0.04 2.34 2.30 2k11A12 ASP 126 H 0.02 0.15 0.17 -0.55 8.40 8.18 2k11A12 ASP 126 HA 0.11 0.13 0.55 -0.75 4.63 4.67 2k11A12 ASP 126 HB2 0.03 0.04 -0.30 -0.04 2.71 2.43 2k11A12 ASP 126 HB3 0.00 -0.00 -0.09 -0.04 2.70 2.57 2k11A12 SER 127 H -0.06 0.18 0.03 -0.55 8.46 8.06 2k11A12 SER 127 HA -0.35 0.12 0.17 -0.75 4.49 3.67 2k11A12 SER 127 HB2 -0.16 0.03 0.06 -0.04 3.95 3.84 2k11A12 SER 127 HB3 -0.05 0.00 0.08 -0.04 3.93 3.93