============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 8 rings ring int. center anis. iso. TYR 6 0.840 3.313 -2.776 6.644 -99.200 -91.000 TYR 7 0.840 -1.143 -12.100 10.322 -99.200 -91.000 PHE 21 1.000 5.529 9.034 3.290 -99.200 -91.000 TYR 38 0.840 8.168 -1.084 2.426 -99.200 -91.000 PHE 42 1.000 4.527 -2.526 -1.102 -99.200 -91.000 TYR 47 0.840 -2.467 -4.860 -8.600 -99.200 -91.000 PHE 53 1.000 2.945 -15.459 -6.510 -99.200 -91.000 PHE 84 1.000 -6.353 -10.013 8.237 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2k22A12 MET 1 HA 0.03 0.07 0.40 -0.75 4.52 4.26 2k22A12 MET 1 HB3 0.01 0.02 0.07 -0.04 2.03 2.08 2k22A12 MET 1 HG3 0.03 -0.01 -0.05 -0.04 2.56 2.49 2k22A12 MET 1 HE3 0.00 0.01 -0.05 -0.04 2.10 2.02 2k22A12 MET 1 HB2 -0.00 -0.10 0.02 -0.04 2.15 2.02 2k22A12 MET 1 HG2 0.02 0.05 -0.32 -0.04 2.63 2.34 2k22A12 VAL 2 H 0.08 0.59 0.36 -0.55 8.24 8.72 2k22A12 VAL 2 HA 0.04 0.32 0.98 -0.75 4.13 4.71 2k22A12 VAL 2 HB 0.05 -0.09 -0.03 -0.04 2.12 2.01 2k22A12 VAL 2 HG13 0.06 0.00 -0.21 -0.04 0.97 0.78 2k22A12 VAL 2 HG23 0.13 0.00 0.07 -0.04 0.95 1.11 2k22A12 THR 3 H 0.02 0.24 0.20 -0.55 8.28 8.19 2k22A12 THR 3 HA 0.02 0.17 1.04 -0.75 4.39 4.88 2k22A12 THR 3 HB -0.00 -0.06 0.15 -0.04 4.32 4.37 2k22A12 THR 3 HG23 -0.01 0.01 -0.09 -0.04 1.22 1.09 2k22A12 VAL 4 H -0.03 0.27 0.18 -0.55 8.24 8.11 2k22A12 VAL 4 HA -0.07 0.19 0.87 -0.75 4.13 4.37 2k22A12 VAL 4 HB -0.08 0.04 0.05 -0.04 2.12 2.10 2k22A12 VAL 4 HG13 -0.02 -0.00 -0.12 -0.04 0.97 0.79 2k22A12 VAL 4 HG23 0.07 -0.01 -0.13 -0.04 0.95 0.83 2k22A12 ARG 5 H -0.17 0.13 0.19 -0.55 8.46 8.06 2k22A12 ARG 5 HA -0.37 0.20 1.00 -0.75 4.34 4.41 2k22A12 ARG 5 HB3 -0.01 -0.26 0.23 -0.04 1.80 1.72 2k22A12 ARG 5 HG3 -0.05 0.03 0.09 -0.04 1.67 1.70 2k22A12 ARG 5 HD3 0.06 0.02 -0.00 -0.04 3.22 3.25 2k22A12 ARG 5 HB2 -0.05 0.16 0.14 -0.04 1.90 2.11 2k22A12 ARG 5 HG2 -0.00 0.11 0.03 -0.04 1.67 1.77 2k22A12 ARG 5 HD2 0.10 -0.04 -0.01 -0.04 3.22 3.23 2k22A12 TYR 6 H -0.18 0.24 0.19 -0.55 8.29 8.00 2k22A12 TYR 6 HA 0.04 0.11 0.88 -0.75 4.56 4.85 2k22A12 TYR 6 HB3 -0.02 -0.13 -0.08 -0.04 2.98 2.70 2k22A12 TYR 6 HD2 -0.01 -0.02 -0.14 -0.04 7.15 6.94 2k22A12 TYR 6 HE2 0.01 -0.01 -0.03 -0.04 6.85 6.78 2k22A12 TYR 6 HB2 -0.03 0.07 -0.13 -0.04 3.06 2.93 2k22A12 TYR 7 H 0.20 -0.09 0.01 -0.55 8.29 7.85 2k22A12 TYR 7 HA -0.05 0.30 0.95 -0.75 4.56 5.00 2k22A12 TYR 7 HB3 -0.11 -0.27 0.17 -0.04 2.98 2.73 2k22A12 TYR 7 HD2 -0.19 -0.02 -0.05 -0.04 7.15 6.85 2k22A12 TYR 7 HE2 -0.11 0.01 -0.02 -0.04 6.85 6.69 2k22A12 TYR 7 HB2 -0.21 0.15 -0.04 -0.04 3.06 2.92 2k22A12 ALA 8 H 0.18 -0.12 0.17 -0.55 8.40 8.08 2k22A12 ALA 8 HA -0.01 0.25 0.70 -0.75 4.34 4.52 2k22A12 ALA 8 HB3 0.09 0.05 -0.04 -0.04 1.41 1.47 2k22A12 THR 9 H 0.10 0.02 0.18 -0.55 8.28 8.03 2k22A12 THR 9 HA 0.05 0.14 0.43 -0.75 4.39 4.26 2k22A12 THR 9 HB 0.08 -0.02 0.17 -0.04 4.32 4.52 2k22A12 THR 9 HG23 0.11 -0.04 -0.02 -0.04 1.22 1.22 2k22A12 LEU 10 H 0.04 -0.12 -0.54 -0.55 8.37 7.20 2k22A12 LEU 10 HA -0.12 0.25 0.74 -0.75 4.35 4.46 2k22A12 LEU 10 HB3 -0.52 0.11 0.03 -0.04 1.64 1.21 2k22A12 LEU 10 HG 0.03 0.09 -0.12 -0.04 1.64 1.60 2k22A12 LEU 10 HD13 0.17 -0.01 -0.37 -0.04 0.93 0.69 2k22A12 LEU 10 HD23 0.26 0.03 -0.09 -0.04 0.89 1.04 2k22A12 LEU 10 HB2 0.06 -0.14 -0.01 -0.04 1.64 1.50 2k22A12 ARG 11 H -0.08 0.43 -0.39 -0.55 8.46 7.86 2k22A12 ARG 11 HA -0.13 0.14 0.55 -0.75 4.34 4.14 2k22A12 ARG 11 HB3 -0.06 0.21 0.17 -0.04 1.80 2.09 2k22A12 ARG 11 HG3 -0.08 -0.07 -0.18 -0.04 1.67 1.31 2k22A12 ARG 11 HD3 -0.04 0.02 0.01 -0.04 3.22 3.17 2k22A12 ARG 11 HB2 -0.06 0.01 0.02 -0.04 1.90 1.83 2k22A12 ARG 11 HG2 -0.07 0.01 -0.17 -0.04 1.67 1.40 2k22A12 ARG 11 HD2 -0.05 0.02 -0.00 -0.04 3.22 3.14 2k22A12 PRO 12 HA -0.10 0.11 0.41 -0.51 4.44 4.34 2k22A12 PRO 12 HB3 -0.06 0.04 0.10 -0.04 2.02 2.07 2k22A12 PRO 12 HG3 -0.04 0.07 0.04 -0.04 2.03 2.05 2k22A12 PRO 12 HD3 -0.06 0.19 0.14 -0.04 3.65 3.88 2k22A12 PRO 12 HB2 -0.07 0.05 0.04 -0.04 2.28 2.27 2k22A12 PRO 12 HG2 -0.07 0.07 -0.05 -0.04 2.03 1.93 2k22A12 PRO 12 HD2 -0.08 -0.08 0.07 -0.04 3.68 3.54 2k22A12 ILE 13 H -0.28 0.04 -1.06 -0.55 8.25 6.40 2k22A12 ILE 13 HA -0.36 0.26 0.81 -0.75 4.18 4.14 2k22A12 ILE 13 HB -0.64 0.01 0.12 -0.04 1.89 1.34 2k22A12 ILE 13 HG13 -0.45 0.04 -0.22 -0.04 1.21 0.53 2k22A12 ILE 13 HG23 -0.05 0.03 -0.20 -0.04 0.93 0.67 2k22A12 ILE 13 HD13 0.07 0.04 -0.04 -0.04 0.88 0.91 2k22A12 ILE 13 HG12 -0.18 -0.05 -0.15 -0.04 1.49 1.06 2k22A12 THR 14 H -0.39 0.17 -0.24 -0.55 8.28 7.27 2k22A12 THR 14 HA -0.75 0.21 0.74 -0.75 4.39 3.83 2k22A12 THR 14 HB -0.89 0.18 -0.11 -0.04 4.32 3.46 2k22A12 THR 14 HG23 -0.20 -0.05 0.05 -0.04 1.22 0.98 2k22A12 LYS 15 H -0.21 0.03 -0.03 -0.55 8.42 7.65 2k22A12 LYS 15 HA -0.05 0.02 0.27 -0.75 4.32 3.81 2k22A12 LYS 15 HB3 0.01 0.19 0.05 -0.04 1.79 1.99 2k22A12 LYS 15 HG3 -0.00 0.00 0.11 -0.04 1.46 1.53 2k22A12 LYS 15 HD3 -0.01 -0.02 0.03 -0.04 1.68 1.64 2k22A12 LYS 15 HE3 0.05 0.02 -0.06 -0.04 2.99 2.96 2k22A12 LYS 15 HB2 0.03 -0.03 -0.25 -0.04 1.87 1.58 2k22A12 LYS 15 HG2 0.02 -0.00 0.00 -0.04 1.46 1.44 2k22A12 LYS 15 HD2 0.00 -0.02 0.01 -0.04 1.69 1.64 2k22A12 LYS 15 HE2 0.03 0.02 -0.01 -0.04 2.99 2.99 2k22A12 LYS 16 H -0.11 0.06 -0.33 -0.55 8.42 7.47 2k22A12 LYS 16 HA -0.06 -0.02 0.24 -0.75 4.32 3.73 2k22A12 LYS 16 HB3 -0.03 -0.02 0.21 -0.04 1.79 1.91 2k22A12 LYS 16 HG3 -0.05 -0.04 -0.12 -0.04 1.46 1.21 2k22A12 LYS 16 HD3 -0.03 -0.03 -0.03 -0.04 1.68 1.55 2k22A12 LYS 16 HE3 -0.02 0.03 -0.01 -0.04 2.99 2.95 2k22A12 LYS 16 HB2 -0.03 0.14 -0.23 -0.04 1.87 1.71 2k22A12 LYS 16 HG2 -0.05 -0.00 -0.01 -0.04 1.46 1.36 2k22A12 LYS 16 HD2 -0.03 0.00 0.01 -0.04 1.69 1.63 2k22A12 LYS 16 HE2 -0.03 -0.00 -0.06 -0.04 2.99 2.86 2k22A12 LYS 17 H -0.03 0.28 -0.24 -0.55 8.42 7.87 2k22A12 LYS 17 HA 0.03 -0.06 0.40 -0.75 4.32 3.94 2k22A12 LYS 17 HB3 0.02 0.05 -0.22 -0.04 1.79 1.61 2k22A12 LYS 17 HG3 0.03 -0.08 0.11 -0.04 1.46 1.48 2k22A12 LYS 17 HD3 0.03 -0.03 -0.08 -0.04 1.68 1.56 2k22A12 LYS 17 HE3 0.03 0.07 0.00 -0.04 2.99 3.05 2k22A12 LYS 17 HB2 0.01 0.20 0.12 -0.04 1.87 2.16 2k22A12 LYS 17 HG2 0.05 0.03 -0.34 -0.04 1.46 1.17 2k22A12 LYS 17 HD2 0.02 0.01 -0.00 -0.04 1.69 1.68 2k22A12 LYS 17 HE2 0.02 -0.06 -0.00 -0.04 2.99 2.91 2k22A12 GLU 18 H 0.07 0.13 0.17 -0.55 8.60 8.42 2k22A12 GLU 18 HA 0.28 0.20 0.98 -0.75 4.29 5.00 2k22A12 GLU 18 HB3 0.05 -0.04 0.13 -0.04 1.99 2.09 2k22A12 GLU 18 HG3 -0.12 0.08 0.16 -0.04 2.34 2.42 2k22A12 GLU 18 HB2 0.15 -0.05 0.05 -0.04 2.09 2.19 2k22A12 GLU 18 HG2 0.01 -0.00 -0.13 -0.04 2.34 2.18 2k22A12 GLU 19 H 0.16 0.25 0.25 -0.55 8.60 8.72 2k22A12 GLU 19 HA 0.06 0.11 0.72 -0.75 4.29 4.43 2k22A12 GLU 19 HB3 0.07 0.07 -0.11 -0.04 1.99 1.98 2k22A12 GLU 19 HG3 0.14 0.00 -0.13 -0.04 2.34 2.32 2k22A12 GLU 19 HB2 0.08 0.03 0.12 -0.04 2.09 2.28 2k22A12 GLU 19 HG2 0.13 0.01 -0.12 -0.04 2.34 2.32 2k22A12 THR 20 H 0.06 0.11 0.19 -0.55 8.28 8.09 2k22A12 THR 20 HA 0.09 0.25 1.04 -0.75 4.39 5.01 2k22A12 THR 20 HB 0.04 0.03 0.03 -0.04 4.32 4.38 2k22A12 THR 20 HG23 0.03 -0.00 -0.09 -0.04 1.22 1.11 2k22A12 PHE 21 H 0.16 0.58 0.40 -0.55 8.34 8.92 2k22A12 PHE 21 HA 0.00 0.16 0.96 -0.75 4.62 5.00 2k22A12 PHE 21 HB3 0.01 -0.04 0.04 -0.04 3.06 3.03 2k22A12 PHE 21 HD2 -0.00 0.00 -0.07 -0.04 7.28 7.17 2k22A12 PHE 21 HE2 -0.01 -0.02 0.00 -0.04 7.38 7.30 2k22A12 PHE 21 HZ -0.02 -0.02 0.01 -0.04 7.32 7.25 2k22A12 PHE 21 HB2 0.01 0.03 -0.07 -0.04 3.15 3.07 2k22A12 ASN 22 H -0.61 0.21 0.22 -0.55 8.53 7.80 2k22A12 ASN 22 HA -0.01 0.26 0.97 -0.75 4.76 5.22 2k22A12 ASN 22 HB3 -0.16 0.00 0.01 -0.04 2.79 2.60 2k22A12 ASN 22 HD21 -0.06 -0.01 -0.02 -0.04 7.03 6.90 2k22A12 ASN 22 HD22 -0.03 0.01 0.01 -0.04 7.74 7.68 2k22A12 ASN 22 HB2 -0.10 0.01 -0.08 -0.04 2.88 2.67 2k22A12 GLY 23 H -0.01 0.24 0.04 -0.55 8.43 8.14 2k22A12 GLY 23 HA2 -0.02 0.02 0.37 -0.51 4.01 3.87 2k22A12 GLY 23 HA3 0.00 0.20 0.92 -0.51 4.01 4.63 2k22A12 ILE 24 H 0.11 0.21 -0.17 -0.55 8.25 7.85 2k22A12 ILE 24 HA 0.04 0.21 0.93 -0.75 4.18 4.59 2k22A12 ILE 24 HB 0.07 0.05 -0.07 -0.04 1.89 1.89 2k22A12 ILE 24 HG13 0.03 -0.06 0.09 -0.04 1.21 1.22 2k22A12 ILE 24 HG23 0.09 0.00 -0.12 -0.04 0.93 0.86 2k22A12 ILE 24 HD13 0.03 0.01 -0.04 -0.04 0.88 0.84 2k22A12 ILE 24 HG12 0.03 -0.14 -0.07 -0.04 1.49 1.27 2k22A12 SER 25 H 0.03 0.13 0.06 -0.55 8.46 8.13 2k22A12 SER 25 HA 0.03 0.37 0.91 -0.75 4.49 5.05 2k22A12 SER 25 HB3 0.02 0.07 0.04 -0.04 3.93 4.02 2k22A12 SER 25 HB2 0.02 -0.05 0.20 -0.04 3.95 4.07 2k22A12 LYS 26 H 0.03 0.22 -0.20 -0.55 8.42 7.92 2k22A12 LYS 26 HA 0.01 0.34 0.78 -0.75 4.32 4.69 2k22A12 LYS 26 HB3 0.01 -0.27 -0.05 -0.04 1.79 1.44 2k22A12 LYS 26 HG3 0.00 0.19 -0.11 -0.04 1.46 1.50 2k22A12 LYS 26 HD3 0.01 0.11 0.03 -0.04 1.68 1.79 2k22A12 LYS 26 HE3 0.01 -0.05 -0.04 -0.04 2.99 2.87 2k22A12 LYS 26 HB2 0.01 -0.03 -0.22 -0.04 1.87 1.59 2k22A12 LYS 26 HG2 0.00 -0.08 -0.00 -0.04 1.46 1.34 2k22A12 LYS 26 HD2 0.00 0.22 -0.13 -0.04 1.69 1.75 2k22A12 LYS 26 HE2 0.01 -0.08 -0.10 -0.04 2.99 2.78 2k22A12 ILE 27 H 0.00 0.58 0.18 -0.55 8.25 8.46 2k22A12 ILE 27 HA 0.01 0.09 0.60 -0.75 4.18 4.13 2k22A12 ILE 27 HB -0.01 0.10 0.20 -0.04 1.89 2.13 2k22A12 ILE 27 HG13 -0.00 0.02 0.01 -0.04 1.21 1.20 2k22A12 ILE 27 HG23 -0.03 -0.05 -0.03 -0.04 0.93 0.79 2k22A12 ILE 27 HD13 0.01 -0.02 -0.10 -0.04 0.88 0.73 2k22A12 ILE 27 HG12 0.00 0.18 -0.09 -0.04 1.49 1.54 2k22A12 SER 28 H -0.01 0.37 0.09 -0.55 8.46 8.37 2k22A12 SER 28 HA -0.03 0.05 0.40 -0.75 4.49 4.17 2k22A12 SER 28 HB3 -0.00 -0.02 -0.01 -0.04 3.93 3.85 2k22A12 SER 28 HB2 -0.01 0.16 -0.00 -0.04 3.95 4.06 2k22A12 GLU 29 H 0.00 0.10 -0.22 -0.55 8.60 7.93 2k22A12 GLU 29 HA -0.01 0.13 0.44 -0.75 4.29 4.09 2k22A12 GLU 29 HB3 0.02 -0.01 -0.04 -0.04 1.99 1.93 2k22A12 GLU 29 HG3 0.02 0.02 -0.18 -0.04 2.34 2.15 2k22A12 GLU 29 HB2 0.01 0.02 0.00 -0.04 2.09 2.08 2k22A12 GLU 29 HG2 0.05 0.01 -0.10 -0.04 2.34 2.27 2k22A12 LEU 30 H 0.00 0.19 -0.36 -0.55 8.37 7.65 2k22A12 LEU 30 HA -0.05 0.06 0.32 -0.75 4.35 3.93 2k22A12 LEU 30 HB3 0.01 -0.04 0.25 -0.04 1.64 1.82 2k22A12 LEU 30 HG 0.03 -0.01 -0.29 -0.04 1.64 1.34 2k22A12 LEU 30 HD13 -0.00 -0.01 -0.07 -0.04 0.93 0.80 2k22A12 LEU 30 HD23 0.04 -0.00 -0.12 -0.04 0.89 0.77 2k22A12 LEU 30 HB2 0.03 0.10 0.09 -0.04 1.64 1.82 2k22A12 LEU 31 H -0.01 0.59 -0.18 -0.55 8.37 8.23 2k22A12 LEU 31 HA 0.09 0.06 0.46 -0.75 4.35 4.21 2k22A12 LEU 31 HB3 -0.05 -0.02 -0.06 -0.04 1.64 1.47 2k22A12 LEU 31 HG 0.01 -0.01 0.01 -0.04 1.64 1.62 2k22A12 LEU 31 HD13 -0.10 -0.01 -0.05 -0.04 0.93 0.73 2k22A12 LEU 31 HD23 0.12 -0.00 -0.06 -0.04 0.89 0.90 2k22A12 LEU 31 HB2 -0.03 0.17 0.15 -0.04 1.64 1.88 2k22A12 GLU 32 H -0.02 0.46 -0.13 -0.55 8.60 8.36 2k22A12 GLU 32 HA -0.02 -0.00 0.35 -0.75 4.29 3.86 2k22A12 GLU 32 HB3 -0.02 -0.02 0.15 -0.04 1.99 2.06 2k22A12 GLU 32 HG3 -0.01 -0.03 0.03 -0.04 2.34 2.29 2k22A12 GLU 32 HB2 -0.02 0.10 0.17 -0.04 2.09 2.30 2k22A12 GLU 32 HG2 -0.02 -0.01 -0.08 -0.04 2.34 2.19 2k22A12 ARG 33 H -0.07 0.55 -0.46 -0.55 8.46 7.93 2k22A12 ARG 33 HA -0.09 0.03 0.47 -0.75 4.34 3.99 2k22A12 ARG 33 HB3 -0.31 0.11 0.13 -0.04 1.80 1.69 2k22A12 ARG 33 HG3 -0.33 -0.04 -0.16 -0.04 1.67 1.10 2k22A12 ARG 33 HD3 0.03 -0.02 -0.02 -0.04 3.22 3.17 2k22A12 ARG 33 HB2 -0.13 0.02 0.08 -0.04 1.90 1.82 2k22A12 ARG 33 HG2 -0.89 0.00 -0.05 -0.04 1.67 0.69 2k22A12 ARG 33 HD2 -0.05 -0.02 0.02 -0.04 3.22 3.12 2k22A12 LEU 34 H -0.12 0.47 -0.05 -0.55 8.37 8.13 2k22A12 LEU 34 HA -0.39 0.02 0.42 -0.75 4.35 3.65 2k22A12 LEU 34 HB3 -0.07 -0.04 -0.02 -0.04 1.64 1.47 2k22A12 LEU 34 HG -0.04 -0.03 0.00 -0.04 1.64 1.53 2k22A12 LEU 34 HD13 -0.52 -0.01 0.02 -0.04 0.93 0.38 2k22A12 LEU 34 HD23 -0.32 0.05 0.04 -0.04 0.89 0.62 2k22A12 LEU 34 HB2 0.10 0.11 0.20 -0.04 1.64 2.01 2k22A12 LYS 35 H 0.06 0.60 -0.38 -0.55 8.42 8.15 2k22A12 LYS 35 HA 0.30 -0.04 0.34 -0.75 4.32 4.17 2k22A12 LYS 35 HB3 0.01 0.26 0.11 -0.04 1.79 2.13 2k22A12 LYS 35 HG3 0.02 -0.05 -0.10 -0.04 1.46 1.30 2k22A12 LYS 35 HD3 -0.01 0.01 -0.03 -0.04 1.68 1.61 2k22A12 LYS 35 HE3 -0.02 -0.03 -0.01 -0.04 2.99 2.89 2k22A12 LYS 35 HB2 -0.01 -0.02 0.02 -0.04 1.87 1.83 2k22A12 LYS 35 HG2 0.01 0.01 -0.25 -0.04 1.46 1.19 2k22A12 LYS 35 HD2 -0.04 -0.01 -0.03 -0.04 1.69 1.56 2k22A12 LYS 35 HE2 -0.00 -0.03 -0.07 -0.04 2.99 2.85 2k22A12 VAL 36 H -0.02 0.38 -0.24 -0.55 8.24 7.81 2k22A12 VAL 36 HA 0.01 -0.00 0.47 -0.75 4.13 3.86 2k22A12 VAL 36 HB -0.04 0.11 0.08 -0.04 2.12 2.24 2k22A12 VAL 36 HG13 -0.01 -0.01 -0.05 -0.04 0.97 0.86 2k22A12 VAL 36 HG23 -0.01 -0.01 0.02 -0.04 0.95 0.91 2k22A12 GLU 37 H -0.14 0.35 -0.15 -0.55 8.60 8.11 2k22A12 GLU 37 HA -0.12 -0.00 0.34 -0.75 4.29 3.75 2k22A12 GLU 37 HB3 -0.51 -0.01 -0.03 -0.04 1.99 1.40 2k22A12 GLU 37 HG3 -0.24 0.22 -0.03 -0.04 2.34 2.24 2k22A12 GLU 37 HB2 -0.60 0.05 0.22 -0.04 2.09 1.72 2k22A12 GLU 37 HG2 -0.16 -0.04 0.01 -0.04 2.34 2.12 2k22A12 TYR 38 H -0.21 0.51 -0.14 -0.55 8.29 7.90 2k22A12 TYR 38 HA -0.05 0.12 0.71 -0.75 4.56 4.59 2k22A12 TYR 38 HB3 -0.06 -0.13 0.06 -0.04 2.98 2.80 2k22A12 TYR 38 HD2 -0.74 -0.06 -0.12 -0.04 7.15 6.18 2k22A12 TYR 38 HE2 -0.44 -0.08 -0.10 -0.04 6.85 6.19 2k22A12 TYR 38 HB2 0.03 -0.00 0.09 -0.04 3.06 3.14 2k22A12 GLY 39 H 0.15 0.43 -0.00 -0.55 8.43 8.46 2k22A12 GLY 39 HA2 0.06 0.09 0.36 -0.51 4.01 4.00 2k22A12 GLY 39 HA3 0.08 0.12 0.98 -0.51 4.01 4.67 2k22A12 SER 40 H 0.04 0.20 0.19 -0.55 8.46 8.34 2k22A12 SER 40 HA 0.03 0.11 0.49 -0.75 4.49 4.36 2k22A12 SER 40 HB3 0.00 0.02 0.05 -0.04 3.93 3.97 2k22A12 SER 40 HB2 0.01 0.01 0.11 -0.04 3.95 4.04 2k22A12 GLU 41 H 0.05 0.14 -0.14 -0.55 8.60 8.10 2k22A12 GLU 41 HA 0.00 0.06 0.31 -0.75 4.29 3.91 2k22A12 GLU 41 HB3 0.01 0.03 -0.02 -0.04 1.99 1.97 2k22A12 GLU 41 HG3 0.02 0.02 0.06 -0.04 2.34 2.41 2k22A12 GLU 41 HB2 0.06 0.07 -0.06 -0.04 2.09 2.11 2k22A12 GLU 41 HG2 0.00 -0.03 0.04 -0.04 2.34 2.31 2k22A12 PHE 42 H 0.22 0.22 -0.54 -0.55 8.34 7.68 2k22A12 PHE 42 HA 0.01 0.06 0.35 -0.75 4.62 4.29 2k22A12 PHE 42 HB3 0.13 0.24 0.09 -0.04 3.06 3.47 2k22A12 PHE 42 HD2 0.07 0.03 -0.16 -0.04 7.28 7.18 2k22A12 PHE 42 HE2 0.07 -0.04 -0.16 -0.04 7.38 7.21 2k22A12 PHE 42 HZ 0.12 -0.03 -0.11 -0.04 7.32 7.26 2k22A12 PHE 42 HB2 0.15 0.03 0.01 -0.04 3.15 3.29 2k22A12 THR 43 H -0.03 0.34 -0.08 -0.55 8.28 7.96 2k22A12 THR 43 HA -0.50 0.02 0.31 -0.75 4.39 3.47 2k22A12 THR 43 HB -0.06 0.06 0.02 -0.04 4.32 4.30 2k22A12 THR 43 HG23 -0.10 -0.01 -0.01 -0.04 1.22 1.06 2k22A12 LYS 44 H -0.04 0.60 -0.23 -0.55 8.42 8.20 2k22A12 LYS 44 HA -0.02 0.32 0.48 -0.75 4.32 4.34 2k22A12 LYS 44 HB3 -0.08 -0.07 0.02 -0.04 1.79 1.63 2k22A12 LYS 44 HG3 -0.02 0.14 0.02 -0.04 1.46 1.56 2k22A12 LYS 44 HD3 -0.02 -0.03 -0.03 -0.04 1.68 1.56 2k22A12 LYS 44 HE3 -0.04 0.03 -0.12 -0.04 2.99 2.82 2k22A12 LYS 44 HB2 -0.05 0.05 0.03 -0.04 1.87 1.87 2k22A12 LYS 44 HG2 -0.03 -0.01 0.02 -0.04 1.46 1.41 2k22A12 LYS 44 HD2 -0.05 -0.01 -0.02 -0.04 1.69 1.57 2k22A12 LYS 44 HE2 -0.02 -0.10 -0.31 -0.04 2.99 2.52 2k22A12 GLN 45 H -0.01 0.38 -0.37 -0.55 8.47 7.92 2k22A12 GLN 45 HA 0.00 0.00 0.59 -0.75 4.36 4.20 2k22A12 GLN 45 HB3 0.13 0.06 0.13 -0.04 2.02 2.30 2k22A12 GLN 45 HG3 0.09 -0.16 0.14 -0.04 2.39 2.42 2k22A12 GLN 45 HE21 0.01 0.03 -0.00 -0.04 6.97 6.96 2k22A12 GLN 45 HE22 -0.02 -0.05 0.02 -0.04 7.69 7.60 2k22A12 GLN 45 HB2 0.03 0.12 0.13 -0.04 2.15 2.39 2k22A12 GLN 45 HG2 0.08 0.15 0.04 -0.04 2.40 2.63 2k22A12 MET 46 H -0.05 0.49 -0.27 -0.55 8.47 8.10 2k22A12 MET 46 HA 0.11 0.04 0.83 -0.75 4.52 4.75 2k22A12 MET 46 HB3 0.14 -0.02 -0.07 -0.04 2.03 2.04 2k22A12 MET 46 HG3 -0.29 0.21 -0.14 -0.04 2.56 2.30 2k22A12 MET 46 HE3 -0.29 -0.02 -0.12 -0.04 2.10 1.64 2k22A12 MET 46 HB2 0.07 -0.09 0.08 -0.04 2.15 2.17 2k22A12 MET 46 HG2 -1.24 0.04 -0.24 -0.04 2.63 1.15 2k22A12 TYR 47 H 0.07 0.15 -0.57 -0.55 8.29 7.39 2k22A12 TYR 47 HA 0.00 -0.12 0.07 -0.75 4.56 3.77 2k22A12 TYR 47 HB3 -0.07 0.01 -0.02 -0.04 2.98 2.86 2k22A12 TYR 47 HD2 -0.02 0.04 -0.12 -0.04 7.15 7.01 2k22A12 TYR 47 HE2 -0.00 -0.01 -0.10 -0.04 6.85 6.70 2k22A12 TYR 47 HB2 -0.08 0.04 -0.48 -0.04 3.06 2.50 2k22A12 ASP 48 H -0.12 0.39 -0.13 -0.55 8.40 8.00 2k22A12 ASP 48 HA -0.03 0.13 0.91 -0.75 4.63 4.89 2k22A12 ASP 48 HB3 0.07 0.17 0.06 -0.04 2.70 2.95 2k22A12 ASP 48 HB2 0.12 0.04 0.06 -0.04 2.71 2.89 2k22A12 GLY 49 H -0.08 0.28 -0.05 -0.55 8.43 8.03 2k22A12 GLY 49 HA2 -0.06 0.02 0.35 -0.51 4.01 3.81 2k22A12 GLY 49 HA3 -0.09 0.11 0.68 -0.51 4.01 4.20 2k22A12 ASN 50 H -0.20 0.30 0.19 -0.55 8.53 8.26 2k22A12 ASN 50 HA -0.17 0.19 0.84 -0.75 4.76 4.88 2k22A12 ASN 50 HB3 -0.08 0.03 0.01 -0.04 2.79 2.71 2k22A12 ASN 50 HD21 0.05 0.06 0.07 -0.04 7.03 7.17 2k22A12 ASN 50 HD22 0.06 -0.04 0.05 -0.04 7.74 7.78 2k22A12 ASN 50 HB2 -0.05 -0.01 -0.06 -0.04 2.88 2.72 2k22A12 ASN 51 H -0.42 0.27 -0.05 -0.55 8.53 7.79 2k22A12 ASN 51 HA -0.24 0.10 0.57 -0.75 4.76 4.44 2k22A12 ASN 51 HB3 -0.05 -0.03 0.08 -0.04 2.79 2.75 2k22A12 ASN 51 HD21 0.04 -0.09 0.12 -0.04 7.03 7.06 2k22A12 ASN 51 HD22 0.03 -0.03 0.03 -0.04 7.74 7.73 2k22A12 ASN 51 HB2 -0.10 0.05 -0.03 -0.04 2.88 2.76 2k22A12 LEU 52 H 0.03 0.13 0.08 -0.55 8.37 8.06 2k22A12 LEU 52 HA 0.08 0.02 0.16 -0.75 4.35 3.87 2k22A12 LEU 52 HB3 0.09 -0.28 0.10 -0.04 1.64 1.52 2k22A12 LEU 52 HG 0.11 0.08 0.12 -0.04 1.64 1.91 2k22A12 LEU 52 HD13 0.24 -0.03 -0.10 -0.04 0.93 1.00 2k22A12 LEU 52 HD23 0.09 0.03 0.08 -0.04 0.89 1.05 2k22A12 LEU 52 HB2 0.04 0.06 -0.06 -0.04 1.64 1.64 2k22A12 PHE 53 H 0.19 0.10 0.08 -0.55 8.34 8.15 2k22A12 PHE 53 HA -0.03 0.22 0.61 -0.75 4.62 4.66 2k22A12 PHE 53 HB3 0.01 -0.13 0.24 -0.04 3.06 3.14 2k22A12 PHE 53 HD2 -0.01 -0.04 0.04 -0.04 7.28 7.23 2k22A12 PHE 53 HE2 -0.00 -0.01 -0.01 -0.04 7.38 7.31 2k22A12 PHE 53 HZ -0.00 0.00 -0.02 -0.04 7.32 7.26 2k22A12 PHE 53 HB2 -0.01 0.17 0.15 -0.04 3.15 3.42 2k22A12 LYS 54 H 0.14 -0.00 0.12 -0.55 8.42 8.13 2k22A12 LYS 54 HA -0.36 0.25 0.66 -0.75 4.32 4.12 2k22A12 LYS 54 HB3 0.05 -0.15 0.13 -0.04 1.79 1.78 2k22A12 LYS 54 HG3 -0.09 0.10 -0.04 -0.04 1.46 1.39 2k22A12 LYS 54 HD3 0.02 -0.10 -0.44 -0.04 1.68 1.12 2k22A12 LYS 54 HE3 -0.02 0.02 -0.10 -0.04 2.99 2.84 2k22A12 LYS 54 HB2 0.03 0.06 0.06 -0.04 1.87 1.97 2k22A12 LYS 54 HG2 -0.02 -0.10 -0.27 -0.04 1.46 1.03 2k22A12 LYS 54 HD2 0.06 -0.11 -0.21 -0.04 1.69 1.38 2k22A12 LYS 54 HE2 0.03 0.30 -0.19 -0.04 2.99 3.09 2k22A12 ASN 55 H 0.03 -0.10 0.07 -0.55 8.53 7.99 2k22A12 ASN 55 HA 0.01 0.13 0.17 -0.75 4.76 4.32 2k22A12 ASN 55 HB3 0.01 -0.13 0.25 -0.04 2.79 2.87 2k22A12 ASN 55 HD21 0.00 -0.02 0.02 -0.04 7.03 6.98 2k22A12 ASN 55 HD22 -0.01 0.01 0.02 -0.04 7.74 7.72 2k22A12 ASN 55 HB2 -0.02 -0.06 -0.43 -0.04 2.88 2.34 2k22A12 VAL 56 H 0.07 -0.07 0.14 -0.55 8.24 7.84 2k22A12 VAL 56 HA 0.08 0.12 0.45 -0.75 4.13 4.03 2k22A12 VAL 56 HB 0.11 0.01 0.10 -0.04 2.12 2.31 2k22A12 VAL 56 HG13 0.12 0.01 -0.04 -0.04 0.97 1.02 2k22A12 VAL 56 HG23 0.12 -0.03 0.15 -0.04 0.95 1.15 2k22A12 ILE 57 H 0.11 0.66 0.23 -0.55 8.25 8.70 2k22A12 ILE 57 HA 0.07 0.13 0.97 -0.75 4.18 4.59 2k22A12 ILE 57 HB 0.08 0.02 0.15 -0.04 1.89 2.10 2k22A12 ILE 57 HG13 0.05 0.06 -0.57 -0.04 1.21 0.71 2k22A12 ILE 57 HG23 -0.00 -0.01 -0.10 -0.04 0.93 0.78 2k22A12 ILE 57 HD13 0.03 -0.00 -0.01 -0.04 0.88 0.85 2k22A12 ILE 57 HG12 0.03 -0.02 -0.09 -0.04 1.49 1.37 2k22A12 ILE 58 H 0.07 0.23 0.14 -0.55 8.25 8.14 2k22A12 ILE 58 HA 0.10 0.27 1.24 -0.75 4.18 5.04 2k22A12 ILE 58 HB 0.12 -0.07 0.04 -0.04 1.89 1.94 2k22A12 ILE 58 HG13 0.07 0.26 -0.16 -0.04 1.21 1.34 2k22A12 ILE 58 HG23 0.08 -0.01 0.02 -0.04 0.93 0.98 2k22A12 ILE 58 HD13 0.11 -0.01 -0.16 -0.04 0.88 0.77 2k22A12 ILE 58 HG12 0.06 -0.09 -0.43 -0.04 1.49 0.98 2k22A12 LEU 59 H 0.05 0.71 0.38 -0.55 8.37 8.96 2k22A12 LEU 59 HA 0.02 0.12 0.95 -0.75 4.35 4.68 2k22A12 LEU 59 HB3 -0.00 -0.10 -0.07 -0.04 1.64 1.42 2k22A12 LEU 59 HG -0.00 0.03 -0.33 -0.04 1.64 1.29 2k22A12 LEU 59 HD13 -0.05 0.02 -0.10 -0.04 0.93 0.76 2k22A12 LEU 59 HD23 -0.01 -0.01 -0.07 -0.04 0.89 0.76 2k22A12 LEU 59 HB2 -0.01 0.07 0.06 -0.04 1.64 1.73 2k22A12 VAL 60 H 0.01 0.29 0.08 -0.55 8.24 8.06 2k22A12 VAL 60 HA 0.02 0.15 1.05 -0.75 4.13 4.59 2k22A12 VAL 60 HB 0.02 -0.04 -0.07 -0.04 2.12 1.99 2k22A12 VAL 60 HG13 0.01 0.01 0.05 -0.04 0.97 0.99 2k22A12 VAL 60 HG23 0.01 0.00 -0.16 -0.04 0.95 0.76 2k22A12 ASN 61 H 0.01 0.56 0.16 -0.55 8.53 8.71 2k22A12 ASN 61 HA 0.01 -0.02 0.44 -0.75 4.76 4.42 2k22A12 ASN 61 HB3 0.01 -0.09 0.06 -0.04 2.79 2.73 2k22A12 ASN 61 HD21 0.00 -0.04 0.06 -0.04 7.03 7.02 2k22A12 ASN 61 HD22 0.00 -0.00 -0.07 -0.04 7.74 7.63 2k22A12 ASN 61 HB2 0.00 0.01 0.19 -0.04 2.88 3.05 2k22A12 GLY 62 H 0.00 0.04 -0.52 -0.55 8.43 7.41 2k22A12 GLY 62 HA2 -0.01 -0.06 0.20 -0.51 4.01 3.63 2k22A12 GLY 62 HA3 -0.01 0.05 0.36 -0.51 4.01 3.91 2k22A12 ASN 63 H -0.00 0.03 -0.19 -0.55 8.53 7.82 2k22A12 ASN 63 HA -0.01 -0.06 0.44 -0.75 4.76 4.37 2k22A12 ASN 63 HB3 -0.00 -0.02 -0.05 -0.04 2.79 2.67 2k22A12 ASN 63 HD21 -0.00 0.01 0.02 -0.04 7.03 7.02 2k22A12 ASN 63 HD22 -0.00 -0.08 0.07 -0.04 7.74 7.68 2k22A12 ASN 63 HB2 -0.00 0.15 -0.44 -0.04 2.88 2.55 2k22A12 ASN 64 H -0.00 0.14 0.14 -0.55 8.53 8.26 2k22A12 ASN 64 HA 0.00 0.02 0.55 -0.75 4.76 4.58 2k22A12 ASN 64 HB3 0.00 0.08 0.16 -0.04 2.79 2.98 2k22A12 ASN 64 HD21 0.01 0.01 -0.07 -0.04 7.03 6.93 2k22A12 ASN 64 HD22 0.00 0.11 -0.06 -0.04 7.74 7.75 2k22A12 ASN 64 HB2 0.01 -0.05 0.12 -0.04 2.88 2.91 2k22A12 ILE 65 H 0.00 0.14 0.27 -0.55 8.25 8.12 2k22A12 ILE 65 HA -0.00 0.16 0.60 -0.75 4.18 4.18 2k22A12 ILE 65 HB -0.01 0.49 0.36 -0.04 1.89 2.69 2k22A12 ILE 65 HG13 -0.01 -0.04 -0.08 -0.04 1.21 1.04 2k22A12 ILE 65 HG23 -0.00 0.01 0.10 -0.04 0.93 0.99 2k22A12 ILE 65 HD13 -0.04 0.00 -0.07 -0.04 0.88 0.73 2k22A12 ILE 65 HG12 -0.01 -0.10 0.19 -0.04 1.49 1.53 2k22A12 THR 66 H 0.00 0.04 -0.06 -0.55 8.28 7.72 2k22A12 THR 66 HA 0.01 0.04 0.15 -0.75 4.39 3.82 2k22A12 THR 66 HB 0.02 0.08 -0.03 -0.04 4.32 4.34 2k22A12 THR 66 HG23 0.03 0.00 0.03 -0.04 1.22 1.23 2k22A12 SER 67 H 0.00 0.03 -0.79 -0.55 8.46 7.16 2k22A12 SER 67 HA 0.00 0.02 0.27 -0.75 4.49 4.03 2k22A12 SER 67 HB3 0.00 0.25 0.03 -0.04 3.93 4.17 2k22A12 SER 67 HB2 0.00 -0.09 0.04 -0.04 3.95 3.86 2k22A12 MET 68 H 0.00 0.24 -0.35 -0.55 8.47 7.82 2k22A12 MET 68 HA 0.00 0.20 0.93 -0.75 4.52 4.90 2k22A12 MET 68 HB3 0.00 0.02 0.02 -0.04 2.03 2.03 2k22A12 MET 68 HG3 0.00 0.01 0.18 -0.04 2.56 2.71 2k22A12 MET 68 HE3 0.00 -0.01 0.07 -0.04 2.10 2.12 2k22A12 MET 68 HB2 0.00 -0.03 0.05 -0.04 2.15 2.13 2k22A12 MET 68 HG2 0.00 -0.03 -0.05 -0.04 2.63 2.51 2k22A12 LYS 69 H 0.00 0.15 0.17 -0.55 8.42 8.18 2k22A12 LYS 69 HA 0.00 0.17 0.94 -0.75 4.32 4.68 2k22A12 LYS 69 HB3 -0.00 -0.23 -0.23 -0.04 1.79 1.28 2k22A12 LYS 69 HG3 0.00 0.03 -0.10 -0.04 1.46 1.35 2k22A12 LYS 69 HD3 -0.00 -0.17 0.03 -0.04 1.68 1.49 2k22A12 LYS 69 HE3 0.00 0.10 -0.04 -0.04 2.99 3.02 2k22A12 LYS 69 HB2 -0.00 0.02 -0.07 -0.04 1.87 1.78 2k22A12 LYS 69 HG2 0.00 0.07 -0.27 -0.04 1.46 1.21 2k22A12 LYS 69 HD2 0.00 0.01 -0.02 -0.04 1.69 1.64 2k22A12 LYS 69 HE2 0.00 0.01 0.13 -0.04 2.99 3.09 2k22A12 GLY 70 H -0.00 0.18 0.06 -0.55 8.43 8.12 2k22A12 GLY 70 HA2 -0.02 0.07 0.17 -0.51 4.01 3.73 2k22A12 GLY 70 HA3 -0.02 0.03 0.36 -0.51 4.01 3.87 2k22A12 LEU 71 H -0.03 0.19 0.09 -0.55 8.37 8.08 2k22A12 LEU 71 HA -0.04 0.16 0.44 -0.75 4.35 4.17 2k22A12 LEU 71 HB3 -0.03 -0.09 0.00 -0.04 1.64 1.49 2k22A12 LEU 71 HG -0.10 -0.01 -0.06 -0.04 1.64 1.43 2k22A12 LEU 71 HD13 -0.07 0.03 -0.00 -0.04 0.93 0.85 2k22A12 LEU 71 HD23 -0.07 0.01 -0.18 -0.04 0.89 0.61 2k22A12 LEU 71 HB2 -0.03 0.03 0.06 -0.04 1.64 1.66 2k22A12 ASP 72 H -0.01 0.03 -0.42 -0.55 8.40 7.45 2k22A12 ASP 72 HA -0.00 0.07 0.43 -0.75 4.63 4.37 2k22A12 ASP 72 HB3 -0.00 0.07 -0.01 -0.04 2.70 2.72 2k22A12 ASP 72 HB2 -0.00 -0.08 -0.02 -0.04 2.71 2.57 2k22A12 THR 73 H -0.01 0.17 -0.87 -0.55 8.28 7.03 2k22A12 THR 73 HA 0.00 -0.03 0.43 -0.75 4.39 4.04 2k22A12 THR 73 HB -0.01 0.16 0.20 -0.04 4.32 4.63 2k22A12 THR 73 HG23 0.00 0.00 -0.19 -0.04 1.22 1.00 2k22A12 GLU 74 H 0.00 0.08 0.24 -0.55 8.60 8.38 2k22A12 GLU 74 HA 0.01 0.16 0.72 -0.75 4.29 4.43 2k22A12 GLU 74 HB3 0.01 0.01 0.16 -0.04 1.99 2.13 2k22A12 GLU 74 HG3 0.01 -0.01 -0.21 -0.04 2.34 2.08 2k22A12 GLU 74 HB2 0.01 0.04 0.13 -0.04 2.09 2.23 2k22A12 GLU 74 HG2 0.00 -0.04 0.12 -0.04 2.34 2.38 2k22A12 ILE 75 H 0.01 0.67 0.09 -0.55 8.25 8.48 2k22A12 ILE 75 HA 0.01 0.05 0.70 -0.75 4.18 4.18 2k22A12 ILE 75 HB 0.02 0.15 -0.14 -0.04 1.89 1.88 2k22A12 ILE 75 HG13 0.03 -0.01 -0.17 -0.04 1.21 1.02 2k22A12 ILE 75 HG23 0.01 -0.00 -0.35 -0.04 0.93 0.55 2k22A12 ILE 75 HD13 0.03 -0.00 -0.30 -0.04 0.88 0.57 2k22A12 ILE 75 HG12 0.02 -0.07 -0.58 -0.04 1.49 0.82 2k22A12 LYS 76 H 0.01 0.07 0.10 -0.55 8.42 8.05 2k22A12 LYS 76 HA 0.01 0.15 0.56 -0.75 4.32 4.28 2k22A12 LYS 76 HB3 0.01 -0.03 0.21 -0.04 1.79 1.93 2k22A12 LYS 76 HG3 0.01 -0.00 0.05 -0.04 1.46 1.48 2k22A12 LYS 76 HD3 0.00 0.00 0.03 -0.04 1.68 1.68 2k22A12 LYS 76 HE3 0.00 0.02 0.04 -0.04 2.99 3.01 2k22A12 LYS 76 HB2 0.01 -0.09 0.11 -0.04 1.87 1.85 2k22A12 LYS 76 HG2 0.01 0.04 0.02 -0.04 1.46 1.49 2k22A12 LYS 76 HD2 0.00 0.03 0.01 -0.04 1.69 1.70 2k22A12 LYS 76 HE2 0.00 -0.05 0.06 -0.04 2.99 2.96 2k22A12 ASP 77 H 0.01 0.05 0.21 -0.55 8.40 8.12 2k22A12 ASP 77 HA 0.01 0.59 0.58 -0.75 4.63 5.06 2k22A12 ASP 77 HB3 0.01 0.02 0.17 -0.04 2.70 2.85 2k22A12 ASP 77 HB2 0.00 0.01 0.10 -0.04 2.71 2.79 2k22A12 ASP 78 H 0.01 -0.10 -0.18 -0.55 8.40 7.58 2k22A12 ASP 78 HA 0.01 0.14 0.51 -0.75 4.63 4.53 2k22A12 ASP 78 HB3 0.00 0.02 0.05 -0.04 2.70 2.73 2k22A12 ASP 78 HB2 0.00 -0.05 -0.01 -0.04 2.71 2.62 2k22A12 ASP 79 H 0.01 -0.03 -0.41 -0.55 8.40 7.42 2k22A12 ASP 79 HA 0.01 -0.01 0.44 -0.75 4.63 4.31 2k22A12 ASP 79 HB3 0.01 -0.05 -0.02 -0.04 2.70 2.60 2k22A12 ASP 79 HB2 0.01 0.30 0.06 -0.04 2.71 3.05 2k22A12 LYS 80 H 0.01 0.06 0.27 -0.55 8.42 8.21 2k22A12 LYS 80 HA 0.01 0.13 0.96 -0.75 4.32 4.67 2k22A12 LYS 80 HB3 0.01 0.14 -0.07 -0.04 1.79 1.83 2k22A12 LYS 80 HG3 0.01 -0.15 0.08 -0.04 1.46 1.37 2k22A12 LYS 80 HD3 0.01 0.05 -0.03 -0.04 1.68 1.66 2k22A12 LYS 80 HE3 0.01 0.01 -0.05 -0.04 2.99 2.92 2k22A12 LYS 80 HB2 0.00 0.08 0.02 -0.04 1.87 1.93 2k22A12 LYS 80 HG2 0.01 0.06 0.06 -0.04 1.46 1.54 2k22A12 LYS 80 HD2 0.01 0.03 -0.08 -0.04 1.69 1.61 2k22A12 LYS 80 HE2 0.01 -0.07 -0.06 -0.04 2.99 2.83 2k22A12 ILE 81 H 0.01 0.60 0.35 -0.55 8.25 8.65 2k22A12 ILE 81 HA 0.02 0.10 1.15 -0.75 4.18 4.69 2k22A12 ILE 81 HB 0.02 0.00 0.05 -0.04 1.89 1.92 2k22A12 ILE 81 HG13 0.02 -0.11 -0.21 -0.04 1.21 0.86 2k22A12 ILE 81 HG23 0.04 0.04 -0.11 -0.04 0.93 0.86 2k22A12 ILE 81 HD13 0.03 0.00 -0.14 -0.04 0.88 0.73 2k22A12 ILE 81 HG12 0.03 0.00 -0.11 -0.04 1.49 1.37 2k22A12 ASP 82 H 0.03 0.74 0.42 -0.55 8.40 9.05 2k22A12 ASP 82 HA 0.02 0.07 1.04 -0.75 4.63 5.00 2k22A12 ASP 82 HB3 0.13 0.06 0.02 -0.04 2.70 2.86 2k22A12 ASP 82 HB2 0.07 -0.06 0.09 -0.04 2.71 2.77 2k22A12 LEU 83 H 0.07 0.30 0.22 -0.55 8.37 8.41 2k22A12 LEU 83 HA 0.15 0.08 1.06 -0.75 4.35 4.89 2k22A12 LEU 83 HB3 0.17 0.03 0.13 -0.04 1.64 1.93 2k22A12 LEU 83 HG 0.15 -0.03 -0.06 -0.04 1.64 1.67 2k22A12 LEU 83 HD13 0.22 0.01 -0.07 -0.04 0.93 1.05 2k22A12 LEU 83 HD23 0.17 -0.02 -0.19 -0.04 0.89 0.80 2k22A12 LEU 83 HB2 0.15 -0.01 0.05 -0.04 1.64 1.79 2k22A12 PHE 84 H 0.21 0.42 0.20 -0.55 8.34 8.62 2k22A12 PHE 84 HA -0.04 0.15 0.94 -0.75 4.62 4.92 2k22A12 PHE 84 HB3 -0.05 0.06 0.04 -0.04 3.06 3.06 2k22A12 PHE 84 HD2 -0.07 0.02 -0.17 -0.04 7.28 7.02 2k22A12 PHE 84 HE2 -0.07 -0.01 -0.04 -0.04 7.38 7.22 2k22A12 PHE 84 HZ -0.04 -0.01 -0.02 -0.04 7.32 7.21 2k22A12 PHE 84 HB2 -0.02 0.12 0.11 -0.04 3.15 3.32 2k22A12 PRO 85 HA 0.04 -0.02 0.48 -0.51 4.44 4.43 2k22A12 PRO 85 HB3 -0.00 -0.16 0.17 -0.04 2.02 1.98 2k22A12 PRO 85 HG3 -0.63 0.04 0.06 -0.04 2.03 1.45 2k22A12 PRO 85 HD3 -0.54 0.06 0.19 -0.04 3.65 3.31 2k22A12 PRO 85 HB2 -0.03 0.14 0.06 -0.04 2.28 2.41 2k22A12 PRO 85 HG2 -0.33 0.13 0.00 -0.04 2.03 1.80 2k22A12 PRO 85 HD2 -0.96 0.17 0.23 -0.04 3.68 3.08 2k22A12 PRO 86 HA 0.04 0.46 0.39 -0.51 4.44 4.82 2k22A12 PRO 86 HB3 0.03 -0.10 -0.22 -0.04 2.02 1.69 2k22A12 PRO 86 HG3 0.06 0.05 -0.02 -0.04 2.03 2.08 2k22A12 PRO 86 HD3 0.06 0.13 0.18 -0.04 3.65 3.98 2k22A12 PRO 86 HB2 0.01 -0.04 -0.13 -0.04 2.28 2.08 2k22A12 PRO 86 HG2 0.03 -0.13 0.03 -0.04 2.03 1.92 2k22A12 PRO 86 HD2 0.04 0.04 0.27 -0.04 3.68 3.99 2k22A12 VAL 87 H 0.02 0.23 0.15 -0.55 8.24 8.09 2k22A12 VAL 87 HA 0.02 0.12 0.33 -0.75 4.13 3.84 2k22A12 VAL 87 HB 0.00 0.04 0.04 -0.04 2.12 2.16 2k22A12 VAL 87 HG13 0.01 0.02 0.06 -0.04 0.97 1.02 2k22A12 VAL 87 HG23 -0.00 0.01 0.01 -0.04 0.95 0.93 2k22A12 ALA 88 H 0.00 -0.09 -0.50 -0.55 8.40 7.27 2k22A12 ALA 88 HA 0.00 0.16 0.61 -0.75 4.34 4.37 2k22A12 ALA 88 HB3 -0.01 0.00 -0.04 -0.04 1.41 1.32 2k22A12 GLY 89 H 0.02 -0.13 -0.33 -0.55 8.43 7.44 2k22A12 GLY 89 HA2 0.03 -0.05 0.33 -0.51 4.01 3.80 2k22A12 GLY 89 HA3 0.03 0.21 0.62 -0.51 4.01 4.36 2k22A12 GLY 90 H 0.05 0.07 0.06 -0.55 8.43 8.07 2k22A12 GLY 90 HA2 0.06 0.33 0.69 -0.51 4.01 4.59 2k22A12 GLY 90 HA3 0.09 0.00 0.16 -0.51 4.01 3.75