============================================================================= 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 3.910 -2.444 6.097 -99.200 -91.000 TYR 7 0.840 -1.649 -9.691 9.530 -99.200 -91.000 PHE 21 1.000 4.046 10.581 2.635 -99.200 -91.000 TYR 38 0.840 7.668 -1.080 3.102 -99.200 -91.000 PHE 42 1.000 4.679 -3.604 0.489 -99.200 -91.000 TYR 47 0.840 -2.810 -4.804 -7.575 -99.200 -91.000 PHE 53 1.000 2.887 -14.485 -7.641 -99.200 -91.000 PHE 84 1.000 -6.584 -9.015 7.850 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2k22A11 MET 1 HA -0.05 0.06 0.26 -0.75 4.52 4.04 2k22A11 MET 1 HB3 -0.02 0.04 0.06 -0.04 2.03 2.08 2k22A11 MET 1 HG3 -0.00 -0.10 -0.09 -0.04 2.56 2.32 2k22A11 MET 1 HE3 -0.01 0.02 -0.05 -0.04 2.10 2.02 2k22A11 MET 1 HB2 -0.04 -0.09 -0.01 -0.04 2.15 1.97 2k22A11 MET 1 HG2 0.00 0.08 -0.27 -0.04 2.63 2.41 2k22A11 VAL 2 H 0.04 0.32 0.27 -0.55 8.24 8.32 2k22A11 VAL 2 HA 0.03 0.28 0.90 -0.75 4.13 4.59 2k22A11 VAL 2 HB 0.07 -0.07 -0.04 -0.04 2.12 2.03 2k22A11 VAL 2 HG13 0.07 -0.01 -0.29 -0.04 0.97 0.70 2k22A11 VAL 2 HG23 0.18 -0.05 0.11 -0.04 0.95 1.14 2k22A11 THR 3 H 0.02 0.26 0.20 -0.55 8.28 8.21 2k22A11 THR 3 HA 0.02 0.18 0.99 -0.75 4.39 4.83 2k22A11 THR 3 HB -0.01 -0.06 0.11 -0.04 4.32 4.33 2k22A11 THR 3 HG23 -0.01 0.00 -0.07 -0.04 1.22 1.09 2k22A11 VAL 4 H -0.02 0.30 0.19 -0.55 8.24 8.16 2k22A11 VAL 4 HA -0.07 0.21 0.98 -0.75 4.13 4.51 2k22A11 VAL 4 HB 0.01 0.04 0.05 -0.04 2.12 2.18 2k22A11 VAL 4 HG13 0.03 0.02 -0.12 -0.04 0.97 0.85 2k22A11 VAL 4 HG23 0.07 0.01 -0.27 -0.04 0.95 0.71 2k22A11 ARG 5 H -0.19 0.19 0.12 -0.55 8.46 8.03 2k22A11 ARG 5 HA -0.44 0.21 0.93 -0.75 4.34 4.28 2k22A11 ARG 5 HB3 -0.08 -0.15 0.07 -0.04 1.80 1.59 2k22A11 ARG 5 HG3 -0.12 0.05 0.08 -0.04 1.67 1.64 2k22A11 ARG 5 HD3 -0.07 0.01 -0.01 -0.04 3.22 3.11 2k22A11 ARG 5 HB2 -0.11 0.08 0.03 -0.04 1.90 1.86 2k22A11 ARG 5 HG2 -0.08 0.03 0.05 -0.04 1.67 1.63 2k22A11 ARG 5 HD2 -0.03 -0.05 0.00 -0.04 3.22 3.10 2k22A11 TYR 6 H -0.14 0.25 0.16 -0.55 8.29 8.00 2k22A11 TYR 6 HA 0.08 0.11 0.80 -0.75 4.56 4.79 2k22A11 TYR 6 HB3 0.02 -0.03 -0.03 -0.04 2.98 2.91 2k22A11 TYR 6 HD2 0.09 -0.02 -0.13 -0.04 7.15 7.06 2k22A11 TYR 6 HE2 0.16 0.04 -0.01 -0.04 6.85 7.00 2k22A11 TYR 6 HB2 -0.00 0.00 -0.10 -0.04 3.06 2.92 2k22A11 TYR 7 H 0.25 0.09 0.07 -0.55 8.29 8.15 2k22A11 TYR 7 HA -0.03 0.31 0.86 -0.75 4.56 4.95 2k22A11 TYR 7 HB3 -0.03 -0.17 0.19 -0.04 2.98 2.94 2k22A11 TYR 7 HD2 -0.11 -0.11 -0.10 -0.04 7.15 6.80 2k22A11 TYR 7 HE2 -0.24 -0.01 0.02 -0.04 6.85 6.58 2k22A11 TYR 7 HB2 -0.04 0.03 0.06 -0.04 3.06 3.06 2k22A11 ALA 8 H 0.09 0.23 0.17 -0.55 8.40 8.34 2k22A11 ALA 8 HA 0.02 0.11 0.38 -0.75 4.34 4.10 2k22A11 ALA 8 HB3 0.04 0.04 0.10 -0.04 1.41 1.55 2k22A11 THR 9 H 0.11 -0.01 -0.46 -0.55 8.28 7.37 2k22A11 THR 9 HA 0.02 0.15 0.41 -0.75 4.39 4.21 2k22A11 THR 9 HB 0.03 -0.07 -0.01 -0.04 4.32 4.23 2k22A11 THR 9 HG23 -0.02 0.02 -0.10 -0.04 1.22 1.08 2k22A11 LEU 10 H 0.04 0.35 -0.30 -0.55 8.37 7.92 2k22A11 LEU 10 HA -0.09 0.24 0.81 -0.75 4.35 4.56 2k22A11 LEU 10 HB3 -0.14 0.04 0.10 -0.04 1.64 1.60 2k22A11 LEU 10 HG -0.11 -0.12 -0.27 -0.04 1.64 1.10 2k22A11 LEU 10 HD13 -0.08 -0.00 -0.05 -0.04 0.93 0.75 2k22A11 LEU 10 HD23 -0.53 0.04 -0.08 -0.04 0.89 0.27 2k22A11 LEU 10 HB2 0.06 -0.07 0.04 -0.04 1.64 1.63 2k22A11 ARG 11 H 0.00 0.30 -0.43 -0.55 8.46 7.78 2k22A11 ARG 11 HA -0.00 0.02 0.36 -0.75 4.34 3.97 2k22A11 ARG 11 HB3 -0.00 0.04 0.01 -0.04 1.80 1.80 2k22A11 ARG 11 HG3 0.00 -0.03 -0.17 -0.04 1.67 1.43 2k22A11 ARG 11 HD3 -0.00 -0.04 0.06 -0.04 3.22 3.19 2k22A11 ARG 11 HB2 0.01 0.25 0.22 -0.04 1.90 2.34 2k22A11 ARG 11 HG2 0.00 -0.01 -0.02 -0.04 1.67 1.59 2k22A11 ARG 11 HD2 -0.01 -0.00 -0.02 -0.04 3.22 3.15 2k22A11 PRO 12 HA -0.00 0.10 0.39 -0.51 4.44 4.42 2k22A11 PRO 12 HB3 0.00 0.03 0.08 -0.04 2.02 2.09 2k22A11 PRO 12 HG3 -0.00 0.06 0.03 -0.04 2.03 2.08 2k22A11 PRO 12 HD3 -0.00 0.15 0.13 -0.04 3.65 3.89 2k22A11 PRO 12 HB2 -0.00 0.06 0.00 -0.04 2.28 2.30 2k22A11 PRO 12 HG2 -0.01 0.08 -0.07 -0.04 2.03 1.99 2k22A11 PRO 12 HD2 -0.01 0.04 -0.10 -0.04 3.68 3.57 2k22A11 ILE 13 H -0.05 0.03 -0.97 -0.55 8.25 6.71 2k22A11 ILE 13 HA 0.01 0.19 0.71 -0.75 4.18 4.35 2k22A11 ILE 13 HB -0.07 0.02 0.00 -0.04 1.89 1.80 2k22A11 ILE 13 HG13 -0.04 -0.08 -0.10 -0.04 1.21 0.95 2k22A11 ILE 13 HG23 0.13 -0.01 -0.02 -0.04 0.93 1.00 2k22A11 ILE 13 HD13 -0.11 0.06 0.03 -0.04 0.88 0.81 2k22A11 ILE 13 HG12 -0.01 0.02 -0.14 -0.04 1.49 1.32 2k22A11 THR 14 H -0.14 0.30 -0.05 -0.55 8.28 7.83 2k22A11 THR 14 HA -0.48 0.22 0.82 -0.75 4.39 4.19 2k22A11 THR 14 HB -0.94 -0.03 0.05 -0.04 4.32 3.36 2k22A11 THR 14 HG23 -0.06 -0.07 0.02 -0.04 1.22 1.07 2k22A11 LYS 15 H -0.04 0.18 -0.12 -0.55 8.42 7.89 2k22A11 LYS 15 HA 0.01 0.00 0.26 -0.75 4.32 3.83 2k22A11 LYS 15 HB3 0.05 0.13 0.14 -0.04 1.79 2.06 2k22A11 LYS 15 HG3 0.02 -0.03 0.09 -0.04 1.46 1.50 2k22A11 LYS 15 HD3 0.02 0.03 -0.02 -0.04 1.68 1.67 2k22A11 LYS 15 HE3 0.03 0.05 -0.08 -0.04 2.99 2.95 2k22A11 LYS 15 HB2 0.04 0.01 -0.39 -0.04 1.87 1.49 2k22A11 LYS 15 HG2 0.02 -0.02 0.01 -0.04 1.46 1.44 2k22A11 LYS 15 HD2 0.01 -0.05 -0.00 -0.04 1.69 1.61 2k22A11 LYS 15 HE2 0.02 0.01 -0.03 -0.04 2.99 2.95 2k22A11 LYS 16 H -0.01 0.19 -0.15 -0.55 8.42 7.90 2k22A11 LYS 16 HA 0.04 -0.05 0.22 -0.75 4.32 3.77 2k22A11 LYS 16 HB3 0.02 0.12 0.20 -0.04 1.79 2.10 2k22A11 LYS 16 HG3 0.01 -0.02 0.02 -0.04 1.46 1.44 2k22A11 LYS 16 HD3 0.00 -0.05 -0.04 -0.04 1.68 1.56 2k22A11 LYS 16 HE3 0.00 0.02 -0.02 -0.04 2.99 2.96 2k22A11 LYS 16 HB2 0.01 -0.07 -0.27 -0.04 1.87 1.50 2k22A11 LYS 16 HG2 0.01 0.00 0.06 -0.04 1.46 1.49 2k22A11 LYS 16 HD2 -0.01 -0.03 -0.01 -0.04 1.69 1.60 2k22A11 LYS 16 HE2 0.00 0.02 -0.09 -0.04 2.99 2.88 2k22A11 LYS 17 H 0.08 0.17 -0.30 -0.55 8.42 7.81 2k22A11 LYS 17 HA 0.08 0.07 0.78 -0.75 4.32 4.50 2k22A11 LYS 17 HB3 0.11 0.15 0.01 -0.04 1.79 2.01 2k22A11 LYS 17 HG3 0.07 -0.03 0.01 -0.04 1.46 1.47 2k22A11 LYS 17 HD3 0.05 0.02 -0.06 -0.04 1.68 1.65 2k22A11 LYS 17 HE3 0.02 -0.03 -0.03 -0.04 2.99 2.91 2k22A11 LYS 17 HB2 0.06 0.11 -0.20 -0.04 1.87 1.80 2k22A11 LYS 17 HG2 0.10 -0.05 -0.29 -0.04 1.46 1.18 2k22A11 LYS 17 HD2 0.04 0.01 -0.03 -0.04 1.69 1.67 2k22A11 LYS 17 HE2 0.04 0.00 -0.05 -0.04 2.99 2.94 2k22A11 GLU 18 H 0.10 0.21 0.15 -0.55 8.60 8.51 2k22A11 GLU 18 HA 0.35 0.20 0.96 -0.75 4.29 5.05 2k22A11 GLU 18 HB3 0.05 -0.05 0.07 -0.04 1.99 2.02 2k22A11 GLU 18 HG3 -0.14 0.01 0.12 -0.04 2.34 2.30 2k22A11 GLU 18 HB2 0.11 -0.03 -0.04 -0.04 2.09 2.08 2k22A11 GLU 18 HG2 -0.02 0.03 0.17 -0.04 2.34 2.49 2k22A11 GLU 19 H 0.15 0.29 0.24 -0.55 8.60 8.74 2k22A11 GLU 19 HA 0.05 0.09 0.64 -0.75 4.29 4.32 2k22A11 GLU 19 HB3 0.07 0.03 -0.08 -0.04 1.99 1.98 2k22A11 GLU 19 HG3 0.04 -0.03 0.20 -0.04 2.34 2.52 2k22A11 GLU 19 HB2 0.07 0.02 -0.32 -0.04 2.09 1.82 2k22A11 GLU 19 HG2 0.05 0.14 0.13 -0.04 2.34 2.61 2k22A11 THR 20 H 0.05 0.12 0.20 -0.55 8.28 8.09 2k22A11 THR 20 HA 0.07 0.33 1.07 -0.75 4.39 5.11 2k22A11 THR 20 HB 0.03 0.00 -0.02 -0.04 4.32 4.30 2k22A11 THR 20 HG23 0.02 -0.01 -0.10 -0.04 1.22 1.08 2k22A11 PHE 21 H 0.15 0.51 0.39 -0.55 8.34 8.83 2k22A11 PHE 21 HA -0.01 0.17 0.97 -0.75 4.62 5.00 2k22A11 PHE 21 HB3 -0.01 -0.02 0.08 -0.04 3.06 3.08 2k22A11 PHE 21 HD2 -0.02 -0.00 -0.09 -0.04 7.28 7.13 2k22A11 PHE 21 HE2 -0.02 -0.10 -0.08 -0.04 7.38 7.15 2k22A11 PHE 21 HZ -0.02 -0.06 -0.02 -0.04 7.32 7.18 2k22A11 PHE 21 HB2 -0.01 0.06 -0.09 -0.04 3.15 3.06 2k22A11 ASN 22 H -0.87 0.22 0.21 -0.55 8.53 7.54 2k22A11 ASN 22 HA -0.26 0.27 0.94 -0.75 4.76 4.95 2k22A11 ASN 22 HB3 -0.16 0.07 -0.04 -0.04 2.79 2.62 2k22A11 ASN 22 HD21 -0.10 0.03 -0.04 -0.04 7.03 6.88 2k22A11 ASN 22 HD22 -0.10 0.00 -0.02 -0.04 7.74 7.58 2k22A11 ASN 22 HB2 -0.19 0.00 0.05 -0.04 2.88 2.71 2k22A11 GLY 23 H -0.18 0.25 0.02 -0.55 8.43 7.98 2k22A11 GLY 23 HA2 -0.12 0.02 0.36 -0.51 4.01 3.76 2k22A11 GLY 23 HA3 -0.19 0.20 0.86 -0.51 4.01 4.37 2k22A11 ILE 24 H 0.06 0.19 -0.14 -0.55 8.25 7.81 2k22A11 ILE 24 HA 0.04 0.21 0.93 -0.75 4.18 4.61 2k22A11 ILE 24 HB 0.12 0.06 -0.07 -0.04 1.89 1.95 2k22A11 ILE 24 HG13 0.04 -0.07 0.08 -0.04 1.21 1.22 2k22A11 ILE 24 HG23 0.20 0.00 -0.09 -0.04 0.93 1.00 2k22A11 ILE 24 HD13 0.04 0.00 -0.04 -0.04 0.88 0.84 2k22A11 ILE 24 HG12 0.06 -0.14 -0.10 -0.04 1.49 1.27 2k22A11 SER 25 H 0.03 0.16 0.07 -0.55 8.46 8.17 2k22A11 SER 25 HA 0.03 0.30 0.86 -0.75 4.49 4.92 2k22A11 SER 25 HB3 0.01 0.03 0.39 -0.04 3.93 4.32 2k22A11 SER 25 HB2 0.01 -0.07 0.18 -0.04 3.95 4.03 2k22A11 LYS 26 H 0.05 0.25 -0.25 -0.55 8.42 7.92 2k22A11 LYS 26 HA 0.02 0.31 0.76 -0.75 4.32 4.66 2k22A11 LYS 26 HB3 0.02 -0.01 0.09 -0.04 1.79 1.85 2k22A11 LYS 26 HG3 0.02 -0.10 -0.49 -0.04 1.46 0.84 2k22A11 LYS 26 HD3 0.01 0.06 -0.03 -0.04 1.68 1.68 2k22A11 LYS 26 HE3 0.02 -0.10 -0.05 -0.04 2.99 2.82 2k22A11 LYS 26 HB2 0.03 -0.15 -0.05 -0.04 1.87 1.66 2k22A11 LYS 26 HG2 0.02 0.17 0.01 -0.04 1.46 1.62 2k22A11 LYS 26 HD2 0.02 0.01 -0.02 -0.04 1.69 1.65 2k22A11 LYS 26 HE2 0.02 -0.05 -0.07 -0.04 2.99 2.85 2k22A11 ILE 27 H 0.02 0.64 0.19 -0.55 8.25 8.55 2k22A11 ILE 27 HA 0.02 0.09 0.57 -0.75 4.18 4.10 2k22A11 ILE 27 HB 0.00 0.12 0.17 -0.04 1.89 2.15 2k22A11 ILE 27 HG13 0.00 0.03 0.02 -0.04 1.21 1.23 2k22A11 ILE 27 HG23 -0.01 -0.02 -0.05 -0.04 0.93 0.81 2k22A11 ILE 27 HD13 0.02 -0.02 -0.09 -0.04 0.88 0.75 2k22A11 ILE 27 HG12 0.01 0.16 -0.10 -0.04 1.49 1.53 2k22A11 SER 28 H 0.01 0.27 0.02 -0.55 8.46 8.22 2k22A11 SER 28 HA 0.00 0.06 0.39 -0.75 4.49 4.19 2k22A11 SER 28 HB3 0.01 -0.01 0.09 -0.04 3.93 3.98 2k22A11 SER 28 HB2 0.01 0.03 0.04 -0.04 3.95 3.99 2k22A11 GLU 29 H 0.02 0.09 -0.26 -0.55 8.60 7.91 2k22A11 GLU 29 HA -0.02 0.12 0.43 -0.75 4.29 4.06 2k22A11 GLU 29 HB3 0.04 0.08 -0.15 -0.04 1.99 1.92 2k22A11 GLU 29 HG3 0.05 0.03 -0.06 -0.04 2.34 2.33 2k22A11 GLU 29 HB2 0.04 -0.06 0.00 -0.04 2.09 2.04 2k22A11 GLU 29 HG2 0.02 -0.02 -0.06 -0.04 2.34 2.23 2k22A11 LEU 30 H 0.02 0.21 -0.30 -0.55 8.37 7.75 2k22A11 LEU 30 HA -0.05 0.07 0.30 -0.75 4.35 3.92 2k22A11 LEU 30 HB3 0.02 -0.03 0.22 -0.04 1.64 1.81 2k22A11 LEU 30 HG 0.03 -0.00 -0.30 -0.04 1.64 1.32 2k22A11 LEU 30 HD13 0.04 -0.01 -0.10 -0.04 0.93 0.82 2k22A11 LEU 30 HD23 0.04 0.00 -0.12 -0.04 0.89 0.77 2k22A11 LEU 30 HB2 0.06 0.08 0.06 -0.04 1.64 1.81 2k22A11 LEU 31 H -0.01 0.67 -0.18 -0.55 8.37 8.31 2k22A11 LEU 31 HA 0.01 0.06 0.46 -0.75 4.35 4.13 2k22A11 LEU 31 HB3 0.01 -0.03 -0.05 -0.04 1.64 1.52 2k22A11 LEU 31 HG 0.01 -0.01 0.02 -0.04 1.64 1.62 2k22A11 LEU 31 HD13 -0.06 -0.01 -0.05 -0.04 0.93 0.76 2k22A11 LEU 31 HD23 0.07 -0.00 -0.06 -0.04 0.89 0.85 2k22A11 LEU 31 HB2 -0.01 0.17 0.15 -0.04 1.64 1.91 2k22A11 GLU 32 H -0.03 0.51 -0.09 -0.55 8.60 8.44 2k22A11 GLU 32 HA -0.02 -0.02 0.35 -0.75 4.29 3.84 2k22A11 GLU 32 HB3 -0.04 0.01 0.12 -0.04 1.99 2.04 2k22A11 GLU 32 HG3 -0.02 -0.05 0.07 -0.04 2.34 2.30 2k22A11 GLU 32 HB2 -0.02 0.10 0.18 -0.04 2.09 2.32 2k22A11 GLU 32 HG2 -0.04 0.00 -0.09 -0.04 2.34 2.17 2k22A11 ARG 33 H -0.12 0.44 -0.66 -0.55 8.46 7.57 2k22A11 ARG 33 HA -0.19 0.03 0.48 -0.75 4.34 3.91 2k22A11 ARG 33 HB3 -0.33 0.16 0.11 -0.04 1.80 1.70 2k22A11 ARG 33 HG3 -0.37 -0.02 -0.21 -0.04 1.67 1.03 2k22A11 ARG 33 HD3 -0.42 -0.02 -0.02 -0.04 3.22 2.72 2k22A11 ARG 33 HB2 -0.36 0.02 0.05 -0.04 1.90 1.57 2k22A11 ARG 33 HG2 -0.87 -0.01 -0.06 -0.04 1.67 0.68 2k22A11 ARG 33 HD2 -0.25 -0.03 0.05 -0.04 3.22 2.95 2k22A11 LEU 34 H -0.15 0.41 -0.06 -0.55 8.37 8.02 2k22A11 LEU 34 HA -0.39 0.06 0.48 -0.75 4.35 3.74 2k22A11 LEU 34 HB3 -0.29 -0.04 -0.06 -0.04 1.64 1.22 2k22A11 LEU 34 HG -0.13 0.00 0.02 -0.04 1.64 1.50 2k22A11 LEU 34 HD13 -0.11 0.03 -0.03 -0.04 0.93 0.78 2k22A11 LEU 34 HD23 0.17 -0.01 -0.06 -0.04 0.89 0.95 2k22A11 LEU 34 HB2 -0.09 0.10 0.19 -0.04 1.64 1.80 2k22A11 LYS 35 H -0.09 0.66 -0.22 -0.55 8.42 8.23 2k22A11 LYS 35 HA 0.05 -0.01 0.26 -0.75 4.32 3.87 2k22A11 LYS 35 HB3 -0.02 0.16 0.08 -0.04 1.79 1.96 2k22A11 LYS 35 HG3 0.04 -0.07 -0.19 -0.04 1.46 1.20 2k22A11 LYS 35 HD3 0.06 -0.02 -0.04 -0.04 1.68 1.64 2k22A11 LYS 35 HE3 -0.00 0.08 0.00 -0.04 2.99 3.03 2k22A11 LYS 35 HB2 0.04 -0.02 -0.01 -0.04 1.87 1.83 2k22A11 LYS 35 HG2 0.00 0.02 -0.27 -0.04 1.46 1.17 2k22A11 LYS 35 HD2 0.03 -0.04 -0.05 -0.04 1.69 1.59 2k22A11 LYS 35 HE2 0.02 -0.02 -0.04 -0.04 2.99 2.90 2k22A11 VAL 36 H -0.10 0.36 -0.29 -0.55 8.24 7.66 2k22A11 VAL 36 HA -0.05 -0.01 0.46 -0.75 4.13 3.78 2k22A11 VAL 36 HB -0.06 -0.02 0.08 -0.04 2.12 2.08 2k22A11 VAL 36 HG13 -0.12 0.05 0.05 -0.04 0.97 0.90 2k22A11 VAL 36 HG23 -0.06 -0.01 -0.02 -0.04 0.95 0.82 2k22A11 GLU 37 H -0.23 0.31 -0.23 -0.55 8.60 7.90 2k22A11 GLU 37 HA -0.23 0.02 0.42 -0.75 4.29 3.74 2k22A11 GLU 37 HB3 -0.75 0.01 0.20 -0.04 1.99 1.41 2k22A11 GLU 37 HG3 -0.65 0.05 -0.15 -0.04 2.34 1.56 2k22A11 GLU 37 HB2 -0.37 0.07 0.14 -0.04 2.09 1.90 2k22A11 GLU 37 HG2 -0.70 -0.03 -0.04 -0.04 2.34 1.53 2k22A11 TYR 38 H -0.33 0.73 -0.07 -0.55 8.29 8.07 2k22A11 TYR 38 HA -0.09 0.20 0.77 -0.75 4.56 4.69 2k22A11 TYR 38 HB3 0.02 -0.00 0.17 -0.04 2.98 3.13 2k22A11 TYR 38 HD2 -0.87 0.06 0.02 -0.04 7.15 6.32 2k22A11 TYR 38 HE2 -0.27 0.04 0.02 -0.04 6.85 6.59 2k22A11 TYR 38 HB2 -0.43 -0.01 0.05 -0.04 3.06 2.63 2k22A11 GLY 39 H -0.03 0.11 -0.78 -0.55 8.43 7.17 2k22A11 GLY 39 HA2 0.01 0.03 0.41 -0.51 4.01 3.95 2k22A11 GLY 39 HA3 0.05 0.01 0.47 -0.51 4.01 4.03 2k22A11 SER 40 H 0.03 0.16 0.18 -0.55 8.46 8.29 2k22A11 SER 40 HA 0.06 0.07 0.42 -0.75 4.49 4.29 2k22A11 SER 40 HB3 0.02 0.04 0.15 -0.04 3.93 4.10 2k22A11 SER 40 HB2 0.02 0.01 0.09 -0.04 3.95 4.03 2k22A11 GLU 41 H 0.05 0.13 -0.18 -0.55 8.60 8.06 2k22A11 GLU 41 HA 0.00 0.01 0.32 -0.75 4.29 3.88 2k22A11 GLU 41 HB3 0.02 0.00 0.06 -0.04 1.99 2.03 2k22A11 GLU 41 HG3 0.02 0.06 0.04 -0.04 2.34 2.42 2k22A11 GLU 41 HB2 0.06 0.20 0.03 -0.04 2.09 2.34 2k22A11 GLU 41 HG2 0.03 -0.03 0.09 -0.04 2.34 2.38 2k22A11 PHE 42 H 0.21 0.46 -0.63 -0.55 8.34 7.83 2k22A11 PHE 42 HA -0.01 0.04 0.49 -0.75 4.62 4.38 2k22A11 PHE 42 HB3 0.09 0.12 -0.01 -0.04 3.06 3.22 2k22A11 PHE 42 HD2 -0.15 0.04 -0.31 -0.04 7.28 6.81 2k22A11 PHE 42 HE2 -0.35 -0.02 -0.13 -0.04 7.38 6.84 2k22A11 PHE 42 HZ 0.16 -0.01 -0.10 -0.04 7.32 7.33 2k22A11 PHE 42 HB2 0.06 0.20 0.02 -0.04 3.15 3.40 2k22A11 THR 43 H 0.27 0.33 -0.02 -0.55 8.28 8.31 2k22A11 THR 43 HA 0.24 0.02 0.30 -0.75 4.39 4.19 2k22A11 THR 43 HB 0.11 0.04 -0.02 -0.04 4.32 4.40 2k22A11 THR 43 HG23 0.13 -0.01 -0.02 -0.04 1.22 1.27 2k22A11 LYS 44 H 0.05 0.69 -0.25 -0.55 8.42 8.36 2k22A11 LYS 44 HA -0.00 0.29 0.30 -0.75 4.32 4.15 2k22A11 LYS 44 HB3 -0.14 -0.05 -0.06 -0.04 1.79 1.51 2k22A11 LYS 44 HG3 0.01 0.05 -0.00 -0.04 1.46 1.48 2k22A11 LYS 44 HD3 -0.03 -0.02 -0.21 -0.04 1.68 1.38 2k22A11 LYS 44 HE3 -0.07 -0.02 -0.02 -0.04 2.99 2.84 2k22A11 LYS 44 HB2 -0.05 0.05 -0.00 -0.04 1.87 1.83 2k22A11 LYS 44 HG2 -0.04 -0.05 0.01 -0.04 1.46 1.34 2k22A11 LYS 44 HD2 -0.02 -0.05 -0.07 -0.04 1.69 1.51 2k22A11 LYS 44 HE2 -0.13 0.02 -0.04 -0.04 2.99 2.79 2k22A11 GLN 45 H -0.04 0.43 -0.29 -0.55 8.47 8.02 2k22A11 GLN 45 HA -0.01 -0.00 0.43 -0.75 4.36 4.01 2k22A11 GLN 45 HB3 -0.19 0.08 0.21 -0.04 2.02 2.08 2k22A11 GLN 45 HG3 -0.05 -0.11 -0.15 -0.04 2.39 2.03 2k22A11 GLN 45 HE21 0.00 0.00 0.03 -0.04 6.97 6.97 2k22A11 GLN 45 HE22 0.05 -0.01 0.04 -0.04 7.69 7.74 2k22A11 GLN 45 HB2 -0.06 0.14 0.21 -0.04 2.15 2.40 2k22A11 GLN 45 HG2 -0.11 0.04 -0.02 -0.04 2.40 2.27 2k22A11 MET 46 H -0.09 0.61 -0.27 -0.55 8.47 8.17 2k22A11 MET 46 HA 0.01 0.00 0.74 -0.75 4.52 4.52 2k22A11 MET 46 HB3 -0.29 -0.03 -0.02 -0.04 2.03 1.64 2k22A11 MET 46 HG3 0.00 0.18 -0.05 -0.04 2.56 2.65 2k22A11 MET 46 HE3 0.17 -0.02 -0.09 -0.04 2.10 2.13 2k22A11 MET 46 HB2 -0.04 -0.09 0.08 -0.04 2.15 2.07 2k22A11 MET 46 HG2 -0.29 -0.03 -0.14 -0.04 2.63 2.12 2k22A11 TYR 47 H 0.10 0.16 -0.89 -0.55 8.29 7.10 2k22A11 TYR 47 HA 0.04 0.02 0.14 -0.75 4.56 4.00 2k22A11 TYR 47 HB3 0.03 -0.06 0.13 -0.04 2.98 3.04 2k22A11 TYR 47 HD2 0.03 0.09 -0.04 -0.04 7.15 7.19 2k22A11 TYR 47 HE2 0.03 -0.03 -0.09 -0.04 6.85 6.72 2k22A11 TYR 47 HB2 0.04 -0.02 -0.46 -0.04 3.06 2.58 2k22A11 ASP 48 H 0.01 0.23 0.11 -0.55 8.40 8.20 2k22A11 ASP 48 HA -0.09 0.03 0.93 -0.75 4.63 4.75 2k22A11 ASP 48 HB3 0.01 0.00 0.20 -0.04 2.70 2.88 2k22A11 ASP 48 HB2 -0.28 0.22 0.15 -0.04 2.71 2.75 2k22A11 GLY 49 H -0.07 0.20 0.13 -0.55 8.43 8.14 2k22A11 GLY 49 HA2 -0.06 0.01 0.30 -0.51 4.01 3.75 2k22A11 GLY 49 HA3 -0.07 0.21 0.68 -0.51 4.01 4.32 2k22A11 ASN 50 H -0.13 0.12 -0.06 -0.55 8.53 7.91 2k22A11 ASN 50 HA -0.11 -0.00 0.23 -0.75 4.76 4.12 2k22A11 ASN 50 HB3 0.03 -0.06 0.15 -0.04 2.79 2.87 2k22A11 ASN 50 HD21 0.10 -0.01 0.00 -0.04 7.03 7.09 2k22A11 ASN 50 HD22 0.04 0.00 -0.04 -0.04 7.74 7.70 2k22A11 ASN 50 HB2 -0.07 0.24 0.11 -0.04 2.88 3.12 2k22A11 ASN 51 H -0.61 0.08 -0.87 -0.55 8.53 6.59 2k22A11 ASN 51 HA -0.58 0.06 0.51 -0.75 4.76 4.00 2k22A11 ASN 51 HB3 -0.14 0.12 -0.21 -0.04 2.79 2.52 2k22A11 ASN 51 HD21 -0.04 0.08 0.12 -0.04 7.03 7.15 2k22A11 ASN 51 HD22 0.00 -0.02 0.05 -0.04 7.74 7.72 2k22A11 ASN 51 HB2 -0.17 0.08 -0.32 -0.04 2.88 2.44 2k22A11 LEU 52 H -0.02 0.12 0.06 -0.55 8.37 7.98 2k22A11 LEU 52 HA 0.13 0.03 0.28 -0.75 4.35 4.04 2k22A11 LEU 52 HB3 0.07 -0.24 0.00 -0.04 1.64 1.43 2k22A11 LEU 52 HG 0.13 -0.07 0.10 -0.04 1.64 1.75 2k22A11 LEU 52 HD13 0.05 -0.03 -0.02 -0.04 0.93 0.89 2k22A11 LEU 52 HD23 0.23 -0.02 0.05 -0.04 0.89 1.11 2k22A11 LEU 52 HB2 0.03 0.06 -0.03 -0.04 1.64 1.66 2k22A11 PHE 53 H 0.18 0.09 0.12 -0.55 8.34 8.18 2k22A11 PHE 53 HA -0.04 0.22 0.60 -0.75 4.62 4.65 2k22A11 PHE 53 HB3 -0.02 -0.07 0.28 -0.04 3.06 3.22 2k22A11 PHE 53 HD2 -0.02 0.03 0.07 -0.04 7.28 7.31 2k22A11 PHE 53 HE2 -0.02 -0.01 -0.00 -0.04 7.38 7.31 2k22A11 PHE 53 HZ -0.01 -0.02 -0.01 -0.04 7.32 7.24 2k22A11 PHE 53 HB2 -0.02 0.07 0.21 -0.04 3.15 3.37 2k22A11 LYS 54 H 0.07 0.06 0.16 -0.55 8.42 8.16 2k22A11 LYS 54 HA -0.29 0.23 0.70 -0.75 4.32 4.20 2k22A11 LYS 54 HB3 -0.02 -0.13 0.15 -0.04 1.79 1.75 2k22A11 LYS 54 HG3 -0.07 -0.10 -0.29 -0.04 1.46 0.96 2k22A11 LYS 54 HD3 -0.08 0.15 -0.01 -0.04 1.68 1.70 2k22A11 LYS 54 HE3 -0.18 0.07 0.11 -0.04 2.99 2.95 2k22A11 LYS 54 HB2 -0.11 0.07 0.09 -0.04 1.87 1.87 2k22A11 LYS 54 HG2 -0.04 0.01 -0.13 -0.04 1.46 1.26 2k22A11 LYS 54 HD2 -0.20 0.01 0.03 -0.04 1.69 1.48 2k22A11 LYS 54 HE2 -0.09 -0.11 -0.01 -0.04 2.99 2.74 2k22A11 ASN 55 H 0.00 -0.10 0.11 -0.55 8.53 8.00 2k22A11 ASN 55 HA -0.00 0.14 0.17 -0.75 4.76 4.31 2k22A11 ASN 55 HB3 -0.02 -0.18 0.25 -0.04 2.79 2.80 2k22A11 ASN 55 HD21 -0.04 -0.14 0.06 -0.04 7.03 6.87 2k22A11 ASN 55 HD22 -0.04 -0.00 0.07 -0.04 7.74 7.73 2k22A11 ASN 55 HB2 -0.03 -0.05 -0.44 -0.04 2.88 2.32 2k22A11 VAL 56 H 0.04 -0.09 0.16 -0.55 8.24 7.79 2k22A11 VAL 56 HA 0.02 0.16 0.43 -0.75 4.13 3.99 2k22A11 VAL 56 HB 0.06 0.06 0.13 -0.04 2.12 2.33 2k22A11 VAL 56 HG13 0.00 0.00 -0.06 -0.04 0.97 0.87 2k22A11 VAL 56 HG23 0.02 -0.03 0.13 -0.04 0.95 1.03 2k22A11 ILE 57 H 0.04 0.57 0.21 -0.55 8.25 8.53 2k22A11 ILE 57 HA 0.04 0.14 0.95 -0.75 4.18 4.55 2k22A11 ILE 57 HB 0.01 -0.00 0.15 -0.04 1.89 2.00 2k22A11 ILE 57 HG13 0.01 0.07 -0.67 -0.04 1.21 0.58 2k22A11 ILE 57 HG23 -0.03 -0.02 -0.12 -0.04 0.93 0.72 2k22A11 ILE 57 HD13 -0.04 0.00 -0.02 -0.04 0.88 0.78 2k22A11 ILE 57 HG12 -0.01 -0.03 -0.09 -0.04 1.49 1.32 2k22A11 ILE 58 H 0.04 0.24 0.11 -0.55 8.25 8.10 2k22A11 ILE 58 HA 0.09 0.20 1.07 -0.75 4.18 4.80 2k22A11 ILE 58 HB 0.06 -0.01 0.13 -0.04 1.89 2.02 2k22A11 ILE 58 HG13 0.05 0.18 -0.11 -0.04 1.21 1.29 2k22A11 ILE 58 HG23 0.02 -0.01 0.01 -0.04 0.93 0.92 2k22A11 ILE 58 HD13 0.07 -0.01 -0.12 -0.04 0.88 0.78 2k22A11 ILE 58 HG12 0.03 -0.13 -0.31 -0.04 1.49 1.03 2k22A11 LEU 59 H 0.08 0.30 0.20 -0.55 8.37 8.40 2k22A11 LEU 59 HA 0.03 0.14 0.94 -0.75 4.35 4.70 2k22A11 LEU 59 HB3 0.03 -0.10 -0.12 -0.04 1.64 1.40 2k22A11 LEU 59 HG 0.01 0.00 -0.34 -0.04 1.64 1.28 2k22A11 LEU 59 HD13 -0.01 0.02 -0.10 -0.04 0.93 0.80 2k22A11 LEU 59 HD23 0.01 -0.01 -0.07 -0.04 0.89 0.78 2k22A11 LEU 59 HB2 0.05 0.03 0.06 -0.04 1.64 1.74 2k22A11 VAL 60 H 0.02 0.25 0.11 -0.55 8.24 8.06 2k22A11 VAL 60 HA 0.03 0.09 0.84 -0.75 4.13 4.33 2k22A11 VAL 60 HB 0.02 -0.03 0.03 -0.04 2.12 2.09 2k22A11 VAL 60 HG13 0.01 0.03 0.04 -0.04 0.97 1.02 2k22A11 VAL 60 HG23 0.02 0.00 -0.10 -0.04 0.95 0.83 2k22A11 ASN 61 H 0.02 0.36 0.10 -0.55 8.53 8.46 2k22A11 ASN 61 HA 0.02 -0.05 0.46 -0.75 4.76 4.43 2k22A11 ASN 61 HB3 0.02 -0.10 0.08 -0.04 2.79 2.74 2k22A11 ASN 61 HD21 0.01 -0.02 -0.12 -0.04 7.03 6.86 2k22A11 ASN 61 HD22 0.01 -0.02 -0.07 -0.04 7.74 7.62 2k22A11 ASN 61 HB2 0.01 0.01 0.20 -0.04 2.88 3.07 2k22A11 GLY 62 H 0.03 0.09 -0.53 -0.55 8.43 7.48 2k22A11 GLY 62 HA2 0.02 -0.07 0.18 -0.51 4.01 3.63 2k22A11 GLY 62 HA3 0.02 0.05 0.35 -0.51 4.01 3.92 2k22A11 ASN 63 H 0.02 0.03 -0.27 -0.55 8.53 7.76 2k22A11 ASN 63 HA 0.01 -0.06 0.42 -0.75 4.76 4.37 2k22A11 ASN 63 HB3 0.01 -0.03 -0.08 -0.04 2.79 2.65 2k22A11 ASN 63 HD21 0.01 -0.10 0.11 -0.04 7.03 7.01 2k22A11 ASN 63 HD22 0.00 -0.03 0.07 -0.04 7.74 7.74 2k22A11 ASN 63 HB2 0.01 0.16 -0.48 -0.04 2.88 2.53 2k22A11 ASN 64 H 0.01 0.14 0.12 -0.55 8.53 8.26 2k22A11 ASN 64 HA 0.01 0.02 0.55 -0.75 4.76 4.58 2k22A11 ASN 64 HB3 0.01 0.07 0.14 -0.04 2.79 2.97 2k22A11 ASN 64 HD21 0.01 -0.00 -0.08 -0.04 7.03 6.92 2k22A11 ASN 64 HD22 0.01 0.12 -0.05 -0.04 7.74 7.77 2k22A11 ASN 64 HB2 0.01 -0.04 0.11 -0.04 2.88 2.92 2k22A11 ILE 65 H 0.01 0.14 0.29 -0.55 8.25 8.14 2k22A11 ILE 65 HA 0.01 0.15 0.58 -0.75 4.18 4.16 2k22A11 ILE 65 HB 0.01 0.48 0.38 -0.04 1.89 2.71 2k22A11 ILE 65 HG13 0.01 -0.05 -0.14 -0.04 1.21 0.99 2k22A11 ILE 65 HG23 0.00 0.01 0.12 -0.04 0.93 1.03 2k22A11 ILE 65 HD13 -0.03 -0.03 -0.07 -0.04 0.88 0.71 2k22A11 ILE 65 HG12 -0.00 -0.12 0.18 -0.04 1.49 1.51 2k22A11 THR 66 H 0.02 0.04 -0.08 -0.55 8.28 7.70 2k22A11 THR 66 HA 0.02 0.03 0.16 -0.75 4.39 3.85 2k22A11 THR 66 HB 0.03 0.08 -0.04 -0.04 4.32 4.35 2k22A11 THR 66 HG23 0.05 0.00 0.02 -0.04 1.22 1.25 2k22A11 SER 67 H 0.01 0.04 -0.74 -0.55 8.46 7.23 2k22A11 SER 67 HA 0.01 0.02 0.28 -0.75 4.49 4.04 2k22A11 SER 67 HB3 0.01 0.03 -0.04 -0.04 3.93 3.89 2k22A11 SER 67 HB2 0.01 0.01 0.04 -0.04 3.95 3.97 2k22A11 MET 68 H 0.01 0.21 -0.36 -0.55 8.47 7.78 2k22A11 MET 68 HA 0.01 0.20 0.93 -0.75 4.52 4.91 2k22A11 MET 68 HB3 0.01 0.02 0.01 -0.04 2.03 2.03 2k22A11 MET 68 HG3 0.01 -0.00 0.17 -0.04 2.56 2.70 2k22A11 MET 68 HE3 0.01 -0.02 0.03 -0.04 2.10 2.08 2k22A11 MET 68 HB2 0.01 -0.02 0.04 -0.04 2.15 2.13 2k22A11 MET 68 HG2 0.01 -0.03 -0.04 -0.04 2.63 2.52 2k22A11 LYS 69 H 0.01 0.15 0.16 -0.55 8.42 8.19 2k22A11 LYS 69 HA 0.01 0.17 0.94 -0.75 4.32 4.69 2k22A11 LYS 69 HB3 0.01 -0.22 -0.22 -0.04 1.79 1.32 2k22A11 LYS 69 HG3 0.01 0.03 -0.11 -0.04 1.46 1.36 2k22A11 LYS 69 HD3 0.01 0.11 0.09 -0.04 1.68 1.85 2k22A11 LYS 69 HE3 0.01 0.06 -0.04 -0.04 2.99 2.98 2k22A11 LYS 69 HB2 0.01 0.02 -0.07 -0.04 1.87 1.79 2k22A11 LYS 69 HG2 0.01 0.04 -0.30 -0.04 1.46 1.17 2k22A11 LYS 69 HD2 0.01 -0.12 0.00 -0.04 1.69 1.55 2k22A11 LYS 69 HE2 0.01 -0.00 0.01 -0.04 2.99 2.96 2k22A11 GLY 70 H 0.02 0.19 0.06 -0.55 8.43 8.15 2k22A11 GLY 70 HA2 0.02 0.06 0.14 -0.51 4.01 3.71 2k22A11 GLY 70 HA3 0.03 0.03 0.37 -0.51 4.01 3.92 2k22A11 LEU 71 H 0.02 0.18 0.10 -0.55 8.37 8.13 2k22A11 LEU 71 HA -0.00 0.15 0.49 -0.75 4.35 4.24 2k22A11 LEU 71 HB3 0.01 0.03 -0.05 -0.04 1.64 1.59 2k22A11 LEU 71 HG 0.00 -0.09 -0.14 -0.04 1.64 1.37 2k22A11 LEU 71 HD13 -0.02 0.03 -0.07 -0.04 0.93 0.83 2k22A11 LEU 71 HD23 0.01 0.03 0.01 -0.04 0.89 0.91 2k22A11 LEU 71 HB2 0.02 0.03 0.11 -0.04 1.64 1.76 2k22A11 ASP 72 H 0.01 0.01 -0.41 -0.55 8.40 7.46 2k22A11 ASP 72 HA 0.01 0.09 0.43 -0.75 4.63 4.41 2k22A11 ASP 72 HB3 0.01 0.07 -0.01 -0.04 2.70 2.73 2k22A11 ASP 72 HB2 0.01 -0.08 -0.02 -0.04 2.71 2.58 2k22A11 THR 73 H 0.01 0.17 -0.83 -0.55 8.28 7.08 2k22A11 THR 73 HA 0.01 -0.03 0.44 -0.75 4.39 4.06 2k22A11 THR 73 HB 0.01 0.20 0.23 -0.04 4.32 4.71 2k22A11 THR 73 HG23 0.01 -0.01 -0.15 -0.04 1.22 1.04 2k22A11 GLU 74 H 0.01 0.07 0.24 -0.55 8.60 8.37 2k22A11 GLU 74 HA 0.02 0.15 0.81 -0.75 4.29 4.52 2k22A11 GLU 74 HB3 0.01 -0.00 0.18 -0.04 1.99 2.13 2k22A11 GLU 74 HG3 0.01 -0.00 -0.23 -0.04 2.34 2.08 2k22A11 GLU 74 HB2 0.01 0.10 0.23 -0.04 2.09 2.40 2k22A11 GLU 74 HG2 0.01 -0.07 0.07 -0.04 2.34 2.31 2k22A11 ILE 75 H 0.02 0.59 0.12 -0.55 8.25 8.42 2k22A11 ILE 75 HA 0.02 0.10 0.67 -0.75 4.18 4.21 2k22A11 ILE 75 HB 0.02 0.18 -0.09 -0.04 1.89 1.96 2k22A11 ILE 75 HG13 0.03 -0.06 -0.26 -0.04 1.21 0.88 2k22A11 ILE 75 HG23 0.02 0.02 -0.28 -0.04 0.93 0.65 2k22A11 ILE 75 HD13 0.05 0.02 -0.28 -0.04 0.88 0.63 2k22A11 ILE 75 HG12 0.03 -0.11 -0.68 -0.04 1.49 0.69 2k22A11 LYS 76 H 0.01 0.08 0.15 -0.55 8.42 8.10 2k22A11 LYS 76 HA 0.01 0.24 0.93 -0.75 4.32 4.74 2k22A11 LYS 76 HB3 0.00 -0.11 0.20 -0.04 1.79 1.84 2k22A11 LYS 76 HG3 0.01 0.00 -0.10 -0.04 1.46 1.33 2k22A11 LYS 76 HD3 0.00 -0.02 0.02 -0.04 1.68 1.65 2k22A11 LYS 76 HE3 0.00 0.04 0.04 -0.04 2.99 3.02 2k22A11 LYS 76 HB2 0.01 -0.05 0.11 -0.04 1.87 1.90 2k22A11 LYS 76 HG2 0.00 0.09 -0.05 -0.04 1.46 1.46 2k22A11 LYS 76 HD2 0.00 0.04 -0.01 -0.04 1.69 1.68 2k22A11 LYS 76 HE2 0.00 -0.06 0.07 -0.04 2.99 2.96 2k22A11 ASP 77 H -0.00 0.06 0.20 -0.55 8.40 8.11 2k22A11 ASP 77 HA -0.00 0.58 0.61 -0.75 4.63 5.06 2k22A11 ASP 77 HB3 -0.01 0.01 0.15 -0.04 2.70 2.81 2k22A11 ASP 77 HB2 -0.01 0.02 0.08 -0.04 2.71 2.75 2k22A11 ASP 78 H 0.00 -0.07 -0.03 -0.55 8.40 7.76 2k22A11 ASP 78 HA 0.00 0.13 0.50 -0.75 4.63 4.51 2k22A11 ASP 78 HB3 0.00 -0.03 -0.02 -0.04 2.70 2.61 2k22A11 ASP 78 HB2 0.00 -0.04 0.09 -0.04 2.71 2.72 2k22A11 ASP 79 H 0.01 -0.13 -0.41 -0.55 8.40 7.32 2k22A11 ASP 79 HA 0.01 -0.00 0.36 -0.75 4.63 4.25 2k22A11 ASP 79 HB3 0.02 -0.05 0.05 -0.04 2.70 2.68 2k22A11 ASP 79 HB2 0.01 0.34 0.13 -0.04 2.71 3.15 2k22A11 LYS 80 H 0.02 0.07 0.27 -0.55 8.42 8.22 2k22A11 LYS 80 HA 0.01 0.13 0.88 -0.75 4.32 4.59 2k22A11 LYS 80 HB3 0.01 0.19 -0.13 -0.04 1.79 1.82 2k22A11 LYS 80 HG3 0.02 -0.07 -0.13 -0.04 1.46 1.23 2k22A11 LYS 80 HD3 0.01 0.06 -0.05 -0.04 1.68 1.66 2k22A11 LYS 80 HE3 0.03 -0.03 -0.08 -0.04 2.99 2.87 2k22A11 LYS 80 HB2 0.01 0.04 0.05 -0.04 1.87 1.93 2k22A11 LYS 80 HG2 0.02 -0.05 0.06 -0.04 1.46 1.45 2k22A11 LYS 80 HD2 0.01 0.02 -0.08 -0.04 1.69 1.59 2k22A11 LYS 80 HE2 0.03 -0.03 -0.05 -0.04 2.99 2.89 2k22A11 ILE 81 H 0.01 0.68 0.37 -0.55 8.25 8.75 2k22A11 ILE 81 HA 0.03 0.10 1.13 -0.75 4.18 4.69 2k22A11 ILE 81 HB 0.02 0.09 0.15 -0.04 1.89 2.11 2k22A11 ILE 81 HG13 0.03 -0.17 -0.12 -0.04 1.21 0.91 2k22A11 ILE 81 HG23 0.04 -0.00 -0.11 -0.04 0.93 0.82 2k22A11 ILE 81 HD13 0.03 0.00 -0.11 -0.04 0.88 0.77 2k22A11 ILE 81 HG12 0.03 0.00 -0.07 -0.04 1.49 1.41 2k22A11 ASP 82 H 0.05 0.52 0.36 -0.55 8.40 8.78 2k22A11 ASP 82 HA -0.01 0.16 0.99 -0.75 4.63 5.01 2k22A11 ASP 82 HB3 0.07 0.02 0.03 -0.04 2.70 2.78 2k22A11 ASP 82 HB2 0.15 -0.06 0.10 -0.04 2.71 2.86 2k22A11 LEU 83 H -0.09 0.19 0.10 -0.55 8.37 8.02 2k22A11 LEU 83 HA 0.03 0.14 0.97 -0.75 4.35 4.74 2k22A11 LEU 83 HB3 0.04 0.02 -0.02 -0.04 1.64 1.65 2k22A11 LEU 83 HG 0.13 0.04 -0.04 -0.04 1.64 1.73 2k22A11 LEU 83 HD13 0.03 -0.06 -0.33 -0.04 0.93 0.53 2k22A11 LEU 83 HD23 0.01 0.03 -0.10 -0.04 0.89 0.80 2k22A11 LEU 83 HB2 0.08 0.06 -0.08 -0.04 1.64 1.66 2k22A11 PHE 84 H 0.08 0.45 0.16 -0.55 8.34 8.47 2k22A11 PHE 84 HA -0.65 0.15 1.00 -0.75 4.62 4.37 2k22A11 PHE 84 HB3 -0.19 0.10 0.05 -0.04 3.06 2.98 2k22A11 PHE 84 HD2 -0.19 0.01 -0.06 -0.04 7.28 7.00 2k22A11 PHE 84 HE2 -0.02 -0.02 -0.04 -0.04 7.38 7.26 2k22A11 PHE 84 HZ 0.02 -0.00 -0.03 -0.04 7.32 7.27 2k22A11 PHE 84 HB2 -0.13 0.23 0.23 -0.04 3.15 3.44 2k22A11 PRO 85 HA -0.01 0.05 0.41 -0.51 4.44 4.38 2k22A11 PRO 85 HB3 0.04 -0.14 0.11 -0.04 2.02 1.99 2k22A11 PRO 85 HG3 0.11 -0.06 0.10 -0.04 2.03 2.14 2k22A11 PRO 85 HD3 -0.82 0.09 0.21 -0.04 3.65 3.09 2k22A11 PRO 85 HB2 0.03 0.06 0.04 -0.04 2.28 2.37 2k22A11 PRO 85 HG2 0.02 0.13 0.03 -0.04 2.03 2.18 2k22A11 PRO 85 HD2 -0.36 0.15 0.25 -0.04 3.68 3.68 2k22A11 PRO 86 HA -0.00 0.43 0.28 -0.51 4.44 4.63 2k22A11 PRO 86 HB3 -0.01 -0.16 -0.23 -0.04 2.02 1.57 2k22A11 PRO 86 HG3 -0.00 0.07 -0.03 -0.04 2.03 2.03 2k22A11 PRO 86 HD3 0.00 0.14 0.11 -0.04 3.65 3.86 2k22A11 PRO 86 HB2 -0.02 0.01 -0.28 -0.04 2.28 1.94 2k22A11 PRO 86 HG2 -0.00 0.03 -0.12 -0.04 2.03 1.89 2k22A11 PRO 86 HD2 0.01 0.01 0.18 -0.04 3.68 3.84 2k22A11 VAL 87 H -0.01 0.24 0.13 -0.55 8.24 8.05 2k22A11 VAL 87 HA -0.00 0.10 0.35 -0.75 4.13 3.82 2k22A11 VAL 87 HB -0.01 0.03 0.04 -0.04 2.12 2.14 2k22A11 VAL 87 HG13 -0.02 0.02 0.06 -0.04 0.97 0.99 2k22A11 VAL 87 HG23 -0.02 0.01 0.02 -0.04 0.95 0.92 2k22A11 ALA 88 H -0.02 -0.00 -0.56 -0.55 8.40 7.27 2k22A11 ALA 88 HA -0.01 0.24 0.76 -0.75 4.34 4.57 2k22A11 ALA 88 HB3 -0.03 0.00 0.06 -0.04 1.41 1.39 2k22A11 GLY 89 H 0.00 0.38 -0.56 -0.55 8.43 7.71 2k22A11 GLY 89 HA2 0.00 0.21 0.90 -0.51 4.01 4.61 2k22A11 GLY 89 HA3 0.01 -0.11 0.27 -0.51 4.01 3.67 2k22A11 GLY 90 H 0.03 0.11 -0.00 -0.55 8.43 8.03 2k22A11 GLY 90 HA2 0.03 0.31 0.73 -0.51 4.01 4.57 2k22A11 GLY 90 HA3 0.05 -0.03 0.14 -0.51 4.01 3.66