============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 19 rings ring int. center anis. iso. PHE 12 1.000 -12.704 -31.252 -4.759 -99.200 -91.000 TRP 17 1.040 -5.840 -18.394 -7.724 -99.200 -91.000 TRP6 17 1.020 -4.080 -17.770 -6.195 -99.200 -91.000 TYR 46 0.840 1.369 -11.675 -3.871 -99.200 -91.000 PHE 53 1.000 -9.121 -5.244 -5.188 -99.200 -91.000 PHE 54 1.000 -9.812 -7.123 3.738 -99.200 -91.000 PHE 56 1.000 -9.587 2.508 -1.027 -99.200 -91.000 PHE 57 1.000 -13.456 -7.437 -4.455 -99.200 -91.000 TYR 65 0.840 -27.811 -6.379 -0.179 -99.200 -91.000 HIS 73 0.900 -37.678 -4.509 -7.449 -99.200 -91.000 PHE 78 1.000 -33.983 -10.711 -26.054 -99.200 -91.000 TYR 81 0.840 -42.286 -15.829 -23.044 -99.200 -91.000 TRP 87 1.040 -26.343 -19.874 -23.114 -99.200 -91.000 TRP6 87 1.020 -25.261 -22.020 -23.301 -99.200 -91.000 TYR 94 0.840 -31.310 -5.226 -23.320 -99.200 -91.000 TYR 103 0.840 -17.916 3.741 -26.575 -99.200 -91.000 TYR 107 0.840 -15.067 6.819 -22.192 -99.200 -91.000 HIS 112 0.900 -10.294 2.374 -5.201 -99.200 -91.000 HIS 121 0.900 -18.696 15.903 -14.196 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2k21A5 MET 1 H 0.04 0.00 0.00 -0.55 8.47 7.96 2k21A5 MET 1 HA -0.07 -0.03 0.22 -0.75 4.52 3.88 2k21A5 MET 1 HB2 0.18 0.10 0.02 -0.04 2.15 2.41 2k21A5 MET 1 HB3 0.07 -0.06 0.04 -0.04 2.03 2.04 2k21A5 MET 1 HG2 0.01 -0.18 -0.03 -0.04 2.63 2.40 2k21A5 MET 1 HG3 0.02 0.09 0.01 -0.04 2.56 2.63 2k21A5 MET 1 HE3 0.05 0.02 -0.03 -0.04 2.10 2.09 2k21A5 ILE 2 H -0.07 0.22 0.12 -0.55 8.25 7.97 2k21A5 ILE 2 HA -0.02 0.11 0.38 -0.75 4.18 3.90 2k21A5 ILE 2 HB -0.07 0.04 0.10 -0.04 1.89 1.92 2k21A5 ILE 2 HG12 -0.08 -0.02 0.08 -0.04 1.49 1.43 2k21A5 ILE 2 HG13 -0.05 0.07 0.04 -0.04 1.21 1.23 2k21A5 ILE 2 HG23 -0.04 0.02 0.08 -0.04 0.93 0.95 2k21A5 ILE 2 HD13 0.01 0.01 -0.07 -0.04 0.88 0.79 2k21A5 LEU 3 H -0.02 -0.07 -0.52 -0.55 8.37 7.21 2k21A5 LEU 3 HA -0.03 0.21 0.52 -0.75 4.35 4.30 2k21A5 LEU 3 HB2 -0.02 -0.07 -0.01 -0.04 1.64 1.50 2k21A5 LEU 3 HB3 0.00 0.07 -0.12 -0.04 1.64 1.55 2k21A5 LEU 3 HG -0.00 0.04 -0.03 -0.04 1.64 1.61 2k21A5 LEU 3 HD13 -0.01 0.02 0.00 -0.04 0.93 0.90 2k21A5 LEU 3 HD23 -0.11 0.01 -0.13 -0.04 0.89 0.61 2k21A5 SER 4 H 0.00 -0.01 -0.13 -0.55 8.46 7.77 2k21A5 SER 4 HA 0.01 0.14 0.51 -0.75 4.49 4.40 2k21A5 SER 4 HB2 0.03 -0.01 -0.00 -0.04 3.95 3.92 2k21A5 SER 4 HB3 0.03 0.05 0.08 -0.04 3.93 4.06 2k21A5 ASN 5 H 0.00 0.08 -0.08 -0.55 8.53 7.99 2k21A5 ASN 5 HA 0.00 0.09 0.42 -0.75 4.76 4.52 2k21A5 ASN 5 HB2 0.00 0.12 0.06 -0.04 2.88 3.02 2k21A5 ASN 5 HB3 -0.01 -0.00 0.04 -0.04 2.79 2.78 2k21A5 ASN 5 HD21 -0.01 0.01 -0.04 -0.04 7.03 6.95 2k21A5 ASN 5 HD22 -0.01 0.02 -0.07 -0.04 7.74 7.63 2k21A5 THR 6 H -0.00 0.15 -0.19 -0.55 8.28 7.70 2k21A5 THR 6 HA -0.00 0.11 0.46 -0.75 4.39 4.20 2k21A5 THR 6 HB -0.00 0.04 0.02 -0.04 4.32 4.33 2k21A5 THR 6 HG23 0.00 0.01 -0.15 -0.04 1.22 1.04 2k21A5 THR 7 H 0.01 0.08 -0.38 -0.55 8.28 7.45 2k21A5 THR 7 HA 0.03 0.13 0.67 -0.75 4.39 4.46 2k21A5 THR 7 HB 0.03 0.00 0.09 -0.04 4.32 4.40 2k21A5 THR 7 HG23 0.02 0.02 0.00 -0.04 1.22 1.22 2k21A5 ALA 8 H 0.01 0.31 -0.10 -0.55 8.40 8.06 2k21A5 ALA 8 HA 0.01 0.05 0.39 -0.75 4.34 4.04 2k21A5 ALA 8 HB3 -0.01 0.02 0.08 -0.04 1.41 1.45 2k21A5 VAL 9 H -0.00 0.20 -0.33 -0.55 8.24 7.56 2k21A5 VAL 9 HA -0.03 0.04 0.35 -0.75 4.13 3.73 2k21A5 VAL 9 HB -0.01 0.05 0.10 -0.04 2.12 2.22 2k21A5 VAL 9 HG13 0.01 -0.01 -0.12 -0.04 0.97 0.80 2k21A5 VAL 9 HG23 -0.02 -0.02 0.01 -0.04 0.95 0.88 2k21A5 THR 10 H 0.02 0.19 -0.63 -0.55 8.28 7.32 2k21A5 THR 10 HA 0.06 0.05 0.21 -0.75 4.39 3.95 2k21A5 THR 10 HB 0.16 -0.24 0.13 -0.04 4.32 4.34 2k21A5 THR 10 HG23 0.12 0.01 0.08 -0.04 1.22 1.39 2k21A5 PRO 11 HA -0.10 0.16 0.59 -0.51 4.44 4.57 2k21A5 PRO 11 HB2 -0.44 -0.01 0.01 -0.04 2.28 1.79 2k21A5 PRO 11 HB3 -0.17 0.04 0.15 -0.04 2.02 1.99 2k21A5 PRO 11 HG2 -0.25 0.01 0.07 -0.04 2.03 1.83 2k21A5 PRO 11 HG3 -0.13 0.09 0.09 -0.04 2.03 2.05 2k21A5 PRO 11 HD2 -0.22 0.01 0.18 -0.04 3.68 3.61 2k21A5 PRO 11 HD3 -0.07 0.16 -0.00 -0.04 3.65 3.69 2k21A5 PHE 12 H -0.27 0.10 -0.35 -0.55 8.34 7.26 2k21A5 PHE 12 HA 0.03 0.08 0.48 -0.75 4.62 4.46 2k21A5 PHE 12 HB2 0.03 0.03 0.04 -0.04 3.15 3.20 2k21A5 PHE 12 HB3 0.03 0.02 0.06 -0.04 3.06 3.12 2k21A5 PHE 12 HD2 0.02 -0.00 0.03 -0.04 7.28 7.28 2k21A5 PHE 12 HE2 0.01 0.03 0.01 -0.04 7.38 7.38 2k21A5 PHE 12 HZ 0.01 0.03 0.00 -0.04 7.32 7.32 2k21A5 LEU 13 H 0.11 0.37 -0.25 -0.55 8.37 8.05 2k21A5 LEU 13 HA 0.13 -0.05 0.08 -0.75 4.35 3.75 2k21A5 LEU 13 HB2 0.07 0.03 0.11 -0.04 1.64 1.81 2k21A5 LEU 13 HB3 0.03 0.18 0.08 -0.04 1.64 1.89 2k21A5 LEU 13 HG 0.11 -0.09 0.06 -0.04 1.64 1.68 2k21A5 LEU 13 HD13 0.09 -0.02 -0.00 -0.04 0.93 0.96 2k21A5 LEU 13 HD23 -0.01 0.01 0.01 -0.04 0.89 0.86 2k21A5 THR 14 H 0.05 0.27 -0.58 -0.55 8.28 7.48 2k21A5 THR 14 HA 0.15 0.02 0.13 -0.75 4.39 3.94 2k21A5 THR 14 HB 0.03 0.15 0.18 -0.04 4.32 4.64 2k21A5 THR 14 HG23 0.07 -0.02 0.02 -0.04 1.22 1.25 2k21A5 LYS 15 H 0.10 0.38 -0.13 -0.55 8.42 8.21 2k21A5 LYS 15 HA 0.07 0.02 0.17 -0.75 4.32 3.82 2k21A5 LYS 15 HB2 0.12 0.15 0.21 -0.04 1.87 2.31 2k21A5 LYS 15 HB3 0.08 -0.02 0.03 -0.04 1.79 1.84 2k21A5 LYS 15 HG2 0.05 -0.01 0.05 -0.04 1.46 1.51 2k21A5 LYS 15 HG3 0.08 0.01 0.05 -0.04 1.46 1.56 2k21A5 LYS 15 HD2 0.05 0.00 0.01 -0.04 1.69 1.71 2k21A5 LYS 15 HD3 0.04 -0.03 0.02 -0.04 1.68 1.67 2k21A5 LYS 15 HE2 0.03 0.00 -0.00 -0.04 2.99 2.98 2k21A5 LYS 15 HE3 0.03 0.00 -0.00 -0.04 2.99 2.98 2k21A5 LEU 16 H 0.13 0.44 -0.08 -0.55 8.37 8.31 2k21A5 LEU 16 HA 0.07 -0.01 0.23 -0.75 4.35 3.88 2k21A5 LEU 16 HB2 0.13 0.05 0.06 -0.04 1.64 1.84 2k21A5 LEU 16 HB3 0.10 0.01 0.09 -0.04 1.64 1.80 2k21A5 LEU 16 HG 0.08 0.01 -0.04 -0.04 1.64 1.65 2k21A5 LEU 16 HD13 0.04 -0.00 0.00 -0.04 0.93 0.93 2k21A5 LEU 16 HD23 0.10 0.03 -0.04 -0.04 0.89 0.94 2k21A5 TRP 17 H 0.25 0.64 -0.16 -0.55 7.97 8.15 2k21A5 TRP 17 HA 0.01 -0.02 0.03 -0.75 4.62 3.89 2k21A5 TRP 17 HB2 0.02 0.01 0.04 -0.04 3.23 3.27 2k21A5 TRP 17 HB3 0.02 0.11 0.02 -0.04 3.23 3.34 2k21A5 TRP 17 HD1 0.02 -0.01 -0.02 -0.04 7.22 7.16 2k21A5 TRP 17 HE1 0.02 -0.01 -0.02 -0.04 10.20 10.14 2k21A5 TRP 17 HE3 0.01 0.06 -0.11 -0.04 7.59 7.51 2k21A5 TRP 17 HZ2 0.04 -0.02 -0.02 -0.04 7.44 7.40 2k21A5 TRP 17 HZ3 0.03 -0.01 -0.04 -0.04 7.13 7.07 2k21A5 TRP 17 HH2 0.08 -0.03 -0.02 -0.04 7.19 7.17 2k21A5 GLN 18 H 0.15 0.49 0.00 -0.55 8.47 8.57 2k21A5 GLN 18 HA -0.15 0.03 0.63 -0.75 4.36 4.11 2k21A5 GLN 18 HB2 0.08 0.16 0.15 -0.04 2.15 2.49 2k21A5 GLN 18 HB3 0.02 0.04 0.18 -0.04 2.02 2.23 2k21A5 GLN 18 HG2 0.01 -0.02 0.02 -0.04 2.40 2.37 2k21A5 GLN 18 HG3 -0.04 -0.04 0.07 -0.04 2.39 2.33 2k21A5 GLN 18 HE21 0.08 0.02 0.00 -0.04 6.97 7.04 2k21A5 GLN 18 HE22 0.09 -0.02 0.01 -0.04 7.69 7.73 2k21A5 GLU 19 H 0.01 0.67 -0.01 -0.55 8.60 8.73 2k21A5 GLU 19 HA -0.03 -0.03 0.11 -0.75 4.29 3.59 2k21A5 GLU 19 HB2 0.02 0.13 0.13 -0.04 2.09 2.33 2k21A5 GLU 19 HB3 -0.00 -0.10 0.09 -0.04 1.99 1.93 2k21A5 GLU 19 HG2 0.00 -0.04 0.01 -0.04 2.34 2.28 2k21A5 GLU 19 HG3 0.02 0.05 0.00 -0.04 2.34 2.38 2k21A5 THR 20 H -0.07 0.41 -0.15 -0.55 8.28 7.92 2k21A5 THR 20 HA -0.06 -0.19 0.15 -0.75 4.39 3.54 2k21A5 THR 20 HB -0.21 0.12 0.03 -0.04 4.32 4.22 2k21A5 THR 20 HG23 -0.04 0.00 -0.05 -0.04 1.22 1.09 2k21A5 VAL 21 H -0.26 0.35 -0.19 -0.55 8.24 7.59 2k21A5 VAL 21 HA -0.18 0.09 0.49 -0.75 4.13 3.78 2k21A5 VAL 21 HB -0.30 0.08 0.20 -0.04 2.12 2.05 2k21A5 VAL 21 HG13 -0.22 -0.02 0.02 -0.04 0.97 0.71 2k21A5 VAL 21 HG23 -0.63 -0.02 0.04 -0.04 0.95 0.29 2k21A5 GLN 22 H -0.12 0.44 -0.05 -0.55 8.47 8.19 2k21A5 GLN 22 HA -0.08 0.04 0.09 -0.75 4.36 3.66 2k21A5 GLN 22 HB2 -0.07 0.05 0.03 -0.04 2.15 2.11 2k21A5 GLN 22 HB3 -0.05 -0.04 0.01 -0.04 2.02 1.90 2k21A5 GLN 22 HG2 -0.04 0.01 -0.07 -0.04 2.40 2.27 2k21A5 GLN 22 HG3 -0.05 -0.02 -0.00 -0.04 2.39 2.28 2k21A5 GLN 22 HE21 -0.03 0.02 -0.12 -0.04 6.97 6.80 2k21A5 GLN 22 HE22 -0.01 -0.03 -0.05 -0.04 7.69 7.56 2k21A5 GLN 23 H -0.06 0.51 0.05 -0.55 8.47 8.43 2k21A5 GLN 23 HA -0.03 0.11 0.60 -0.75 4.36 4.29 2k21A5 GLN 23 HB2 -0.03 -0.08 0.16 -0.04 2.15 2.17 2k21A5 GLN 23 HB3 -0.02 -0.06 0.10 -0.04 2.02 1.99 2k21A5 GLN 23 HG2 -0.02 0.02 -0.00 -0.04 2.40 2.36 2k21A5 GLN 23 HG3 -0.03 0.01 0.09 -0.04 2.39 2.42 2k21A5 GLN 23 HE21 -0.01 0.02 -0.00 -0.04 6.97 6.94 2k21A5 GLN 23 HE22 0.00 -0.01 -0.00 -0.04 7.69 7.63 2k21A5 GLY 24 H -0.06 0.18 -0.18 -0.55 8.43 7.83 2k21A5 GLY 24 HA2 -0.06 0.21 0.27 -0.51 4.01 3.92 2k21A5 GLY 24 HA3 -0.04 0.11 0.63 -0.51 4.01 4.19 2k21A5 GLY 25 H -0.04 0.11 0.08 -0.55 8.43 8.04 2k21A5 GLY 25 HA2 -0.02 0.01 0.18 -0.51 4.01 3.67 2k21A5 GLY 25 HA3 -0.02 0.13 0.57 -0.51 4.01 4.19 2k21A5 ASN 26 H -0.02 0.22 -0.28 -0.55 8.53 7.91 2k21A5 ASN 26 HA -0.01 -0.20 0.02 -0.75 4.76 3.81 2k21A5 ASN 26 HB2 -0.01 0.03 0.05 -0.04 2.88 2.91 2k21A5 ASN 26 HB3 -0.02 0.13 -0.03 -0.04 2.79 2.83 2k21A5 ASN 26 HD21 -0.01 0.02 -0.06 -0.04 7.03 6.93 2k21A5 ASN 26 HD22 -0.01 0.03 -0.19 -0.04 7.74 7.53 2k21A5 MET 27 H -0.01 0.02 -0.64 -0.55 8.47 7.29 2k21A5 MET 27 HA -0.00 0.08 0.23 -0.75 4.52 4.07 2k21A5 MET 27 HB2 -0.00 -0.02 -0.02 -0.04 2.15 2.07 2k21A5 MET 27 HB3 -0.00 0.06 -0.02 -0.04 2.03 2.03 2k21A5 MET 27 HG2 0.00 0.02 -0.03 -0.04 2.63 2.58 2k21A5 MET 27 HG3 -0.00 0.05 -0.02 -0.04 2.56 2.55 2k21A5 MET 27 HE3 -0.00 0.02 -0.03 -0.04 2.10 2.05 2k21A5 SER 28 H -0.01 0.28 -0.11 -0.55 8.46 8.08 2k21A5 SER 28 HA -0.01 0.07 0.31 -0.75 4.49 4.11 2k21A5 SER 28 HB2 -0.01 0.02 0.05 -0.04 3.95 3.96 2k21A5 SER 28 HB3 -0.01 -0.03 0.08 -0.04 3.93 3.93 2k21A5 GLY 29 H -0.01 -0.06 -0.22 -0.55 8.43 7.59 2k21A5 GLY 29 HA2 -0.01 0.07 0.36 -0.51 4.01 3.92 2k21A5 GLY 29 HA3 -0.01 0.17 0.47 -0.51 4.01 4.13 2k21A5 LEU 30 H -0.01 0.05 0.01 -0.55 8.37 7.87 2k21A5 LEU 30 HA -0.02 0.16 0.65 -0.75 4.35 4.40 2k21A5 LEU 30 HB2 -0.02 -0.04 -0.17 -0.04 1.64 1.37 2k21A5 LEU 30 HB3 -0.02 0.15 -0.06 -0.04 1.64 1.66 2k21A5 LEU 30 HG -0.02 0.09 0.04 -0.04 1.64 1.71 2k21A5 LEU 30 HD13 -0.02 -0.00 0.03 -0.04 0.93 0.90 2k21A5 LEU 30 HD23 -0.01 -0.02 -0.06 -0.04 0.89 0.75 2k21A5 ALA 31 H -0.01 0.05 0.01 -0.55 8.40 7.91 2k21A5 ALA 31 HA -0.02 0.17 0.51 -0.75 4.34 4.25 2k21A5 ALA 31 HB3 -0.01 0.01 0.08 -0.04 1.41 1.45 2k21A5 ARG 32 H -0.01 -0.06 -0.50 -0.55 8.46 7.33 2k21A5 ARG 32 HA -0.01 0.08 0.19 -0.75 4.34 3.85 2k21A5 ARG 32 HB2 -0.01 0.07 -0.14 -0.04 1.90 1.78 2k21A5 ARG 32 HB3 -0.01 0.00 -0.05 -0.04 1.80 1.70 2k21A5 ARG 32 HG2 -0.01 -0.05 -0.08 -0.04 1.67 1.49 2k21A5 ARG 32 HG3 -0.01 -0.02 -0.09 -0.04 1.67 1.51 2k21A5 ARG 32 HD2 -0.01 0.02 0.02 -0.04 3.22 3.21 2k21A5 ARG 32 HD3 -0.01 0.03 -0.01 -0.04 3.22 3.20 2k21A5 ARG 33 H -0.01 -0.04 -0.26 -0.55 8.46 7.60 2k21A5 ARG 33 HA -0.01 0.01 0.60 -0.75 4.34 4.18 2k21A5 ARG 33 HB2 -0.02 -0.06 0.07 -0.04 1.90 1.85 2k21A5 ARG 33 HB3 -0.02 0.11 -0.14 -0.04 1.80 1.71 2k21A5 ARG 33 HG2 -0.02 -0.01 -0.01 -0.04 1.67 1.60 2k21A5 ARG 33 HG3 -0.02 0.00 0.04 -0.04 1.67 1.66 2k21A5 ARG 33 HD2 -0.01 -0.01 -0.00 -0.04 3.22 3.15 2k21A5 ARG 33 HD3 -0.01 -0.01 0.00 -0.04 3.22 3.16 2k21A5 SER 34 H -0.01 0.06 0.12 -0.55 8.46 8.08 2k21A5 SER 34 HA -0.02 0.14 0.28 -0.75 4.49 4.14 2k21A5 SER 34 HB2 -0.01 0.05 0.15 -0.04 3.95 4.09 2k21A5 SER 34 HB3 -0.01 -0.08 0.09 -0.04 3.93 3.89 2k21A5 PRO 35 HA -0.03 0.13 0.39 -0.51 4.44 4.42 2k21A5 PRO 35 HB2 -0.03 -0.04 0.05 -0.04 2.28 2.23 2k21A5 PRO 35 HB3 -0.03 0.08 0.12 -0.04 2.02 2.15 2k21A5 PRO 35 HG2 -0.02 -0.03 0.05 -0.04 2.03 1.99 2k21A5 PRO 35 HG3 -0.02 0.06 0.08 -0.04 2.03 2.11 2k21A5 PRO 35 HD2 -0.02 0.01 0.20 -0.04 3.68 3.84 2k21A5 PRO 35 HD3 -0.02 0.22 0.20 -0.04 3.65 4.01 2k21A5 ARG 36 H -0.02 0.05 -0.43 -0.55 8.46 7.51 2k21A5 ARG 36 HA -0.02 -0.03 0.49 -0.75 4.34 4.03 2k21A5 ARG 36 HB2 -0.01 0.03 0.02 -0.04 1.90 1.89 2k21A5 ARG 36 HB3 -0.01 -0.04 -0.10 -0.04 1.80 1.61 2k21A5 ARG 36 HG2 -0.01 0.00 0.00 -0.04 1.67 1.62 2k21A5 ARG 36 HG3 -0.01 0.01 0.01 -0.04 1.67 1.63 2k21A5 ARG 36 HD2 -0.01 0.01 0.00 -0.04 3.22 3.18 2k21A5 ARG 36 HD3 -0.01 0.01 0.01 -0.04 3.22 3.18 2k21A5 SER 37 H -0.02 0.03 0.18 -0.55 8.46 8.11 2k21A5 SER 37 HA -0.02 0.24 0.55 -0.75 4.49 4.51 2k21A5 SER 37 HB2 -0.02 -0.05 0.09 -0.04 3.95 3.93 2k21A5 SER 37 HB3 -0.02 -0.10 0.00 -0.04 3.93 3.78 2k21A5 GLY 38 H -0.01 0.04 -0.06 -0.55 8.43 7.86 2k21A5 GLY 38 HA2 -0.01 0.11 0.26 -0.51 4.01 3.85 2k21A5 GLY 38 HA3 -0.01 0.19 0.72 -0.51 4.01 4.40 2k21A5 ASP 39 H -0.01 0.25 0.05 -0.55 8.40 8.14 2k21A5 ASP 39 HA -0.01 0.13 0.04 -0.75 4.63 4.04 2k21A5 ASP 39 HB2 -0.01 -0.01 -0.06 -0.04 2.71 2.58 2k21A5 ASP 39 HB3 -0.00 0.06 0.06 -0.04 2.70 2.77 2k21A5 GLY 40 H -0.01 0.01 -0.66 -0.55 8.43 7.22 2k21A5 GLY 40 HA2 -0.01 -0.03 0.30 -0.51 4.01 3.76 2k21A5 GLY 40 HA3 -0.01 0.16 0.44 -0.51 4.01 4.09 2k21A5 LYS 41 H -0.01 0.12 -0.06 -0.55 8.42 7.91 2k21A5 LYS 41 HA -0.00 0.15 0.31 -0.75 4.32 4.03 2k21A5 LYS 41 HB2 -0.01 0.02 -0.11 -0.04 1.87 1.72 2k21A5 LYS 41 HB3 -0.01 0.08 0.03 -0.04 1.79 1.85 2k21A5 LYS 41 HG2 -0.01 -0.02 -0.09 -0.04 1.46 1.30 2k21A5 LYS 41 HG3 -0.02 -0.02 -0.04 -0.04 1.46 1.34 2k21A5 LYS 41 HD2 -0.03 0.01 -0.03 -0.04 1.69 1.60 2k21A5 LYS 41 HD3 -0.02 0.05 -0.02 -0.04 1.68 1.64 2k21A5 LYS 41 HE2 -0.02 0.04 0.00 -0.04 2.99 2.97 2k21A5 LYS 41 HE3 -0.03 0.04 -0.01 -0.04 2.99 2.96 2k21A5 LEU 42 H -0.00 0.04 -0.40 -0.55 8.37 7.46 2k21A5 LEU 42 HA 0.03 0.07 0.42 -0.75 4.35 4.11 2k21A5 LEU 42 HB2 -0.01 -0.00 0.04 -0.04 1.64 1.63 2k21A5 LEU 42 HB3 -0.01 0.05 0.00 -0.04 1.64 1.65 2k21A5 LEU 42 HG 0.00 -0.07 0.07 -0.04 1.64 1.60 2k21A5 LEU 42 HD13 -0.05 0.02 0.01 -0.04 0.93 0.88 2k21A5 LEU 42 HD23 -0.02 0.02 -0.06 -0.04 0.89 0.78 2k21A5 GLU 43 H 0.01 0.44 -0.23 -0.55 8.60 8.27 2k21A5 GLU 43 HA 0.02 0.04 0.33 -0.75 4.29 3.93 2k21A5 GLU 43 HB2 0.01 0.14 0.15 -0.04 2.09 2.34 2k21A5 GLU 43 HB3 0.01 -0.01 0.06 -0.04 1.99 2.01 2k21A5 GLU 43 HG2 0.00 -0.05 0.08 -0.04 2.34 2.34 2k21A5 GLU 43 HG3 0.00 0.05 0.08 -0.04 2.34 2.43 2k21A5 ALA 44 H 0.02 0.30 -0.43 -0.55 8.40 7.74 2k21A5 ALA 44 HA 0.02 0.06 0.38 -0.75 4.34 4.04 2k21A5 ALA 44 HB3 0.01 -0.01 0.08 -0.04 1.41 1.46 2k21A5 LEU 45 H 0.05 0.18 -0.88 -0.55 8.37 7.17 2k21A5 LEU 45 HA 0.11 0.08 0.34 -0.75 4.35 4.12 2k21A5 LEU 45 HB2 0.03 0.08 0.14 -0.04 1.64 1.86 2k21A5 LEU 45 HB3 0.06 -0.21 0.01 -0.04 1.64 1.46 2k21A5 LEU 45 HG 0.04 0.20 -0.13 -0.04 1.64 1.71 2k21A5 LEU 45 HD13 0.03 0.00 -0.04 -0.04 0.93 0.88 2k21A5 LEU 45 HD23 0.06 -0.01 0.03 -0.04 0.89 0.93 2k21A5 TYR 46 H 0.34 0.18 0.11 -0.55 8.29 8.37 2k21A5 TYR 46 HA 0.02 0.14 0.25 -0.75 4.56 4.20 2k21A5 TYR 46 HB2 0.04 0.05 0.12 -0.04 3.06 3.23 2k21A5 TYR 46 HB3 0.02 0.03 0.14 -0.04 2.98 3.13 2k21A5 TYR 46 HD2 0.07 -0.00 0.08 -0.04 7.15 7.26 2k21A5 TYR 46 HE2 0.09 0.02 0.02 -0.04 6.85 6.94 2k21A5 VAL 47 H -0.27 0.07 -0.08 -0.55 8.24 7.41 2k21A5 VAL 47 HA -0.49 0.07 -0.04 -0.75 4.13 2.92 2k21A5 VAL 47 HB -0.55 0.04 0.03 -0.04 2.12 1.59 2k21A5 VAL 47 HG13 -0.04 0.01 0.02 -0.04 0.97 0.93 2k21A5 VAL 47 HG23 -0.11 0.02 -0.16 -0.04 0.95 0.66 2k21A5 LEU 48 H -0.06 0.10 0.02 -0.55 8.37 7.88 2k21A5 LEU 48 HA -0.01 0.05 0.59 -0.75 4.35 4.24 2k21A5 LEU 48 HB2 0.01 -0.03 0.13 -0.04 1.64 1.71 2k21A5 LEU 48 HB3 0.02 0.15 -0.01 -0.04 1.64 1.76 2k21A5 LEU 48 HG 0.02 -0.01 0.09 -0.04 1.64 1.69 2k21A5 LEU 48 HD13 0.00 -0.02 0.02 -0.04 0.93 0.90 2k21A5 LEU 48 HD23 0.02 0.02 0.01 -0.04 0.89 0.90 2k21A5 MET 49 H 0.00 0.28 -0.21 -0.55 8.47 8.00 2k21A5 MET 49 HA 0.08 0.06 0.53 -0.75 4.52 4.43 2k21A5 MET 49 HB2 0.02 0.30 0.10 -0.04 2.15 2.53 2k21A5 MET 49 HB3 0.01 0.01 0.09 -0.04 2.03 2.09 2k21A5 MET 49 HG2 -0.01 -0.03 -0.02 -0.04 2.63 2.53 2k21A5 MET 49 HG3 0.04 -0.03 0.09 -0.04 2.56 2.62 2k21A5 MET 49 HE3 0.03 0.02 0.07 -0.04 2.10 2.18 2k21A5 VAL 50 H -0.01 0.40 0.05 -0.55 8.24 8.13 2k21A5 VAL 50 HA 0.24 -0.02 0.23 -0.75 4.13 3.84 2k21A5 VAL 50 HB -0.08 0.06 0.12 -0.04 2.12 2.18 2k21A5 VAL 50 HG13 0.04 -0.01 -0.08 -0.04 0.97 0.88 2k21A5 VAL 50 HG23 0.02 -0.00 -0.01 -0.04 0.95 0.91 2k21A5 LEU 51 H 0.05 0.44 -0.21 -0.55 8.37 8.10 2k21A5 LEU 51 HA 0.15 -0.01 0.27 -0.75 4.35 4.01 2k21A5 LEU 51 HB2 0.02 -0.01 0.10 -0.04 1.64 1.71 2k21A5 LEU 51 HB3 0.05 0.12 0.14 -0.04 1.64 1.91 2k21A5 LEU 51 HG 0.06 0.03 -0.21 -0.04 1.64 1.48 2k21A5 LEU 51 HD13 0.09 -0.02 0.00 -0.04 0.93 0.97 2k21A5 LEU 51 HD23 0.02 -0.00 0.00 -0.04 0.89 0.87 2k21A5 GLY 52 H 0.13 0.37 -0.12 -0.55 8.43 8.26 2k21A5 GLY 52 HA2 0.10 0.01 0.42 -0.51 4.01 4.03 2k21A5 GLY 52 HA3 0.19 0.11 0.38 -0.51 4.01 4.18 2k21A5 PHE 53 H 0.32 0.70 -0.10 -0.55 8.34 8.71 2k21A5 PHE 53 HA 0.35 0.01 0.08 -0.75 4.62 4.30 2k21A5 PHE 53 HB2 0.13 0.03 0.02 -0.04 3.15 3.29 2k21A5 PHE 53 HB3 0.10 0.11 0.05 -0.04 3.06 3.27 2k21A5 PHE 53 HD2 0.10 0.04 -0.11 -0.04 7.28 7.27 2k21A5 PHE 53 HE2 -0.19 0.04 -0.03 -0.04 7.38 7.16 2k21A5 PHE 53 HZ -0.52 0.01 -0.02 -0.04 7.32 6.75 2k21A5 PHE 54 H 0.29 0.70 -0.03 -0.55 8.34 8.74 2k21A5 PHE 54 HA -0.09 -0.08 0.28 -0.75 4.62 3.98 2k21A5 PHE 54 HB2 0.02 -0.05 0.08 -0.04 3.15 3.15 2k21A5 PHE 54 HB3 0.01 0.12 0.20 -0.04 3.06 3.34 2k21A5 PHE 54 HD2 -0.01 0.02 0.01 -0.04 7.28 7.26 2k21A5 PHE 54 HE2 -0.04 -0.01 -0.03 -0.04 7.38 7.26 2k21A5 PHE 54 HZ -0.04 -0.00 -0.03 -0.04 7.32 7.20 2k21A5 GLY 55 H -0.05 0.49 -0.21 -0.55 8.43 8.11 2k21A5 GLY 55 HA2 -0.54 -0.02 0.22 -0.51 4.01 3.16 2k21A5 GLY 55 HA3 -0.33 0.11 0.32 -0.51 4.01 3.60 2k21A5 PHE 56 H -0.16 0.38 -0.05 -0.55 8.34 7.96 2k21A5 PHE 56 HA -0.10 0.05 0.68 -0.75 4.62 4.50 2k21A5 PHE 56 HB2 0.16 0.08 0.02 -0.04 3.15 3.36 2k21A5 PHE 56 HB3 0.11 -0.05 -0.07 -0.04 3.06 3.01 2k21A5 PHE 56 HD2 -0.11 -0.03 -0.08 -0.04 7.28 7.02 2k21A5 PHE 56 HE2 -0.11 -0.02 -0.00 -0.04 7.38 7.20 2k21A5 PHE 56 HZ -0.12 -0.02 -0.00 -0.04 7.32 7.14 2k21A5 PHE 57 H -0.06 1.03 0.16 -0.55 8.34 8.91 2k21A5 PHE 57 HA -0.19 0.04 0.66 -0.75 4.62 4.37 2k21A5 PHE 57 HB2 -1.58 0.06 0.02 -0.04 3.15 1.60 2k21A5 PHE 57 HB3 -0.62 0.04 -0.00 -0.04 3.06 2.44 2k21A5 PHE 57 HD2 -0.14 0.06 -0.02 -0.04 7.28 7.13 2k21A5 PHE 57 HE2 0.04 0.01 -0.03 -0.04 7.38 7.36 2k21A5 PHE 57 HZ 0.04 -0.00 -0.02 -0.04 7.32 7.29 2k21A5 THR 58 H -0.35 0.73 -0.02 -0.55 8.28 8.10 2k21A5 THR 58 HA -0.30 -0.05 0.47 -0.75 4.39 3.77 2k21A5 THR 58 HB -0.51 0.14 0.05 -0.04 4.32 3.97 2k21A5 THR 58 HG23 -0.24 -0.02 -0.11 -0.04 1.22 0.81 2k21A5 LEU 59 H -0.21 0.27 -0.34 -0.55 8.37 7.54 2k21A5 LEU 59 HA -0.12 0.04 0.67 -0.75 4.35 4.18 2k21A5 LEU 59 HB2 -0.14 0.15 0.20 -0.04 1.64 1.81 2k21A5 LEU 59 HB3 -0.04 0.14 0.18 -0.04 1.64 1.88 2k21A5 LEU 59 HG -0.04 -0.09 0.10 -0.04 1.64 1.57 2k21A5 LEU 59 HD13 -0.08 -0.01 0.02 -0.04 0.93 0.82 2k21A5 LEU 59 HD23 -0.03 0.02 0.05 -0.04 0.89 0.89 2k21A5 GLY 60 H -0.14 0.34 -0.21 -0.55 8.43 7.87 2k21A5 GLY 60 HA2 -0.05 0.01 0.27 -0.51 4.01 3.74 2k21A5 GLY 60 HA3 -0.20 0.11 0.39 -0.51 4.01 3.79 2k21A5 ILE 61 H -0.29 0.32 -0.43 -0.55 8.25 7.29 2k21A5 ILE 61 HA -0.15 0.03 0.53 -0.75 4.18 3.84 2k21A5 ILE 61 HB -0.18 0.25 0.04 -0.04 1.89 1.95 2k21A5 ILE 61 HG12 -0.18 -0.25 0.10 -0.04 1.49 1.12 2k21A5 ILE 61 HG13 -0.23 -0.03 0.06 -0.04 1.21 0.96 2k21A5 ILE 61 HG23 -0.10 -0.02 -0.12 -0.04 0.93 0.64 2k21A5 ILE 61 HD13 -0.58 0.03 0.06 -0.04 0.88 0.36 2k21A5 MET 62 H -0.09 0.28 -0.10 -0.55 8.47 8.01 2k21A5 MET 62 HA 0.04 0.03 0.61 -0.75 4.52 4.44 2k21A5 MET 62 HB2 -0.05 0.10 0.24 -0.04 2.15 2.40 2k21A5 MET 62 HB3 -0.01 0.00 0.13 -0.04 2.03 2.11 2k21A5 MET 62 HG2 -0.05 0.02 0.08 -0.04 2.63 2.64 2k21A5 MET 62 HG3 -0.04 -0.02 0.08 -0.04 2.56 2.54 2k21A5 MET 62 HE3 -0.10 -0.01 0.01 -0.04 2.10 1.96 2k21A5 LEU 63 H -0.03 0.66 -0.09 -0.55 8.37 8.36 2k21A5 LEU 63 HA -0.00 0.02 -0.01 -0.75 4.35 3.60 2k21A5 LEU 63 HB2 -0.01 0.02 -0.04 -0.04 1.64 1.58 2k21A5 LEU 63 HB3 0.01 0.08 -0.05 -0.04 1.64 1.63 2k21A5 LEU 63 HG -0.01 0.05 -0.05 -0.04 1.64 1.59 2k21A5 LEU 63 HD13 0.04 0.00 -0.07 -0.04 0.93 0.86 2k21A5 LEU 63 HD23 0.01 -0.01 -0.03 -0.04 0.89 0.82 2k21A5 SER 64 H -0.02 0.20 -0.36 -0.55 8.46 7.73 2k21A5 SER 64 HA -0.00 0.06 0.58 -0.75 4.49 4.37 2k21A5 SER 64 HB2 -0.02 0.07 0.19 -0.04 3.95 4.15 2k21A5 SER 64 HB3 -0.02 0.01 0.30 -0.04 3.93 4.18 2k21A5 TYR 65 H 0.09 0.56 -0.11 -0.55 8.29 8.27 2k21A5 TYR 65 HA -0.03 -0.05 0.01 -0.75 4.56 3.73 2k21A5 TYR 65 HB2 -0.05 -0.02 0.12 -0.04 3.06 3.07 2k21A5 TYR 65 HB3 -0.05 0.10 0.19 -0.04 2.98 3.18 2k21A5 TYR 65 HD2 -0.03 0.01 -0.07 -0.04 7.15 7.02 2k21A5 TYR 65 HE2 -0.02 0.00 -0.01 -0.04 6.85 6.78 2k21A5 ILE 66 H 0.04 0.69 0.03 -0.55 8.25 8.45 2k21A5 ILE 66 HA -0.12 0.02 0.61 -0.75 4.18 3.94 2k21A5 ILE 66 HB -0.01 0.06 0.01 -0.04 1.89 1.91 2k21A5 ILE 66 HG12 0.01 -0.03 0.02 -0.04 1.49 1.44 2k21A5 ILE 66 HG13 0.05 0.02 0.04 -0.04 1.21 1.28 2k21A5 ILE 66 HG23 -0.03 -0.00 -0.16 -0.04 0.93 0.70 2k21A5 ILE 66 HD13 0.01 -0.02 -0.11 -0.04 0.88 0.71 2k21A5 ARG 67 H -0.04 0.43 -0.16 -0.55 8.46 8.14 2k21A5 ARG 67 HA -0.05 0.02 0.36 -0.75 4.34 3.92 2k21A5 ARG 67 HB2 -0.02 0.22 0.18 -0.04 1.90 2.24 2k21A5 ARG 67 HB3 -0.02 0.01 0.07 -0.04 1.80 1.81 2k21A5 ARG 67 HG2 -0.01 -0.01 0.02 -0.04 1.67 1.62 2k21A5 ARG 67 HG3 -0.01 -0.02 0.01 -0.04 1.67 1.61 2k21A5 ARG 67 HD2 -0.01 0.00 -0.03 -0.04 3.22 3.14 2k21A5 ARG 67 HD3 -0.02 -0.05 0.06 -0.04 3.22 3.16 2k21A5 SER 68 H -0.10 0.48 -0.25 -0.55 8.46 8.04 2k21A5 SER 68 HA -0.07 0.06 0.29 -0.75 4.49 4.01 2k21A5 SER 68 HB2 -0.17 0.07 0.07 -0.04 3.95 3.88 2k21A5 SER 68 HB3 -0.07 -0.03 0.03 -0.04 3.93 3.82 2k21A5 LYS 69 H -0.29 0.43 -0.25 -0.55 8.42 7.75 2k21A5 LYS 69 HA -0.27 -0.07 0.03 -0.75 4.32 3.26 2k21A5 LYS 69 HB2 -0.29 0.18 0.22 -0.04 1.87 1.94 2k21A5 LYS 69 HB3 -0.20 -0.05 0.01 -0.04 1.79 1.52 2k21A5 LYS 69 HG2 -0.80 -0.01 0.10 -0.04 1.46 0.71 2k21A5 LYS 69 HG3 -0.63 -0.02 0.06 -0.04 1.46 0.83 2k21A5 LYS 69 HD2 -0.10 -0.02 0.02 -0.04 1.69 1.54 2k21A5 LYS 69 HD3 -0.16 -0.00 0.04 -0.04 1.68 1.52 2k21A5 LYS 69 HE2 -0.12 -0.02 -0.01 -0.04 2.99 2.80 2k21A5 LYS 69 HE3 -0.17 -0.00 0.00 -0.04 2.99 2.77 2k21A5 LYS 70 H -0.13 0.27 -0.39 -0.55 8.42 7.61 2k21A5 LYS 70 HA -0.07 0.04 0.68 -0.75 4.32 4.21 2k21A5 LYS 70 HB2 -0.05 0.09 0.07 -0.04 1.87 1.94 2k21A5 LYS 70 HB3 -0.03 -0.05 0.02 -0.04 1.79 1.69 2k21A5 LYS 70 HG2 -0.07 0.01 -0.01 -0.04 1.46 1.34 2k21A5 LYS 70 HG3 -0.05 -0.02 -0.07 -0.04 1.46 1.28 2k21A5 LYS 70 HD2 -0.02 -0.02 -0.01 -0.04 1.69 1.61 2k21A5 LYS 70 HD3 -0.02 -0.01 0.03 -0.04 1.68 1.64 2k21A5 LYS 70 HE2 -0.03 0.01 -0.02 -0.04 2.99 2.90 2k21A5 LYS 70 HE3 -0.02 -0.02 -0.02 -0.04 2.99 2.89 2k21A5 LEU 71 H -0.09 0.49 0.03 -0.55 8.37 8.25 2k21A5 LEU 71 HA -0.02 0.12 0.62 -0.75 4.35 4.32 2k21A5 LEU 71 HB2 -0.02 0.05 0.04 -0.04 1.64 1.67 2k21A5 LEU 71 HB3 -0.02 -0.03 0.05 -0.04 1.64 1.60 2k21A5 LEU 71 HG 0.02 0.01 0.08 -0.04 1.64 1.71 2k21A5 LEU 71 HD13 0.01 -0.00 -0.02 -0.04 0.93 0.88 2k21A5 LEU 71 HD23 0.02 -0.03 -0.00 -0.04 0.89 0.84 2k21A5 GLU 72 H -0.18 0.18 -0.18 -0.55 8.60 7.88 2k21A5 GLU 72 HA -0.07 -0.02 0.20 -0.75 4.29 3.65 2k21A5 GLU 72 HB2 -0.18 -0.06 -0.21 -0.04 2.09 1.60 2k21A5 GLU 72 HB3 -0.40 0.05 -0.03 -0.04 1.99 1.57 2k21A5 GLU 72 HG2 -0.11 -0.02 -0.06 -0.04 2.34 2.11 2k21A5 GLU 72 HG3 -0.09 -0.02 -0.14 -0.04 2.34 2.05 2k21A5 HIS 73 H -0.18 0.13 -0.40 -0.55 8.41 7.41 2k21A5 HIS 73 HA 0.00 -0.01 0.07 -0.75 4.63 3.94 2k21A5 HIS 73 HB2 0.00 0.07 0.07 -0.04 3.26 3.37 2k21A5 HIS 73 HB3 0.00 -0.03 0.04 -0.04 3.20 3.17 2k21A5 HIS 73 HD2 -0.01 0.04 0.01 -0.04 6.97 6.97 2k21A5 HIS 73 HE1 -0.01 -0.01 -0.04 -0.04 7.75 7.65 2k21A5 SER 74 H 0.08 0.31 0.18 -0.55 8.46 8.49 2k21A5 SER 74 HA 0.06 0.10 0.29 -0.75 4.49 4.18 2k21A5 SER 74 HB2 0.05 -0.01 0.22 -0.04 3.95 4.17 2k21A5 SER 74 HB3 0.05 -0.12 0.12 -0.04 3.93 3.94 2k21A5 ASN 75 H 0.04 0.23 -0.26 -0.55 8.53 8.01 2k21A5 ASN 75 HA 0.03 0.12 0.72 -0.75 4.76 4.87 2k21A5 ASN 75 HB2 0.02 0.02 0.16 -0.04 2.88 3.03 2k21A5 ASN 75 HB3 0.01 0.01 0.11 -0.04 2.79 2.88 2k21A5 ASN 75 HD21 0.03 0.07 -0.15 -0.04 7.03 6.94 2k21A5 ASN 75 HD22 0.01 0.01 -0.09 -0.04 7.74 7.63 2k21A5 ASP 76 H 0.02 0.28 -0.16 -0.55 8.40 7.99 2k21A5 ASP 76 HA -0.03 0.27 0.62 -0.75 4.63 4.74 2k21A5 ASP 76 HB2 -0.01 0.06 0.02 -0.04 2.71 2.73 2k21A5 ASP 76 HB3 -0.09 -0.16 -0.02 -0.04 2.70 2.40 2k21A5 PRO 77 HA -0.05 0.08 0.23 -0.51 4.44 4.19 2k21A5 PRO 77 HB2 -0.30 0.05 0.01 -0.04 2.28 2.01 2k21A5 PRO 77 HB3 -0.13 0.08 0.07 -0.04 2.02 2.00 2k21A5 PRO 77 HG2 -0.11 0.01 -0.01 -0.04 2.03 1.88 2k21A5 PRO 77 HG3 -0.06 0.10 0.04 -0.04 2.03 2.06 2k21A5 PRO 77 HD2 -0.04 0.08 0.14 -0.04 3.68 3.82 2k21A5 PRO 77 HD3 -0.03 0.21 0.14 -0.04 3.65 3.93 2k21A5 PHE 78 H 0.04 0.08 -0.38 -0.55 8.34 7.53 2k21A5 PHE 78 HA 0.01 0.15 0.72 -0.75 4.62 4.75 2k21A5 PHE 78 HB2 -0.15 -0.01 -0.02 -0.04 3.15 2.94 2k21A5 PHE 78 HB3 -0.01 0.05 -0.06 -0.04 3.06 3.00 2k21A5 PHE 78 HD2 -0.08 0.02 -0.01 -0.04 7.28 7.17 2k21A5 PHE 78 HE2 0.01 0.03 -0.04 -0.04 7.38 7.34 2k21A5 PHE 78 HZ 0.02 0.01 -0.03 -0.04 7.32 7.28 2k21A5 ASN 79 H 0.07 0.13 -0.03 -0.55 8.53 8.15 2k21A5 ASN 79 HA 0.09 0.40 0.84 -0.75 4.76 5.33 2k21A5 ASN 79 HB2 0.05 -0.07 0.11 -0.04 2.88 2.93 2k21A5 ASN 79 HB3 0.05 0.07 0.02 -0.04 2.79 2.90 2k21A5 ASN 79 HD21 0.06 0.07 0.05 -0.04 7.03 7.17 2k21A5 ASN 79 HD22 0.07 -0.01 0.03 -0.04 7.74 7.80 2k21A5 VAL 80 H 0.04 0.40 0.19 -0.55 8.24 8.33 2k21A5 VAL 80 HA 0.03 0.12 0.51 -0.75 4.13 4.03 2k21A5 VAL 80 HB 0.05 -0.05 0.05 -0.04 2.12 2.13 2k21A5 VAL 80 HG13 0.04 0.01 -0.08 -0.04 0.97 0.90 2k21A5 VAL 80 HG23 0.02 -0.02 0.06 -0.04 0.95 0.97 2k21A5 TYR 81 H 0.11 0.03 -0.18 -0.55 8.29 7.71 2k21A5 TYR 81 HA -0.03 0.09 0.39 -0.75 4.56 4.25 2k21A5 TYR 81 HB2 -0.10 0.07 0.12 -0.04 3.06 3.10 2k21A5 TYR 81 HB3 -0.09 0.03 -0.07 -0.04 2.98 2.81 2k21A5 TYR 81 HD2 -0.07 -0.02 -0.03 -0.04 7.15 6.99 2k21A5 TYR 81 HE2 -0.04 -0.01 -0.01 -0.04 6.85 6.76 2k21A5 ILE 82 H 0.07 0.02 -0.48 -0.55 8.25 7.31 2k21A5 ILE 82 HA 0.01 0.09 0.59 -0.75 4.18 4.11 2k21A5 ILE 82 HB 0.09 0.12 0.01 -0.04 1.89 2.07 2k21A5 ILE 82 HG12 0.02 0.02 -0.05 -0.04 1.49 1.44 2k21A5 ILE 82 HG13 0.08 0.05 -0.37 -0.04 1.21 0.92 2k21A5 ILE 82 HG23 0.06 -0.04 -0.15 -0.04 0.93 0.77 2k21A5 ILE 82 HD13 0.05 -0.02 -0.05 -0.04 0.88 0.81 2k21A5 GLU 83 H 0.03 0.10 0.10 -0.55 8.60 8.28 2k21A5 GLU 83 HA 0.05 0.23 0.27 -0.75 4.29 4.08 2k21A5 GLU 83 HB2 0.04 -0.11 0.06 -0.04 2.09 2.04 2k21A5 GLU 83 HB3 0.04 -0.02 0.05 -0.04 1.99 2.03 2k21A5 GLU 83 HG2 0.02 0.04 0.01 -0.04 2.34 2.37 2k21A5 GLU 83 HG3 0.01 0.09 -0.07 -0.04 2.34 2.33 2k21A5 SER 84 H 0.07 0.22 0.20 -0.55 8.46 8.40 2k21A5 SER 84 HA 0.13 0.07 0.20 -0.75 4.49 4.14 2k21A5 SER 84 HB2 0.08 0.02 0.17 -0.04 3.95 4.18 2k21A5 SER 84 HB3 0.07 0.02 0.11 -0.04 3.93 4.09 2k21A5 ASP 85 H 0.08 -0.04 -0.54 -0.55 8.40 7.35 2k21A5 ASP 85 HA 0.10 0.13 0.28 -0.75 4.63 4.38 2k21A5 ASP 85 HB2 0.06 -0.06 0.02 -0.04 2.71 2.68 2k21A5 ASP 85 HB3 0.05 0.01 -0.04 -0.04 2.70 2.69 2k21A5 ALA 86 H 0.08 0.10 -0.08 -0.55 8.40 7.96 2k21A5 ALA 86 HA 0.06 0.08 0.43 -0.75 4.34 4.15 2k21A5 ALA 86 HB3 0.01 -0.03 0.12 -0.04 1.41 1.47 2k21A5 TRP 87 H 0.17 0.20 -0.14 -0.55 7.97 7.64 2k21A5 TRP 87 HA 0.05 -0.10 0.28 -0.75 4.62 4.09 2k21A5 TRP 87 HB2 0.04 0.03 0.03 -0.04 3.23 3.28 2k21A5 TRP 87 HB3 0.03 0.16 0.02 -0.04 3.23 3.40 2k21A5 TRP 87 HD1 0.04 0.06 -0.13 -0.04 7.22 7.15 2k21A5 TRP 87 HE1 0.03 -0.08 -0.32 -0.04 10.20 9.79 2k21A5 TRP 87 HE3 0.02 0.13 0.07 -0.04 7.59 7.77 2k21A5 TRP 87 HZ2 0.02 -0.04 -0.07 -0.04 7.44 7.31 2k21A5 TRP 87 HZ3 0.02 -0.01 0.02 -0.04 7.13 7.11 2k21A5 TRP 87 HH2 0.02 -0.02 -0.01 -0.04 7.19 7.13 2k21A5 GLN 88 H -0.09 -0.07 0.13 -0.55 8.47 7.89 2k21A5 GLN 88 HA -0.52 0.22 0.70 -0.75 4.36 4.02 2k21A5 GLN 88 HB2 -0.04 -0.05 -0.08 -0.04 2.15 1.94 2k21A5 GLN 88 HB3 -0.10 0.00 -0.08 -0.04 2.02 1.81 2k21A5 GLN 88 HG2 -0.19 0.18 -0.45 -0.04 2.40 1.90 2k21A5 GLN 88 HG3 -0.06 -0.04 -0.19 -0.04 2.39 2.05 2k21A5 GLN 88 HE21 -0.10 0.06 -0.07 -0.04 6.97 6.81 2k21A5 GLN 88 HE22 -0.07 -0.01 -0.03 -0.04 7.69 7.54 2k21A5 GLU 89 H 0.07 -0.00 0.19 -0.55 8.60 8.31 2k21A5 GLU 89 HA 0.12 0.24 0.66 -0.75 4.29 4.56 2k21A5 GLU 89 HB2 0.20 0.06 0.05 -0.04 2.09 2.36 2k21A5 GLU 89 HB3 0.15 -0.27 0.06 -0.04 1.99 1.88 2k21A5 GLU 89 HG2 0.07 0.12 -0.14 -0.04 2.34 2.35 2k21A5 GLU 89 HG3 0.17 0.01 -0.00 -0.04 2.34 2.47 2k21A5 LYS 90 H 0.12 0.11 0.18 -0.55 8.42 8.27 2k21A5 LYS 90 HA 0.15 0.24 0.39 -0.75 4.32 4.35 2k21A5 LYS 90 HB2 0.09 -0.04 0.15 -0.04 1.87 2.03 2k21A5 LYS 90 HB3 0.06 0.03 0.15 -0.04 1.79 1.98 2k21A5 LYS 90 HG2 0.06 0.06 0.02 -0.04 1.46 1.55 2k21A5 LYS 90 HG3 0.20 0.02 -0.11 -0.04 1.46 1.53 2k21A5 LYS 90 HD2 0.11 -0.00 -0.00 -0.04 1.69 1.76 2k21A5 LYS 90 HD3 0.06 -0.01 0.01 -0.04 1.68 1.70 2k21A5 LYS 90 HE2 0.06 0.02 -0.01 -0.04 2.99 3.02 2k21A5 LYS 90 HE3 0.03 0.02 -0.01 -0.04 2.99 2.99 2k21A5 ASP 91 H 0.05 0.01 -0.34 -0.55 8.40 7.58 2k21A5 ASP 91 HA -0.28 0.00 0.11 -0.75 4.63 3.71 2k21A5 ASP 91 HB2 0.01 0.22 0.18 -0.04 2.71 3.07 2k21A5 ASP 91 HB3 -0.06 -0.07 0.17 -0.04 2.70 2.70 2k21A5 LYS 92 H -0.02 0.03 -0.15 -0.55 8.42 7.72 2k21A5 LYS 92 HA -0.02 0.14 -0.08 -0.75 4.32 3.61 2k21A5 LYS 92 HB2 0.02 -0.06 0.04 -0.04 1.87 1.83 2k21A5 LYS 92 HB3 0.01 0.10 -0.16 -0.04 1.79 1.69 2k21A5 LYS 92 HG2 0.01 0.08 -0.02 -0.04 1.46 1.49 2k21A5 LYS 92 HG3 0.04 -0.10 0.02 -0.04 1.46 1.37 2k21A5 LYS 92 HD2 0.03 0.04 0.01 -0.04 1.69 1.73 2k21A5 LYS 92 HD3 0.03 0.00 -0.01 -0.04 1.68 1.66 2k21A5 LYS 92 HE2 0.01 -0.01 -0.03 -0.04 2.99 2.91 2k21A5 LYS 92 HE3 0.01 0.03 -0.01 -0.04 2.99 2.98 2k21A5 ALA 93 H -0.03 0.05 0.00 -0.55 8.40 7.87 2k21A5 ALA 93 HA 0.01 0.13 0.55 -0.75 4.34 4.28 2k21A5 ALA 93 HB3 0.07 0.02 0.08 -0.04 1.41 1.54 2k21A5 TYR 94 H -0.18 0.11 -0.16 -0.55 8.29 7.51 2k21A5 TYR 94 HA -0.08 0.06 0.06 -0.75 4.56 3.84 2k21A5 TYR 94 HB2 -0.49 -0.07 0.05 -0.04 3.06 2.51 2k21A5 TYR 94 HB3 -0.37 0.09 0.18 -0.04 2.98 2.84 2k21A5 TYR 94 HD2 -0.01 0.01 -0.02 -0.04 7.15 7.10 2k21A5 TYR 94 HE2 0.03 0.04 -0.02 -0.04 6.85 6.86 2k21A5 VAL 95 H -0.07 0.54 -0.10 -0.55 8.24 8.05 2k21A5 VAL 95 HA -0.12 0.00 -0.01 -0.75 4.13 3.26 2k21A5 VAL 95 HB -0.04 -0.07 -0.15 -0.04 2.12 1.82 2k21A5 VAL 95 HG13 -0.03 0.01 -0.03 -0.04 0.97 0.88 2k21A5 VAL 95 HG23 -0.02 0.05 0.04 -0.04 0.95 0.98 2k21A5 GLN 96 H -0.05 0.40 -0.20 -0.55 8.47 8.07 2k21A5 GLN 96 HA -0.04 -0.01 0.15 -0.75 4.36 3.70 2k21A5 GLN 96 HB2 -0.02 0.18 0.19 -0.04 2.15 2.46 2k21A5 GLN 96 HB3 -0.02 -0.01 -0.02 -0.04 2.02 1.93 2k21A5 GLN 96 HG2 -0.02 -0.02 0.04 -0.04 2.40 2.35 2k21A5 GLN 96 HG3 -0.02 -0.02 0.05 -0.04 2.39 2.36 2k21A5 GLN 96 HE21 0.00 0.05 0.06 -0.04 6.97 7.05 2k21A5 GLN 96 HE22 0.01 -0.04 -0.00 -0.04 7.69 7.61 2k21A5 ALA 97 H -0.06 0.39 0.03 -0.55 8.40 8.22 2k21A5 ALA 97 HA -0.03 0.04 0.59 -0.75 4.34 4.18 2k21A5 ALA 97 HB3 -0.02 0.01 0.12 -0.04 1.41 1.47 2k21A5 ARG 98 H -0.22 0.76 -0.03 -0.55 8.46 8.42 2k21A5 ARG 98 HA -0.20 0.00 0.23 -0.75 4.34 3.63 2k21A5 ARG 98 HB2 -0.83 -0.06 -0.03 -0.04 1.90 0.94 2k21A5 ARG 98 HB3 -0.32 0.04 -0.14 -0.04 1.80 1.33 2k21A5 ARG 98 HG2 -0.13 0.02 -0.13 -0.04 1.67 1.39 2k21A5 ARG 98 HG3 -0.16 -0.05 0.00 -0.04 1.67 1.42 2k21A5 ARG 98 HD2 -0.27 -0.01 -0.04 -0.04 3.22 2.86 2k21A5 ARG 98 HD3 -0.17 -0.04 -0.07 -0.04 3.22 2.90 2k21A5 VAL 99 H -0.08 0.77 0.00 -0.55 8.24 8.39 2k21A5 VAL 99 HA 0.00 -0.03 0.19 -0.75 4.13 3.54 2k21A5 VAL 99 HB -0.03 0.10 0.12 -0.04 2.12 2.27 2k21A5 VAL 99 HG13 -0.03 -0.01 0.03 -0.04 0.97 0.92 2k21A5 VAL 99 HG23 -0.02 -0.03 -0.03 -0.04 0.95 0.82 2k21A5 LEU 100 H -0.01 0.31 -0.26 -0.55 8.37 7.86 2k21A5 LEU 100 HA 0.08 -0.03 -0.03 -0.75 4.35 3.61 2k21A5 LEU 100 HB2 0.00 0.14 0.15 -0.04 1.64 1.89 2k21A5 LEU 100 HB3 0.03 -0.03 0.06 -0.04 1.64 1.66 2k21A5 LEU 100 HG -0.02 0.13 0.15 -0.04 1.64 1.85 2k21A5 LEU 100 HD13 -0.01 -0.01 0.05 -0.04 0.93 0.92 2k21A5 LEU 100 HD23 -0.05 -0.02 0.03 -0.04 0.89 0.81 2k21A5 GLU 101 H -0.00 0.28 -0.01 -0.55 8.60 8.32 2k21A5 GLU 101 HA 0.03 0.04 0.65 -0.75 4.29 4.26 2k21A5 GLU 101 HB2 -0.01 0.01 0.12 -0.04 2.09 2.17 2k21A5 GLU 101 HB3 -0.04 0.02 0.13 -0.04 1.99 2.07 2k21A5 GLU 101 HG2 0.01 -0.02 0.06 -0.04 2.34 2.36 2k21A5 GLU 101 HG3 0.01 -0.03 0.01 -0.04 2.34 2.29 2k21A5 SER 102 H -0.01 1.25 0.30 -0.55 8.46 9.46 2k21A5 SER 102 HA 0.00 0.02 0.60 -0.75 4.49 4.37 2k21A5 SER 102 HB2 -0.03 -0.06 0.02 -0.04 3.95 3.84 2k21A5 SER 102 HB3 -0.01 0.04 -0.12 -0.04 3.93 3.80 2k21A5 TYR 103 H 0.13 1.00 0.05 -0.55 8.29 8.92 2k21A5 TYR 103 HA 0.01 0.02 0.50 -0.75 4.56 4.34 2k21A5 TYR 103 HB2 0.01 -0.07 -0.03 -0.04 3.06 2.92 2k21A5 TYR 103 HB3 0.02 0.08 -0.16 -0.04 2.98 2.88 2k21A5 TYR 103 HD2 0.03 0.03 -0.07 -0.04 7.15 7.10 2k21A5 TYR 103 HE2 0.06 -0.00 -0.04 -0.04 6.85 6.83 2k21A5 LYS 104 H 0.07 0.31 -0.23 -0.55 8.42 8.02 2k21A5 LYS 104 HA -0.14 0.07 0.62 -0.75 4.32 4.11 2k21A5 LYS 104 HB2 -0.03 -0.04 0.08 -0.04 1.87 1.84 2k21A5 LYS 104 HB3 0.05 0.12 0.13 -0.04 1.79 2.05 2k21A5 LYS 104 HG2 0.01 0.22 -0.11 -0.04 1.46 1.54 2k21A5 LYS 104 HG3 -0.00 -0.05 -0.26 -0.04 1.46 1.10 2k21A5 LYS 104 HD2 0.01 -0.05 0.03 -0.04 1.69 1.63 2k21A5 LYS 104 HD3 0.03 0.03 0.11 -0.04 1.68 1.80 2k21A5 LYS 104 HE2 0.01 -0.04 0.01 -0.04 2.99 2.93 2k21A5 LYS 104 HE3 0.01 -0.05 0.03 -0.04 2.99 2.95 2k21A5 SER 105 H -0.00 0.17 -0.38 -0.55 8.46 7.70 2k21A5 SER 105 HA 0.01 0.08 0.76 -0.75 4.49 4.59 2k21A5 SER 105 HB2 0.01 0.14 0.19 -0.04 3.95 4.25 2k21A5 SER 105 HB3 0.00 0.02 0.10 -0.04 3.93 4.01 2k21A5 CYS 106 H -0.04 0.31 -0.10 -0.55 8.50 8.13 2k21A5 CYS 106 HA -0.04 0.07 0.52 -0.75 4.58 4.38 2k21A5 CYS 106 HB2 -0.03 0.05 0.14 -0.04 2.97 3.09 2k21A5 CYS 106 HB3 -0.11 0.06 0.13 -0.04 2.97 3.02 2k21A5 TYR 107 H 0.01 0.02 -0.58 -0.55 8.29 7.19 2k21A5 TYR 107 HA -0.09 0.03 0.48 -0.75 4.56 4.24 2k21A5 TYR 107 HB2 -0.13 0.16 0.03 -0.04 3.06 3.08 2k21A5 TYR 107 HB3 -0.07 -0.03 -0.11 -0.04 2.98 2.72 2k21A5 TYR 107 HD2 -0.25 0.12 0.07 -0.04 7.15 7.06 2k21A5 TYR 107 HE2 -0.21 -0.03 0.01 -0.04 6.85 6.58 2k21A5 VAL 108 H 0.05 0.09 -0.31 -0.55 8.24 7.52 2k21A5 VAL 108 HA 0.02 0.07 0.58 -0.75 4.13 4.04 2k21A5 VAL 108 HB 0.00 -0.02 0.04 -0.04 2.12 2.10 2k21A5 VAL 108 HG13 0.02 -0.01 -0.03 -0.04 0.97 0.91 2k21A5 VAL 108 HG23 0.01 -0.01 0.09 -0.04 0.95 1.00 2k21A5 VAL 109 H -0.00 0.23 0.08 -0.55 8.24 8.00 2k21A5 VAL 109 HA -0.00 0.07 0.35 -0.75 4.13 3.79 2k21A5 VAL 109 HB -0.01 -0.05 0.13 -0.04 2.12 2.15 2k21A5 VAL 109 HG13 -0.03 0.05 -0.09 -0.04 0.97 0.86 2k21A5 VAL 109 HG23 -0.03 -0.00 0.03 -0.04 0.95 0.91 2k21A5 GLU 110 H 0.01 0.17 0.04 -0.55 8.60 8.28 2k21A5 GLU 110 HA 0.01 0.18 0.61 -0.75 4.29 4.34 2k21A5 GLU 110 HB2 0.00 0.01 0.02 -0.04 2.09 2.09 2k21A5 GLU 110 HB3 0.01 0.01 -0.01 -0.04 1.99 1.96 2k21A5 GLU 110 HG2 0.01 -0.02 0.08 -0.04 2.34 2.37 2k21A5 GLU 110 HG3 0.00 0.03 0.03 -0.04 2.34 2.37 2k21A5 ASN 111 H 0.02 0.07 -0.15 -0.55 8.53 7.93 2k21A5 ASN 111 HA 0.07 0.11 0.67 -0.75 4.76 4.85 2k21A5 ASN 111 HB2 0.05 -0.03 0.05 -0.04 2.88 2.91 2k21A5 ASN 111 HB3 0.10 0.05 -0.08 -0.04 2.79 2.82 2k21A5 ASN 111 HD21 0.07 -0.02 -0.03 -0.04 7.03 7.01 2k21A5 ASN 111 HD22 0.02 0.02 -0.02 -0.04 7.74 7.72 2k21A5 HIS 112 H 0.16 0.14 0.00 -0.55 8.41 8.17 2k21A5 HIS 112 HA -0.00 0.07 0.51 -0.75 4.63 4.46 2k21A5 HIS 112 HB2 -0.00 0.03 0.05 -0.04 3.26 3.30 2k21A5 HIS 112 HB3 0.10 -0.03 0.09 -0.04 3.20 3.31 2k21A5 HIS 112 HD2 -0.22 -0.01 0.01 -0.04 6.97 6.70 2k21A5 HIS 112 HE1 -0.26 0.00 -0.13 -0.04 7.75 7.32 2k21A5 LEU 113 H -0.27 0.17 0.06 -0.55 8.37 7.79 2k21A5 LEU 113 HA 0.10 0.07 0.58 -0.75 4.35 4.35 2k21A5 LEU 113 HB2 -0.12 0.08 -0.03 -0.04 1.64 1.53 2k21A5 LEU 113 HB3 -0.12 -0.13 -0.31 -0.04 1.64 1.04 2k21A5 LEU 113 HG -0.01 -0.07 0.00 -0.04 1.64 1.53 2k21A5 LEU 113 HD13 0.02 0.03 -0.08 -0.04 0.93 0.86 2k21A5 LEU 113 HD23 -0.05 0.02 -0.05 -0.04 0.89 0.76 2k21A5 ALA 114 H -0.16 0.12 0.00 -0.55 8.40 7.81 2k21A5 ALA 114 HA -0.04 0.07 0.23 -0.75 4.34 3.85 2k21A5 ALA 114 HB3 -0.85 -0.00 -0.01 -0.04 1.41 0.51 2k21A5 ILE 115 H -0.16 -0.06 -0.38 -0.55 8.25 7.10 2k21A5 ILE 115 HA -0.08 0.09 0.32 -0.75 4.18 3.75 2k21A5 ILE 115 HB -0.09 -0.02 0.03 -0.04 1.89 1.77 2k21A5 ILE 115 HG12 -0.09 0.01 -0.06 -0.04 1.49 1.31 2k21A5 ILE 115 HG13 -0.16 -0.11 -0.05 -0.04 1.21 0.85 2k21A5 ILE 115 HG23 -0.06 0.03 0.05 -0.04 0.93 0.91 2k21A5 ILE 115 HD13 -0.08 0.02 -0.02 -0.04 0.88 0.76 2k21A5 GLU 116 H -0.08 0.16 -0.07 -0.55 8.60 8.06 2k21A5 GLU 116 HA -0.08 0.11 0.65 -0.75 4.29 4.20 2k21A5 GLU 116 HB2 -0.04 -0.09 -0.03 -0.04 2.09 1.89 2k21A5 GLU 116 HB3 -0.04 0.11 -0.04 -0.04 1.99 1.98 2k21A5 GLU 116 HG2 -0.03 0.08 -0.08 -0.04 2.34 2.27 2k21A5 GLU 116 HG3 -0.03 -0.03 -0.33 -0.04 2.34 1.91 2k21A5 GLN 117 H -0.09 0.10 0.10 -0.55 8.47 8.03 2k21A5 GLN 117 HA -0.07 0.07 0.56 -0.75 4.36 4.17 2k21A5 GLN 117 HB2 -0.04 0.18 0.07 -0.04 2.15 2.32 2k21A5 GLN 117 HB3 -0.09 -0.08 0.11 -0.04 2.02 1.93 2k21A5 GLN 117 HG2 -0.04 -0.05 0.01 -0.04 2.40 2.27 2k21A5 GLN 117 HG3 -0.03 0.06 -0.01 -0.04 2.39 2.36 2k21A5 GLN 117 HE21 -0.01 0.02 0.00 -0.04 6.97 6.95 2k21A5 GLN 117 HE22 0.02 -0.01 0.02 -0.04 7.69 7.68 2k21A5 PRO 118 HA -0.01 0.01 0.52 -0.51 4.44 4.44 2k21A5 PRO 118 HB2 0.01 0.13 -0.02 -0.04 2.28 2.36 2k21A5 PRO 118 HB3 -0.05 -0.05 0.09 -0.04 2.02 1.97 2k21A5 PRO 118 HG2 -0.07 0.22 0.08 -0.04 2.03 2.21 2k21A5 PRO 118 HG3 -0.17 0.01 0.08 -0.04 2.03 1.90 2k21A5 PRO 118 HD2 -0.06 0.10 0.19 -0.04 3.68 3.87 2k21A5 PRO 118 HD3 -0.07 0.07 0.14 -0.04 3.65 3.74 2k21A5 ASN 119 H 0.02 0.03 0.06 -0.55 8.53 8.10 2k21A5 ASN 119 HA 0.02 0.05 0.49 -0.75 4.76 4.57 2k21A5 ASN 119 HB2 0.03 0.02 0.10 -0.04 2.88 2.98 2k21A5 ASN 119 HB3 0.02 -0.02 0.13 -0.04 2.79 2.88 2k21A5 ASN 119 HD21 0.05 -0.07 0.15 -0.04 7.03 7.12 2k21A5 ASN 119 HD22 0.08 0.01 0.06 -0.04 7.74 7.85 2k21A5 THR 120 H 0.03 0.24 0.21 -0.55 8.28 8.22 2k21A5 THR 120 HA 0.06 0.02 0.02 -0.75 4.39 3.74 2k21A5 THR 120 HB 0.13 0.14 -0.04 -0.04 4.32 4.51 2k21A5 THR 120 HG23 0.01 0.01 -0.04 -0.04 1.22 1.16 2k21A5 HIS 121 H 0.07 0.17 -0.01 -0.55 8.41 8.10 2k21A5 HIS 121 HA -0.00 0.11 0.75 -0.75 4.63 4.74 2k21A5 HIS 121 HB2 -0.01 -0.02 0.04 -0.04 3.26 3.22 2k21A5 HIS 121 HB3 -0.02 -0.00 0.14 -0.04 3.20 3.27 2k21A5 HIS 121 HD2 -0.00 -0.01 0.03 -0.04 6.97 6.95 2k21A5 HIS 121 HE1 -0.00 -0.05 -0.11 -0.04 7.75 7.55 2k21A5 LEU 122 H -0.32 0.18 0.05 -0.55 8.37 7.74 2k21A5 LEU 122 HA -0.09 0.16 0.67 -0.75 4.35 4.34 2k21A5 LEU 122 HB2 -0.06 0.14 -0.04 -0.04 1.64 1.63 2k21A5 LEU 122 HB3 -0.05 -0.01 0.03 -0.04 1.64 1.57 2k21A5 LEU 122 HG -0.12 -0.06 0.00 -0.04 1.64 1.43 2k21A5 LEU 122 HD13 -0.03 0.01 -0.03 -0.04 0.93 0.84 2k21A5 LEU 122 HD23 -0.05 -0.02 -0.13 -0.04 0.89 0.65 2k21A5 PRO 123 HA -0.03 0.00 0.44 -0.51 4.44 4.34 2k21A5 PRO 123 HB2 -0.00 0.14 -0.01 -0.04 2.28 2.37 2k21A5 PRO 123 HB3 0.01 -0.02 0.08 -0.04 2.02 2.05 2k21A5 PRO 123 HG2 -0.01 0.04 0.01 -0.04 2.03 2.03 2k21A5 PRO 123 HG3 0.00 0.02 0.04 -0.04 2.03 2.05 2k21A5 PRO 123 HD2 -0.03 0.08 0.14 -0.04 3.68 3.83 2k21A5 PRO 123 HD3 -0.01 0.12 0.11 -0.04 3.65 3.82 2k21A5 GLU 124 H -0.01 0.04 0.12 -0.55 8.60 8.20 2k21A5 GLU 124 HA -0.02 0.07 0.52 -0.75 4.29 4.11 2k21A5 GLU 124 HB2 0.00 -0.02 0.16 -0.04 2.09 2.18 2k21A5 GLU 124 HB3 0.00 -0.02 0.09 -0.04 1.99 2.02 2k21A5 GLU 124 HG2 0.00 -0.03 0.01 -0.04 2.34 2.28 2k21A5 GLU 124 HG3 -0.00 0.09 0.03 -0.04 2.34 2.42 2k21A5 THR 125 H -0.01 0.21 0.19 -0.55 8.28 8.12 2k21A5 THR 125 HA -0.00 0.10 0.53 -0.75 4.39 4.27 2k21A5 THR 125 HB -0.00 -0.01 -0.00 -0.04 4.32 4.27 2k21A5 THR 125 HG23 0.00 0.03 -0.00 -0.04 1.22 1.20 2k21A5 LYS 126 H -0.00 0.09 0.06 -0.55 8.42 8.02 2k21A5 LYS 126 HA 0.00 0.07 0.30 -0.75 4.32 3.93 2k21A5 LYS 126 HB2 -0.00 -0.05 0.09 -0.04 1.87 1.87 2k21A5 LYS 126 HB3 -0.00 0.14 -0.03 -0.04 1.79 1.85 2k21A5 LYS 126 HG2 0.00 -0.01 0.00 -0.04 1.46 1.41 2k21A5 LYS 126 HG3 0.00 0.02 0.02 -0.04 1.46 1.46 2k21A5 LYS 126 HD2 0.00 -0.04 -0.17 -0.04 1.69 1.44 2k21A5 LYS 126 HD3 0.00 0.00 -0.03 -0.04 1.68 1.61 2k21A5 LYS 126 HE2 0.00 0.00 -0.05 -0.04 2.99 2.91 2k21A5 LYS 126 HE3 0.00 -0.00 -0.05 -0.04 2.99 2.90 2k21A5 PRO 127 HA 0.00 0.04 0.43 -0.51 4.44 4.40 2k21A5 PRO 127 HB2 -0.00 0.07 -0.00 -0.04 2.28 2.31 2k21A5 PRO 127 HB3 0.00 0.01 0.12 -0.04 2.02 2.11 2k21A5 PRO 127 HG2 -0.00 0.01 0.04 -0.04 2.03 2.04 2k21A5 PRO 127 HG3 0.00 0.02 0.07 -0.04 2.03 2.08 2k21A5 PRO 127 HD2 0.00 0.04 0.17 -0.04 3.68 3.85 2k21A5 PRO 127 HD3 0.00 0.12 0.19 -0.04 3.65 3.91 2k21A5 SER 128 H -0.00 0.09 0.17 -0.55 8.46 8.18 2k21A5 SER 128 HA -0.01 0.18 0.67 -0.75 4.49 4.57 2k21A5 SER 128 HB2 -0.00 0.05 0.07 -0.04 3.95 4.02 2k21A5 SER 128 HB3 -0.01 -0.02 0.14 -0.04 3.93 4.00 2k21A5 PRO 129 HA -0.02 0.13 0.25 -0.51 4.44 4.29 2k21A5 PRO 129 HB2 -0.02 0.01 0.06 -0.04 2.28 2.29 2k21A5 PRO 129 HB3 -0.01 0.04 0.02 -0.04 2.02 2.03 2k21A5 PRO 129 HG2 -0.02 0.01 0.07 -0.04 2.03 2.05 2k21A5 PRO 129 HG3 -0.01 0.04 0.05 -0.04 2.03 2.07 2k21A5 PRO 129 HD2 -0.01 0.06 0.15 -0.04 3.68 3.84 2k21A5 PRO 129 HD3 -0.01 0.18 0.13 -0.04 3.65 3.91