============================================================================= 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 -9.416 -29.883 -5.820 -99.200 -91.000 TRP 17 1.040 -3.794 -17.175 -7.352 -99.200 -91.000 TRP6 17 1.020 -1.909 -17.542 -5.870 -99.200 -91.000 TYR 46 0.840 3.289 -12.406 -6.218 -99.200 -91.000 PHE 53 1.000 -8.633 -6.581 -5.644 -99.200 -91.000 PHE 54 1.000 -10.954 -10.402 2.451 -99.200 -91.000 PHE 56 1.000 -10.472 0.769 -1.417 -99.200 -91.000 PHE 57 1.000 -13.468 -9.208 -5.417 -99.200 -91.000 TYR 65 0.840 -27.130 -8.698 -5.038 -99.200 -91.000 HIS 73 0.900 -36.518 -3.320 -9.274 -99.200 -91.000 PHE 78 1.000 -38.577 -10.700 -24.208 -99.200 -91.000 TYR 81 0.840 -43.837 -16.401 -16.721 -99.200 -91.000 TRP 87 1.040 -26.949 -20.501 -25.372 -99.200 -91.000 TRP6 87 1.020 -25.188 -19.343 -24.192 -99.200 -91.000 TYR 94 0.840 -34.000 -3.463 -25.198 -99.200 -91.000 TYR 103 0.840 -16.349 1.670 -27.399 -99.200 -91.000 TYR 107 0.840 -13.262 6.040 -22.823 -99.200 -91.000 HIS 112 0.900 -15.760 5.392 -7.132 -99.200 -91.000 HIS 121 0.900 -18.983 8.586 -20.325 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2k21A4 MET 1 H -0.08 0.00 0.11 -0.55 8.47 7.95 2k21A4 MET 1 HA -0.45 0.04 0.19 -0.75 4.52 3.55 2k21A4 MET 1 HB2 -0.07 0.04 -0.07 -0.04 2.15 2.01 2k21A4 MET 1 HB3 -0.16 -0.17 -0.20 -0.04 2.03 1.46 2k21A4 MET 1 HG2 -0.24 0.00 0.01 -0.04 2.63 2.36 2k21A4 MET 1 HG3 -0.01 0.06 0.01 -0.04 2.56 2.58 2k21A4 MET 1 HE3 0.08 0.02 -0.00 -0.04 2.10 2.15 2k21A4 ILE 2 H -0.42 0.24 0.08 -0.55 8.25 7.61 2k21A4 ILE 2 HA -0.14 0.09 -0.02 -0.75 4.18 3.36 2k21A4 ILE 2 HB -0.16 0.03 0.13 -0.04 1.89 1.85 2k21A4 ILE 2 HG12 -0.14 0.04 0.02 -0.04 1.49 1.36 2k21A4 ILE 2 HG13 -0.43 -0.06 0.07 -0.04 1.21 0.74 2k21A4 ILE 2 HG23 -0.07 0.02 0.08 -0.04 0.93 0.92 2k21A4 ILE 2 HD13 -0.08 0.03 0.03 -0.04 0.88 0.81 2k21A4 LEU 3 H -0.11 0.12 -0.73 -0.55 8.37 7.10 2k21A4 LEU 3 HA -0.03 0.09 0.43 -0.75 4.35 4.09 2k21A4 LEU 3 HB2 -0.06 -0.03 -0.01 -0.04 1.64 1.50 2k21A4 LEU 3 HB3 -0.02 0.06 0.04 -0.04 1.64 1.67 2k21A4 LEU 3 HG -0.02 0.02 -0.04 -0.04 1.64 1.55 2k21A4 LEU 3 HD13 -0.01 0.02 -0.01 -0.04 0.93 0.88 2k21A4 LEU 3 HD23 -0.00 -0.01 0.02 -0.04 0.89 0.85 2k21A4 SER 4 H -0.03 0.35 -0.06 -0.55 8.46 8.17 2k21A4 SER 4 HA 0.05 0.12 0.66 -0.75 4.49 4.57 2k21A4 SER 4 HB2 0.00 0.12 0.10 -0.04 3.95 4.13 2k21A4 SER 4 HB3 0.16 0.02 0.01 -0.04 3.93 4.08 2k21A4 ASN 5 H 0.01 0.16 -0.03 -0.55 8.53 8.12 2k21A4 ASN 5 HA 0.11 0.12 0.42 -0.75 4.76 4.66 2k21A4 ASN 5 HB2 0.01 0.03 0.09 -0.04 2.88 2.97 2k21A4 ASN 5 HB3 0.02 0.05 0.09 -0.04 2.79 2.91 2k21A4 ASN 5 HD21 0.03 0.02 -0.01 -0.04 7.03 7.03 2k21A4 ASN 5 HD22 0.10 0.02 -0.01 -0.04 7.74 7.80 2k21A4 THR 6 H 0.02 0.10 -0.12 -0.55 8.28 7.74 2k21A4 THR 6 HA 0.03 0.12 0.38 -0.75 4.39 4.17 2k21A4 THR 6 HB 0.01 0.02 -0.02 -0.04 4.32 4.29 2k21A4 THR 6 HG23 0.01 0.01 -0.05 -0.04 1.22 1.15 2k21A4 THR 7 H 0.04 0.16 -0.33 -0.55 8.28 7.60 2k21A4 THR 7 HA 0.04 0.06 0.63 -0.75 4.39 4.36 2k21A4 THR 7 HB 0.05 0.06 0.15 -0.04 4.32 4.55 2k21A4 THR 7 HG23 0.05 -0.01 0.03 -0.04 1.22 1.24 2k21A4 ALA 8 H 0.07 0.37 -0.25 -0.55 8.40 8.04 2k21A4 ALA 8 HA 0.04 0.02 0.20 -0.75 4.34 3.85 2k21A4 ALA 8 HB3 0.10 0.02 0.11 -0.04 1.41 1.60 2k21A4 VAL 9 H 0.04 0.10 -0.70 -0.55 8.24 7.13 2k21A4 VAL 9 HA -0.00 0.07 0.40 -0.75 4.13 3.84 2k21A4 VAL 9 HB 0.02 0.11 -0.01 -0.04 2.12 2.20 2k21A4 VAL 9 HG13 0.00 -0.02 -0.02 -0.04 0.97 0.89 2k21A4 VAL 9 HG23 0.03 -0.00 0.02 -0.04 0.95 0.96 2k21A4 THR 10 H 0.04 0.27 -0.31 -0.55 8.28 7.74 2k21A4 THR 10 HA 0.06 0.04 0.31 -0.75 4.39 4.05 2k21A4 THR 10 HB 0.10 -0.27 0.17 -0.04 4.32 4.28 2k21A4 THR 10 HG23 0.05 0.00 0.14 -0.04 1.22 1.38 2k21A4 PRO 11 HA 0.02 0.16 0.57 -0.51 4.44 4.67 2k21A4 PRO 11 HB2 -0.01 -0.02 -0.00 -0.04 2.28 2.21 2k21A4 PRO 11 HB3 -0.01 0.04 0.15 -0.04 2.02 2.16 2k21A4 PRO 11 HG2 0.02 0.00 0.08 -0.04 2.03 2.09 2k21A4 PRO 11 HG3 0.01 0.10 0.10 -0.04 2.03 2.20 2k21A4 PRO 11 HD2 0.07 0.01 0.20 -0.04 3.68 3.91 2k21A4 PRO 11 HD3 0.04 0.16 0.05 -0.04 3.65 3.86 2k21A4 PHE 12 H 0.16 0.09 -0.33 -0.55 8.34 7.71 2k21A4 PHE 12 HA 0.03 0.13 0.57 -0.75 4.62 4.59 2k21A4 PHE 12 HB2 0.02 0.01 0.08 -0.04 3.15 3.23 2k21A4 PHE 12 HB3 0.03 0.03 0.00 -0.04 3.06 3.07 2k21A4 PHE 12 HD2 0.02 -0.01 -0.02 -0.04 7.28 7.22 2k21A4 PHE 12 HE2 0.01 0.01 0.00 -0.04 7.38 7.36 2k21A4 PHE 12 HZ 0.01 0.02 0.00 -0.04 7.32 7.31 2k21A4 LEU 13 H 0.17 0.22 -0.12 -0.55 8.37 8.10 2k21A4 LEU 13 HA 0.17 -0.01 0.30 -0.75 4.35 4.05 2k21A4 LEU 13 HB2 0.11 -0.02 0.09 -0.04 1.64 1.78 2k21A4 LEU 13 HB3 0.10 0.28 0.07 -0.04 1.64 2.05 2k21A4 LEU 13 HG 0.16 -0.13 0.01 -0.04 1.64 1.64 2k21A4 LEU 13 HD13 0.09 0.01 -0.04 -0.04 0.93 0.95 2k21A4 LEU 13 HD23 0.08 0.03 -0.17 -0.04 0.89 0.79 2k21A4 THR 14 H 0.10 0.27 -0.46 -0.55 8.28 7.64 2k21A4 THR 14 HA 0.28 0.03 0.29 -0.75 4.39 4.24 2k21A4 THR 14 HB 0.13 -0.03 0.07 -0.04 4.32 4.46 2k21A4 THR 14 HG23 0.02 0.02 0.04 -0.04 1.22 1.26 2k21A4 LYS 15 H 0.07 0.33 -0.34 -0.55 8.42 7.93 2k21A4 LYS 15 HA 0.03 0.04 0.28 -0.75 4.32 3.92 2k21A4 LYS 15 HB2 0.02 0.09 0.11 -0.04 1.87 2.05 2k21A4 LYS 15 HB3 -0.01 -0.03 0.06 -0.04 1.79 1.76 2k21A4 LYS 15 HG2 -0.09 -0.02 0.03 -0.04 1.46 1.34 2k21A4 LYS 15 HG3 -0.16 0.10 0.14 -0.04 1.46 1.49 2k21A4 LYS 15 HD2 -0.36 0.01 0.03 -0.04 1.69 1.33 2k21A4 LYS 15 HD3 -0.77 -0.02 0.06 -0.04 1.68 0.90 2k21A4 LYS 15 HE2 -0.09 -0.01 0.01 -0.04 2.99 2.86 2k21A4 LYS 15 HE3 -0.16 -0.00 0.01 -0.04 2.99 2.79 2k21A4 LEU 16 H 0.14 0.31 -0.09 -0.55 8.37 8.19 2k21A4 LEU 16 HA 0.05 0.03 0.50 -0.75 4.35 4.18 2k21A4 LEU 16 HB2 0.14 0.01 0.08 -0.04 1.64 1.83 2k21A4 LEU 16 HB3 0.13 0.09 0.17 -0.04 1.64 1.98 2k21A4 LEU 16 HG 0.04 -0.05 0.02 -0.04 1.64 1.61 2k21A4 LEU 16 HD13 0.04 -0.00 0.01 -0.04 0.93 0.94 2k21A4 LEU 16 HD23 0.06 0.01 -0.02 -0.04 0.89 0.89 2k21A4 TRP 17 H 0.23 0.86 0.03 -0.55 7.97 8.54 2k21A4 TRP 17 HA 0.00 -0.00 0.22 -0.75 4.62 4.09 2k21A4 TRP 17 HB2 0.01 -0.02 0.01 -0.04 3.23 3.19 2k21A4 TRP 17 HB3 0.01 0.09 0.05 -0.04 3.23 3.33 2k21A4 TRP 17 HD1 -0.01 -0.00 -0.01 -0.04 7.22 7.16 2k21A4 TRP 17 HE1 -0.04 -0.01 -0.02 -0.04 10.20 10.09 2k21A4 TRP 17 HE3 -0.00 0.14 -0.05 -0.04 7.59 7.64 2k21A4 TRP 17 HZ2 -0.03 -0.05 -0.02 -0.04 7.44 7.30 2k21A4 TRP 17 HZ3 0.01 0.00 -0.02 -0.04 7.13 7.08 2k21A4 TRP 17 HH2 0.06 -0.04 -0.02 -0.04 7.19 7.16 2k21A4 GLN 18 H -0.01 0.46 -0.24 -0.55 8.47 8.13 2k21A4 GLN 18 HA -0.89 0.03 0.62 -0.75 4.36 3.36 2k21A4 GLN 18 HB2 0.03 0.05 0.12 -0.04 2.15 2.31 2k21A4 GLN 18 HB3 -0.05 0.07 0.14 -0.04 2.02 2.14 2k21A4 GLN 18 HG2 -0.09 -0.00 -0.04 -0.04 2.40 2.23 2k21A4 GLN 18 HG3 -0.21 -0.05 0.07 -0.04 2.39 2.17 2k21A4 GLN 18 HE21 -0.00 0.00 -0.01 -0.04 6.97 6.92 2k21A4 GLN 18 HE22 0.04 -0.01 -0.01 -0.04 7.69 7.67 2k21A4 GLU 19 H -0.12 0.40 -0.22 -0.55 8.60 8.12 2k21A4 GLU 19 HA -0.11 -0.00 0.32 -0.75 4.29 3.75 2k21A4 GLU 19 HB2 -0.03 0.17 0.19 -0.04 2.09 2.38 2k21A4 GLU 19 HB3 -0.03 0.04 0.27 -0.04 1.99 2.23 2k21A4 GLU 19 HG2 -0.04 -0.11 0.06 -0.04 2.34 2.21 2k21A4 GLU 19 HG3 -0.03 0.01 0.08 -0.04 2.34 2.35 2k21A4 THR 20 H -0.20 0.51 -0.19 -0.55 8.28 7.86 2k21A4 THR 20 HA -0.10 -0.17 -0.02 -0.75 4.39 3.35 2k21A4 THR 20 HB -0.09 0.05 -0.16 -0.04 4.32 4.08 2k21A4 THR 20 HG23 -0.02 0.01 -0.03 -0.04 1.22 1.14 2k21A4 VAL 21 H -0.42 0.30 -0.15 -0.55 8.24 7.42 2k21A4 VAL 21 HA -0.20 0.14 0.72 -0.75 4.13 4.03 2k21A4 VAL 21 HB -0.37 -0.02 0.12 -0.04 2.12 1.81 2k21A4 VAL 21 HG13 -0.77 0.09 0.16 -0.04 0.97 0.42 2k21A4 VAL 21 HG23 -0.27 -0.01 -0.01 -0.04 0.95 0.62 2k21A4 GLN 22 H -0.23 0.41 -0.03 -0.55 8.47 8.07 2k21A4 GLN 22 HA -0.12 0.04 0.16 -0.75 4.36 3.69 2k21A4 GLN 22 HB2 -0.13 0.05 0.09 -0.04 2.15 2.12 2k21A4 GLN 22 HB3 -0.08 -0.04 -0.04 -0.04 2.02 1.82 2k21A4 GLN 22 HG2 -0.11 -0.03 0.01 -0.04 2.40 2.23 2k21A4 GLN 22 HG3 -0.19 0.05 0.07 -0.04 2.39 2.28 2k21A4 GLN 22 HE21 -0.07 0.01 -0.04 -0.04 6.97 6.83 2k21A4 GLN 22 HE22 -0.05 -0.03 -0.03 -0.04 7.69 7.53 2k21A4 GLN 23 H -0.10 0.58 0.15 -0.55 8.47 8.55 2k21A4 GLN 23 HA -0.05 0.13 0.73 -0.75 4.36 4.41 2k21A4 GLN 23 HB2 -0.05 0.03 0.14 -0.04 2.15 2.22 2k21A4 GLN 23 HB3 -0.06 -0.16 0.02 -0.04 2.02 1.79 2k21A4 GLN 23 HG2 -0.03 -0.04 0.00 -0.04 2.40 2.29 2k21A4 GLN 23 HG3 -0.03 0.06 0.06 -0.04 2.39 2.44 2k21A4 GLN 23 HE21 -0.02 0.03 -0.00 -0.04 6.97 6.94 2k21A4 GLN 23 HE22 -0.02 -0.05 -0.01 -0.04 7.69 7.58 2k21A4 GLY 24 H -0.09 0.15 -0.23 -0.55 8.43 7.72 2k21A4 GLY 24 HA2 -0.07 0.19 0.14 -0.51 4.01 3.77 2k21A4 GLY 24 HA3 -0.05 0.11 0.51 -0.51 4.01 4.08 2k21A4 GLY 25 H -0.06 0.04 -0.12 -0.55 8.43 7.75 2k21A4 GLY 25 HA2 -0.03 -0.01 0.29 -0.51 4.01 3.74 2k21A4 GLY 25 HA3 -0.03 0.14 0.55 -0.51 4.01 4.16 2k21A4 ASN 26 H -0.03 0.21 -0.14 -0.55 8.53 8.03 2k21A4 ASN 26 HA -0.02 -0.05 0.44 -0.75 4.76 4.38 2k21A4 ASN 26 HB2 -0.01 0.04 0.05 -0.04 2.88 2.92 2k21A4 ASN 26 HB3 -0.02 0.14 0.07 -0.04 2.79 2.94 2k21A4 ASN 26 HD21 -0.02 0.00 -0.01 -0.04 7.03 6.97 2k21A4 ASN 26 HD22 -0.02 0.06 0.00 -0.04 7.74 7.74 2k21A4 MET 27 H -0.01 0.02 -0.39 -0.55 8.47 7.54 2k21A4 MET 27 HA -0.01 0.12 0.23 -0.75 4.52 4.12 2k21A4 MET 27 HB2 -0.01 -0.06 0.04 -0.04 2.15 2.07 2k21A4 MET 27 HB3 -0.01 0.03 -0.02 -0.04 2.03 2.00 2k21A4 MET 27 HG2 -0.01 0.05 -0.01 -0.04 2.63 2.63 2k21A4 MET 27 HG3 -0.01 0.01 -0.00 -0.04 2.56 2.52 2k21A4 MET 27 HE3 -0.01 0.01 -0.01 -0.04 2.10 2.04 2k21A4 SER 28 H -0.01 0.10 -0.25 -0.55 8.46 7.76 2k21A4 SER 28 HA 0.00 0.07 0.38 -0.75 4.49 4.19 2k21A4 SER 28 HB2 0.00 -0.07 0.07 -0.04 3.95 3.91 2k21A4 SER 28 HB3 0.00 0.08 0.01 -0.04 3.93 3.98 2k21A4 GLY 29 H -0.00 -0.02 -0.31 -0.55 8.43 7.55 2k21A4 GLY 29 HA2 -0.00 0.06 0.32 -0.51 4.01 3.88 2k21A4 GLY 29 HA3 0.00 0.18 0.69 -0.51 4.01 4.36 2k21A4 LEU 30 H -0.01 0.11 0.14 -0.55 8.37 8.06 2k21A4 LEU 30 HA -0.00 0.17 0.62 -0.75 4.35 4.38 2k21A4 LEU 30 HB2 -0.02 0.17 0.05 -0.04 1.64 1.80 2k21A4 LEU 30 HB3 -0.01 0.08 0.09 -0.04 1.64 1.76 2k21A4 LEU 30 HG 0.00 -0.09 -0.18 -0.04 1.64 1.34 2k21A4 LEU 30 HD13 -0.00 -0.01 0.01 -0.04 0.93 0.88 2k21A4 LEU 30 HD23 0.00 0.01 -0.02 -0.04 0.89 0.84 2k21A4 ALA 31 H -0.01 0.01 0.05 -0.55 8.40 7.90 2k21A4 ALA 31 HA -0.02 0.17 0.40 -0.75 4.34 4.14 2k21A4 ALA 31 HB3 -0.01 0.01 0.10 -0.04 1.41 1.46 2k21A4 ARG 32 H -0.01 0.01 -0.31 -0.55 8.46 7.60 2k21A4 ARG 32 HA -0.01 0.06 0.22 -0.75 4.34 3.87 2k21A4 ARG 32 HB2 -0.00 0.03 -0.04 -0.04 1.90 1.85 2k21A4 ARG 32 HB3 -0.00 -0.02 0.03 -0.04 1.80 1.76 2k21A4 ARG 32 HG2 -0.00 -0.13 -0.03 -0.04 1.67 1.47 2k21A4 ARG 32 HG3 -0.00 0.10 -0.17 -0.04 1.67 1.56 2k21A4 ARG 32 HD2 -0.00 -0.04 -0.00 -0.04 3.22 3.14 2k21A4 ARG 32 HD3 0.00 0.03 0.04 -0.04 3.22 3.25 2k21A4 ARG 33 H -0.01 0.06 -0.62 -0.55 8.46 7.34 2k21A4 ARG 33 HA -0.00 0.04 0.66 -0.75 4.34 4.29 2k21A4 ARG 33 HB2 -0.00 0.01 -0.00 -0.04 1.90 1.86 2k21A4 ARG 33 HB3 -0.00 0.08 -0.14 -0.04 1.80 1.70 2k21A4 ARG 33 HG2 -0.00 -0.06 -0.17 -0.04 1.67 1.39 2k21A4 ARG 33 HG3 0.00 0.03 -0.02 -0.04 1.67 1.64 2k21A4 ARG 33 HD2 0.00 0.01 -0.02 -0.04 3.22 3.18 2k21A4 ARG 33 HD3 0.00 0.01 0.00 -0.04 3.22 3.19 2k21A4 SER 34 H -0.00 0.08 0.13 -0.55 8.46 8.12 2k21A4 SER 34 HA -0.01 0.15 0.30 -0.75 4.49 4.17 2k21A4 SER 34 HB2 -0.00 0.02 0.13 -0.04 3.95 4.06 2k21A4 SER 34 HB3 -0.01 -0.08 0.07 -0.04 3.93 3.87 2k21A4 PRO 35 HA -0.01 0.10 0.35 -0.51 4.44 4.37 2k21A4 PRO 35 HB2 -0.02 -0.06 0.00 -0.04 2.28 2.16 2k21A4 PRO 35 HB3 -0.03 0.07 0.10 -0.04 2.02 2.12 2k21A4 PRO 35 HG2 -0.02 -0.04 0.03 -0.04 2.03 1.97 2k21A4 PRO 35 HG3 -0.03 0.07 0.07 -0.04 2.03 2.09 2k21A4 PRO 35 HD2 -0.01 0.02 0.20 -0.04 3.68 3.84 2k21A4 PRO 35 HD3 -0.02 0.22 0.21 -0.04 3.65 4.02 2k21A4 ARG 36 H -0.01 0.03 -0.31 -0.55 8.46 7.62 2k21A4 ARG 36 HA -0.00 -0.06 0.45 -0.75 4.34 3.98 2k21A4 ARG 36 HB2 0.00 0.03 0.06 -0.04 1.90 1.95 2k21A4 ARG 36 HB3 -0.00 -0.02 0.06 -0.04 1.80 1.80 2k21A4 ARG 36 HG2 -0.00 0.01 -0.04 -0.04 1.67 1.59 2k21A4 ARG 36 HG3 0.00 0.04 -0.18 -0.04 1.67 1.49 2k21A4 ARG 36 HD2 -0.00 -0.01 -0.00 -0.04 3.22 3.16 2k21A4 ARG 36 HD3 -0.00 0.01 -0.03 -0.04 3.22 3.16 2k21A4 SER 37 H 0.00 -0.12 0.16 -0.55 8.46 7.96 2k21A4 SER 37 HA 0.00 0.18 0.39 -0.75 4.49 4.31 2k21A4 SER 37 HB2 0.00 -0.10 0.03 -0.04 3.95 3.84 2k21A4 SER 37 HB3 0.00 0.06 0.12 -0.04 3.93 4.07 2k21A4 GLY 38 H 0.01 -0.09 0.03 -0.55 8.43 7.83 2k21A4 GLY 38 HA2 0.01 0.21 0.60 -0.51 4.01 4.32 2k21A4 GLY 38 HA3 0.01 -0.01 0.33 -0.51 4.01 3.83 2k21A4 ASP 39 H 0.01 0.14 0.16 -0.55 8.40 8.16 2k21A4 ASP 39 HA 0.01 0.14 0.23 -0.75 4.63 4.26 2k21A4 ASP 39 HB2 0.01 0.00 -0.03 -0.04 2.71 2.65 2k21A4 ASP 39 HB3 0.01 0.05 0.08 -0.04 2.70 2.80 2k21A4 GLY 40 H 0.01 -0.11 -0.32 -0.55 8.43 7.46 2k21A4 GLY 40 HA2 0.01 -0.02 0.34 -0.51 4.01 3.84 2k21A4 GLY 40 HA3 0.02 0.16 0.47 -0.51 4.01 4.15 2k21A4 LYS 41 H 0.01 0.17 0.09 -0.55 8.42 8.15 2k21A4 LYS 41 HA 0.02 0.16 0.34 -0.75 4.32 4.09 2k21A4 LYS 41 HB2 0.01 -0.01 0.10 -0.04 1.87 1.93 2k21A4 LYS 41 HB3 0.01 0.05 0.10 -0.04 1.79 1.90 2k21A4 LYS 41 HG2 0.01 0.00 -0.03 -0.04 1.46 1.40 2k21A4 LYS 41 HG3 0.00 0.09 0.02 -0.04 1.46 1.54 2k21A4 LYS 41 HD2 0.01 0.03 0.05 -0.04 1.69 1.74 2k21A4 LYS 41 HD3 0.01 -0.12 0.08 -0.04 1.68 1.62 2k21A4 LYS 41 HE2 0.01 0.01 0.00 -0.04 2.99 2.97 2k21A4 LYS 41 HE3 0.01 0.00 -0.01 -0.04 2.99 2.95 2k21A4 LEU 42 H 0.05 0.08 -0.36 -0.55 8.37 7.59 2k21A4 LEU 42 HA 0.12 0.07 0.22 -0.75 4.35 4.01 2k21A4 LEU 42 HB2 0.29 -0.02 0.05 -0.04 1.64 1.92 2k21A4 LEU 42 HB3 0.10 0.00 0.01 -0.04 1.64 1.71 2k21A4 LEU 42 HG 0.14 0.02 -0.25 -0.04 1.64 1.50 2k21A4 LEU 42 HD13 0.05 0.02 -0.03 -0.04 0.93 0.92 2k21A4 LEU 42 HD23 0.05 -0.01 -0.09 -0.04 0.89 0.79 2k21A4 GLU 43 H 0.04 0.23 -0.39 -0.55 8.60 7.93 2k21A4 GLU 43 HA 0.03 0.07 0.49 -0.75 4.29 4.13 2k21A4 GLU 43 HB2 0.02 0.01 0.02 -0.04 2.09 2.10 2k21A4 GLU 43 HB3 0.01 0.01 0.04 -0.04 1.99 2.01 2k21A4 GLU 43 HG2 0.03 -0.05 0.05 -0.04 2.34 2.33 2k21A4 GLU 43 HG3 0.03 0.25 0.11 -0.04 2.34 2.68 2k21A4 ALA 44 H 0.01 0.31 -0.23 -0.55 8.40 7.94 2k21A4 ALA 44 HA -0.01 0.09 0.45 -0.75 4.34 4.11 2k21A4 ALA 44 HB3 0.01 0.02 0.10 -0.04 1.41 1.50 2k21A4 LEU 45 H -0.05 0.23 -0.89 -0.55 8.37 7.11 2k21A4 LEU 45 HA -0.36 0.10 0.36 -0.75 4.35 3.71 2k21A4 LEU 45 HB2 -0.11 0.15 -0.09 -0.04 1.64 1.55 2k21A4 LEU 45 HB3 -0.16 -0.34 0.10 -0.04 1.64 1.20 2k21A4 LEU 45 HG -0.40 -0.12 0.09 -0.04 1.64 1.17 2k21A4 LEU 45 HD13 -0.16 0.05 0.04 -0.04 0.93 0.82 2k21A4 LEU 45 HD23 -0.10 0.02 0.03 -0.04 0.89 0.79 2k21A4 TYR 46 H -1.18 0.18 0.14 -0.55 8.29 6.88 2k21A4 TYR 46 HA 0.02 0.12 0.26 -0.75 4.56 4.20 2k21A4 TYR 46 HB2 0.13 0.05 0.11 -0.04 3.06 3.31 2k21A4 TYR 46 HB3 0.08 0.04 0.09 -0.04 2.98 3.15 2k21A4 TYR 46 HD2 0.13 0.01 0.07 -0.04 7.15 7.32 2k21A4 TYR 46 HE2 0.09 0.05 0.05 -0.04 6.85 7.00 2k21A4 VAL 47 H -0.26 0.02 -0.12 -0.55 8.24 7.33 2k21A4 VAL 47 HA -0.02 0.11 0.13 -0.75 4.13 3.59 2k21A4 VAL 47 HB -0.09 -0.02 0.05 -0.04 2.12 2.02 2k21A4 VAL 47 HG13 -0.04 0.02 -0.07 -0.04 0.97 0.84 2k21A4 VAL 47 HG23 -0.01 0.01 0.03 -0.04 0.95 0.95 2k21A4 LEU 48 H -0.08 0.09 -0.01 -0.55 8.37 7.83 2k21A4 LEU 48 HA -0.01 0.04 0.42 -0.75 4.35 4.04 2k21A4 LEU 48 HB2 -0.05 -0.06 0.14 -0.04 1.64 1.64 2k21A4 LEU 48 HB3 -0.02 0.22 0.08 -0.04 1.64 1.88 2k21A4 LEU 48 HG -0.01 -0.03 0.06 -0.04 1.64 1.61 2k21A4 LEU 48 HD13 -0.01 0.01 0.02 -0.04 0.93 0.91 2k21A4 LEU 48 HD23 0.01 -0.00 0.04 -0.04 0.89 0.90 2k21A4 MET 49 H -0.00 0.35 -0.27 -0.55 8.47 8.00 2k21A4 MET 49 HA 0.08 0.03 0.51 -0.75 4.52 4.38 2k21A4 MET 49 HB2 0.02 0.17 0.01 -0.04 2.15 2.31 2k21A4 MET 49 HB3 0.03 0.06 0.01 -0.04 2.03 2.09 2k21A4 MET 49 HG2 0.08 -0.12 -0.00 -0.04 2.63 2.55 2k21A4 MET 49 HG3 0.03 0.04 -0.02 -0.04 2.56 2.57 2k21A4 MET 49 HE3 -0.00 0.00 -0.15 -0.04 2.10 1.91 2k21A4 VAL 50 H 0.04 0.31 -0.17 -0.55 8.24 7.87 2k21A4 VAL 50 HA 0.19 -0.04 0.09 -0.75 4.13 3.61 2k21A4 VAL 50 HB -0.02 0.10 0.19 -0.04 2.12 2.35 2k21A4 VAL 50 HG13 -0.08 0.02 0.04 -0.04 0.97 0.91 2k21A4 VAL 50 HG23 -0.05 -0.02 0.03 -0.04 0.95 0.87 2k21A4 LEU 51 H 0.06 0.33 -0.36 -0.55 8.37 7.85 2k21A4 LEU 51 HA 0.08 0.00 0.14 -0.75 4.35 3.82 2k21A4 LEU 51 HB2 0.00 -0.01 0.07 -0.04 1.64 1.66 2k21A4 LEU 51 HB3 0.04 0.17 0.12 -0.04 1.64 1.93 2k21A4 LEU 51 HG 0.06 0.01 -0.21 -0.04 1.64 1.46 2k21A4 LEU 51 HD13 0.04 -0.01 0.01 -0.04 0.93 0.92 2k21A4 LEU 51 HD23 0.02 -0.00 -0.00 -0.04 0.89 0.86 2k21A4 GLY 52 H 0.12 0.33 0.02 -0.55 8.43 8.35 2k21A4 GLY 52 HA2 0.13 0.04 0.54 -0.51 4.01 4.21 2k21A4 GLY 52 HA3 0.16 0.08 0.40 -0.51 4.01 4.14 2k21A4 PHE 53 H 0.29 0.81 -0.06 -0.55 8.34 8.82 2k21A4 PHE 53 HA 0.23 -0.02 0.15 -0.75 4.62 4.23 2k21A4 PHE 53 HB2 0.09 -0.02 -0.05 -0.04 3.15 3.13 2k21A4 PHE 53 HB3 0.08 0.12 -0.11 -0.04 3.06 3.10 2k21A4 PHE 53 HD2 0.03 0.00 -0.06 -0.04 7.28 7.22 2k21A4 PHE 53 HE2 -0.08 -0.01 -0.01 -0.04 7.38 7.24 2k21A4 PHE 53 HZ 0.09 0.03 -0.01 -0.04 7.32 7.38 2k21A4 PHE 54 H 0.27 0.56 -0.07 -0.55 8.34 8.55 2k21A4 PHE 54 HA -0.09 -0.05 0.43 -0.75 4.62 4.16 2k21A4 PHE 54 HB2 -0.01 0.03 0.11 -0.04 3.15 3.24 2k21A4 PHE 54 HB3 0.01 0.10 0.20 -0.04 3.06 3.33 2k21A4 PHE 54 HD2 -0.02 0.03 0.01 -0.04 7.28 7.26 2k21A4 PHE 54 HE2 -0.00 -0.01 -0.02 -0.04 7.38 7.31 2k21A4 PHE 54 HZ -0.01 -0.01 -0.02 -0.04 7.32 7.25 2k21A4 GLY 55 H 0.13 0.40 -0.26 -0.55 8.43 8.15 2k21A4 GLY 55 HA2 -0.16 -0.03 0.08 -0.51 4.01 3.38 2k21A4 GLY 55 HA3 -0.07 0.12 0.32 -0.51 4.01 3.87 2k21A4 PHE 56 H 0.07 0.32 -0.10 -0.55 8.34 8.08 2k21A4 PHE 56 HA -0.05 0.07 0.67 -0.75 4.62 4.55 2k21A4 PHE 56 HB2 0.02 0.04 0.07 -0.04 3.15 3.24 2k21A4 PHE 56 HB3 0.01 -0.01 -0.16 -0.04 3.06 2.86 2k21A4 PHE 56 HD2 0.06 0.05 -0.03 -0.04 7.28 7.32 2k21A4 PHE 56 HE2 0.05 -0.01 -0.02 -0.04 7.38 7.36 2k21A4 PHE 56 HZ 0.04 -0.00 -0.02 -0.04 7.32 7.30 2k21A4 PHE 57 H -0.13 0.83 0.13 -0.55 8.34 8.62 2k21A4 PHE 57 HA -0.23 0.01 0.60 -0.75 4.62 4.24 2k21A4 PHE 57 HB2 -1.28 0.04 0.12 -0.04 3.15 1.98 2k21A4 PHE 57 HB3 -0.48 0.06 0.18 -0.04 3.06 2.78 2k21A4 PHE 57 HD2 -0.14 0.01 -0.06 -0.04 7.28 7.06 2k21A4 PHE 57 HE2 0.05 0.00 -0.05 -0.04 7.38 7.34 2k21A4 PHE 57 HZ 0.03 -0.01 -0.04 -0.04 7.32 7.26 2k21A4 THR 58 H -0.26 0.71 -0.04 -0.55 8.28 8.14 2k21A4 THR 58 HA -0.25 -0.02 0.20 -0.75 4.39 3.57 2k21A4 THR 58 HB -0.31 -0.03 -0.11 -0.04 4.32 3.83 2k21A4 THR 58 HG23 -1.11 -0.02 -0.02 -0.04 1.22 0.03 2k21A4 LEU 59 H -0.19 0.25 -0.26 -0.55 8.37 7.62 2k21A4 LEU 59 HA -0.12 0.02 0.69 -0.75 4.35 4.19 2k21A4 LEU 59 HB2 -0.14 0.17 0.17 -0.04 1.64 1.80 2k21A4 LEU 59 HB3 -0.08 -0.00 0.04 -0.04 1.64 1.55 2k21A4 LEU 59 HG -0.09 -0.05 0.07 -0.04 1.64 1.53 2k21A4 LEU 59 HD13 -0.13 0.02 -0.04 -0.04 0.93 0.74 2k21A4 LEU 59 HD23 -0.11 0.01 0.04 -0.04 0.89 0.79 2k21A4 GLY 60 H -0.14 0.37 -0.32 -0.55 8.43 7.79 2k21A4 GLY 60 HA2 -0.07 -0.00 0.29 -0.51 4.01 3.72 2k21A4 GLY 60 HA3 -0.17 0.09 0.40 -0.51 4.01 3.83 2k21A4 ILE 61 H -0.30 0.41 -0.42 -0.55 8.25 7.39 2k21A4 ILE 61 HA -0.20 0.06 0.25 -0.75 4.18 3.53 2k21A4 ILE 61 HB -0.21 0.16 -0.00 -0.04 1.89 1.80 2k21A4 ILE 61 HG12 -0.44 -0.06 -0.05 -0.04 1.49 0.89 2k21A4 ILE 61 HG13 -0.78 0.23 -0.02 -0.04 1.21 0.60 2k21A4 ILE 61 HG23 -0.14 -0.00 -0.22 -0.04 0.93 0.52 2k21A4 ILE 61 HD13 -0.17 -0.03 -0.12 -0.04 0.88 0.51 2k21A4 MET 62 H -0.12 0.27 -0.12 -0.55 8.47 7.95 2k21A4 MET 62 HA 0.01 -0.00 0.48 -0.75 4.52 4.25 2k21A4 MET 62 HB2 -0.07 0.08 0.24 -0.04 2.15 2.36 2k21A4 MET 62 HB3 -0.03 0.01 0.13 -0.04 2.03 2.10 2k21A4 MET 62 HG2 -0.04 -0.04 0.06 -0.04 2.63 2.57 2k21A4 MET 62 HG3 -0.08 0.02 0.08 -0.04 2.56 2.53 2k21A4 MET 62 HE3 -0.03 -0.00 0.02 -0.04 2.10 2.04 2k21A4 LEU 63 H -0.06 0.80 -0.15 -0.55 8.37 8.41 2k21A4 LEU 63 HA -0.03 -0.04 0.03 -0.75 4.35 3.56 2k21A4 LEU 63 HB2 -0.06 0.08 -0.03 -0.04 1.64 1.59 2k21A4 LEU 63 HB3 -0.06 0.00 -0.07 -0.04 1.64 1.47 2k21A4 LEU 63 HG -0.04 -0.01 -0.01 -0.04 1.64 1.54 2k21A4 LEU 63 HD13 -0.00 -0.01 -0.14 -0.04 0.93 0.74 2k21A4 LEU 63 HD23 -0.02 -0.01 -0.02 -0.04 0.89 0.80 2k21A4 SER 64 H -0.05 0.29 -0.34 -0.55 8.46 7.81 2k21A4 SER 64 HA -0.03 0.03 0.55 -0.75 4.49 4.28 2k21A4 SER 64 HB2 -0.04 0.01 0.13 -0.04 3.95 4.00 2k21A4 SER 64 HB3 -0.04 0.08 0.26 -0.04 3.93 4.19 2k21A4 TYR 65 H 0.08 0.66 -0.06 -0.55 8.29 8.42 2k21A4 TYR 65 HA -0.03 -0.02 -0.17 -0.75 4.56 3.58 2k21A4 TYR 65 HB2 -0.05 0.04 0.08 -0.04 3.06 3.09 2k21A4 TYR 65 HB3 -0.05 0.02 0.06 -0.04 2.98 2.97 2k21A4 TYR 65 HD2 -0.03 0.05 -0.05 -0.04 7.15 7.08 2k21A4 TYR 65 HE2 -0.02 0.02 0.01 -0.04 6.85 6.82 2k21A4 ILE 66 H 0.03 0.71 -0.01 -0.55 8.25 8.43 2k21A4 ILE 66 HA -0.04 0.05 0.65 -0.75 4.18 4.09 2k21A4 ILE 66 HB -0.01 0.04 0.06 -0.04 1.89 1.94 2k21A4 ILE 66 HG12 0.00 -0.02 0.03 -0.04 1.49 1.47 2k21A4 ILE 66 HG13 0.03 -0.00 0.03 -0.04 1.21 1.23 2k21A4 ILE 66 HG23 -0.02 -0.00 0.01 -0.04 0.93 0.88 2k21A4 ILE 66 HD13 -0.01 -0.03 -0.09 -0.04 0.88 0.71 2k21A4 ARG 67 H -0.03 0.43 -0.05 -0.55 8.46 8.26 2k21A4 ARG 67 HA -0.03 -0.07 -0.05 -0.75 4.34 3.43 2k21A4 ARG 67 HB2 -0.03 0.18 0.16 -0.04 1.90 2.16 2k21A4 ARG 67 HB3 -0.03 -0.04 0.06 -0.04 1.80 1.76 2k21A4 ARG 67 HG2 -0.02 -0.08 0.04 -0.04 1.67 1.56 2k21A4 ARG 67 HG3 -0.03 0.02 0.12 -0.04 1.67 1.74 2k21A4 ARG 67 HD2 -0.06 -0.06 0.03 -0.04 3.22 3.08 2k21A4 ARG 67 HD3 -0.06 0.09 0.00 -0.04 3.22 3.21 2k21A4 SER 68 H -0.06 0.60 -0.11 -0.55 8.46 8.35 2k21A4 SER 68 HA -0.03 0.04 0.53 -0.75 4.49 4.28 2k21A4 SER 68 HB2 -0.05 -0.03 0.04 -0.04 3.95 3.86 2k21A4 SER 68 HB3 -0.03 0.02 0.02 -0.04 3.93 3.90 2k21A4 LYS 69 H -0.17 0.49 -0.05 -0.55 8.42 8.14 2k21A4 LYS 69 HA -0.07 0.04 0.07 -0.75 4.32 3.60 2k21A4 LYS 69 HB2 -0.45 0.03 0.11 -0.04 1.87 1.52 2k21A4 LYS 69 HB3 -0.23 0.04 0.06 -0.04 1.79 1.61 2k21A4 LYS 69 HG2 -0.21 -0.00 0.10 -0.04 1.46 1.31 2k21A4 LYS 69 HG3 -0.21 -0.04 0.01 -0.04 1.46 1.18 2k21A4 LYS 69 HD2 -0.17 0.00 0.03 -0.04 1.69 1.51 2k21A4 LYS 69 HD3 -0.16 -0.03 0.02 -0.04 1.68 1.47 2k21A4 LYS 69 HE2 -0.05 -0.05 0.01 -0.04 2.99 2.87 2k21A4 LYS 69 HE3 -0.29 -0.03 0.02 -0.04 2.99 2.65 2k21A4 LYS 70 H -0.06 0.44 -0.20 -0.55 8.42 8.05 2k21A4 LYS 70 HA -0.02 0.13 0.75 -0.75 4.32 4.43 2k21A4 LYS 70 HB2 -0.03 -0.03 -0.06 -0.04 1.87 1.71 2k21A4 LYS 70 HB3 -0.02 -0.03 -0.11 -0.04 1.79 1.59 2k21A4 LYS 70 HG2 -0.00 0.03 0.01 -0.04 1.46 1.46 2k21A4 LYS 70 HG3 -0.01 -0.02 0.03 -0.04 1.46 1.42 2k21A4 LYS 70 HD2 -0.01 -0.05 -0.03 -0.04 1.69 1.56 2k21A4 LYS 70 HD3 -0.01 0.02 -0.06 -0.04 1.68 1.60 2k21A4 LYS 70 HE2 -0.01 -0.02 -0.01 -0.04 2.99 2.91 2k21A4 LYS 70 HE3 -0.00 -0.01 -0.02 -0.04 2.99 2.93 2k21A4 LEU 71 H -0.01 0.19 -0.09 -0.55 8.37 7.91 2k21A4 LEU 71 HA 0.01 0.15 0.51 -0.75 4.35 4.26 2k21A4 LEU 71 HB2 -0.01 0.02 0.05 -0.04 1.64 1.66 2k21A4 LEU 71 HB3 -0.00 0.03 -0.10 -0.04 1.64 1.53 2k21A4 LEU 71 HG 0.00 -0.02 -0.04 -0.04 1.64 1.55 2k21A4 LEU 71 HD13 0.00 0.00 0.01 -0.04 0.93 0.91 2k21A4 LEU 71 HD23 0.00 -0.01 -0.16 -0.04 0.89 0.68 2k21A4 GLU 72 H -0.00 0.24 0.14 -0.55 8.60 8.44 2k21A4 GLU 72 HA -0.00 0.10 0.64 -0.75 4.29 4.28 2k21A4 GLU 72 HB2 -0.01 0.01 0.20 -0.04 2.09 2.25 2k21A4 GLU 72 HB3 -0.01 -0.03 0.12 -0.04 1.99 2.03 2k21A4 GLU 72 HG2 0.00 -0.07 0.05 -0.04 2.34 2.28 2k21A4 GLU 72 HG3 0.01 -0.02 0.10 -0.04 2.34 2.38 2k21A4 HIS 73 H 0.06 -0.03 -0.30 -0.55 8.41 7.60 2k21A4 HIS 73 HA -0.04 -0.01 0.55 -0.75 4.63 4.38 2k21A4 HIS 73 HB2 -0.06 0.03 0.07 -0.04 3.26 3.27 2k21A4 HIS 73 HB3 -0.04 0.06 -0.12 -0.04 3.20 3.06 2k21A4 HIS 73 HD2 -0.02 0.02 -0.02 -0.04 6.97 6.91 2k21A4 HIS 73 HE1 -0.01 -0.06 -0.18 -0.04 7.75 7.45 2k21A4 SER 74 H -0.02 0.28 0.19 -0.55 8.46 8.37 2k21A4 SER 74 HA -0.22 0.12 0.07 -0.75 4.49 3.70 2k21A4 SER 74 HB2 -0.05 0.05 0.01 -0.04 3.95 3.92 2k21A4 SER 74 HB3 -0.04 0.11 -0.01 -0.04 3.93 3.94 2k21A4 ASN 75 H -0.11 0.25 -0.04 -0.55 8.53 8.09 2k21A4 ASN 75 HA -0.00 0.10 0.66 -0.75 4.76 4.76 2k21A4 ASN 75 HB2 -0.07 0.02 0.03 -0.04 2.88 2.83 2k21A4 ASN 75 HB3 -0.05 0.01 0.14 -0.04 2.79 2.85 2k21A4 ASN 75 HD21 0.01 -0.02 -0.02 -0.04 7.03 6.96 2k21A4 ASN 75 HD22 0.02 0.00 -0.03 -0.04 7.74 7.70 2k21A4 ASP 76 H 0.00 0.25 -0.04 -0.55 8.40 8.07 2k21A4 ASP 76 HA -0.02 0.22 0.40 -0.75 4.63 4.47 2k21A4 ASP 76 HB2 0.00 0.12 0.03 -0.04 2.71 2.83 2k21A4 ASP 76 HB3 0.03 -0.14 0.14 -0.04 2.70 2.68 2k21A4 PRO 77 HA -0.03 0.06 0.50 -0.51 4.44 4.45 2k21A4 PRO 77 HB2 -0.41 0.04 0.07 -0.04 2.28 1.94 2k21A4 PRO 77 HB3 -0.20 0.06 0.12 -0.04 2.02 1.96 2k21A4 PRO 77 HG2 -0.21 0.07 0.04 -0.04 2.03 1.90 2k21A4 PRO 77 HG3 -0.12 0.06 0.03 -0.04 2.03 1.96 2k21A4 PRO 77 HD2 -0.13 0.14 0.07 -0.04 3.68 3.72 2k21A4 PRO 77 HD3 -0.07 0.16 -0.24 -0.04 3.65 3.45 2k21A4 PHE 78 H -0.01 0.07 -0.45 -0.55 8.34 7.40 2k21A4 PHE 78 HA 0.01 0.09 0.10 -0.75 4.62 4.07 2k21A4 PHE 78 HB2 -0.07 -0.03 -0.01 -0.04 3.15 3.00 2k21A4 PHE 78 HB3 -0.05 0.10 -0.00 -0.04 3.06 3.07 2k21A4 PHE 78 HD2 -0.08 0.04 0.00 -0.04 7.28 7.20 2k21A4 PHE 78 HE2 -0.05 0.02 -0.01 -0.04 7.38 7.30 2k21A4 PHE 78 HZ -0.03 0.01 -0.01 -0.04 7.32 7.26 2k21A4 ASN 79 H 0.09 0.17 -0.23 -0.55 8.53 8.01 2k21A4 ASN 79 HA 0.07 0.40 0.74 -0.75 4.76 5.22 2k21A4 ASN 79 HB2 0.04 -0.01 -0.03 -0.04 2.88 2.84 2k21A4 ASN 79 HB3 0.04 -0.02 0.04 -0.04 2.79 2.82 2k21A4 ASN 79 HD21 0.06 0.33 -0.24 -0.04 7.03 7.15 2k21A4 ASN 79 HD22 0.01 -0.02 -0.14 -0.04 7.74 7.55 2k21A4 VAL 80 H 0.05 0.32 0.11 -0.55 8.24 8.18 2k21A4 VAL 80 HA 0.04 0.11 0.63 -0.75 4.13 4.15 2k21A4 VAL 80 HB 0.05 -0.04 0.12 -0.04 2.12 2.22 2k21A4 VAL 80 HG13 0.06 -0.00 -0.04 -0.04 0.97 0.94 2k21A4 VAL 80 HG23 0.04 -0.04 0.03 -0.04 0.95 0.94 2k21A4 TYR 81 H 0.13 0.28 0.02 -0.55 8.29 8.17 2k21A4 TYR 81 HA -0.00 0.07 0.38 -0.75 4.56 4.25 2k21A4 TYR 81 HB2 -0.05 -0.06 0.13 -0.04 3.06 3.05 2k21A4 TYR 81 HB3 -0.03 0.07 -0.05 -0.04 2.98 2.92 2k21A4 TYR 81 HD2 -0.02 -0.01 -0.04 -0.04 7.15 7.04 2k21A4 TYR 81 HE2 -0.01 -0.01 0.00 -0.04 6.85 6.79 2k21A4 ILE 82 H 0.08 0.05 -0.38 -0.55 8.25 7.46 2k21A4 ILE 82 HA 0.00 0.06 0.60 -0.75 4.18 4.09 2k21A4 ILE 82 HB 0.09 0.26 -0.09 -0.04 1.89 2.12 2k21A4 ILE 82 HG12 0.14 0.01 -0.20 -0.04 1.49 1.40 2k21A4 ILE 82 HG13 0.15 -0.06 -0.18 -0.04 1.21 1.08 2k21A4 ILE 82 HG23 0.07 -0.03 -0.05 -0.04 0.93 0.87 2k21A4 ILE 82 HD13 0.18 -0.03 -0.05 -0.04 0.88 0.94 2k21A4 GLU 83 H 0.02 0.06 0.02 -0.55 8.60 8.15 2k21A4 GLU 83 HA 0.03 0.14 0.17 -0.75 4.29 3.87 2k21A4 GLU 83 HB2 0.03 0.02 0.09 -0.04 2.09 2.19 2k21A4 GLU 83 HB3 0.04 -0.17 0.09 -0.04 1.99 1.90 2k21A4 GLU 83 HG2 -0.00 0.06 -0.02 -0.04 2.34 2.34 2k21A4 GLU 83 HG3 0.01 0.01 0.02 -0.04 2.34 2.34 2k21A4 SER 84 H 0.05 0.15 0.18 -0.55 8.46 8.29 2k21A4 SER 84 HA 0.06 0.20 0.59 -0.75 4.49 4.58 2k21A4 SER 84 HB2 0.05 0.07 0.16 -0.04 3.95 4.20 2k21A4 SER 84 HB3 0.06 -0.06 0.18 -0.04 3.93 4.08 2k21A4 ASP 85 H 0.08 0.04 -0.16 -0.55 8.40 7.81 2k21A4 ASP 85 HA 0.16 0.12 0.10 -0.75 4.63 4.26 2k21A4 ASP 85 HB2 0.05 0.01 -0.06 -0.04 2.71 2.67 2k21A4 ASP 85 HB3 0.05 0.04 0.06 -0.04 2.70 2.81 2k21A4 ALA 86 H 0.11 0.17 -0.64 -0.55 8.40 7.49 2k21A4 ALA 86 HA 0.10 0.02 0.40 -0.75 4.34 4.11 2k21A4 ALA 86 HB3 0.08 0.02 -0.10 -0.04 1.41 1.36 2k21A4 TRP 87 H 0.18 0.26 -0.28 -0.55 7.97 7.58 2k21A4 TRP 87 HA 0.01 0.07 0.18 -0.75 4.62 4.12 2k21A4 TRP 87 HB2 0.01 0.09 -0.31 -0.04 3.23 2.98 2k21A4 TRP 87 HB3 0.01 0.03 -0.26 -0.04 3.23 2.97 2k21A4 TRP 87 HD1 0.00 -0.03 -0.10 -0.04 7.22 7.05 2k21A4 TRP 87 HE1 0.00 -0.03 -0.04 -0.04 10.20 10.09 2k21A4 TRP 87 HE3 0.01 0.05 -0.02 -0.04 7.59 7.59 2k21A4 TRP 87 HZ2 0.00 -0.02 -0.01 -0.04 7.44 7.37 2k21A4 TRP 87 HZ3 0.01 0.00 -0.00 -0.04 7.13 7.10 2k21A4 TRP 87 HH2 0.01 -0.00 -0.00 -0.04 7.19 7.15 2k21A4 GLN 88 H 0.16 0.45 0.51 -0.55 8.47 9.04 2k21A4 GLN 88 HA -0.04 -0.09 0.31 -0.75 4.36 3.79 2k21A4 GLN 88 HB2 0.02 -0.08 0.05 -0.04 2.15 2.10 2k21A4 GLN 88 HB3 0.07 0.04 0.15 -0.04 2.02 2.23 2k21A4 GLN 88 HG2 0.07 0.05 -0.01 -0.04 2.40 2.47 2k21A4 GLN 88 HG3 0.06 0.02 -0.16 -0.04 2.39 2.26 2k21A4 GLN 88 HE21 0.07 0.01 -0.05 -0.04 6.97 6.96 2k21A4 GLN 88 HE22 0.09 -0.02 -0.05 -0.04 7.69 7.67 2k21A4 GLU 89 H -0.09 0.02 0.10 -0.55 8.60 8.09 2k21A4 GLU 89 HA -0.17 -0.15 0.45 -0.75 4.29 3.67 2k21A4 GLU 89 HB2 -0.07 0.16 -0.05 -0.04 2.09 2.09 2k21A4 GLU 89 HB3 -0.26 0.01 0.20 -0.04 1.99 1.90 2k21A4 GLU 89 HG2 -0.37 0.05 0.03 -0.04 2.34 2.00 2k21A4 GLU 89 HG3 -0.46 -0.08 0.09 -0.04 2.34 1.84 2k21A4 LYS 90 H -0.19 0.02 0.12 -0.55 8.42 7.82 2k21A4 LYS 90 HA -0.23 0.31 0.60 -0.75 4.32 4.25 2k21A4 LYS 90 HB2 -0.22 -0.14 0.11 -0.04 1.87 1.59 2k21A4 LYS 90 HB3 -0.25 0.04 0.14 -0.04 1.79 1.68 2k21A4 LYS 90 HG2 -0.72 0.07 0.05 -0.04 1.46 0.81 2k21A4 LYS 90 HG3 -0.50 0.18 -0.04 -0.04 1.46 1.06 2k21A4 LYS 90 HD2 -0.30 -0.09 0.01 -0.04 1.69 1.26 2k21A4 LYS 90 HD3 -0.39 -0.01 0.01 -0.04 1.68 1.26 2k21A4 LYS 90 HE2 -0.75 -0.00 -0.02 -0.04 2.99 2.18 2k21A4 LYS 90 HE3 -1.71 0.13 -0.07 -0.04 2.99 1.30 2k21A4 ASP 91 H -0.18 -0.02 -0.25 -0.55 8.40 7.41 2k21A4 ASP 91 HA -0.15 0.00 0.21 -0.75 4.63 3.94 2k21A4 ASP 91 HB2 -0.04 0.17 0.11 -0.04 2.71 2.91 2k21A4 ASP 91 HB3 -0.06 -0.04 0.12 -0.04 2.70 2.68 2k21A4 LYS 92 H -0.10 0.02 -0.29 -0.55 8.42 7.50 2k21A4 LYS 92 HA -0.05 0.14 0.10 -0.75 4.32 3.75 2k21A4 LYS 92 HB2 -0.05 0.09 0.09 -0.04 1.87 1.96 2k21A4 LYS 92 HB3 -0.08 0.05 0.07 -0.04 1.79 1.79 2k21A4 LYS 92 HG2 -0.09 -0.14 0.10 -0.04 1.46 1.30 2k21A4 LYS 92 HG3 -0.05 0.01 0.08 -0.04 1.46 1.45 2k21A4 LYS 92 HD2 -0.04 0.06 0.02 -0.04 1.69 1.68 2k21A4 LYS 92 HD3 -0.06 0.05 0.04 -0.04 1.68 1.67 2k21A4 LYS 92 HE2 -0.06 -0.01 0.04 -0.04 2.99 2.92 2k21A4 LYS 92 HE3 -0.04 0.07 0.03 -0.04 2.99 3.00 2k21A4 ALA 93 H -0.02 0.01 -0.34 -0.55 8.40 7.51 2k21A4 ALA 93 HA -0.01 0.09 -0.01 -0.75 4.34 3.65 2k21A4 ALA 93 HB3 0.04 0.02 0.06 -0.04 1.41 1.48 2k21A4 TYR 94 H 0.15 0.08 -0.20 -0.55 8.29 7.77 2k21A4 TYR 94 HA -0.02 0.06 0.36 -0.75 4.56 4.21 2k21A4 TYR 94 HB2 -0.05 -0.05 0.18 -0.04 3.06 3.10 2k21A4 TYR 94 HB3 -0.02 0.07 0.13 -0.04 2.98 3.11 2k21A4 TYR 94 HD2 -0.02 -0.04 -0.00 -0.04 7.15 7.05 2k21A4 TYR 94 HE2 0.01 0.04 -0.00 -0.04 6.85 6.85 2k21A4 VAL 95 H 0.05 0.80 -0.02 -0.55 8.24 8.52 2k21A4 VAL 95 HA 0.02 -0.01 0.04 -0.75 4.13 3.43 2k21A4 VAL 95 HB -0.02 -0.01 -0.04 -0.04 2.12 2.01 2k21A4 VAL 95 HG13 -0.02 -0.00 -0.01 -0.04 0.97 0.90 2k21A4 VAL 95 HG23 -0.02 0.02 -0.02 -0.04 0.95 0.89 2k21A4 GLN 96 H -0.01 0.50 -0.15 -0.55 8.47 8.27 2k21A4 GLN 96 HA -0.02 -0.03 0.07 -0.75 4.36 3.64 2k21A4 GLN 96 HB2 -0.03 0.12 0.12 -0.04 2.15 2.32 2k21A4 GLN 96 HB3 -0.02 -0.02 0.03 -0.04 2.02 1.96 2k21A4 GLN 96 HG2 -0.02 0.06 0.08 -0.04 2.40 2.47 2k21A4 GLN 96 HG3 -0.02 -0.06 -0.03 -0.04 2.39 2.23 2k21A4 GLN 96 HE21 -0.02 0.02 0.00 -0.04 6.97 6.93 2k21A4 GLN 96 HE22 -0.02 -0.00 0.00 -0.04 7.69 7.63 2k21A4 ALA 97 H -0.06 0.37 0.09 -0.55 8.40 8.26 2k21A4 ALA 97 HA -0.05 0.02 0.51 -0.75 4.34 4.07 2k21A4 ALA 97 HB3 -0.15 -0.00 0.18 -0.04 1.41 1.39 2k21A4 ARG 98 H -0.03 0.93 0.03 -0.55 8.46 8.84 2k21A4 ARG 98 HA -0.00 0.01 0.33 -0.75 4.34 3.93 2k21A4 ARG 98 HB2 0.04 -0.05 -0.04 -0.04 1.90 1.81 2k21A4 ARG 98 HB3 0.03 0.04 -0.21 -0.04 1.80 1.62 2k21A4 ARG 98 HG2 0.03 0.01 -0.17 -0.04 1.67 1.49 2k21A4 ARG 98 HG3 0.03 -0.03 0.00 -0.04 1.67 1.63 2k21A4 ARG 98 HD2 0.06 -0.03 -0.08 -0.04 3.22 3.14 2k21A4 ARG 98 HD3 0.04 0.02 -0.04 -0.04 3.22 3.20 2k21A4 VAL 99 H 0.01 0.89 0.01 -0.55 8.24 8.60 2k21A4 VAL 99 HA 0.05 -0.02 0.30 -0.75 4.13 3.70 2k21A4 VAL 99 HB 0.01 0.11 0.08 -0.04 2.12 2.27 2k21A4 VAL 99 HG13 0.01 -0.01 -0.01 -0.04 0.97 0.91 2k21A4 VAL 99 HG23 0.01 -0.03 -0.02 -0.04 0.95 0.87 2k21A4 LEU 100 H 0.03 0.31 -0.32 -0.55 8.37 7.85 2k21A4 LEU 100 HA 0.14 -0.03 -0.12 -0.75 4.35 3.59 2k21A4 LEU 100 HB2 0.02 0.16 0.19 -0.04 1.64 1.97 2k21A4 LEU 100 HB3 0.05 0.01 0.12 -0.04 1.64 1.78 2k21A4 LEU 100 HG 0.02 -0.01 0.05 -0.04 1.64 1.66 2k21A4 LEU 100 HD13 0.07 -0.01 0.02 -0.04 0.93 0.96 2k21A4 LEU 100 HD23 -0.00 0.03 0.05 -0.04 0.89 0.92 2k21A4 GLU 101 H 0.03 0.23 -0.13 -0.55 8.60 8.19 2k21A4 GLU 101 HA 0.04 0.01 0.25 -0.75 4.29 3.83 2k21A4 GLU 101 HB2 0.01 0.08 0.18 -0.04 2.09 2.31 2k21A4 GLU 101 HB3 0.01 0.02 0.21 -0.04 1.99 2.19 2k21A4 GLU 101 HG2 0.01 0.01 0.05 -0.04 2.34 2.36 2k21A4 GLU 101 HG3 0.01 -0.01 0.05 -0.04 2.34 2.35 2k21A4 SER 102 H 0.03 1.14 0.28 -0.55 8.46 9.37 2k21A4 SER 102 HA -0.02 -0.01 0.28 -0.75 4.49 3.99 2k21A4 SER 102 HB2 0.01 -0.06 -0.04 -0.04 3.95 3.82 2k21A4 SER 102 HB3 0.02 -0.05 0.02 -0.04 3.93 3.88 2k21A4 TYR 103 H 0.11 0.96 0.06 -0.55 8.29 8.87 2k21A4 TYR 103 HA -0.03 0.02 0.58 -0.75 4.56 4.37 2k21A4 TYR 103 HB2 -0.01 -0.08 -0.02 -0.04 3.06 2.91 2k21A4 TYR 103 HB3 0.00 0.13 -0.19 -0.04 2.98 2.89 2k21A4 TYR 103 HD2 -0.01 0.01 -0.07 -0.04 7.15 7.04 2k21A4 TYR 103 HE2 -0.03 -0.01 -0.04 -0.04 6.85 6.73 2k21A4 LYS 104 H -0.05 0.38 -0.11 -0.55 8.42 8.08 2k21A4 LYS 104 HA -0.18 0.06 0.68 -0.75 4.32 4.13 2k21A4 LYS 104 HB2 0.05 0.17 0.15 -0.04 1.87 2.19 2k21A4 LYS 104 HB3 0.20 -0.06 0.06 -0.04 1.79 1.95 2k21A4 LYS 104 HG2 0.05 -0.07 0.06 -0.04 1.46 1.46 2k21A4 LYS 104 HG3 0.11 0.23 0.12 -0.04 1.46 1.88 2k21A4 LYS 104 HD2 0.10 -0.06 0.02 -0.04 1.69 1.71 2k21A4 LYS 104 HD3 0.08 0.01 0.01 -0.04 1.68 1.75 2k21A4 LYS 104 HE2 0.09 0.01 0.01 -0.04 2.99 3.06 2k21A4 LYS 104 HE3 0.09 -0.02 0.03 -0.04 2.99 3.05 2k21A4 SER 105 H -0.10 0.35 0.01 -0.55 8.46 8.18 2k21A4 SER 105 HA -0.45 0.07 0.61 -0.75 4.49 3.96 2k21A4 SER 105 HB2 -0.16 -0.04 0.11 -0.04 3.95 3.82 2k21A4 SER 105 HB3 -0.09 0.14 0.14 -0.04 3.93 4.07 2k21A4 CYS 106 H -0.15 0.11 -0.46 -0.55 8.50 7.45 2k21A4 CYS 106 HA -0.06 0.04 0.33 -0.75 4.58 4.14 2k21A4 CYS 106 HB2 -0.05 0.08 0.21 -0.04 2.97 3.17 2k21A4 CYS 106 HB3 -0.18 0.13 0.07 -0.04 2.97 2.95 2k21A4 TYR 107 H -0.07 0.16 -0.54 -0.55 8.29 7.29 2k21A4 TYR 107 HA -0.03 -0.01 0.42 -0.75 4.56 4.19 2k21A4 TYR 107 HB2 -0.03 0.18 -0.00 -0.04 3.06 3.16 2k21A4 TYR 107 HB3 0.05 -0.02 -0.24 -0.04 2.98 2.74 2k21A4 TYR 107 HD2 0.01 0.07 0.06 -0.04 7.15 7.25 2k21A4 TYR 107 HE2 -0.03 -0.04 0.03 -0.04 6.85 6.76 2k21A4 VAL 108 H 0.02 0.22 -0.25 -0.55 8.24 7.68 2k21A4 VAL 108 HA 0.07 0.05 0.57 -0.75 4.13 4.06 2k21A4 VAL 108 HB 0.08 0.04 -0.01 -0.04 2.12 2.20 2k21A4 VAL 108 HG13 -0.04 0.01 -0.05 -0.04 0.97 0.85 2k21A4 VAL 108 HG23 0.08 -0.01 -0.07 -0.04 0.95 0.91 2k21A4 VAL 109 H 0.06 0.13 0.00 -0.55 8.24 7.88 2k21A4 VAL 109 HA 0.01 0.13 0.72 -0.75 4.13 4.24 2k21A4 VAL 109 HB 0.04 0.21 0.15 -0.04 2.12 2.48 2k21A4 VAL 109 HG13 0.03 -0.04 0.04 -0.04 0.97 0.96 2k21A4 VAL 109 HG23 0.04 0.03 -0.07 -0.04 0.95 0.90 2k21A4 GLU 110 H -0.01 0.18 0.05 -0.55 8.60 8.28 2k21A4 GLU 110 HA -0.02 0.07 0.36 -0.75 4.29 3.94 2k21A4 GLU 110 HB2 -0.02 0.03 0.11 -0.04 2.09 2.17 2k21A4 GLU 110 HB3 -0.03 -0.05 0.02 -0.04 1.99 1.90 2k21A4 GLU 110 HG2 -0.03 -0.01 -0.04 -0.04 2.34 2.22 2k21A4 GLU 110 HG3 -0.04 0.01 0.00 -0.04 2.34 2.27 2k21A4 ASN 111 H -0.03 -0.01 -0.48 -0.55 8.53 7.46 2k21A4 ASN 111 HA -0.22 0.11 0.61 -0.75 4.76 4.51 2k21A4 ASN 111 HB2 -0.02 -0.07 -0.10 -0.04 2.88 2.65 2k21A4 ASN 111 HB3 -0.03 0.04 -0.29 -0.04 2.79 2.48 2k21A4 ASN 111 HD21 -0.06 0.06 -0.75 -0.04 7.03 6.24 2k21A4 ASN 111 HD22 -0.10 0.13 -0.62 -0.04 7.74 7.10 2k21A4 HIS 112 H -0.18 0.11 -0.01 -0.55 8.41 7.78 2k21A4 HIS 112 HA 0.01 0.10 0.32 -0.75 4.63 4.30 2k21A4 HIS 112 HB2 0.02 -0.05 0.15 -0.04 3.26 3.34 2k21A4 HIS 112 HB3 -0.02 0.07 0.09 -0.04 3.20 3.29 2k21A4 HIS 112 HD2 0.02 0.07 -0.16 -0.04 6.97 6.86 2k21A4 HIS 112 HE1 0.03 -0.02 0.01 -0.04 7.75 7.72 2k21A4 LEU 113 H 0.08 0.23 0.22 -0.55 8.37 8.36 2k21A4 LEU 113 HA 0.11 0.03 0.57 -0.75 4.35 4.30 2k21A4 LEU 113 HB2 0.07 0.12 0.13 -0.04 1.64 1.92 2k21A4 LEU 113 HB3 0.08 -0.21 0.08 -0.04 1.64 1.55 2k21A4 LEU 113 HG 0.23 -0.07 0.07 -0.04 1.64 1.84 2k21A4 LEU 113 HD13 0.10 0.05 -0.07 -0.04 0.93 0.97 2k21A4 LEU 113 HD23 0.11 0.01 0.01 -0.04 0.89 0.97 2k21A4 ALA 114 H 0.14 0.08 0.08 -0.55 8.40 8.15 2k21A4 ALA 114 HA -0.17 0.21 0.59 -0.75 4.34 4.21 2k21A4 ALA 114 HB3 0.01 -0.00 0.01 -0.04 1.41 1.39 2k21A4 ILE 115 H 0.04 -0.03 0.00 -0.55 8.25 7.71 2k21A4 ILE 115 HA -0.03 0.08 0.40 -0.75 4.18 3.87 2k21A4 ILE 115 HB -0.15 -0.03 0.04 -0.04 1.89 1.70 2k21A4 ILE 115 HG12 -0.03 0.04 -0.17 -0.04 1.49 1.30 2k21A4 ILE 115 HG13 -0.04 -0.03 0.01 -0.04 1.21 1.10 2k21A4 ILE 115 HG23 -0.01 -0.02 0.00 -0.04 0.93 0.86 2k21A4 ILE 115 HD13 -0.08 -0.01 -0.04 -0.04 0.88 0.72 2k21A4 GLU 116 H 0.01 -0.02 -0.20 -0.55 8.60 7.85 2k21A4 GLU 116 HA 0.01 0.12 0.68 -0.75 4.29 4.35 2k21A4 GLU 116 HB2 0.03 -0.09 -0.04 -0.04 2.09 1.95 2k21A4 GLU 116 HB3 0.03 0.16 -0.11 -0.04 1.99 2.03 2k21A4 GLU 116 HG2 0.02 0.05 -0.01 -0.04 2.34 2.36 2k21A4 GLU 116 HG3 0.01 -0.09 -0.14 -0.04 2.34 2.08 2k21A4 GLN 117 H 0.02 0.11 0.08 -0.55 8.47 8.13 2k21A4 GLN 117 HA -0.01 0.16 0.23 -0.75 4.36 3.99 2k21A4 GLN 117 HB2 0.01 -0.07 0.05 -0.04 2.15 2.10 2k21A4 GLN 117 HB3 0.00 0.13 -0.05 -0.04 2.02 2.07 2k21A4 GLN 117 HG2 -0.01 0.03 -0.04 -0.04 2.40 2.33 2k21A4 GLN 117 HG3 -0.00 -0.02 -0.13 -0.04 2.39 2.19 2k21A4 GLN 117 HE21 -0.00 0.08 -0.01 -0.04 6.97 6.99 2k21A4 GLN 117 HE22 -0.00 -0.04 -0.01 -0.04 7.69 7.60 2k21A4 PRO 118 HA 0.03 0.04 0.40 -0.51 4.44 4.40 2k21A4 PRO 118 HB2 -0.05 0.05 0.02 -0.04 2.28 2.25 2k21A4 PRO 118 HB3 -0.11 0.01 0.10 -0.04 2.02 1.99 2k21A4 PRO 118 HG2 -0.05 0.00 0.07 -0.04 2.03 2.01 2k21A4 PRO 118 HG3 -0.12 0.02 0.07 -0.04 2.03 1.95 2k21A4 PRO 118 HD2 -0.03 0.03 0.17 -0.04 3.68 3.81 2k21A4 PRO 118 HD3 -0.05 0.15 0.18 -0.04 3.65 3.88 2k21A4 ASN 119 H 0.06 0.15 0.20 -0.55 8.53 8.38 2k21A4 ASN 119 HA 0.03 0.08 0.69 -0.75 4.76 4.82 2k21A4 ASN 119 HB2 0.10 0.12 0.09 -0.04 2.88 3.15 2k21A4 ASN 119 HB3 0.12 0.01 -0.22 -0.04 2.79 2.66 2k21A4 ASN 119 HD21 -0.01 0.11 -0.09 -0.04 7.03 7.00 2k21A4 ASN 119 HD22 -0.01 -0.07 0.02 -0.04 7.74 7.64 2k21A4 THR 120 H -0.00 0.12 0.05 -0.55 8.28 7.89 2k21A4 THR 120 HA 0.01 0.07 0.52 -0.75 4.39 4.24 2k21A4 THR 120 HB -0.04 0.02 0.05 -0.04 4.32 4.31 2k21A4 THR 120 HG23 -0.02 0.01 -0.03 -0.04 1.22 1.14 2k21A4 HIS 121 H 0.05 0.25 0.18 -0.55 8.41 8.34 2k21A4 HIS 121 HA -0.08 0.07 0.31 -0.75 4.63 4.17 2k21A4 HIS 121 HB2 -0.00 0.02 -0.07 -0.04 3.26 3.17 2k21A4 HIS 121 HB3 -0.00 0.02 -0.04 -0.04 3.20 3.13 2k21A4 HIS 121 HD2 -0.11 -0.03 0.07 -0.04 6.97 6.87 2k21A4 HIS 121 HE1 -0.00 -0.04 -0.08 -0.04 7.75 7.58 2k21A4 LEU 122 H -0.70 0.09 0.03 -0.55 8.37 7.25 2k21A4 LEU 122 HA -0.09 0.04 0.19 -0.75 4.35 3.74 2k21A4 LEU 122 HB2 -0.28 -0.03 0.08 -0.04 1.64 1.36 2k21A4 LEU 122 HB3 -0.09 0.13 -0.02 -0.04 1.64 1.62 2k21A4 LEU 122 HG -0.08 0.01 0.02 -0.04 1.64 1.54 2k21A4 LEU 122 HD13 -0.16 -0.01 -0.06 -0.04 0.93 0.66 2k21A4 LEU 122 HD23 -0.08 -0.00 0.00 -0.04 0.89 0.77 2k21A4 PRO 123 HA 0.04 0.05 0.40 -0.51 4.44 4.43 2k21A4 PRO 123 HB2 0.01 0.04 0.06 -0.04 2.28 2.35 2k21A4 PRO 123 HB3 0.01 0.01 0.13 -0.04 2.02 2.14 2k21A4 PRO 123 HG2 -0.00 0.01 0.10 -0.04 2.03 2.09 2k21A4 PRO 123 HG3 -0.00 0.01 0.09 -0.04 2.03 2.08 2k21A4 PRO 123 HD2 -0.03 0.03 0.18 -0.04 3.68 3.82 2k21A4 PRO 123 HD3 -0.01 0.10 0.17 -0.04 3.65 3.86 2k21A4 GLU 124 H 0.05 0.16 0.22 -0.55 8.60 8.49 2k21A4 GLU 124 HA 0.04 0.12 0.59 -0.75 4.29 4.29 2k21A4 GLU 124 HB2 0.09 0.06 0.07 -0.04 2.09 2.27 2k21A4 GLU 124 HB3 0.03 -0.01 -0.06 -0.04 1.99 1.91 2k21A4 GLU 124 HG2 0.04 0.00 0.07 -0.04 2.34 2.41 2k21A4 GLU 124 HG3 0.09 0.02 0.06 -0.04 2.34 2.47 2k21A4 THR 125 H 0.02 0.20 0.11 -0.55 8.28 8.07 2k21A4 THR 125 HA 0.01 0.13 0.80 -0.75 4.39 4.58 2k21A4 THR 125 HB 0.01 0.09 -0.17 -0.04 4.32 4.21 2k21A4 THR 125 HG23 0.01 -0.00 -0.02 -0.04 1.22 1.17 2k21A4 LYS 126 H 0.01 0.10 0.13 -0.55 8.42 8.10 2k21A4 LYS 126 HA 0.01 0.08 0.24 -0.75 4.32 3.90 2k21A4 LYS 126 HB2 0.01 0.16 0.07 -0.04 1.87 2.06 2k21A4 LYS 126 HB3 0.01 -0.00 0.05 -0.04 1.79 1.80 2k21A4 LYS 126 HG2 0.00 0.07 0.04 -0.04 1.46 1.54 2k21A4 LYS 126 HG3 0.01 -0.07 0.09 -0.04 1.46 1.44 2k21A4 LYS 126 HD2 0.01 -0.11 0.09 -0.04 1.69 1.64 2k21A4 LYS 126 HD3 0.00 0.11 -0.01 -0.04 1.68 1.74 2k21A4 LYS 126 HE2 0.00 -0.03 0.03 -0.04 2.99 2.95 2k21A4 LYS 126 HE3 0.00 -0.05 0.01 -0.04 2.99 2.91 2k21A4 PRO 127 HA 0.01 0.01 0.55 -0.51 4.44 4.50 2k21A4 PRO 127 HB2 0.04 0.12 0.06 -0.04 2.28 2.46 2k21A4 PRO 127 HB3 0.02 -0.04 0.14 -0.04 2.02 2.10 2k21A4 PRO 127 HG2 0.05 0.09 0.04 -0.04 2.03 2.17 2k21A4 PRO 127 HG3 0.06 -0.03 0.08 -0.04 2.03 2.09 2k21A4 PRO 127 HD2 0.02 0.09 0.19 -0.04 3.68 3.94 2k21A4 PRO 127 HD3 0.02 0.10 0.16 -0.04 3.65 3.88 2k21A4 SER 128 H 0.01 0.00 0.13 -0.55 8.46 8.05 2k21A4 SER 128 HA 0.00 0.10 0.39 -0.75 4.49 4.23 2k21A4 SER 128 HB2 0.00 0.01 0.10 -0.04 3.95 4.03 2k21A4 SER 128 HB3 0.01 -0.05 0.14 -0.04 3.93 3.99 2k21A4 PRO 129 HA -0.03 0.14 0.13 -0.51 4.44 4.17 2k21A4 PRO 129 HB2 -0.02 -0.02 0.06 -0.04 2.28 2.26 2k21A4 PRO 129 HB3 -0.04 0.04 0.07 -0.04 2.02 2.04 2k21A4 PRO 129 HG2 -0.01 -0.00 0.06 -0.04 2.03 2.03 2k21A4 PRO 129 HG3 -0.02 0.08 0.06 -0.04 2.03 2.11 2k21A4 PRO 129 HD2 -0.01 0.03 0.16 -0.04 3.68 3.83 2k21A4 PRO 129 HD3 -0.01 0.18 0.12 -0.04 3.65 3.90