============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 6 rings ring int. center anis. iso. HIS 15 0.900 -7.872 -64.462 33.782 -99.200 -91.000 PHE 51 1.000 1.469 -62.453 44.616 -99.200 -91.000 HIS 70 0.900 -31.079 -73.007 35.277 -99.200 -91.000 TRP 80 1.040 -14.284 -62.076 36.902 -99.200 -91.000 TRP6 80 1.020 -12.140 -61.810 35.968 -99.200 -91.000 TYR 84 0.840 -4.946 -56.322 31.997 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3i20T1 MET 1 HA 0.00 0.01 0.18 -0.75 4.52 3.96 3i20T1 MET 1 HB2 0.00 -0.33 0.14 -0.04 2.15 1.92 3i20T1 MET 1 HB3 0.00 0.05 0.02 -0.04 2.03 2.06 3i20T1 MET 1 HG2 0.00 0.03 0.03 -0.04 2.63 2.65 3i20T1 MET 1 HG3 0.00 -0.05 0.02 -0.04 2.56 2.49 3i20T1 MET 1 HE3 -0.00 0.02 0.03 -0.04 2.10 2.11 3i20T1 ILE 2 H -0.00 -0.15 0.11 -0.55 8.25 7.66 3i20T1 ILE 2 HA -0.00 0.18 0.64 -0.75 4.18 4.24 3i20T1 ILE 2 HB -0.00 -0.02 -0.04 -0.04 1.89 1.79 3i20T1 ILE 2 HG12 -0.00 -0.14 0.09 -0.04 1.49 1.40 3i20T1 ILE 2 HG13 -0.00 0.01 -0.05 -0.04 1.21 1.13 3i20T1 ILE 2 HG23 0.00 0.03 -0.03 -0.04 0.93 0.90 3i20T1 ILE 2 HD13 0.00 -0.01 -0.25 -0.04 0.88 0.58 3i20T1 ARG 3 H -0.00 0.05 0.15 -0.55 8.46 8.11 3i20T1 ARG 3 HA -0.00 0.14 0.75 -0.75 4.34 4.48 3i20T1 ARG 3 HB2 -0.01 0.04 -0.07 -0.04 1.90 1.82 3i20T1 ARG 3 HB3 -0.00 0.07 -0.02 -0.04 1.80 1.80 3i20T1 ARG 3 HG2 -0.00 -0.14 0.06 -0.04 1.67 1.55 3i20T1 ARG 3 HG3 -0.01 0.04 -0.01 -0.04 1.67 1.65 3i20T1 ARG 3 HD2 -0.01 -0.02 -0.07 -0.04 3.22 3.08 3i20T1 ARG 3 HD3 -0.00 0.04 -0.13 -0.04 3.22 3.08 3i20T1 GLU 4 H -0.00 0.14 0.07 -0.55 8.60 8.26 3i20T1 GLU 4 HA -0.00 0.13 0.28 -0.75 4.29 3.95 3i20T1 GLU 4 HB2 -0.00 0.08 0.14 -0.04 2.09 2.26 3i20T1 GLU 4 HB3 -0.00 -0.15 0.05 -0.04 1.99 1.85 3i20T1 GLU 4 HG2 0.00 0.11 0.03 -0.04 2.34 2.44 3i20T1 GLU 4 HG3 0.00 0.04 0.04 -0.04 2.34 2.38 3i20T1 GLU 5 H -0.00 0.19 0.18 -0.55 8.60 8.42 3i20T1 GLU 5 HA -0.00 0.11 0.42 -0.75 4.29 4.07 3i20T1 GLU 5 HB2 0.00 0.02 0.18 -0.04 2.09 2.25 3i20T1 GLU 5 HB3 0.00 0.01 0.02 -0.04 1.99 1.98 3i20T1 GLU 5 HG2 0.00 0.04 0.02 -0.04 2.34 2.37 3i20T1 GLU 5 HG3 0.00 0.01 0.10 -0.04 2.34 2.42 3i20T1 ARG 6 H -0.00 0.01 -0.34 -0.55 8.46 7.58 3i20T1 ARG 6 HA -0.00 0.10 0.29 -0.75 4.34 3.98 3i20T1 ARG 6 HB2 -0.00 -0.10 0.05 -0.04 1.90 1.81 3i20T1 ARG 6 HB3 -0.00 0.07 -0.01 -0.04 1.80 1.82 3i20T1 ARG 6 HG2 0.00 0.06 0.02 -0.04 1.67 1.71 3i20T1 ARG 6 HG3 0.00 -0.12 0.04 -0.04 1.67 1.54 3i20T1 ARG 6 HD2 -0.00 -0.01 0.01 -0.04 3.22 3.18 3i20T1 ARG 6 HD3 0.00 0.05 0.00 -0.04 3.22 3.23 3i20T1 LEU 7 H -0.00 0.10 -0.14 -0.55 8.37 7.78 3i20T1 LEU 7 HA -0.00 0.05 0.38 -0.75 4.35 4.02 3i20T1 LEU 7 HB2 -0.00 -0.03 0.08 -0.04 1.64 1.65 3i20T1 LEU 7 HB3 -0.01 0.10 0.01 -0.04 1.64 1.70 3i20T1 LEU 7 HG -0.01 -0.01 -0.10 -0.04 1.64 1.47 3i20T1 LEU 7 HD13 -0.00 -0.01 0.05 -0.04 0.93 0.93 3i20T1 LEU 7 HD23 -0.00 -0.00 -0.03 -0.04 0.89 0.81 3i20T1 LEU 8 H -0.01 0.41 -0.87 -0.55 8.37 7.35 3i20T1 LEU 8 HA -0.02 -0.03 0.53 -0.75 4.35 4.07 3i20T1 LEU 8 HB2 -0.01 0.20 0.25 -0.04 1.64 2.04 3i20T1 LEU 8 HB3 -0.02 -0.07 0.24 -0.04 1.64 1.75 3i20T1 LEU 8 HG -0.01 0.03 -0.12 -0.04 1.64 1.50 3i20T1 LEU 8 HD13 -0.02 -0.04 -0.14 -0.04 0.93 0.70 3i20T1 LEU 8 HD23 -0.02 -0.05 -0.25 -0.04 0.89 0.54 3i20T1 LYS 9 H -0.01 0.38 -0.98 -0.55 8.42 7.25 3i20T1 LYS 9 HA -0.02 0.17 0.69 -0.75 4.32 4.40 3i20T1 LYS 9 HB2 -0.01 -0.02 0.15 -0.04 1.87 1.96 3i20T1 LYS 9 HB3 -0.00 0.10 0.03 -0.04 1.79 1.88 3i20T1 LYS 9 HG2 -0.01 0.04 -0.02 -0.04 1.46 1.44 3i20T1 LYS 9 HG3 -0.01 -0.07 0.04 -0.04 1.46 1.38 3i20T1 LYS 9 HD2 -0.00 -0.06 0.01 -0.04 1.69 1.60 3i20T1 LYS 9 HD3 -0.00 -0.00 0.03 -0.04 1.68 1.66 3i20T1 LYS 9 HE2 -0.00 0.12 -0.01 -0.04 2.99 3.05 3i20T1 LYS 9 HE3 -0.00 -0.05 -0.08 -0.04 2.99 2.81 3i20T1 VAL 10 H -0.03 0.10 -0.20 -0.55 8.24 7.56 3i20T1 VAL 10 HA -0.01 0.11 0.69 -0.75 4.13 4.17 3i20T1 VAL 10 HB -0.02 -0.13 -0.03 -0.04 2.12 1.89 3i20T1 VAL 10 HG13 -0.01 0.07 0.02 -0.04 0.97 1.01 3i20T1 VAL 10 HG23 -0.04 0.03 -0.12 -0.04 0.95 0.78 3i20T1 LEU 11 H -0.07 0.10 -0.13 -0.55 8.37 7.73 3i20T1 LEU 11 HA -0.06 0.05 0.63 -0.75 4.35 4.22 3i20T1 LEU 11 HB2 -0.16 0.05 0.04 -0.04 1.64 1.53 3i20T1 LEU 11 HB3 -0.18 0.03 -0.13 -0.04 1.64 1.32 3i20T1 LEU 11 HG -0.20 -0.04 -0.12 -0.04 1.64 1.24 3i20T1 LEU 11 HD13 -0.56 0.02 -0.23 -0.04 0.93 0.13 3i20T1 LEU 11 HD23 -0.10 -0.01 -0.20 -0.04 0.89 0.53 3i20T1 ARG 12 H -0.01 0.33 0.35 -0.55 8.46 8.57 3i20T1 ARG 12 HA -0.01 0.16 0.54 -0.75 4.34 4.28 3i20T1 ARG 12 HB2 -0.01 -0.02 0.04 -0.04 1.90 1.87 3i20T1 ARG 12 HB3 -0.03 -0.00 -0.08 -0.04 1.80 1.65 3i20T1 ARG 12 HG2 -0.01 0.06 -0.16 -0.04 1.67 1.52 3i20T1 ARG 12 HG3 -0.00 -0.07 0.01 -0.04 1.67 1.56 3i20T1 ARG 12 HD2 -0.01 0.05 0.01 -0.04 3.22 3.23 3i20T1 ARG 12 HD3 -0.01 -0.03 -0.00 -0.04 3.22 3.14 3i20T1 ALA 13 H -0.01 0.57 0.21 -0.55 8.40 8.63 3i20T1 ALA 13 HA 0.03 0.07 0.22 -0.75 4.34 3.92 3i20T1 ALA 13 HB3 -0.03 0.07 0.10 -0.04 1.41 1.51 3i20T1 PRO 14 HA 0.09 0.04 0.35 -0.51 4.44 4.42 3i20T1 PRO 14 HB2 0.04 -0.06 0.06 -0.04 2.28 2.28 3i20T1 PRO 14 HB3 0.07 0.08 0.09 -0.04 2.02 2.23 3i20T1 PRO 14 HG2 0.01 -0.00 0.06 -0.04 2.03 2.06 3i20T1 PRO 14 HG3 0.01 0.08 0.08 -0.04 2.03 2.16 3i20T1 PRO 14 HD2 0.01 0.15 0.22 -0.04 3.68 4.01 3i20T1 PRO 14 HD3 0.06 0.17 0.17 -0.04 3.65 4.01 3i20T1 HIS 15 H 0.13 0.55 0.39 -0.55 8.41 8.93 3i20T1 HIS 15 HA -0.06 0.29 1.04 -0.75 4.63 5.14 3i20T1 HIS 15 HB2 0.01 -0.15 0.02 -0.04 3.26 3.10 3i20T1 HIS 15 HB3 0.02 0.05 0.10 -0.04 3.20 3.32 3i20T1 HIS 15 HD2 0.08 -0.03 0.06 -0.04 6.97 7.03 3i20T1 HIS 15 HE1 -0.02 0.01 -0.05 -0.04 7.75 7.65 3i20T1 VAL 16 H -0.02 0.13 -0.38 -0.55 8.24 7.43 3i20T1 VAL 16 HA -0.04 0.00 0.42 -0.75 4.13 3.76 3i20T1 VAL 16 HB -0.05 0.03 0.14 -0.04 2.12 2.20 3i20T1 VAL 16 HG13 -0.03 -0.00 -0.05 -0.04 0.97 0.85 3i20T1 VAL 16 HG23 -0.00 -0.00 0.02 -0.04 0.95 0.93 3i20T1 SER 17 H -0.13 0.30 0.41 -0.55 8.46 8.49 3i20T1 SER 17 HA -0.13 0.00 0.65 -0.75 4.49 4.26 3i20T1 SER 17 HB2 -0.70 -0.03 -0.03 -0.04 3.95 3.15 3i20T1 SER 17 HB3 -0.24 -0.04 0.01 -0.04 3.93 3.62 3i20T1 GLU 18 H -0.04 0.14 0.09 -0.55 8.60 8.24 3i20T1 GLU 18 HA 0.01 0.02 0.45 -0.75 4.29 4.01 3i20T1 GLU 18 HB2 0.02 0.05 -0.27 -0.04 2.09 1.86 3i20T1 GLU 18 HB3 0.06 0.10 0.03 -0.04 1.99 2.14 3i20T1 GLU 18 HG2 0.07 0.09 0.01 -0.04 2.34 2.46 3i20T1 GLU 18 HG3 0.05 -0.26 0.04 -0.04 2.34 2.13 3i20T1 LYS 19 H 0.02 0.19 0.15 -0.55 8.42 8.23 3i20T1 LYS 19 HA 0.02 0.05 0.35 -0.75 4.32 3.99 3i20T1 LYS 19 HB2 0.02 0.09 -0.03 -0.04 1.87 1.91 3i20T1 LYS 19 HB3 0.02 0.07 0.10 -0.04 1.79 1.94 3i20T1 LYS 19 HG2 0.01 0.05 0.11 -0.04 1.46 1.59 3i20T1 LYS 19 HG3 0.02 -0.17 0.21 -0.04 1.46 1.48 3i20T1 LYS 19 HD2 0.02 0.03 0.04 -0.04 1.69 1.73 3i20T1 LYS 19 HD3 0.02 0.02 0.01 -0.04 1.68 1.69 3i20T1 LYS 19 HE2 0.01 0.01 0.01 -0.04 2.99 2.99 3i20T1 LYS 19 HE3 0.01 0.01 0.02 -0.04 2.99 3.00 3i20T1 ALA 20 H 0.06 0.02 -0.34 -0.55 8.40 7.59 3i20T1 ALA 20 HA 0.07 0.06 0.35 -0.75 4.34 4.07 3i20T1 ALA 20 HB3 0.13 0.01 0.06 -0.04 1.41 1.57 3i20T1 SER 21 H 0.11 0.32 0.01 -0.55 8.46 8.36 3i20T1 SER 21 HA 0.21 -0.00 0.35 -0.75 4.49 4.30 3i20T1 SER 21 HB2 0.16 -0.04 0.20 -0.04 3.95 4.23 3i20T1 SER 21 HB3 0.05 0.33 0.30 -0.04 3.93 4.58 3i20T1 THR 22 H 0.04 0.30 -0.10 -0.55 8.28 7.98 3i20T1 THR 22 HA 0.04 0.07 0.30 -0.75 4.39 4.05 3i20T1 THR 22 HB 0.02 0.01 0.01 -0.04 4.32 4.31 3i20T1 THR 22 HG23 0.01 0.01 -0.08 -0.04 1.22 1.11 3i20T1 ALA 23 H 0.04 1.10 -0.04 -0.55 8.40 8.95 3i20T1 ALA 23 HA 0.02 0.01 0.65 -0.75 4.34 4.26 3i20T1 ALA 23 HB3 0.03 -0.04 0.05 -0.04 1.41 1.40 3i20T1 MET 24 H 0.06 0.72 -0.04 -0.55 8.47 8.67 3i20T1 MET 24 HA 0.01 0.09 0.47 -0.75 4.52 4.33 3i20T1 MET 24 HB2 0.02 -0.07 0.12 -0.04 2.15 2.17 3i20T1 MET 24 HB3 0.11 -0.04 0.12 -0.04 2.03 2.18 3i20T1 MET 24 HG2 -0.18 -0.16 -0.01 -0.04 2.63 2.25 3i20T1 MET 24 HG3 -0.02 0.07 0.08 -0.04 2.56 2.66 3i20T1 MET 24 HE3 -0.02 0.04 0.01 -0.04 2.10 2.09 3i20T1 GLU 25 H 0.04 -0.13 -1.43 -0.55 8.60 6.53 3i20T1 GLU 25 HA 0.05 0.58 0.79 -0.75 4.29 4.95 3i20T1 GLU 25 HB2 0.06 -0.04 0.09 -0.04 2.09 2.16 3i20T1 GLU 25 HB3 0.04 -0.07 0.19 -0.04 1.99 2.11 3i20T1 GLU 25 HG2 0.03 -0.12 -0.03 -0.04 2.34 2.17 3i20T1 GLU 25 HG3 0.02 -0.00 -0.22 -0.04 2.34 2.09 3i20T1 LYS 26 H 0.02 0.68 0.19 -0.55 8.42 8.76 3i20T1 LYS 26 HA 0.01 -0.02 0.65 -0.75 4.32 4.21 3i20T1 LYS 26 HB2 0.01 0.02 0.35 -0.04 1.87 2.21 3i20T1 LYS 26 HB3 0.01 -0.08 0.24 -0.04 1.79 1.92 3i20T1 LYS 26 HG2 0.02 0.32 0.18 -0.04 1.46 1.93 3i20T1 LYS 26 HG3 0.01 -0.10 0.08 -0.04 1.46 1.41 3i20T1 LYS 26 HD2 0.01 -0.02 0.04 -0.04 1.69 1.68 3i20T1 LYS 26 HD3 0.01 -0.01 -0.11 -0.04 1.68 1.53 3i20T1 LYS 26 HE2 0.01 -0.03 0.01 -0.04 2.99 2.93 3i20T1 LYS 26 HE3 0.01 -0.01 -0.02 -0.04 2.99 2.93 3i20T1 SER 27 H 0.02 0.69 -0.52 -0.55 8.46 8.09 3i20T1 SER 27 HA 0.01 -0.09 0.35 -0.75 4.49 4.00 3i20T1 SER 27 HB2 0.00 0.09 0.36 -0.04 3.95 4.36 3i20T1 SER 27 HB3 0.01 0.23 -0.31 -0.04 3.93 3.82 3i20T1 ASN 28 H 0.01 0.05 0.14 -0.55 8.53 8.18 3i20T1 ASN 28 HA 0.02 -0.03 0.39 -0.75 4.76 4.39 3i20T1 ASN 28 HB2 0.02 -0.29 0.24 -0.04 2.88 2.81 3i20T1 ASN 28 HB3 0.01 0.03 0.08 -0.04 2.79 2.88 3i20T1 ASN 28 HD21 -0.00 0.01 -0.15 -0.04 7.03 6.85 3i20T1 ASN 28 HD22 0.00 -0.03 -0.13 -0.04 7.74 7.55 3i20T1 THR 29 H 0.03 -0.22 0.27 -0.55 8.28 7.81 3i20T1 THR 29 HA 0.06 -0.25 0.63 -0.75 4.39 4.08 3i20T1 THR 29 HB 0.05 0.01 0.13 -0.04 4.32 4.47 3i20T1 THR 29 HG23 0.00 0.17 -0.21 -0.04 1.22 1.14 3i20T1 ILE 30 H 0.12 -0.17 0.34 -0.55 8.25 7.99 3i20T1 ILE 30 HA 0.11 0.30 0.83 -0.75 4.18 4.66 3i20T1 ILE 30 HB 0.09 0.11 -0.14 -0.04 1.89 1.91 3i20T1 ILE 30 HG12 0.12 -0.03 -0.84 -0.04 1.49 0.70 3i20T1 ILE 30 HG13 0.11 0.03 -0.13 -0.04 1.21 1.18 3i20T1 ILE 30 HG23 0.10 -0.04 0.02 -0.04 0.93 0.98 3i20T1 ILE 30 HD13 0.20 0.02 -0.16 -0.04 0.88 0.90 3i20T1 VAL 31 H 0.13 0.28 0.18 -0.55 8.24 8.28 3i20T1 VAL 31 HA 0.07 0.05 1.13 -0.75 4.13 4.62 3i20T1 VAL 31 HB -0.10 0.01 0.06 -0.04 2.12 2.05 3i20T1 VAL 31 HG13 0.21 0.05 0.07 -0.04 0.97 1.26 3i20T1 VAL 31 HG23 -0.04 -0.04 -0.18 -0.04 0.95 0.64 3i20T1 LEU 32 H 0.02 0.06 0.27 -0.55 8.37 8.17 3i20T1 LEU 32 HA 0.10 0.05 0.77 -0.75 4.35 4.51 3i20T1 LEU 32 HB2 0.06 0.32 -0.31 -0.04 1.64 1.66 3i20T1 LEU 32 HB3 0.10 -0.05 -0.32 -0.04 1.64 1.33 3i20T1 LEU 32 HG 0.03 0.03 -0.19 -0.04 1.64 1.47 3i20T1 LEU 32 HD13 0.06 0.02 -0.26 -0.04 0.93 0.70 3i20T1 LEU 32 HD23 0.08 -0.06 -0.26 -0.04 0.89 0.61 3i20T1 LYS 33 H -0.02 0.29 0.15 -0.55 8.42 8.28 3i20T1 LYS 33 HA 0.21 0.26 0.55 -0.75 4.32 4.58 3i20T1 LYS 33 HB2 -0.40 -0.02 0.12 -0.04 1.87 1.52 3i20T1 LYS 33 HB3 -0.12 -0.01 0.15 -0.04 1.79 1.76 3i20T1 LYS 33 HG2 -0.01 -0.03 -0.17 -0.04 1.46 1.20 3i20T1 LYS 33 HG3 -0.01 0.03 0.06 -0.04 1.46 1.50 3i20T1 LYS 33 HD2 -0.23 0.00 -0.07 -0.04 1.69 1.35 3i20T1 LYS 33 HD3 -0.18 0.01 -0.05 -0.04 1.68 1.41 3i20T1 LYS 33 HE2 -1.59 -0.00 -0.05 -0.04 2.99 1.31 3i20T1 LYS 33 HE3 -0.73 0.01 -0.04 -0.04 2.99 2.19 3i20T1 VAL 34 H 0.14 0.36 0.19 -0.55 8.24 8.38 3i20T1 VAL 34 HA 0.01 -0.01 1.17 -0.75 4.13 4.55 3i20T1 VAL 34 HB -0.00 -0.05 -0.09 -0.04 2.12 1.94 3i20T1 VAL 34 HG13 -0.00 0.05 -0.32 -0.04 0.97 0.66 3i20T1 VAL 34 HG23 0.03 -0.00 -0.10 -0.04 0.95 0.83 3i20T1 ALA 35 H 0.01 0.26 0.23 -0.55 8.40 8.35 3i20T1 ALA 35 HA 0.02 0.09 0.37 -0.75 4.34 4.07 3i20T1 ALA 35 HB3 0.01 -0.03 0.19 -0.04 1.41 1.53 3i20T1 LYS 36 H 0.02 -0.57 0.34 -0.55 8.42 7.65 3i20T1 LYS 36 HA 0.04 0.15 0.59 -0.75 4.32 4.34 3i20T1 LYS 36 HB2 0.04 -0.03 -0.21 -0.04 1.87 1.62 3i20T1 LYS 36 HB3 0.02 0.00 -0.06 -0.04 1.79 1.71 3i20T1 LYS 36 HG2 0.06 0.04 0.06 -0.04 1.46 1.58 3i20T1 LYS 36 HG3 0.04 0.01 -0.00 -0.04 1.46 1.47 3i20T1 LYS 36 HD2 0.01 -0.01 -0.00 -0.04 1.69 1.64 3i20T1 LYS 36 HD3 0.01 0.01 0.08 -0.04 1.68 1.74 3i20T1 LYS 36 HE2 0.01 -0.01 -0.14 -0.04 2.99 2.80 3i20T1 LYS 36 HE3 0.02 -0.01 -0.03 -0.04 2.99 2.93 3i20T1 ASP 37 H 0.01 -0.50 0.26 -0.55 8.40 7.62 3i20T1 ASP 37 HA 0.00 0.21 0.78 -0.75 4.63 4.87 3i20T1 ASP 37 HB2 0.00 -0.15 0.24 -0.04 2.71 2.76 3i20T1 ASP 37 HB3 0.00 0.10 0.10 -0.04 2.70 2.87 3i20T1 ALA 38 H 0.00 -0.05 0.12 -0.55 8.40 7.92 3i20T1 ALA 38 HA -0.01 0.01 0.20 -0.75 4.34 3.79 3i20T1 ALA 38 HB3 -0.00 0.02 -0.06 -0.04 1.41 1.33 3i20T1 THR 39 H -0.00 -0.18 0.18 -0.55 8.28 7.72 3i20T1 THR 39 HA -0.00 0.29 0.28 -0.75 4.39 4.21 3i20T1 THR 39 HB -0.00 -0.34 -0.06 -0.04 4.32 3.87 3i20T1 THR 39 HG23 -0.00 0.00 0.15 -0.04 1.22 1.33 3i20T1 LYS 40 H -0.00 0.08 0.13 -0.55 8.42 8.08 3i20T1 LYS 40 HA 0.00 0.14 0.35 -0.75 4.32 4.06 3i20T1 LYS 40 HB2 0.00 0.27 0.56 -0.04 1.87 2.66 3i20T1 LYS 40 HB3 0.01 0.05 0.17 -0.04 1.79 1.98 3i20T1 LYS 40 HG2 0.01 0.32 0.04 -0.04 1.46 1.80 3i20T1 LYS 40 HG3 0.01 -0.11 -0.00 -0.04 1.46 1.32 3i20T1 LYS 40 HD2 0.00 -0.02 -0.02 -0.04 1.69 1.61 3i20T1 LYS 40 HD3 0.00 0.02 0.10 -0.04 1.68 1.76 3i20T1 LYS 40 HE2 0.01 -0.29 0.13 -0.04 2.99 2.80 3i20T1 LYS 40 HE3 0.00 0.01 0.07 -0.04 2.99 3.03 3i20T1 ALA 41 H -0.00 0.69 -0.04 -0.55 8.40 8.50 3i20T1 ALA 41 HA -0.00 0.11 0.42 -0.75 4.34 4.12 3i20T1 ALA 41 HB3 -0.00 0.04 0.07 -0.04 1.41 1.48 3i20T1 GLU 42 H -0.01 0.02 -0.46 -0.55 8.60 7.61 3i20T1 GLU 42 HA -0.01 0.17 0.36 -0.75 4.29 4.05 3i20T1 GLU 42 HB2 -0.01 0.08 -0.17 -0.04 2.09 1.96 3i20T1 GLU 42 HB3 -0.01 -0.15 -0.26 -0.04 1.99 1.53 3i20T1 GLU 42 HG2 -0.01 0.01 -0.10 -0.04 2.34 2.19 3i20T1 GLU 42 HG3 -0.01 0.03 -0.06 -0.04 2.34 2.26 3i20T1 ILE 43 H -0.01 -0.03 -0.38 -0.55 8.25 7.27 3i20T1 ILE 43 HA -0.04 0.10 0.52 -0.75 4.18 4.01 3i20T1 ILE 43 HB -0.02 0.04 -0.01 -0.04 1.89 1.86 3i20T1 ILE 43 HG12 -0.00 0.07 -0.20 -0.04 1.49 1.32 3i20T1 ILE 43 HG13 -0.02 0.02 -0.10 -0.04 1.21 1.07 3i20T1 ILE 43 HG23 -0.01 0.01 0.10 -0.04 0.93 0.99 3i20T1 ILE 43 HD13 0.00 0.02 -0.07 -0.04 0.88 0.79 3i20T1 LYS 44 H -0.01 0.19 -0.50 -0.55 8.42 7.54 3i20T1 LYS 44 HA -0.01 0.12 0.51 -0.75 4.32 4.19 3i20T1 LYS 44 HB2 -0.00 0.03 -0.03 -0.04 1.87 1.83 3i20T1 LYS 44 HB3 -0.00 -0.00 0.16 -0.04 1.79 1.91 3i20T1 LYS 44 HG2 0.00 0.03 -0.22 -0.04 1.46 1.24 3i20T1 LYS 44 HG3 0.01 0.00 -0.08 -0.04 1.46 1.35 3i20T1 LYS 44 HD2 0.00 -0.08 -0.05 -0.04 1.69 1.52 3i20T1 LYS 44 HD3 0.00 -0.04 -0.02 -0.04 1.68 1.58 3i20T1 LYS 44 HE2 0.01 0.08 -0.00 -0.04 2.99 3.04 3i20T1 LYS 44 HE3 0.01 0.09 -0.08 -0.04 2.99 2.97 3i20T1 ALA 45 H -0.01 0.46 0.02 -0.55 8.40 8.32 3i20T1 ALA 45 HA -0.01 0.06 0.40 -0.75 4.34 4.04 3i20T1 ALA 45 HB3 -0.01 0.02 0.09 -0.04 1.41 1.46 3i20T1 ALA 46 H -0.04 0.24 -0.46 -0.55 8.40 7.59 3i20T1 ALA 46 HA -0.06 0.01 0.30 -0.75 4.34 3.83 3i20T1 ALA 46 HB3 -0.10 0.00 0.02 -0.04 1.41 1.29 3i20T1 VAL 47 H -0.09 0.25 -0.44 -0.55 8.24 7.41 3i20T1 VAL 47 HA -0.30 -0.00 0.18 -0.75 4.13 3.25 3i20T1 VAL 47 HB -0.02 0.09 -0.09 -0.04 2.12 2.05 3i20T1 VAL 47 HG13 0.04 -0.05 -0.10 -0.04 0.97 0.82 3i20T1 VAL 47 HG23 -0.12 0.05 -0.02 -0.04 0.95 0.82 3i20T1 GLN 48 H -0.02 0.24 -0.54 -0.55 8.47 7.60 3i20T1 GLN 48 HA 0.03 0.08 0.50 -0.75 4.36 4.22 3i20T1 GLN 48 HB2 0.00 -0.04 0.24 -0.04 2.15 2.31 3i20T1 GLN 48 HB3 0.01 -0.06 0.02 -0.04 2.02 1.95 3i20T1 GLN 48 HG2 0.00 0.32 -0.23 -0.04 2.40 2.44 3i20T1 GLN 48 HG3 0.00 -0.18 -0.16 -0.04 2.39 2.01 3i20T1 GLN 48 HE21 0.01 0.18 0.11 -0.04 6.97 7.24 3i20T1 GLN 48 HE22 0.01 -0.16 -0.03 -0.04 7.69 7.47 3i20T1 LYS 49 H 0.00 0.26 0.10 -0.55 8.42 8.23 3i20T1 LYS 49 HA 0.03 -0.03 0.47 -0.75 4.32 4.03 3i20T1 LYS 49 HB2 0.01 -0.15 0.26 -0.04 1.87 1.94 3i20T1 LYS 49 HB3 0.02 -0.06 0.13 -0.04 1.79 1.83 3i20T1 LYS 49 HG2 -0.00 0.24 0.15 -0.04 1.46 1.81 3i20T1 LYS 49 HG3 0.00 -0.08 0.07 -0.04 1.46 1.41 3i20T1 LYS 49 HD2 0.01 -0.04 0.04 -0.04 1.69 1.65 3i20T1 LYS 49 HD3 0.01 0.03 0.03 -0.04 1.68 1.71 3i20T1 LYS 49 HE2 0.01 0.01 -0.01 -0.04 2.99 2.96 3i20T1 LYS 49 HE3 0.00 0.04 0.09 -0.04 2.99 3.08 3i20T1 LEU 50 H 0.02 0.00 0.11 -0.55 8.37 7.95 3i20T1 LEU 50 HA 0.12 -0.05 0.40 -0.75 4.35 4.07 3i20T1 LEU 50 HB2 -0.04 0.12 0.01 -0.04 1.64 1.69 3i20T1 LEU 50 HB3 0.21 -0.07 0.10 -0.04 1.64 1.84 3i20T1 LEU 50 HG 0.05 -0.06 0.10 -0.04 1.64 1.69 3i20T1 LEU 50 HD13 -0.02 0.02 0.19 -0.04 0.93 1.09 3i20T1 LEU 50 HD23 0.02 -0.00 0.07 -0.04 0.89 0.94 3i20T1 PHE 51 H 0.34 0.01 0.12 -0.55 8.34 8.26 3i20T1 PHE 51 HA 0.01 -0.09 0.34 -0.75 4.62 4.13 3i20T1 PHE 51 HB2 0.01 0.50 -0.02 -0.04 3.15 3.59 3i20T1 PHE 51 HB3 0.01 -0.09 0.04 -0.04 3.06 2.98 3i20T1 PHE 51 HD2 0.01 -0.08 -0.12 -0.04 7.28 7.05 3i20T1 PHE 51 HE2 0.01 -0.04 -0.10 -0.04 7.38 7.21 3i20T1 PHE 51 HZ 0.01 -0.03 -0.12 -0.04 7.32 7.13 3i20T1 GLU 52 H 0.13 0.75 -0.75 -0.55 8.60 8.18 3i20T1 GLU 52 HA 0.06 0.27 0.46 -0.75 4.29 4.33 3i20T1 GLU 52 HB2 0.03 -0.08 0.13 -0.04 2.09 2.13 3i20T1 GLU 52 HB3 0.05 -0.04 -0.02 -0.04 1.99 1.93 3i20T1 GLU 52 HG2 0.03 0.14 -0.64 -0.04 2.34 1.83 3i20T1 GLU 52 HG3 0.02 -0.06 0.14 -0.04 2.34 2.40 3i20T1 VAL 53 H 0.08 0.42 0.05 -0.55 8.24 8.25 3i20T1 VAL 53 HA 0.04 0.13 0.81 -0.75 4.13 4.35 3i20T1 VAL 53 HB 0.05 -0.36 0.17 -0.04 2.12 1.94 3i20T1 VAL 53 HG13 0.05 0.09 -0.05 -0.04 0.97 1.02 3i20T1 VAL 53 HG23 0.12 0.03 -0.21 -0.04 0.95 0.85 3i20T1 GLU 54 H 0.04 -0.03 0.09 -0.55 8.60 8.15 3i20T1 GLU 54 HA 0.03 0.32 0.78 -0.75 4.29 4.67 3i20T1 GLU 54 HB2 0.02 -0.08 0.07 -0.04 2.09 2.06 3i20T1 GLU 54 HB3 0.02 -0.03 -0.07 -0.04 1.99 1.86 3i20T1 GLU 54 HG2 0.02 0.08 -0.13 -0.04 2.34 2.27 3i20T1 GLU 54 HG3 0.02 -0.04 -0.03 -0.04 2.34 2.24 3i20T1 VAL 55 H 0.03 -0.17 0.12 -0.55 8.24 7.67 3i20T1 VAL 55 HA 0.03 0.17 0.48 -0.75 4.13 4.06 3i20T1 VAL 55 HB 0.02 0.39 0.18 -0.04 2.12 2.67 3i20T1 VAL 55 HG13 0.02 0.00 -0.22 -0.04 0.97 0.73 3i20T1 VAL 55 HG23 0.03 -0.00 -0.34 -0.04 0.95 0.60 3i20T1 GLU 56 H 0.02 0.27 0.19 -0.55 8.60 8.54 3i20T1 GLU 56 HA 0.01 0.06 0.48 -0.75 4.29 4.09 3i20T1 GLU 56 HB2 0.01 -0.06 0.02 -0.04 2.09 2.02 3i20T1 GLU 56 HB3 0.02 0.03 0.03 -0.04 1.99 2.02 3i20T1 GLU 56 HG2 0.01 0.05 -0.28 -0.04 2.34 2.08 3i20T1 GLU 56 HG3 0.01 -0.00 -0.05 -0.04 2.34 2.26 3i20T1 VAL 57 H 0.02 0.42 0.13 -0.55 8.24 8.26 3i20T1 VAL 57 HA 0.01 0.02 0.36 -0.75 4.13 3.77 3i20T1 VAL 57 HB 0.01 0.18 0.12 -0.04 2.12 2.38 3i20T1 VAL 57 HG13 0.01 -0.04 -0.23 -0.04 0.97 0.67 3i20T1 VAL 57 HG23 0.01 -0.02 -0.14 -0.04 0.95 0.76 3i20T1 VAL 58 H 0.02 0.09 0.13 -0.55 8.24 7.93 3i20T1 VAL 58 HA 0.05 0.37 1.16 -0.75 4.13 4.96 3i20T1 VAL 58 HB 0.03 0.01 -0.04 -0.04 2.12 2.08 3i20T1 VAL 58 HG13 0.01 -0.03 0.03 -0.04 0.97 0.94 3i20T1 VAL 58 HG23 0.04 0.04 -0.13 -0.04 0.95 0.85 3i20T1 ASN 59 H 0.09 0.61 0.29 -0.55 8.53 8.97 3i20T1 ASN 59 HA 0.04 0.06 0.89 -0.75 4.76 4.99 3i20T1 ASN 59 HB2 0.12 0.02 0.15 -0.04 2.88 3.13 3i20T1 ASN 59 HB3 0.06 0.00 -0.04 -0.04 2.79 2.78 3i20T1 ASN 59 HD21 -0.01 -0.02 -0.08 -0.04 7.03 6.88 3i20T1 ASN 59 HD22 -0.01 -0.02 -0.06 -0.04 7.74 7.61 3i20T1 THR 60 H 0.02 0.07 0.13 -0.55 8.28 7.96 3i20T1 THR 60 HA 0.02 0.42 1.05 -0.75 4.39 5.12 3i20T1 THR 60 HB -0.02 0.01 0.11 -0.04 4.32 4.38 3i20T1 THR 60 HG23 0.01 -0.00 -0.04 -0.04 1.22 1.14 3i20T1 LEU 61 H -0.07 0.34 0.30 -0.55 8.37 8.39 3i20T1 LEU 61 HA -0.06 0.09 0.41 -0.75 4.35 4.03 3i20T1 LEU 61 HB2 -0.07 0.01 0.12 -0.04 1.64 1.65 3i20T1 LEU 61 HB3 -0.01 0.14 -0.16 -0.04 1.64 1.58 3i20T1 LEU 61 HG -0.13 -0.08 -0.12 -0.04 1.64 1.27 3i20T1 LEU 61 HD13 -0.26 0.00 -0.47 -0.04 0.93 0.16 3i20T1 LEU 61 HD23 0.04 0.01 -0.12 -0.04 0.89 0.78 3i20T1 VAL 62 H -0.13 0.18 0.16 -0.55 8.24 7.91 3i20T1 VAL 62 HA -0.26 0.34 1.06 -0.75 4.13 4.52 3i20T1 VAL 62 HB -0.12 -0.05 0.10 -0.04 2.12 2.02 3i20T1 VAL 62 HG13 -0.13 0.01 -0.15 -0.04 0.97 0.66 3i20T1 VAL 62 HG23 -0.07 -0.00 -0.07 -0.04 0.95 0.76 3i20T1 VAL 63 H -0.70 0.59 0.29 -0.55 8.24 7.87 3i20T1 VAL 63 HA -0.37 0.14 0.89 -0.75 4.13 4.04 3i20T1 VAL 63 HB -1.85 -0.07 0.07 -0.04 2.12 0.22 3i20T1 VAL 63 HG13 -0.19 0.03 -0.16 -0.04 0.97 0.61 3i20T1 VAL 63 HG23 -1.30 0.00 -0.17 -0.04 0.95 -0.56 3i20T1 LYS 64 H -0.15 0.14 0.13 -0.55 8.42 7.99 3i20T1 LYS 64 HA -0.07 0.09 0.78 -0.75 4.32 4.36 3i20T1 LYS 64 HB2 -0.06 -0.03 0.11 -0.04 1.87 1.85 3i20T1 LYS 64 HB3 -0.02 0.09 -0.12 -0.04 1.79 1.70 3i20T1 LYS 64 HG2 -0.03 0.00 -0.01 -0.04 1.46 1.38 3i20T1 LYS 64 HG3 -0.03 0.02 0.03 -0.04 1.46 1.44 3i20T1 LYS 64 HD2 -0.05 0.01 -0.07 -0.04 1.69 1.53 3i20T1 LYS 64 HD3 -0.09 -0.02 -0.33 -0.04 1.68 1.20 3i20T1 LYS 64 HE2 -0.09 -0.04 -0.00 -0.04 2.99 2.82 3i20T1 LYS 64 HE3 -0.05 0.00 -0.02 -0.04 2.99 2.88 3i20T1 GLY 65 H 0.02 0.11 0.06 -0.55 8.43 8.08 3i20T1 GLY 65 HA2 0.10 -0.05 0.48 -0.51 4.01 4.03 3i20T1 GLY 65 HA3 0.07 0.26 0.16 -0.51 4.01 4.00 3i20T1 LYS 66 H 0.07 0.07 0.19 -0.55 8.42 8.19 3i20T1 LYS 66 HA 0.03 0.08 0.53 -0.75 4.32 4.21 3i20T1 LYS 66 HB2 0.04 -0.06 -0.02 -0.04 1.87 1.80 3i20T1 LYS 66 HB3 0.03 0.05 0.11 -0.04 1.79 1.94 3i20T1 LYS 66 HG2 0.04 0.06 0.08 -0.04 1.46 1.60 3i20T1 LYS 66 HG3 0.07 -0.03 0.12 -0.04 1.46 1.58 3i20T1 LYS 66 HD2 0.04 -0.03 0.01 -0.04 1.69 1.67 3i20T1 LYS 66 HD3 0.03 0.03 0.03 -0.04 1.68 1.73 3i20T1 LYS 66 HE2 0.04 0.02 0.02 -0.04 2.99 3.03 3i20T1 LYS 66 HE3 0.07 -0.01 0.02 -0.04 2.99 3.03 3i20T1 VAL 67 H 0.03 0.24 0.25 -0.55 8.24 8.20 3i20T1 VAL 67 HA 0.03 0.16 1.02 -0.75 4.13 4.58 3i20T1 VAL 67 HB 0.03 0.08 0.06 -0.04 2.12 2.25 3i20T1 VAL 67 HG13 0.02 0.01 -0.07 -0.04 0.97 0.88 3i20T1 VAL 67 HG23 0.02 -0.00 -0.20 -0.04 0.95 0.74 3i20T1 LYS 68 H 0.04 0.42 0.12 -0.55 8.42 8.44 3i20T1 LYS 68 HA 0.03 0.14 0.52 -0.75 4.32 4.25 3i20T1 LYS 68 HB2 0.01 0.04 0.15 -0.04 1.87 2.02 3i20T1 LYS 68 HB3 0.02 0.17 0.09 -0.04 1.79 2.03 3i20T1 LYS 68 HG2 0.01 -0.11 -0.02 -0.04 1.46 1.30 3i20T1 LYS 68 HG3 0.00 0.03 -0.02 -0.04 1.46 1.43 3i20T1 LYS 68 HD2 0.02 0.12 -0.35 -0.04 1.69 1.44 3i20T1 LYS 68 HD3 0.02 -0.04 -0.57 -0.04 1.68 1.06 3i20T1 LYS 68 HE2 0.03 -0.01 -0.16 -0.04 2.99 2.81 3i20T1 LYS 68 HE3 0.01 -0.02 -0.11 -0.04 2.99 2.83 3i20T1 ARG 69 H -0.01 0.04 0.09 -0.55 8.46 8.03 3i20T1 ARG 69 HA -0.04 0.08 0.19 -0.75 4.34 3.82 3i20T1 ARG 69 HB2 -0.12 -0.02 0.12 -0.04 1.90 1.84 3i20T1 ARG 69 HB3 -0.41 -0.12 0.20 -0.04 1.80 1.43 3i20T1 ARG 69 HG2 -0.08 0.03 0.07 -0.04 1.67 1.65 3i20T1 ARG 69 HG3 -0.17 0.01 0.06 -0.04 1.67 1.53 3i20T1 ARG 69 HD2 -0.07 0.20 0.00 -0.04 3.22 3.31 3i20T1 ARG 69 HD3 -0.06 0.02 0.02 -0.04 3.22 3.15 3i20T1 HIS 70 H -0.35 -0.02 0.10 -0.55 8.41 7.60 3i20T1 HIS 70 HA 0.00 -0.04 0.28 -0.75 4.63 4.12 3i20T1 HIS 70 HB2 0.00 0.57 -0.64 -0.04 3.26 3.15 3i20T1 HIS 70 HB3 0.00 -0.38 0.11 -0.04 3.20 2.89 3i20T1 HIS 70 HD2 0.00 0.01 0.00 -0.04 6.97 6.94 3i20T1 HIS 70 HE1 0.01 0.02 -0.19 -0.04 7.75 7.55 3i20T1 GLY 71 H 0.14 -0.22 0.17 -0.55 8.43 7.97 3i20T1 GLY 71 HA2 0.04 0.28 0.91 -0.51 4.01 4.73 3i20T1 GLY 71 HA3 0.04 -0.07 0.33 -0.51 4.01 3.80 3i20T1 GLN 72 H 0.03 0.03 0.22 -0.55 8.47 8.20 3i20T1 GLN 72 HA 0.01 0.22 0.89 -0.75 4.36 4.72 3i20T1 GLN 72 HB2 0.00 -0.09 0.15 -0.04 2.15 2.18 3i20T1 GLN 72 HB3 -0.00 0.03 0.05 -0.04 2.02 2.06 3i20T1 GLN 72 HG2 0.01 0.08 0.07 -0.04 2.40 2.51 3i20T1 GLN 72 HG3 0.01 -0.05 0.05 -0.04 2.39 2.36 3i20T1 GLN 72 HE21 -0.00 0.01 0.01 -0.04 6.97 6.95 3i20T1 GLN 72 HE22 -0.00 -0.04 0.03 -0.04 7.69 7.64 3i20T1 ARG 73 H 0.02 -0.28 0.08 -0.55 8.46 7.74 3i20T1 ARG 73 HA -0.06 0.20 0.53 -0.75 4.34 4.26 3i20T1 ARG 73 HB2 -0.27 -0.12 0.06 -0.04 1.90 1.53 3i20T1 ARG 73 HB3 -0.43 0.02 0.10 -0.04 1.80 1.44 3i20T1 ARG 73 HG2 -0.07 -0.06 -0.06 -0.04 1.67 1.44 3i20T1 ARG 73 HG3 -0.13 -0.01 0.03 -0.04 1.67 1.52 3i20T1 ARG 73 HD2 -0.09 0.06 -0.01 -0.04 3.22 3.14 3i20T1 ARG 73 HD3 -0.09 0.00 -0.00 -0.04 3.22 3.10 3i20T1 ILE 74 H -0.13 0.18 0.11 -0.55 8.25 7.87 3i20T1 ILE 74 HA 0.18 0.39 0.70 -0.75 4.18 4.70 3i20T1 ILE 74 HB 0.01 -0.07 -0.15 -0.04 1.89 1.64 3i20T1 ILE 74 HG12 0.05 0.08 0.05 -0.04 1.49 1.63 3i20T1 ILE 74 HG13 0.05 0.26 -0.10 -0.04 1.21 1.38 3i20T1 ILE 74 HG23 0.03 -0.01 -0.30 -0.04 0.93 0.61 3i20T1 ILE 74 HD13 0.02 -0.03 -0.09 -0.04 0.88 0.74 3i20T1 GLY 75 H 0.20 0.25 -0.14 -0.55 8.43 8.20 3i20T1 GLY 75 HA2 0.12 0.20 0.86 -0.51 4.01 4.67 3i20T1 GLY 75 HA3 0.15 -0.02 0.22 -0.51 4.01 3.85 3i20T1 ARG 76 H 0.05 0.22 0.14 -0.55 8.46 8.32 3i20T1 ARG 76 HA 0.04 0.18 0.93 -0.75 4.34 4.74 3i20T1 ARG 76 HB2 0.03 -0.05 -0.13 -0.04 1.90 1.70 3i20T1 ARG 76 HB3 0.03 -0.04 0.01 -0.04 1.80 1.76 3i20T1 ARG 76 HG2 0.04 0.29 -0.04 -0.04 1.67 1.91 3i20T1 ARG 76 HG3 0.03 0.01 -0.10 -0.04 1.67 1.58 3i20T1 ARG 76 HD2 0.02 -0.06 -0.06 -0.04 3.22 3.08 3i20T1 ARG 76 HD3 0.02 -0.07 -0.05 -0.04 3.22 3.08 3i20T1 ARG 77 H 0.04 0.63 0.16 -0.55 8.46 8.73 3i20T1 ARG 77 HA 0.04 0.07 0.77 -0.75 4.34 4.47 3i20T1 ARG 77 HB2 0.07 -0.00 0.11 -0.04 1.90 2.04 3i20T1 ARG 77 HB3 0.07 -0.02 0.12 -0.04 1.80 1.94 3i20T1 ARG 77 HG2 0.03 -0.02 0.02 -0.04 1.67 1.67 3i20T1 ARG 77 HG3 0.03 -0.05 -0.09 -0.04 1.67 1.52 3i20T1 ARG 77 HD2 0.04 0.07 -0.08 -0.04 3.22 3.21 3i20T1 ARG 77 HD3 0.06 -0.04 0.03 -0.04 3.22 3.23 3i20T1 SER 78 H 0.06 0.04 0.13 -0.55 8.46 8.15 3i20T1 SER 78 HA 0.06 0.12 0.44 -0.75 4.49 4.36 3i20T1 SER 78 HB2 0.08 -0.01 0.07 -0.04 3.95 4.04 3i20T1 SER 78 HB3 0.08 0.05 0.20 -0.04 3.93 4.21 3i20T1 ASP 79 H 0.09 0.13 0.23 -0.55 8.40 8.30 3i20T1 ASP 79 HA 0.10 0.28 0.96 -0.75 4.63 5.22 3i20T1 ASP 79 HB2 0.03 -0.06 0.13 -0.04 2.71 2.77 3i20T1 ASP 79 HB3 -0.03 0.05 0.08 -0.04 2.70 2.77 3i20T1 TRP 80 H -0.27 0.37 0.31 -0.55 7.97 7.83 3i20T1 TRP 80 HA -0.03 0.19 0.72 -0.75 4.62 4.75 3i20T1 TRP 80 HB2 -0.05 0.01 0.16 -0.04 3.23 3.31 3i20T1 TRP 80 HB3 -0.03 0.07 -0.12 -0.04 3.23 3.11 3i20T1 TRP 80 HD1 -0.03 0.03 -0.36 -0.04 7.22 6.83 3i20T1 TRP 80 HE1 -0.03 0.01 -0.13 -0.04 10.20 10.01 3i20T1 TRP 80 HE3 -0.12 0.50 -0.08 -0.04 7.59 7.86 3i20T1 TRP 80 HZ2 -0.12 -0.00 -0.08 -0.04 7.44 7.20 3i20T1 TRP 80 HZ3 -0.32 -0.11 -0.08 -0.04 7.13 6.58 3i20T1 TRP 80 HH2 -0.63 -0.03 -0.08 -0.04 7.19 6.41 3i20T1 LYS 81 H 0.26 0.28 0.23 -0.55 8.42 8.63 3i20T1 LYS 81 HA -0.13 0.26 1.10 -0.75 4.32 4.79 3i20T1 LYS 81 HB2 0.06 0.24 0.08 -0.04 1.87 2.21 3i20T1 LYS 81 HB3 0.03 0.02 -0.03 -0.04 1.79 1.77 3i20T1 LYS 81 HG2 -0.04 -0.02 -0.02 -0.04 1.46 1.34 3i20T1 LYS 81 HG3 -0.02 -0.02 -0.12 -0.04 1.46 1.26 3i20T1 LYS 81 HD2 0.01 -0.05 -0.49 -0.04 1.69 1.11 3i20T1 LYS 81 HD3 0.01 -0.02 -0.19 -0.04 1.68 1.43 3i20T1 LYS 81 HE2 -0.00 -0.09 -0.19 -0.04 2.99 2.67 3i20T1 LYS 81 HE3 -0.01 -0.06 -0.09 -0.04 2.99 2.78 3i20T1 LYS 82 H -0.18 0.69 0.40 -0.55 8.42 8.77 3i20T1 LYS 82 HA 0.15 0.08 0.73 -0.75 4.32 4.53 3i20T1 LYS 82 HB2 -0.40 0.04 -0.03 -0.04 1.87 1.43 3i20T1 LYS 82 HB3 -0.28 0.05 -0.09 -0.04 1.79 1.43 3i20T1 LYS 82 HG2 -0.40 -0.11 -0.03 -0.04 1.46 0.88 3i20T1 LYS 82 HG3 0.00 0.01 -0.03 -0.04 1.46 1.41 3i20T1 LYS 82 HD2 -0.43 0.01 -0.13 -0.04 1.69 1.10 3i20T1 LYS 82 HD3 -0.27 0.03 -0.11 -0.04 1.68 1.29 3i20T1 LYS 82 HE2 -0.08 -0.01 -0.06 -0.04 2.99 2.80 3i20T1 LYS 82 HE3 -0.03 0.01 -0.07 -0.04 2.99 2.86 3i20T1 ALA 83 H -0.11 -0.15 0.11 -0.55 8.40 7.72 3i20T1 ALA 83 HA -0.00 0.27 1.00 -0.75 4.34 4.85 3i20T1 ALA 83 HB3 0.02 -0.07 0.13 -0.04 1.41 1.46 3i20T1 TYR 84 H -0.08 -0.20 0.21 -0.55 8.29 7.67 3i20T1 TYR 84 HA 0.05 -0.07 0.27 -0.75 4.56 4.05 3i20T1 TYR 84 HB2 0.02 0.45 -0.07 -0.04 3.06 3.42 3i20T1 TYR 84 HB3 0.02 -0.02 0.06 -0.04 2.98 2.99 3i20T1 TYR 84 HD2 0.02 0.04 -0.11 -0.04 7.15 7.07 3i20T1 TYR 84 HE2 0.03 0.02 -0.10 -0.04 6.85 6.76 3i20T1 VAL 85 H 0.16 -0.19 0.19 -0.55 8.24 7.85 3i20T1 VAL 85 HA 0.08 0.30 0.99 -0.75 4.13 4.74 3i20T1 VAL 85 HB 0.09 -0.06 0.17 -0.04 2.12 2.28 3i20T1 VAL 85 HG13 0.06 0.00 -0.25 -0.04 0.97 0.73 3i20T1 VAL 85 HG23 0.06 -0.02 -0.25 -0.04 0.95 0.69 3i20T1 THR 86 H 0.08 -0.28 0.33 -0.55 8.28 7.85 3i20T1 THR 86 HA 0.04 -0.24 0.62 -0.75 4.39 4.06 3i20T1 THR 86 HB 0.02 0.01 0.07 -0.04 4.32 4.38 3i20T1 THR 86 HG23 0.02 0.02 -0.23 -0.04 1.22 0.99 3i20T1 LEU 87 H 0.03 0.13 0.16 -0.55 8.37 8.15 3i20T1 LEU 87 HA 0.03 0.01 1.04 -0.75 4.35 4.68 3i20T1 LEU 87 HB2 0.04 0.05 0.10 -0.04 1.64 1.78 3i20T1 LEU 87 HB3 0.04 -0.04 0.01 -0.04 1.64 1.61 3i20T1 LEU 87 HG 0.06 -0.17 -0.23 -0.04 1.64 1.26 3i20T1 LEU 87 HD13 0.06 0.04 -0.08 -0.04 0.93 0.91 3i20T1 LEU 87 HD23 0.07 0.07 -0.21 -0.04 0.89 0.78 3i20T1 LYS 88 H 0.02 0.06 0.06 -0.55 8.42 8.01 3i20T1 LYS 88 HA 0.01 0.08 0.26 -0.75 4.32 3.93 3i20T1 LYS 88 HB2 0.02 -0.11 0.02 -0.04 1.87 1.76 3i20T1 LYS 88 HB3 0.01 0.03 0.01 -0.04 1.79 1.80 3i20T1 LYS 88 HG2 0.01 0.07 -0.23 -0.04 1.46 1.28 3i20T1 LYS 88 HG3 0.01 0.05 -0.07 -0.04 1.46 1.42 3i20T1 LYS 88 HD2 0.01 -0.01 -0.06 -0.04 1.69 1.60 3i20T1 LYS 88 HD3 0.01 -0.04 0.02 -0.04 1.68 1.62 3i20T1 LYS 88 HE2 0.01 0.12 -0.04 -0.04 2.99 3.04 3i20T1 LYS 88 HE3 0.01 -0.00 -0.03 -0.04 2.99 2.93 3i20T1 GLU 89 H 0.01 -0.01 -0.06 -0.55 8.60 7.99 3i20T1 GLU 89 HA 0.01 0.15 0.68 -0.75 4.29 4.38 3i20T1 GLU 89 HB2 0.01 -0.09 -0.07 -0.04 2.09 1.90 3i20T1 GLU 89 HB3 0.01 0.01 -0.02 -0.04 1.99 1.95 3i20T1 GLU 89 HG2 0.01 0.23 -0.01 -0.04 2.34 2.53 3i20T1 GLU 89 HG3 0.01 -0.03 -0.02 -0.04 2.34 2.25 3i20T1 GLY 90 H 0.01 0.12 0.09 -0.55 8.43 8.10 3i20T1 GLY 90 HA2 0.01 0.14 0.62 -0.51 4.01 4.27 3i20T1 GLY 90 HA3 0.01 0.03 0.39 -0.51 4.01 3.92 3i20T1 GLN 91 H 0.01 0.47 0.26 -0.55 8.47 8.66 3i20T1 GLN 91 HA 0.02 -0.06 0.56 -0.75 4.36 4.13 3i20T1 GLN 91 HB2 0.01 0.06 0.19 -0.04 2.15 2.37 3i20T1 GLN 91 HB3 0.02 0.03 -0.03 -0.04 2.02 1.99 3i20T1 GLN 91 HG2 0.03 -0.14 0.04 -0.04 2.40 2.29 3i20T1 GLN 91 HG3 0.02 0.20 0.05 -0.04 2.39 2.62 3i20T1 GLN 91 HE21 0.02 0.14 0.06 -0.04 6.97 7.15 3i20T1 GLN 91 HE22 0.02 0.07 0.08 -0.04 7.69 7.82 3i20T1 ASN 92 H 0.02 0.03 0.07 -0.55 8.53 8.10 3i20T1 ASN 92 HA 0.00 0.25 0.98 -0.75 4.76 5.24 3i20T1 ASN 92 HB2 0.01 -0.02 0.19 -0.04 2.88 3.01 3i20T1 ASN 92 HB3 -0.00 0.03 0.05 -0.04 2.79 2.83 3i20T1 ASN 92 HD21 0.00 -0.03 -0.04 -0.04 7.03 6.92 3i20T1 ASN 92 HD22 0.00 0.00 -0.01 -0.04 7.74 7.70 3i20T1 LEU 93 H -0.01 0.23 0.07 -0.55 8.37 8.11 3i20T1 LEU 93 HA -0.04 0.21 0.53 -0.75 4.35 4.30 3i20T1 LEU 93 HB2 -0.05 0.09 0.11 -0.04 1.64 1.75 3i20T1 LEU 93 HB3 -0.13 0.02 0.07 -0.04 1.64 1.57 3i20T1 LEU 93 HG -0.07 0.02 0.01 -0.04 1.64 1.55 3i20T1 LEU 93 HD13 -0.08 0.00 0.01 -0.04 0.93 0.83 3i20T1 LEU 93 HD23 -0.03 0.01 -0.14 -0.04 0.89 0.70