============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 7 rings ring int. center anis. iso. HIS 15 0.900 84.876 2.205 27.563 -99.200 -91.000 PHE 51 1.000 94.762 -0.473 40.899 -99.200 -91.000 HIS 70 0.900 78.716 -17.199 8.800 -99.200 -91.000 TRP 80 1.040 81.354 -3.992 29.056 -99.200 -91.000 TRP6 80 1.020 81.928 -6.248 28.673 -99.200 -91.000 TYR 84 0.840 81.799 7.700 33.656 -99.200 -91.000 PHE 95 1.000 96.112 8.320 36.071 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2j28T1 MET 1 HA -0.00 -0.10 0.19 -0.75 4.52 3.85 2j28T1 MET 1 HB2 -0.01 -0.01 0.02 -0.04 2.15 2.11 2j28T1 MET 1 HB3 -0.01 0.02 -0.01 -0.04 2.03 1.99 2j28T1 MET 1 HG2 -0.00 -0.02 0.04 -0.04 2.63 2.61 2j28T1 MET 1 HG3 -0.00 -0.01 0.03 -0.04 2.56 2.53 2j28T1 MET 1 HE3 -0.00 -0.00 0.01 -0.04 2.10 2.06 2j28T1 ILE 2 H -0.01 0.04 0.05 -0.55 8.25 7.79 2j28T1 ILE 2 HA -0.01 0.00 0.44 -0.75 4.18 3.86 2j28T1 ILE 2 HB -0.01 -0.01 0.12 -0.04 1.89 1.94 2j28T1 ILE 2 HG12 -0.01 0.18 -0.23 -0.04 1.49 1.38 2j28T1 ILE 2 HG13 -0.01 -0.05 0.07 -0.04 1.21 1.19 2j28T1 ILE 2 HG23 -0.01 -0.01 -0.09 -0.04 0.93 0.78 2j28T1 ILE 2 HD13 -0.01 -0.01 -0.02 -0.04 0.88 0.80 2j28T1 ARG 3 H -0.01 0.06 0.17 -0.55 8.46 8.12 2j28T1 ARG 3 HA -0.01 0.07 0.50 -0.75 4.34 4.15 2j28T1 ARG 3 HB2 -0.01 -0.05 0.13 -0.04 1.90 1.92 2j28T1 ARG 3 HB3 -0.01 0.03 -0.02 -0.04 1.80 1.76 2j28T1 ARG 3 HG2 -0.01 -0.07 0.17 -0.04 1.67 1.73 2j28T1 ARG 3 HG3 -0.01 -0.02 0.05 -0.04 1.67 1.65 2j28T1 ARG 3 HD2 -0.01 -0.05 -0.00 -0.04 3.22 3.12 2j28T1 ARG 3 HD3 -0.01 -0.01 -0.01 -0.04 3.22 3.15 2j28T1 GLU 4 H -0.01 0.20 0.18 -0.55 8.60 8.42 2j28T1 GLU 4 HA -0.01 0.06 0.49 -0.75 4.29 4.08 2j28T1 GLU 4 HB2 -0.01 0.05 0.17 -0.04 2.09 2.27 2j28T1 GLU 4 HB3 -0.01 -0.03 0.22 -0.04 1.99 2.13 2j28T1 GLU 4 HG2 -0.01 -0.02 0.02 -0.04 2.34 2.29 2j28T1 GLU 4 HG3 -0.02 -0.02 -0.06 -0.04 2.34 2.20 2j28T1 GLU 5 H -0.01 0.51 0.35 -0.55 8.60 8.90 2j28T1 GLU 5 HA -0.02 0.16 0.68 -0.75 4.29 4.36 2j28T1 GLU 5 HB2 -0.01 0.10 -0.05 -0.04 2.09 2.08 2j28T1 GLU 5 HB3 -0.02 -0.04 -0.16 -0.04 1.99 1.73 2j28T1 GLU 5 HG2 -0.01 -0.00 -0.07 -0.04 2.34 2.21 2j28T1 GLU 5 HG3 -0.02 0.04 -0.00 -0.04 2.34 2.32 2j28T1 ARG 6 H -0.03 0.26 -0.08 -0.55 8.46 8.06 2j28T1 ARG 6 HA -0.03 0.09 0.56 -0.75 4.34 4.21 2j28T1 ARG 6 HB2 -0.04 0.03 0.03 -0.04 1.90 1.88 2j28T1 ARG 6 HB3 -0.04 0.00 -0.24 -0.04 1.80 1.48 2j28T1 ARG 6 HG2 -0.05 0.42 0.07 -0.04 1.67 2.07 2j28T1 ARG 6 HG3 -0.04 -0.21 0.03 -0.04 1.67 1.41 2j28T1 ARG 6 HD2 -0.03 0.01 0.01 -0.04 3.22 3.17 2j28T1 ARG 6 HD3 -0.03 -0.03 -0.02 -0.04 3.22 3.10 2j28T1 LEU 7 H -0.02 0.51 -0.33 -0.55 8.37 7.97 2j28T1 LEU 7 HA -0.02 0.03 0.19 -0.75 4.35 3.79 2j28T1 LEU 7 HB2 -0.02 -0.05 0.06 -0.04 1.64 1.60 2j28T1 LEU 7 HB3 -0.01 0.03 -0.06 -0.04 1.64 1.56 2j28T1 LEU 7 HG -0.01 -0.01 0.02 -0.04 1.64 1.60 2j28T1 LEU 7 HD13 -0.01 -0.01 -0.01 -0.04 0.93 0.87 2j28T1 LEU 7 HD23 -0.01 -0.02 0.05 -0.04 0.89 0.87 2j28T1 LEU 8 H -0.03 -0.09 -0.53 -0.55 8.37 7.17 2j28T1 LEU 8 HA -0.04 0.28 0.91 -0.75 4.35 4.74 2j28T1 LEU 8 HB2 -0.03 0.01 -0.03 -0.04 1.64 1.54 2j28T1 LEU 8 HB3 -0.04 -0.10 0.08 -0.04 1.64 1.54 2j28T1 LEU 8 HG -0.07 0.01 -0.42 -0.04 1.64 1.12 2j28T1 LEU 8 HD13 -0.08 0.02 -0.03 -0.04 0.93 0.80 2j28T1 LEU 8 HD23 -0.05 -0.01 -0.05 -0.04 0.89 0.75 2j28T1 LYS 9 H -0.05 0.01 -0.02 -0.55 8.42 7.81 2j28T1 LYS 9 HA -0.08 0.10 0.49 -0.75 4.32 4.09 2j28T1 LYS 9 HB2 -0.05 -0.04 0.09 -0.04 1.87 1.83 2j28T1 LYS 9 HB3 -0.05 -0.03 0.20 -0.04 1.79 1.87 2j28T1 LYS 9 HG2 -0.07 0.08 -0.04 -0.04 1.46 1.39 2j28T1 LYS 9 HG3 -0.07 0.03 -0.04 -0.04 1.46 1.34 2j28T1 LYS 9 HD2 -0.05 -0.03 0.00 -0.04 1.69 1.58 2j28T1 LYS 9 HD3 -0.05 -0.03 0.03 -0.04 1.68 1.59 2j28T1 LYS 9 HE2 -0.06 0.03 -0.01 -0.04 2.99 2.91 2j28T1 LYS 9 HE3 -0.05 0.01 -0.01 -0.04 2.99 2.90 2j28T1 VAL 10 H -0.07 0.44 0.12 -0.55 8.24 8.18 2j28T1 VAL 10 HA -0.06 0.12 0.76 -0.75 4.13 4.19 2j28T1 VAL 10 HB -0.05 0.12 -0.07 -0.04 2.12 2.08 2j28T1 VAL 10 HG13 -0.05 0.04 -0.04 -0.04 0.97 0.88 2j28T1 VAL 10 HG23 -0.05 -0.03 -0.07 -0.04 0.95 0.76 2j28T1 LEU 11 H -0.08 0.06 0.06 -0.55 8.37 7.86 2j28T1 LEU 11 HA -0.11 0.01 0.81 -0.75 4.35 4.31 2j28T1 LEU 11 HB2 -0.08 -0.13 0.14 -0.04 1.64 1.54 2j28T1 LEU 11 HB3 -0.07 -0.06 -0.08 -0.04 1.64 1.39 2j28T1 LEU 11 HG -0.07 -0.05 0.05 -0.04 1.64 1.52 2j28T1 LEU 11 HD13 -0.13 0.01 -0.11 -0.04 0.93 0.66 2j28T1 LEU 11 HD23 -0.06 0.02 -0.09 -0.04 0.89 0.72 2j28T1 ARG 12 H -0.08 0.43 0.16 -0.55 8.46 8.42 2j28T1 ARG 12 HA -0.08 0.02 0.30 -0.75 4.34 3.83 2j28T1 ARG 12 HB2 -0.12 0.16 -0.13 -0.04 1.90 1.77 2j28T1 ARG 12 HB3 -0.09 0.13 -0.04 -0.04 1.80 1.76 2j28T1 ARG 12 HG2 -0.01 -0.23 0.15 -0.04 1.67 1.54 2j28T1 ARG 12 HG3 -0.04 0.00 0.13 -0.04 1.67 1.72 2j28T1 ARG 12 HD2 -0.12 0.04 -0.03 -0.04 3.22 3.07 2j28T1 ARG 12 HD3 0.01 -0.00 -0.00 -0.04 3.22 3.19 2j28T1 ALA 13 H -0.01 0.08 0.11 -0.55 8.40 8.04 2j28T1 ALA 13 HA 0.01 0.06 0.34 -0.75 4.34 3.99 2j28T1 ALA 13 HB3 0.05 0.02 0.12 -0.04 1.41 1.56 2j28T1 PRO 14 HA 0.09 -0.13 0.70 -0.51 4.44 4.59 2j28T1 PRO 14 HB2 0.11 -0.12 -0.01 -0.04 2.28 2.23 2j28T1 PRO 14 HB3 0.10 0.08 0.08 -0.04 2.02 2.23 2j28T1 PRO 14 HG2 0.09 0.08 0.01 -0.04 2.03 2.17 2j28T1 PRO 14 HG3 0.09 0.08 0.04 -0.04 2.03 2.20 2j28T1 PRO 14 HD2 0.06 0.10 0.22 -0.04 3.68 4.03 2j28T1 PRO 14 HD3 0.06 0.17 0.15 -0.04 3.65 3.98 2j28T1 HIS 15 H 0.21 -0.16 0.16 -0.55 8.41 8.07 2j28T1 HIS 15 HA 0.13 0.17 0.37 -0.75 4.63 4.56 2j28T1 HIS 15 HB2 0.10 0.07 0.04 -0.04 3.26 3.42 2j28T1 HIS 15 HB3 0.10 -0.27 0.17 -0.04 3.20 3.15 2j28T1 HIS 15 HD2 0.10 -0.03 -0.06 -0.04 6.97 6.93 2j28T1 HIS 15 HE1 0.02 0.03 -0.08 -0.04 7.75 7.68 2j28T1 VAL 16 H 0.03 -0.12 -0.00 -0.55 8.24 7.61 2j28T1 VAL 16 HA -0.01 -0.14 0.39 -0.75 4.13 3.61 2j28T1 VAL 16 HB 0.09 0.50 0.54 -0.04 2.12 3.20 2j28T1 VAL 16 HG13 0.02 -0.01 -0.12 -0.04 0.97 0.82 2j28T1 VAL 16 HG23 0.08 -0.04 -0.33 -0.04 0.95 0.62 2j28T1 SER 17 H -0.09 0.16 0.18 -0.55 8.46 8.16 2j28T1 SER 17 HA -0.07 0.21 0.39 -0.75 4.49 4.27 2j28T1 SER 17 HB2 -0.09 -0.07 0.22 -0.04 3.95 3.96 2j28T1 SER 17 HB3 -0.33 0.31 -0.09 -0.04 3.93 3.79 2j28T1 GLU 18 H -0.04 0.18 0.17 -0.55 8.60 8.36 2j28T1 GLU 18 HA -0.02 0.18 0.51 -0.75 4.29 4.20 2j28T1 GLU 18 HB2 -0.01 0.01 0.17 -0.04 2.09 2.21 2j28T1 GLU 18 HB3 -0.01 -0.03 0.09 -0.04 1.99 2.00 2j28T1 GLU 18 HG2 -0.01 0.03 0.07 -0.04 2.34 2.38 2j28T1 GLU 18 HG3 -0.01 0.02 0.02 -0.04 2.34 2.33 2j28T1 LYS 19 H -0.03 0.05 -0.01 -0.55 8.42 7.88 2j28T1 LYS 19 HA -0.02 0.12 0.36 -0.75 4.32 4.03 2j28T1 LYS 19 HB2 0.01 -0.05 0.07 -0.04 1.87 1.86 2j28T1 LYS 19 HB3 0.04 -0.00 -0.12 -0.04 1.79 1.67 2j28T1 LYS 19 HG2 0.01 0.01 0.01 -0.04 1.46 1.45 2j28T1 LYS 19 HG3 0.01 0.03 -0.02 -0.04 1.46 1.44 2j28T1 LYS 19 HD2 -0.02 0.02 0.01 -0.04 1.69 1.65 2j28T1 LYS 19 HD3 -0.03 0.05 -0.02 -0.04 1.68 1.63 2j28T1 LYS 19 HE2 -0.12 0.04 -0.02 -0.04 2.99 2.84 2j28T1 LYS 19 HE3 -0.05 -0.10 0.07 -0.04 2.99 2.87 2j28T1 ALA 20 H -0.05 -0.09 -0.67 -0.55 8.40 7.04 2j28T1 ALA 20 HA 0.04 0.01 0.47 -0.75 4.34 4.10 2j28T1 ALA 20 HB3 -0.02 0.12 0.18 -0.04 1.41 1.65 2j28T1 SER 21 H 0.04 0.11 0.19 -0.55 8.46 8.26 2j28T1 SER 21 HA -0.02 0.04 0.44 -0.75 4.49 4.19 2j28T1 SER 21 HB2 0.00 -0.04 -0.09 -0.04 3.95 3.79 2j28T1 SER 21 HB3 -0.01 0.32 0.13 -0.04 3.93 4.32 2j28T1 THR 22 H -0.02 0.90 -0.43 -0.55 8.28 8.18 2j28T1 THR 22 HA -0.03 0.06 0.48 -0.75 4.39 4.14 2j28T1 THR 22 HB -0.02 0.12 0.15 -0.04 4.32 4.52 2j28T1 THR 22 HG23 -0.02 -0.01 -0.09 -0.04 1.22 1.06 2j28T1 ALA 23 H -0.01 0.28 -0.24 -0.55 8.40 7.88 2j28T1 ALA 23 HA -0.05 0.06 0.49 -0.75 4.34 4.09 2j28T1 ALA 23 HB3 -0.03 -0.02 0.06 -0.04 1.41 1.38 2j28T1 MET 24 H -0.00 -0.15 -0.37 -0.55 8.47 7.41 2j28T1 MET 24 HA 0.03 0.10 0.24 -0.75 4.52 4.13 2j28T1 MET 24 HB2 -0.06 -0.00 0.20 -0.04 2.15 2.25 2j28T1 MET 24 HB3 -0.16 0.05 -0.06 -0.04 2.03 1.82 2j28T1 MET 24 HG2 -0.04 0.04 -0.06 -0.04 2.63 2.53 2j28T1 MET 24 HG3 0.14 0.09 -0.35 -0.04 2.56 2.40 2j28T1 MET 24 HE3 0.10 0.05 0.20 -0.04 2.10 2.40 2j28T1 GLU 25 H -0.04 0.28 -0.54 -0.55 8.60 7.75 2j28T1 GLU 25 HA -0.06 0.04 0.39 -0.75 4.29 3.91 2j28T1 GLU 25 HB2 -0.04 0.04 0.15 -0.04 2.09 2.20 2j28T1 GLU 25 HB3 -0.03 0.04 -0.03 -0.04 1.99 1.92 2j28T1 GLU 25 HG2 -0.04 -0.04 0.04 -0.04 2.34 2.26 2j28T1 GLU 25 HG3 -0.04 -0.01 0.05 -0.04 2.34 2.31 2j28T1 LYS 26 H -0.03 0.37 -0.44 -0.55 8.42 7.77 2j28T1 LYS 26 HA -0.02 0.04 0.49 -0.75 4.32 4.08 2j28T1 LYS 26 HB2 -0.03 0.10 0.21 -0.04 1.87 2.11 2j28T1 LYS 26 HB3 -0.03 -0.06 0.04 -0.04 1.79 1.71 2j28T1 LYS 26 HG2 -0.03 -0.05 0.05 -0.04 1.46 1.38 2j28T1 LYS 26 HG3 -0.04 0.12 0.18 -0.04 1.46 1.69 2j28T1 LYS 26 HD2 -0.07 -0.08 0.11 -0.04 1.69 1.60 2j28T1 LYS 26 HD3 -0.07 -0.01 0.05 -0.04 1.68 1.62 2j28T1 LYS 26 HE2 -0.05 -0.01 -0.01 -0.04 2.99 2.88 2j28T1 LYS 26 HE3 -0.07 -0.06 -0.01 -0.04 2.99 2.81 2j28T1 SER 27 H -0.00 0.01 0.07 -0.55 8.46 8.00 2j28T1 SER 27 HA 0.00 0.10 0.52 -0.75 4.49 4.36 2j28T1 SER 27 HB2 0.01 -0.02 0.09 -0.04 3.95 4.00 2j28T1 SER 27 HB3 0.00 0.01 -0.19 -0.04 3.93 3.71 2j28T1 ASN 28 H 0.00 0.42 0.12 -0.55 8.53 8.53 2j28T1 ASN 28 HA 0.04 -0.04 0.39 -0.75 4.76 4.40 2j28T1 ASN 28 HB2 0.07 0.49 0.37 -0.04 2.88 3.77 2j28T1 ASN 28 HB3 0.14 -0.19 0.20 -0.04 2.79 2.90 2j28T1 ASN 28 HD21 0.01 -0.04 -0.05 -0.04 7.03 6.91 2j28T1 ASN 28 HD22 0.06 -0.11 0.01 -0.04 7.74 7.65 2j28T1 THR 29 H 0.04 -0.16 -0.17 -0.55 8.28 7.44 2j28T1 THR 29 HA 0.09 0.11 0.59 -0.75 4.39 4.43 2j28T1 THR 29 HB 0.05 0.04 0.02 -0.04 4.32 4.38 2j28T1 THR 29 HG23 -0.00 -0.11 0.03 -0.04 1.22 1.09 2j28T1 ILE 30 H 0.13 0.25 0.06 -0.55 8.25 8.14 2j28T1 ILE 30 HA 0.15 -0.06 0.65 -0.75 4.18 4.17 2j28T1 ILE 30 HB 0.24 0.06 -0.12 -0.04 1.89 2.03 2j28T1 ILE 30 HG12 0.14 -0.11 -0.12 -0.04 1.49 1.36 2j28T1 ILE 30 HG13 0.18 -0.13 0.06 -0.04 1.21 1.28 2j28T1 ILE 30 HG23 0.11 0.05 -0.17 -0.04 0.93 0.87 2j28T1 ILE 30 HD13 0.14 0.03 -0.07 -0.04 0.88 0.93 2j28T1 VAL 31 H 0.17 -0.07 0.08 -0.55 8.24 7.87 2j28T1 VAL 31 HA 0.20 0.35 0.79 -0.75 4.13 4.72 2j28T1 VAL 31 HB 0.33 0.02 0.07 -0.04 2.12 2.50 2j28T1 VAL 31 HG13 0.16 -0.21 0.19 -0.04 0.97 1.07 2j28T1 VAL 31 HG23 0.07 0.07 -0.06 -0.04 0.95 0.98 2j28T1 LEU 32 H 0.13 -0.19 0.15 -0.55 8.37 7.91 2j28T1 LEU 32 HA 0.08 -0.07 0.50 -0.75 4.35 4.10 2j28T1 LEU 32 HB2 0.05 0.25 -0.30 -0.04 1.64 1.61 2j28T1 LEU 32 HB3 0.01 0.04 -0.11 -0.04 1.64 1.54 2j28T1 LEU 32 HG 0.09 -0.12 -0.15 -0.04 1.64 1.41 2j28T1 LEU 32 HD13 0.08 0.01 -0.15 -0.04 0.93 0.83 2j28T1 LEU 32 HD23 0.03 0.01 -0.21 -0.04 0.89 0.68 2j28T1 LYS 33 H 0.02 0.51 0.11 -0.55 8.42 8.50 2j28T1 LYS 33 HA -0.08 0.05 0.81 -0.75 4.32 4.35 2j28T1 LYS 33 HB2 -0.20 0.17 0.04 -0.04 1.87 1.84 2j28T1 LYS 33 HB3 0.04 -0.12 0.03 -0.04 1.79 1.70 2j28T1 LYS 33 HG2 0.24 -0.03 -0.06 -0.04 1.46 1.57 2j28T1 LYS 33 HG3 0.03 0.21 0.06 -0.04 1.46 1.72 2j28T1 LYS 33 HD2 -0.29 -0.02 -0.12 -0.04 1.69 1.21 2j28T1 LYS 33 HD3 -0.73 0.01 -0.08 -0.04 1.68 0.84 2j28T1 LYS 33 HE2 -0.12 -0.02 -0.06 -0.04 2.99 2.74 2j28T1 LYS 33 HE3 0.63 0.00 -0.05 -0.04 2.99 3.53 2j28T1 VAL 34 H -0.13 0.07 -0.15 -0.55 8.24 7.48 2j28T1 VAL 34 HA -0.14 0.06 0.63 -0.75 4.13 3.92 2j28T1 VAL 34 HB -0.08 -0.08 -0.10 -0.04 2.12 1.82 2j28T1 VAL 34 HG13 -0.10 0.01 -0.19 -0.04 0.97 0.66 2j28T1 VAL 34 HG23 -0.09 0.03 -0.19 -0.04 0.95 0.66 2j28T1 ALA 35 H -0.14 0.60 0.22 -0.55 8.40 8.53 2j28T1 ALA 35 HA -0.27 0.05 0.44 -0.75 4.34 3.81 2j28T1 ALA 35 HB3 -0.13 0.01 0.03 -0.04 1.41 1.28 2j28T1 LYS 36 H -0.15 0.12 0.06 -0.55 8.42 7.89 2j28T1 LYS 36 HA -0.09 0.09 0.33 -0.75 4.32 3.90 2j28T1 LYS 36 HB2 -0.06 -0.13 0.17 -0.04 1.87 1.81 2j28T1 LYS 36 HB3 -0.04 0.01 0.07 -0.04 1.79 1.78 2j28T1 LYS 36 HG2 -0.06 0.08 0.06 -0.04 1.46 1.49 2j28T1 LYS 36 HG3 -0.11 -0.01 0.11 -0.04 1.46 1.41 2j28T1 LYS 36 HD2 -0.04 -0.02 0.04 -0.04 1.69 1.63 2j28T1 LYS 36 HD3 -0.02 -0.02 0.03 -0.04 1.68 1.63 2j28T1 LYS 36 HE2 -0.00 -0.02 -0.01 -0.04 2.99 2.92 2j28T1 LYS 36 HE3 0.00 0.02 -0.01 -0.04 2.99 2.96 2j28T1 ASP 37 H -0.06 0.09 -0.06 -0.55 8.40 7.83 2j28T1 ASP 37 HA -0.04 0.00 0.37 -0.75 4.63 4.22 2j28T1 ASP 37 HB2 -0.04 0.03 0.16 -0.04 2.71 2.82 2j28T1 ASP 37 HB3 -0.03 0.02 0.11 -0.04 2.70 2.76 2j28T1 ALA 38 H -0.05 0.57 0.43 -0.55 8.40 8.80 2j28T1 ALA 38 HA -0.05 0.19 0.83 -0.75 4.34 4.56 2j28T1 ALA 38 HB3 -0.06 0.04 -0.04 -0.04 1.41 1.30 2j28T1 THR 39 H -0.03 0.13 0.11 -0.55 8.28 7.94 2j28T1 THR 39 HA -0.01 0.02 0.43 -0.75 4.39 4.07 2j28T1 THR 39 HB -0.01 -0.04 0.08 -0.04 4.32 4.31 2j28T1 THR 39 HG23 -0.02 0.02 -0.35 -0.04 1.22 0.83 2j28T1 LYS 40 H -0.01 0.21 0.12 -0.55 8.42 8.20 2j28T1 LYS 40 HA -0.01 0.06 0.34 -0.75 4.32 3.96 2j28T1 LYS 40 HB2 0.01 0.04 0.05 -0.04 1.87 1.92 2j28T1 LYS 40 HB3 0.01 -0.08 0.08 -0.04 1.79 1.75 2j28T1 LYS 40 HG2 0.00 0.06 0.02 -0.04 1.46 1.50 2j28T1 LYS 40 HG3 -0.00 -0.04 0.18 -0.04 1.46 1.55 2j28T1 LYS 40 HD2 0.01 0.00 0.04 -0.04 1.69 1.70 2j28T1 LYS 40 HD3 0.02 -0.13 -0.03 -0.04 1.68 1.50 2j28T1 LYS 40 HE2 0.02 0.00 0.03 -0.04 2.99 3.01 2j28T1 LYS 40 HE3 0.02 0.36 0.10 -0.04 2.99 3.43 2j28T1 ALA 41 H -0.00 0.12 -0.22 -0.55 8.40 7.75 2j28T1 ALA 41 HA 0.00 -0.01 0.36 -0.75 4.34 3.95 2j28T1 ALA 41 HB3 -0.00 0.03 0.05 -0.04 1.41 1.45 2j28T1 GLU 42 H -0.01 0.58 -0.28 -0.55 8.60 8.34 2j28T1 GLU 42 HA -0.01 0.03 0.57 -0.75 4.29 4.13 2j28T1 GLU 42 HB2 -0.02 -0.11 0.16 -0.04 2.09 2.08 2j28T1 GLU 42 HB3 -0.02 0.38 0.17 -0.04 1.99 2.48 2j28T1 GLU 42 HG2 -0.02 -0.03 0.02 -0.04 2.34 2.27 2j28T1 GLU 42 HG3 -0.02 -0.09 0.04 -0.04 2.34 2.24 2j28T1 ILE 43 H -0.01 0.35 -0.15 -0.55 8.25 7.89 2j28T1 ILE 43 HA -0.01 0.11 0.49 -0.75 4.18 4.01 2j28T1 ILE 43 HB -0.00 0.01 0.18 -0.04 1.89 2.04 2j28T1 ILE 43 HG12 -0.02 0.14 -0.26 -0.04 1.49 1.31 2j28T1 ILE 43 HG13 -0.03 -0.09 -0.09 -0.04 1.21 0.96 2j28T1 ILE 43 HG23 -0.00 -0.03 -0.12 -0.04 0.93 0.74 2j28T1 ILE 43 HD13 -0.04 0.02 -0.18 -0.04 0.88 0.64 2j28T1 LYS 44 H 0.00 0.57 0.03 -0.55 8.42 8.48 2j28T1 LYS 44 HA 0.02 -0.04 0.28 -0.75 4.32 3.83 2j28T1 LYS 44 HB2 0.01 -0.08 0.03 -0.04 1.87 1.79 2j28T1 LYS 44 HB3 0.01 0.15 0.11 -0.04 1.79 2.01 2j28T1 LYS 44 HG2 0.01 0.06 -0.26 -0.04 1.46 1.22 2j28T1 LYS 44 HG3 0.02 -0.06 -0.12 -0.04 1.46 1.25 2j28T1 LYS 44 HD2 0.01 0.07 -0.03 -0.04 1.69 1.69 2j28T1 LYS 44 HD3 0.01 -0.16 -0.01 -0.04 1.68 1.48 2j28T1 LYS 44 HE2 0.01 0.02 0.05 -0.04 2.99 3.03 2j28T1 LYS 44 HE3 0.01 0.05 0.01 -0.04 2.99 3.02 2j28T1 ALA 45 H 0.01 0.29 -0.23 -0.55 8.40 7.93 2j28T1 ALA 45 HA 0.01 -0.05 0.46 -0.75 4.34 4.01 2j28T1 ALA 45 HB3 0.00 0.03 0.06 -0.04 1.41 1.47 2j28T1 ALA 46 H 0.00 0.20 -0.37 -0.55 8.40 7.69 2j28T1 ALA 46 HA -0.00 0.09 0.41 -0.75 4.34 4.08 2j28T1 ALA 46 HB3 -0.02 0.05 0.19 -0.04 1.41 1.59 2j28T1 VAL 47 H 0.03 0.46 -0.14 -0.55 8.24 8.04 2j28T1 VAL 47 HA 0.14 0.12 0.51 -0.75 4.13 4.13 2j28T1 VAL 47 HB 0.06 -0.04 0.00 -0.04 2.12 2.10 2j28T1 VAL 47 HG13 0.04 0.01 0.04 -0.04 0.97 1.01 2j28T1 VAL 47 HG23 0.11 -0.01 -0.15 -0.04 0.95 0.87 2j28T1 GLN 48 H 0.04 0.48 0.07 -0.55 8.47 8.50 2j28T1 GLN 48 HA 0.02 -0.30 0.48 -0.75 4.36 3.81 2j28T1 GLN 48 HB2 0.01 -0.07 0.17 -0.04 2.15 2.22 2j28T1 GLN 48 HB3 0.02 -0.13 0.22 -0.04 2.02 2.09 2j28T1 GLN 48 HG2 0.02 0.19 0.29 -0.04 2.40 2.86 2j28T1 GLN 48 HG3 0.02 0.03 0.10 -0.04 2.39 2.50 2j28T1 GLN 48 HE21 0.01 -0.00 -0.03 -0.04 6.97 6.91 2j28T1 GLN 48 HE22 0.01 0.00 0.01 -0.04 7.69 7.67 2j28T1 LYS 49 H 0.03 0.46 0.09 -0.55 8.42 8.44 2j28T1 LYS 49 HA 0.02 -0.03 0.52 -0.75 4.32 4.08 2j28T1 LYS 49 HB2 0.02 0.27 0.08 -0.04 1.87 2.19 2j28T1 LYS 49 HB3 0.02 -0.07 0.07 -0.04 1.79 1.77 2j28T1 LYS 49 HG2 0.01 -0.04 0.05 -0.04 1.46 1.44 2j28T1 LYS 49 HG3 0.01 -0.05 0.12 -0.04 1.46 1.50 2j28T1 LYS 49 HD2 0.01 0.04 0.00 -0.04 1.69 1.70 2j28T1 LYS 49 HD3 0.01 -0.02 0.03 -0.04 1.68 1.66 2j28T1 LYS 49 HE2 0.00 -0.02 0.02 -0.04 2.99 2.96 2j28T1 LYS 49 HE3 0.01 -0.05 0.03 -0.04 2.99 2.94 2j28T1 LEU 50 H 0.03 0.08 0.14 -0.55 8.37 8.08 2j28T1 LEU 50 HA 0.04 -0.03 0.44 -0.75 4.35 4.05 2j28T1 LEU 50 HB2 0.02 -0.07 0.06 -0.04 1.64 1.61 2j28T1 LEU 50 HB3 0.02 -0.08 -0.24 -0.04 1.64 1.29 2j28T1 LEU 50 HG 0.07 0.38 0.35 -0.04 1.64 2.40 2j28T1 LEU 50 HD13 -0.02 -0.04 -0.19 -0.04 0.93 0.64 2j28T1 LEU 50 HD23 -0.02 -0.05 0.01 -0.04 0.89 0.80 2j28T1 PHE 51 H 0.17 1.10 -0.04 -0.55 8.34 9.02 2j28T1 PHE 51 HA -0.03 0.07 0.74 -0.75 4.62 4.65 2j28T1 PHE 51 HB2 -0.03 0.03 0.16 -0.04 3.15 3.28 2j28T1 PHE 51 HB3 -0.03 0.20 0.09 -0.04 3.06 3.28 2j28T1 PHE 51 HD2 -0.04 0.01 0.03 -0.04 7.28 7.25 2j28T1 PHE 51 HE2 -0.05 -0.06 -0.01 -0.04 7.38 7.23 2j28T1 PHE 51 HZ -0.05 -0.05 -0.00 -0.04 7.32 7.18 2j28T1 GLU 52 H 0.05 -0.06 -0.57 -0.55 8.60 7.47 2j28T1 GLU 52 HA -0.01 -0.01 0.40 -0.75 4.29 3.91 2j28T1 GLU 52 HB2 -0.10 0.10 -0.08 -0.04 2.09 1.97 2j28T1 GLU 52 HB3 -0.05 -0.03 0.03 -0.04 1.99 1.89 2j28T1 GLU 52 HG2 -0.02 -0.06 -0.03 -0.04 2.34 2.20 2j28T1 GLU 52 HG3 0.00 -0.06 -0.06 -0.04 2.34 2.18 2j28T1 VAL 53 H -0.02 -0.10 0.21 -0.55 8.24 7.78 2j28T1 VAL 53 HA -0.08 0.31 0.87 -0.75 4.13 4.48 2j28T1 VAL 53 HB -0.05 -0.02 -0.09 -0.04 2.12 1.92 2j28T1 VAL 53 HG13 -0.11 0.07 -0.43 -0.04 0.97 0.46 2j28T1 VAL 53 HG23 0.02 -0.08 -0.41 -0.04 0.95 0.43 2j28T1 GLU 54 H -0.00 -0.09 0.20 -0.55 8.60 8.16 2j28T1 GLU 54 HA 0.01 -0.07 0.43 -0.75 4.29 3.90 2j28T1 GLU 54 HB2 -0.01 0.17 -0.29 -0.04 2.09 1.92 2j28T1 GLU 54 HB3 0.00 -0.02 0.29 -0.04 1.99 2.22 2j28T1 GLU 54 HG2 -0.00 0.00 0.01 -0.04 2.34 2.31 2j28T1 GLU 54 HG3 0.00 -0.02 0.07 -0.04 2.34 2.35 2j28T1 VAL 55 H 0.02 -0.04 0.03 -0.55 8.24 7.70 2j28T1 VAL 55 HA 0.02 0.12 0.66 -0.75 4.13 4.18 2j28T1 VAL 55 HB 0.03 0.10 -0.00 -0.04 2.12 2.20 2j28T1 VAL 55 HG13 0.03 -0.00 -0.08 -0.04 0.97 0.87 2j28T1 VAL 55 HG23 0.04 -0.04 0.14 -0.04 0.95 1.05 2j28T1 GLU 56 H 0.03 0.16 0.09 -0.55 8.60 8.33 2j28T1 GLU 56 HA 0.02 -0.04 0.41 -0.75 4.29 3.93 2j28T1 GLU 56 HB2 0.02 0.22 -0.07 -0.04 2.09 2.21 2j28T1 GLU 56 HB3 0.02 -0.00 0.03 -0.04 1.99 2.00 2j28T1 GLU 56 HG2 0.02 -0.00 -0.15 -0.04 2.34 2.16 2j28T1 GLU 56 HG3 0.01 -0.04 0.08 -0.04 2.34 2.36 2j28T1 VAL 57 H 0.02 0.05 0.06 -0.55 8.24 7.81 2j28T1 VAL 57 HA 0.02 -0.07 0.35 -0.75 4.13 3.68 2j28T1 VAL 57 HB 0.03 -0.02 0.09 -0.04 2.12 2.18 2j28T1 VAL 57 HG13 0.02 -0.02 -0.17 -0.04 0.97 0.76 2j28T1 VAL 57 HG23 0.03 0.14 -0.04 -0.04 0.95 1.04 2j28T1 VAL 58 H 0.03 0.06 0.05 -0.55 8.24 7.84 2j28T1 VAL 58 HA 0.07 0.41 0.99 -0.75 4.13 4.84 2j28T1 VAL 58 HB 0.03 0.01 0.17 -0.04 2.12 2.29 2j28T1 VAL 58 HG13 0.03 0.00 0.21 -0.04 0.97 1.17 2j28T1 VAL 58 HG23 0.02 0.03 -0.15 -0.04 0.95 0.80 2j28T1 ASN 59 H 0.04 -0.02 0.10 -0.55 8.53 8.10 2j28T1 ASN 59 HA 0.08 0.15 0.56 -0.75 4.76 4.80 2j28T1 ASN 59 HB2 0.25 -0.25 0.01 -0.04 2.88 2.84 2j28T1 ASN 59 HB3 0.24 0.07 -0.04 -0.04 2.79 3.03 2j28T1 ASN 59 HD21 0.08 0.01 0.04 -0.04 7.03 7.12 2j28T1 ASN 59 HD22 0.10 -0.07 0.12 -0.04 7.74 7.85 2j28T1 THR 60 H -0.07 -0.05 0.06 -0.55 8.28 7.68 2j28T1 THR 60 HA -0.12 0.26 0.20 -0.75 4.39 3.98 2j28T1 THR 60 HB -0.05 0.15 0.21 -0.04 4.32 4.59 2j28T1 THR 60 HG23 -0.03 -0.11 -0.13 -0.04 1.22 0.91 2j28T1 LEU 61 H -0.07 0.06 0.17 -0.55 8.37 7.99 2j28T1 LEU 61 HA 0.01 0.27 0.86 -0.75 4.35 4.73 2j28T1 LEU 61 HB2 -0.02 -0.03 0.01 -0.04 1.64 1.57 2j28T1 LEU 61 HB3 0.03 -0.38 0.15 -0.04 1.64 1.39 2j28T1 LEU 61 HG 0.05 0.14 -0.31 -0.04 1.64 1.49 2j28T1 LEU 61 HD13 0.08 -0.01 -0.15 -0.04 0.93 0.81 2j28T1 LEU 61 HD23 0.06 0.01 -0.03 -0.04 0.89 0.89 2j28T1 VAL 62 H 0.03 0.08 -0.03 -0.55 8.24 7.76 2j28T1 VAL 62 HA 0.01 0.27 0.81 -0.75 4.13 4.47 2j28T1 VAL 62 HB 0.03 0.04 0.13 -0.04 2.12 2.28 2j28T1 VAL 62 HG13 0.00 0.05 -0.00 -0.04 0.97 0.98 2j28T1 VAL 62 HG23 0.02 -0.07 0.01 -0.04 0.95 0.87 2j28T1 VAL 63 H 0.04 0.06 0.08 -0.55 8.24 7.87 2j28T1 VAL 63 HA 0.04 -0.05 0.37 -0.75 4.13 3.74 2j28T1 VAL 63 HB 0.11 0.33 0.18 -0.04 2.12 2.70 2j28T1 VAL 63 HG13 0.02 0.05 -0.13 -0.04 0.97 0.87 2j28T1 VAL 63 HG23 0.05 -0.07 -0.25 -0.04 0.95 0.64 2j28T1 LYS 64 H 0.03 0.10 0.04 -0.55 8.42 8.03 2j28T1 LYS 64 HA 0.06 0.08 0.89 -0.75 4.32 4.60 2j28T1 LYS 64 HB2 0.02 0.10 0.19 -0.04 1.87 2.14 2j28T1 LYS 64 HB3 0.02 -0.09 0.21 -0.04 1.79 1.89 2j28T1 LYS 64 HG2 0.02 0.05 0.02 -0.04 1.46 1.52 2j28T1 LYS 64 HG3 0.03 0.04 -0.18 -0.04 1.46 1.31 2j28T1 LYS 64 HD2 0.02 0.04 -0.01 -0.04 1.69 1.70 2j28T1 LYS 64 HD3 0.03 -0.13 0.03 -0.04 1.68 1.57 2j28T1 LYS 64 HE2 0.02 0.03 0.02 -0.04 2.99 3.02 2j28T1 LYS 64 HE3 0.01 0.04 0.04 -0.04 2.99 3.04 2j28T1 GLY 65 H 0.00 0.12 0.06 -0.55 8.43 8.06 2j28T1 GLY 65 HA2 -0.04 0.15 0.41 -0.51 4.01 4.02 2j28T1 GLY 65 HA3 -0.04 0.02 0.27 -0.51 4.01 3.74 2j28T1 LYS 66 H -0.02 0.02 -0.06 -0.55 8.42 7.81 2j28T1 LYS 66 HA -0.01 0.42 0.56 -0.75 4.32 4.54 2j28T1 LYS 66 HB2 -0.00 -0.24 -0.13 -0.04 1.87 1.46 2j28T1 LYS 66 HB3 -0.01 0.17 0.38 -0.04 1.79 2.29 2j28T1 LYS 66 HG2 -0.00 0.17 0.18 -0.04 1.46 1.77 2j28T1 LYS 66 HG3 -0.00 -0.10 0.04 -0.04 1.46 1.36 2j28T1 LYS 66 HD2 -0.01 0.17 -0.18 -0.04 1.69 1.63 2j28T1 LYS 66 HD3 -0.00 -0.04 -0.00 -0.04 1.68 1.59 2j28T1 LYS 66 HE2 -0.00 -0.06 -0.01 -0.04 2.99 2.87 2j28T1 LYS 66 HE3 -0.01 0.04 -0.01 -0.04 2.99 2.97 2j28T1 VAL 67 H -0.01 0.05 0.14 -0.55 8.24 7.87 2j28T1 VAL 67 HA -0.01 0.21 0.64 -0.75 4.13 4.22 2j28T1 VAL 67 HB -0.02 -0.04 0.00 -0.04 2.12 2.02 2j28T1 VAL 67 HG13 -0.02 -0.02 0.03 -0.04 0.97 0.92 2j28T1 VAL 67 HG23 -0.04 0.02 -0.34 -0.04 0.95 0.55 2j28T1 LYS 68 H -0.01 0.20 -0.05 -0.55 8.42 8.01 2j28T1 LYS 68 HA 0.01 0.21 0.58 -0.75 4.32 4.36 2j28T1 LYS 68 HB2 -0.00 0.04 -0.15 -0.04 1.87 1.71 2j28T1 LYS 68 HB3 -0.01 -0.02 0.08 -0.04 1.79 1.80 2j28T1 LYS 68 HG2 -0.00 0.24 -0.12 -0.04 1.46 1.54 2j28T1 LYS 68 HG3 0.01 0.34 -0.04 -0.04 1.46 1.72 2j28T1 LYS 68 HD2 -0.01 -0.05 -0.04 -0.04 1.69 1.55 2j28T1 LYS 68 HD3 -0.00 -0.10 -0.11 -0.04 1.68 1.43 2j28T1 LYS 68 HE2 -0.00 -0.09 -0.08 -0.04 2.99 2.78 2j28T1 LYS 68 HE3 0.00 -0.01 -0.28 -0.04 2.99 2.66 2j28T1 ARG 69 H 0.02 0.10 0.09 -0.55 8.46 8.11 2j28T1 ARG 69 HA 0.01 0.11 0.66 -0.75 4.34 4.37 2j28T1 ARG 69 HB2 0.02 -0.04 0.10 -0.04 1.90 1.93 2j28T1 ARG 69 HB3 0.05 -0.14 0.19 -0.04 1.80 1.86 2j28T1 ARG 69 HG2 0.05 -0.01 -0.09 -0.04 1.67 1.58 2j28T1 ARG 69 HG3 0.02 0.03 0.02 -0.04 1.67 1.70 2j28T1 ARG 69 HD2 0.01 -0.02 -0.00 -0.04 3.22 3.17 2j28T1 ARG 69 HD3 0.01 -0.00 -0.01 -0.04 3.22 3.18 2j28T1 HIS 70 H 0.12 -0.01 0.09 -0.55 8.41 8.07 2j28T1 HIS 70 HA -0.00 0.10 0.46 -0.75 4.63 4.43 2j28T1 HIS 70 HB2 -0.00 -0.02 0.13 -0.04 3.26 3.32 2j28T1 HIS 70 HB3 -0.00 0.04 0.00 -0.04 3.20 3.19 2j28T1 HIS 70 HD2 -0.00 0.03 0.05 -0.04 6.97 6.99 2j28T1 HIS 70 HE1 -0.00 0.03 0.05 -0.04 7.75 7.78 2j28T1 GLY 71 H -1.21 0.03 0.13 -0.55 8.43 6.84 2j28T1 GLY 71 HA2 -0.18 0.07 0.31 -0.51 4.01 3.70 2j28T1 GLY 71 HA3 -0.26 -0.08 0.41 -0.51 4.01 3.58 2j28T1 GLN 72 H -0.02 0.03 0.08 -0.55 8.47 8.02 2j28T1 GLN 72 HA -0.01 0.32 0.93 -0.75 4.36 4.85 2j28T1 GLN 72 HB2 0.01 -0.03 0.05 -0.04 2.15 2.14 2j28T1 GLN 72 HB3 0.00 -0.04 0.11 -0.04 2.02 2.05 2j28T1 GLN 72 HG2 -0.01 0.02 0.01 -0.04 2.40 2.38 2j28T1 GLN 72 HG3 -0.02 0.05 -0.18 -0.04 2.39 2.21 2j28T1 GLN 72 HE21 -0.00 0.00 -0.00 -0.04 6.97 6.93 2j28T1 GLN 72 HE22 -0.00 0.01 -0.00 -0.04 7.69 7.66 2j28T1 ARG 73 H 0.01 0.16 0.07 -0.55 8.46 8.14 2j28T1 ARG 73 HA 0.01 0.03 0.39 -0.75 4.34 4.01 2j28T1 ARG 73 HB2 0.03 0.12 -0.04 -0.04 1.90 1.97 2j28T1 ARG 73 HB3 0.02 0.00 0.01 -0.04 1.80 1.78 2j28T1 ARG 73 HG2 0.01 0.03 -0.05 -0.04 1.67 1.63 2j28T1 ARG 73 HG3 0.01 -0.05 -0.07 -0.04 1.67 1.53 2j28T1 ARG 73 HD2 0.03 -0.13 -0.41 -0.04 3.22 2.68 2j28T1 ARG 73 HD3 0.03 0.05 -0.15 -0.04 3.22 3.11 2j28T1 ILE 74 H 0.04 0.72 0.02 -0.55 8.25 8.49 2j28T1 ILE 74 HA 0.02 0.05 0.56 -0.75 4.18 4.05 2j28T1 ILE 74 HB 0.07 -0.01 0.09 -0.04 1.89 2.01 2j28T1 ILE 74 HG12 0.05 0.08 0.10 -0.04 1.49 1.68 2j28T1 ILE 74 HG13 0.05 -0.06 0.04 -0.04 1.21 1.20 2j28T1 ILE 74 HG23 0.03 -0.03 -0.10 -0.04 0.93 0.79 2j28T1 ILE 74 HD13 0.01 0.01 -0.00 -0.04 0.88 0.85 2j28T1 GLY 75 H 0.01 0.30 0.34 -0.55 8.43 8.54 2j28T1 GLY 75 HA2 0.01 0.05 0.64 -0.51 4.01 4.19 2j28T1 GLY 75 HA3 0.01 0.12 0.32 -0.51 4.01 3.94 2j28T1 ARG 76 H 0.00 0.20 0.22 -0.55 8.46 8.33 2j28T1 ARG 76 HA 0.01 0.10 0.38 -0.75 4.34 4.07 2j28T1 ARG 76 HB2 0.01 -0.11 0.23 -0.04 1.90 1.99 2j28T1 ARG 76 HB3 0.01 0.11 -0.12 -0.04 1.80 1.76 2j28T1 ARG 76 HG2 0.01 0.61 0.15 -0.04 1.67 2.39 2j28T1 ARG 76 HG3 0.00 -0.03 -0.03 -0.04 1.67 1.58 2j28T1 ARG 76 HD2 -0.01 -0.01 -0.10 -0.04 3.22 3.06 2j28T1 ARG 76 HD3 -0.00 -0.19 0.01 -0.04 3.22 3.00 2j28T1 ARG 77 H 0.01 0.18 0.12 -0.55 8.46 8.22 2j28T1 ARG 77 HA 0.00 0.07 0.75 -0.75 4.34 4.41 2j28T1 ARG 77 HB2 0.01 0.08 0.03 -0.04 1.90 1.98 2j28T1 ARG 77 HB3 0.02 0.09 0.09 -0.04 1.80 1.96 2j28T1 ARG 77 HG2 0.03 -0.43 0.23 -0.04 1.67 1.45 2j28T1 ARG 77 HG3 0.01 0.06 0.11 -0.04 1.67 1.81 2j28T1 ARG 77 HD2 0.02 0.08 0.02 -0.04 3.22 3.30 2j28T1 ARG 77 HD3 0.03 0.00 0.05 -0.04 3.22 3.26 2j28T1 SER 78 H 0.04 0.00 0.13 -0.55 8.46 8.08 2j28T1 SER 78 HA 0.06 0.06 0.40 -0.75 4.49 4.26 2j28T1 SER 78 HB2 -0.01 0.18 -0.05 -0.04 3.95 4.03 2j28T1 SER 78 HB3 -0.01 0.12 0.19 -0.04 3.93 4.19 2j28T1 ASP 79 H 0.06 -0.23 0.05 -0.55 8.40 7.73 2j28T1 ASP 79 HA 0.11 0.13 0.60 -0.75 4.63 4.73 2j28T1 ASP 79 HB2 0.10 0.04 -0.28 -0.04 2.71 2.53 2j28T1 ASP 79 HB3 0.10 0.06 0.19 -0.04 2.70 3.00 2j28T1 TRP 80 H 0.17 0.31 0.29 -0.55 7.97 8.19 2j28T1 TRP 80 HA -0.04 0.00 0.37 -0.75 4.62 4.20 2j28T1 TRP 80 HB2 -0.05 0.12 -0.54 -0.04 3.23 2.73 2j28T1 TRP 80 HB3 -0.07 0.05 -0.02 -0.04 3.23 3.15 2j28T1 TRP 80 HD1 -0.16 0.03 0.06 -0.04 7.22 7.11 2j28T1 TRP 80 HE1 -0.12 -0.03 0.00 -0.04 10.20 10.00 2j28T1 TRP 80 HE3 -0.03 0.44 0.11 -0.04 7.59 8.07 2j28T1 TRP 80 HZ2 -0.04 -0.02 -0.02 -0.04 7.44 7.32 2j28T1 TRP 80 HZ3 -0.02 -0.03 0.01 -0.04 7.13 7.04 2j28T1 TRP 80 HH2 -0.02 -0.04 -0.01 -0.04 7.19 7.07 2j28T1 LYS 81 H -0.21 0.24 0.21 -0.55 8.42 8.11 2j28T1 LYS 81 HA -0.01 0.07 0.56 -0.75 4.32 4.18 2j28T1 LYS 81 HB2 -0.13 -0.02 -0.25 -0.04 1.87 1.43 2j28T1 LYS 81 HB3 -0.22 0.41 -0.08 -0.04 1.79 1.85 2j28T1 LYS 81 HG2 -0.10 -0.04 -0.03 -0.04 1.46 1.24 2j28T1 LYS 81 HG3 -0.06 -0.02 0.11 -0.04 1.46 1.45 2j28T1 LYS 81 HD2 -0.07 -0.06 0.05 -0.04 1.69 1.57 2j28T1 LYS 81 HD3 -0.10 0.21 -0.29 -0.04 1.68 1.46 2j28T1 LYS 81 HE2 -0.06 -0.11 0.07 -0.04 2.99 2.84 2j28T1 LYS 81 HE3 -0.05 0.14 0.14 -0.04 2.99 3.19 2j28T1 LYS 82 H -0.06 0.03 0.08 -0.55 8.42 7.91 2j28T1 LYS 82 HA -0.09 0.28 0.93 -0.75 4.32 4.69 2j28T1 LYS 82 HB2 -0.03 0.04 -0.14 -0.04 1.87 1.70 2j28T1 LYS 82 HB3 -0.15 -0.11 -0.05 -0.04 1.79 1.43 2j28T1 LYS 82 HG2 -0.28 0.00 -0.08 -0.04 1.46 1.06 2j28T1 LYS 82 HG3 -0.50 -0.03 0.13 -0.04 1.46 1.02 2j28T1 LYS 82 HD2 0.21 -0.05 -0.02 -0.04 1.69 1.79 2j28T1 LYS 82 HD3 0.03 0.10 0.03 -0.04 1.68 1.80 2j28T1 LYS 82 HE2 0.07 0.07 -0.09 -0.04 2.99 2.99 2j28T1 LYS 82 HE3 0.06 -0.06 -0.12 -0.04 2.99 2.84 2j28T1 ALA 83 H -0.34 0.41 0.24 -0.55 8.40 8.16 2j28T1 ALA 83 HA -0.19 -0.21 0.71 -0.75 4.34 3.90 2j28T1 ALA 83 HB3 -0.07 0.15 0.05 -0.04 1.41 1.49 2j28T1 TYR 84 H 0.01 -0.22 0.29 -0.55 8.29 7.82 2j28T1 TYR 84 HA 0.05 0.26 0.87 -0.75 4.56 4.99 2j28T1 TYR 84 HB2 0.03 -0.10 -0.09 -0.04 3.06 2.86 2j28T1 TYR 84 HB3 0.04 0.13 -0.05 -0.04 2.98 3.06 2j28T1 TYR 84 HD2 0.05 0.01 -0.11 -0.04 7.15 7.06 2j28T1 TYR 84 HE2 0.06 -0.05 -0.11 -0.04 6.85 6.71 2j28T1 VAL 85 H 0.08 -0.33 0.22 -0.55 8.24 7.66 2j28T1 VAL 85 HA 0.06 -0.05 0.33 -0.75 4.13 3.72 2j28T1 VAL 85 HB 0.06 -0.16 0.15 -0.04 2.12 2.13 2j28T1 VAL 85 HG13 0.05 -0.01 -0.08 -0.04 0.97 0.89 2j28T1 VAL 85 HG23 0.10 0.15 -0.24 -0.04 0.95 0.92 2j28T1 THR 86 H 0.06 -0.02 0.10 -0.55 8.28 7.87 2j28T1 THR 86 HA 0.06 0.08 0.52 -0.75 4.39 4.30 2j28T1 THR 86 HB 0.04 -0.37 0.16 -0.04 4.32 4.10 2j28T1 THR 86 HG23 0.03 0.00 -0.16 -0.04 1.22 1.06 2j28T1 LEU 87 H 0.04 -0.21 0.17 -0.55 8.37 7.82 2j28T1 LEU 87 HA 0.03 0.02 0.47 -0.75 4.35 4.11 2j28T1 LEU 87 HB2 0.07 0.53 0.39 -0.04 1.64 2.59 2j28T1 LEU 87 HB3 0.05 0.13 0.10 -0.04 1.64 1.88 2j28T1 LEU 87 HG 0.05 -0.36 -0.29 -0.04 1.64 0.99 2j28T1 LEU 87 HD13 0.05 0.06 -0.02 -0.04 0.93 0.97 2j28T1 LEU 87 HD23 0.01 0.03 -0.25 -0.04 0.89 0.63 2j28T1 LYS 88 H 0.02 0.10 0.19 -0.55 8.42 8.17 2j28T1 LYS 88 HA 0.02 0.05 0.40 -0.75 4.32 4.04 2j28T1 LYS 88 HB2 0.01 -0.19 0.04 -0.04 1.87 1.69 2j28T1 LYS 88 HB3 0.01 -0.03 0.14 -0.04 1.79 1.87 2j28T1 LYS 88 HG2 0.01 -0.02 0.04 -0.04 1.46 1.45 2j28T1 LYS 88 HG3 0.02 0.09 0.21 -0.04 1.46 1.73 2j28T1 LYS 88 HD2 0.01 0.05 0.03 -0.04 1.69 1.74 2j28T1 LYS 88 HD3 0.01 -0.01 0.11 -0.04 1.68 1.75 2j28T1 LYS 88 HE2 0.01 -0.03 0.05 -0.04 2.99 2.98 2j28T1 LYS 88 HE3 0.01 0.00 0.03 -0.04 2.99 2.99 2j28T1 GLU 89 H 0.01 0.07 0.15 -0.55 8.60 8.29 2j28T1 GLU 89 HA 0.02 0.16 0.28 -0.75 4.29 4.00 2j28T1 GLU 89 HB2 0.01 0.00 0.05 -0.04 2.09 2.11 2j28T1 GLU 89 HB3 0.01 0.06 0.11 -0.04 1.99 2.12 2j28T1 GLU 89 HG2 0.01 -0.03 -0.09 -0.04 2.34 2.19 2j28T1 GLU 89 HG3 0.00 0.00 -0.02 -0.04 2.34 2.29 2j28T1 GLY 90 H 0.01 -0.08 -0.38 -0.55 8.43 7.44 2j28T1 GLY 90 HA2 0.01 0.05 0.41 -0.51 4.01 3.97 2j28T1 GLY 90 HA3 0.01 -0.06 0.27 -0.51 4.01 3.71 2j28T1 GLN 91 H 0.01 0.00 -0.03 -0.55 8.47 7.90 2j28T1 GLN 91 HA 0.00 -0.03 0.54 -0.75 4.36 4.11 2j28T1 GLN 91 HB2 0.01 0.19 0.33 -0.04 2.15 2.63 2j28T1 GLN 91 HB3 -0.00 0.03 0.09 -0.04 2.02 2.09 2j28T1 GLN 91 HG2 0.00 -0.02 0.02 -0.04 2.40 2.36 2j28T1 GLN 91 HG3 0.01 -0.14 0.11 -0.04 2.39 2.32 2j28T1 GLN 91 HE21 0.00 -0.04 0.03 -0.04 6.97 6.92 2j28T1 GLN 91 HE22 0.00 -0.01 0.01 -0.04 7.69 7.65 2j28T1 ASN 92 H 0.01 0.07 0.18 -0.55 8.53 8.24 2j28T1 ASN 92 HA 0.03 0.26 0.57 -0.75 4.76 4.87 2j28T1 ASN 92 HB2 0.02 -0.08 0.16 -0.04 2.88 2.94 2j28T1 ASN 92 HB3 0.05 -0.23 0.26 -0.04 2.79 2.82 2j28T1 ASN 92 HD21 0.01 0.04 0.09 -0.04 7.03 7.13 2j28T1 ASN 92 HD22 0.02 -0.14 0.09 -0.04 7.74 7.67 2j28T1 LEU 93 H 0.03 -0.18 0.25 -0.55 8.37 7.92 2j28T1 LEU 93 HA -0.08 0.29 0.71 -0.75 4.35 4.52 2j28T1 LEU 93 HB2 -0.10 -0.15 0.00 -0.04 1.64 1.35 2j28T1 LEU 93 HB3 -0.23 -0.01 0.04 -0.04 1.64 1.40 2j28T1 LEU 93 HG -0.16 0.39 0.32 -0.04 1.64 2.15 2j28T1 LEU 93 HD13 -0.04 0.03 -0.29 -0.04 0.93 0.60 2j28T1 LEU 93 HD23 -0.32 -0.05 -0.01 -0.04 0.89 0.47 2j28T1 ASP 94 H 0.02 -0.06 0.19 -0.55 8.40 8.01 2j28T1 ASP 94 HA 0.03 -0.00 0.36 -0.75 4.63 4.27 2j28T1 ASP 94 HB2 -0.01 -0.06 -0.13 -0.04 2.71 2.46 2j28T1 ASP 94 HB3 -0.03 0.30 0.26 -0.04 2.70 3.19 2j28T1 PHE 95 H 0.15 -0.12 -0.06 -0.55 8.34 7.76 2j28T1 PHE 95 HA -0.05 0.03 0.22 -0.75 4.62 4.06 2j28T1 PHE 95 HB2 -0.02 -0.02 0.11 -0.04 3.15 3.18 2j28T1 PHE 95 HB3 -0.01 0.01 -0.01 -0.04 3.06 3.01 2j28T1 PHE 95 HD2 -0.01 -0.08 -0.09 -0.04 7.28 7.05 2j28T1 PHE 95 HE2 0.01 0.05 -0.10 -0.04 7.38 7.30 2j28T1 PHE 95 HZ 0.02 -0.09 -0.06 -0.04 7.32 7.16 2j28T1 VAL 96 H -0.62 0.10 0.06 -0.55 8.24 7.23 2j28T1 VAL 96 HA 0.00 0.24 0.73 -0.75 4.13 4.35 2j28T1 VAL 96 HB -0.04 -0.03 0.21 -0.04 2.12 2.23 2j28T1 VAL 96 HG13 -0.17 0.03 0.01 -0.04 0.97 0.79 2j28T1 VAL 96 HG23 -0.27 -0.02 0.03 -0.04 0.95 0.65 2j28T1 GLY 97 H 0.46 0.22 -0.52 -0.55 8.43 8.05 2j28T1 GLY 97 HA2 0.20 0.18 0.88 -0.51 4.01 4.77 2j28T1 GLY 97 HA3 0.34 -0.03 0.23 -0.51 4.01 4.04 2j28T1 GLY 98 H 0.07 0.21 0.05 -0.55 8.43 8.22 2j28T1 GLY 98 HA2 0.03 0.11 0.45 -0.51 4.01 4.09 2j28T1 GLY 98 HA3 0.04 -0.01 0.34 -0.51 4.01 3.87 2j28T1 ALA 99 H 0.02 0.10 0.03 -0.55 8.40 8.01 2j28T1 ALA 99 HA 0.01 0.25 0.70 -0.75 4.34 4.55 2j28T1 ALA 99 HB3 0.01 0.03 0.04 -0.04 1.41 1.44