============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 11 rings ring int. center anis. iso. TYR 13 0.840 2.163 14.079 28.043 -99.200 -91.000 HIS 58 0.900 -32.225 11.449 50.048 -99.200 -91.000 TRP 65 1.040 -32.778 12.977 35.064 -99.200 -91.000 TRP6 65 1.020 -31.866 14.969 35.901 -99.200 -91.000 PHE 74 1.000 -28.783 -1.729 43.394 -99.200 -91.000 TYR 76 0.840 -20.234 5.892 39.658 -99.200 -91.000 PHE 98 1.000 -6.906 -11.817 39.691 -99.200 -91.000 TYR 116 0.840 -27.824 1.690 34.092 -99.200 -91.000 PHE 117 1.000 -28.671 9.497 34.540 -99.200 -91.000 PHE 124 1.000 -24.323 11.121 37.975 -99.200 -91.000 HIS 132 0.900 -14.329 5.075 29.613 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1rj4B1 ASN 2 HA 0.01 -0.01 0.25 -0.75 4.76 4.25 1rj4B1 ASN 2 HB2 0.02 0.09 0.07 -0.04 2.88 3.02 1rj4B1 ASN 2 HB3 0.03 -0.05 0.10 -0.04 2.79 2.82 1rj4B1 ASN 2 HD21 0.01 0.06 0.00 -0.04 7.03 7.07 1rj4B1 ASN 2 HD22 0.01 0.07 0.03 -0.04 7.74 7.82 1rj4B1 LEU 3 H 0.01 0.21 0.10 -0.55 8.37 8.14 1rj4B1 LEU 3 HA 0.02 0.10 0.43 -0.75 4.35 4.14 1rj4B1 LEU 3 HB2 0.01 0.04 0.12 -0.04 1.64 1.77 1rj4B1 LEU 3 HB3 0.01 0.07 0.07 -0.04 1.64 1.75 1rj4B1 LEU 3 HG 0.01 -0.02 -0.16 -0.04 1.64 1.43 1rj4B1 LEU 3 HD13 0.01 -0.01 0.04 -0.04 0.93 0.93 1rj4B1 LEU 3 HD23 0.01 0.03 -0.01 -0.04 0.89 0.88 1rj4B1 VAL 4 H 0.01 0.13 -0.15 -0.55 8.24 7.69 1rj4B1 VAL 4 HA 0.01 0.10 0.39 -0.75 4.13 3.88 1rj4B1 VAL 4 HB 0.01 -0.03 0.02 -0.04 2.12 2.07 1rj4B1 VAL 4 HG13 -0.02 0.01 -0.20 -0.04 0.97 0.72 1rj4B1 VAL 4 HG23 -0.00 0.03 -0.05 -0.04 0.95 0.88 1rj4B1 GLU 5 H 0.04 0.09 -0.24 -0.55 8.60 7.94 1rj4B1 GLU 5 HA 0.15 0.02 0.35 -0.75 4.29 4.05 1rj4B1 GLU 5 HB2 0.05 0.15 0.10 -0.04 2.09 2.35 1rj4B1 GLU 5 HB3 0.09 0.02 -0.04 -0.04 1.99 2.03 1rj4B1 GLU 5 HG2 0.05 -0.08 -0.00 -0.04 2.34 2.27 1rj4B1 GLU 5 HG3 0.06 0.05 0.01 -0.04 2.34 2.41 1rj4B1 THR 6 H 0.04 0.59 -0.13 -0.55 8.28 8.24 1rj4B1 THR 6 HA 0.04 0.02 0.37 -0.75 4.39 4.07 1rj4B1 THR 6 HB 0.02 -0.02 -0.00 -0.04 4.32 4.27 1rj4B1 THR 6 HG23 0.02 0.03 0.01 -0.04 1.22 1.24 1rj4B1 THR 7 H 0.04 0.58 -0.21 -0.55 8.28 8.14 1rj4B1 THR 7 HA 0.03 0.05 0.43 -0.75 4.39 4.14 1rj4B1 THR 7 HB 0.02 -0.00 0.15 -0.04 4.32 4.45 1rj4B1 THR 7 HG23 0.01 -0.02 -0.10 -0.04 1.22 1.08 1rj4B1 CYS 8 H 0.06 0.69 -0.11 -0.55 8.50 8.59 1rj4B1 CYS 8 HA 0.05 0.00 0.26 -0.75 4.58 4.13 1rj4B1 CYS 8 HB2 0.07 0.14 0.08 -0.04 2.97 3.22 1rj4B1 CYS 8 HB3 -0.04 -0.08 0.05 -0.04 2.97 2.86 1rj4B1 LYS 9 H 0.14 0.43 -0.40 -0.55 8.42 8.03 1rj4B1 LYS 9 HA 0.11 -0.03 0.59 -0.75 4.32 4.23 1rj4B1 LYS 9 HB2 0.02 0.14 0.09 -0.04 1.87 2.07 1rj4B1 LYS 9 HB3 -0.04 -0.06 0.09 -0.04 1.79 1.74 1rj4B1 LYS 9 HG2 -0.39 -0.10 0.02 -0.04 1.46 0.95 1rj4B1 LYS 9 HG3 0.07 0.20 0.03 -0.04 1.46 1.72 1rj4B1 LYS 9 HD2 -0.15 -0.02 0.00 -0.04 1.69 1.48 1rj4B1 LYS 9 HD3 -0.30 -0.07 -0.03 -0.04 1.68 1.24 1rj4B1 LYS 9 HE2 0.02 0.03 -0.24 -0.04 2.99 2.75 1rj4B1 LYS 9 HE3 -0.02 0.02 -0.07 -0.04 2.99 2.88 1rj4B1 ASN 10 H 0.05 0.50 -0.53 -0.55 8.53 8.01 1rj4B1 ASN 10 HA 0.02 0.12 0.87 -0.75 4.76 5.01 1rj4B1 ASN 10 HB2 0.02 0.12 0.17 -0.04 2.88 3.15 1rj4B1 ASN 10 HB3 0.01 -0.06 0.20 -0.04 2.79 2.91 1rj4B1 ASN 10 HD21 0.01 -0.08 -0.02 -0.04 7.03 6.90 1rj4B1 ASN 10 HD22 0.01 -0.01 0.01 -0.04 7.74 7.71 1rj4B1 THR 11 H 0.05 0.30 -0.49 -0.55 8.28 7.60 1rj4B1 THR 11 HA 0.02 0.17 0.50 -0.75 4.39 4.33 1rj4B1 THR 11 HB 0.01 -0.04 0.15 -0.04 4.32 4.40 1rj4B1 THR 11 HG23 0.02 0.04 -0.20 -0.04 1.22 1.04 1rj4B1 PRO 12 HA 0.01 0.17 0.49 -0.51 4.44 4.60 1rj4B1 PRO 12 HB2 -0.02 -0.01 0.06 -0.04 2.28 2.28 1rj4B1 PRO 12 HB3 -0.00 0.05 0.06 -0.04 2.02 2.09 1rj4B1 PRO 12 HG2 -0.02 -0.01 -0.08 -0.04 2.03 1.88 1rj4B1 PRO 12 HG3 -0.01 0.06 -0.03 -0.04 2.03 2.01 1rj4B1 PRO 12 HD2 0.00 0.12 0.16 -0.04 3.68 3.92 1rj4B1 PRO 12 HD3 0.01 0.18 0.08 -0.04 3.65 3.87 1rj4B1 ASN 13 H 0.03 0.17 -0.56 -0.55 8.53 7.62 1rj4B1 ASN 13 HA 0.04 0.13 0.76 -0.75 4.76 4.94 1rj4B1 ASN 13 HB2 -0.02 0.11 -0.35 -0.04 2.88 2.59 1rj4B1 ASN 13 HB3 -0.01 -0.02 0.08 -0.04 2.79 2.80 1rj4B1 ASN 13 HD21 -0.02 0.01 -0.01 -0.04 7.03 6.97 1rj4B1 ASN 13 HD22 -0.03 0.06 -0.03 -0.04 7.74 7.70 1rj4B1 TYR 14 H 0.16 0.27 0.01 -0.55 8.29 8.19 1rj4B1 TYR 14 HA -0.01 0.24 0.35 -0.75 4.56 4.38 1rj4B1 TYR 14 HB2 -0.01 0.18 0.07 -0.04 3.06 3.26 1rj4B1 TYR 14 HB3 -0.01 -0.08 0.12 -0.04 2.98 2.98 1rj4B1 TYR 14 HD2 -0.00 -0.00 -0.28 -0.04 7.15 6.82 1rj4B1 TYR 14 HE2 -0.00 0.05 -0.05 -0.04 6.85 6.81 1rj4B1 GLN 15 H 0.08 0.12 -0.10 -0.55 8.47 8.02 1rj4B1 GLN 15 HA -0.29 0.10 0.42 -0.75 4.36 3.85 1rj4B1 GLN 15 HB2 0.01 -0.02 0.07 -0.04 2.15 2.16 1rj4B1 GLN 15 HB3 -0.03 0.05 -0.04 -0.04 2.02 1.96 1rj4B1 GLN 15 HG2 0.02 0.03 0.00 -0.04 2.40 2.42 1rj4B1 GLN 15 HG3 0.17 -0.03 0.02 -0.04 2.39 2.51 1rj4B1 GLN 15 HE21 0.04 0.03 -0.00 -0.04 6.97 7.00 1rj4B1 GLN 15 HE22 0.09 -0.01 0.01 -0.04 7.69 7.73 1rj4B1 LEU 16 H -0.04 0.09 -0.22 -0.55 8.37 7.66 1rj4B1 LEU 16 HA -0.04 0.06 0.40 -0.75 4.35 4.02 1rj4B1 LEU 16 HB2 -0.02 -0.02 0.05 -0.04 1.64 1.60 1rj4B1 LEU 16 HB3 -0.03 0.10 0.06 -0.04 1.64 1.74 1rj4B1 LEU 16 HG -0.03 0.02 -0.29 -0.04 1.64 1.30 1rj4B1 LEU 16 HD13 -0.02 -0.00 0.00 -0.04 0.93 0.87 1rj4B1 LEU 16 HD23 -0.03 0.01 -0.15 -0.04 0.89 0.69 1rj4B1 CYS 17 H -0.06 0.59 -0.13 -0.55 8.50 8.35 1rj4B1 CYS 17 HA -0.04 0.01 0.42 -0.75 4.58 4.21 1rj4B1 CYS 17 HB2 -0.02 -0.02 0.06 -0.04 2.97 2.95 1rj4B1 CYS 17 HB3 -0.07 0.13 0.15 -0.04 2.97 3.14 1rj4B1 LEU 18 H -0.25 0.59 -0.12 -0.55 8.37 8.05 1rj4B1 LEU 18 HA -0.14 0.00 0.35 -0.75 4.35 3.81 1rj4B1 LEU 18 HB2 -0.61 0.17 0.11 -0.04 1.64 1.27 1rj4B1 LEU 18 HB3 -0.28 0.02 0.10 -0.04 1.64 1.44 1rj4B1 LEU 18 HG -0.13 -0.02 -0.10 -0.04 1.64 1.35 1rj4B1 LEU 18 HD13 -0.13 -0.01 -0.09 -0.04 0.93 0.66 1rj4B1 LEU 18 HD23 -0.32 -0.00 -0.06 -0.04 0.89 0.46 1rj4B1 LYS 19 H -0.11 0.57 -0.09 -0.55 8.42 8.23 1rj4B1 LYS 19 HA -0.05 0.02 0.36 -0.75 4.32 3.89 1rj4B1 LYS 19 HB2 -0.05 0.08 0.13 -0.04 1.87 1.99 1rj4B1 LYS 19 HB3 -0.04 -0.03 -0.00 -0.04 1.79 1.68 1rj4B1 LYS 19 HG2 -0.04 -0.03 0.01 -0.04 1.46 1.36 1rj4B1 LYS 19 HG3 -0.08 -0.01 0.07 -0.04 1.46 1.40 1rj4B1 LYS 19 HD2 -0.04 0.02 -0.11 -0.04 1.69 1.51 1rj4B1 LYS 19 HD3 -0.03 -0.02 -0.03 -0.04 1.68 1.55 1rj4B1 LYS 19 HE2 -0.03 0.00 -0.02 -0.04 2.99 2.90 1rj4B1 LYS 19 HE3 -0.04 -0.04 -0.02 -0.04 2.99 2.85 1rj4B1 THR 20 H -0.05 0.48 -0.29 -0.55 8.28 7.87 1rj4B1 THR 20 HA -0.02 0.03 0.41 -0.75 4.39 4.05 1rj4B1 THR 20 HB -0.03 0.05 0.14 -0.04 4.32 4.44 1rj4B1 THR 20 HG23 -0.01 -0.02 -0.09 -0.04 1.22 1.06 1rj4B1 LEU 21 H -0.04 0.65 0.01 -0.55 8.37 8.44 1rj4B1 LEU 21 HA -0.02 0.01 0.40 -0.75 4.35 3.99 1rj4B1 LEU 21 HB2 -0.04 0.08 0.13 -0.04 1.64 1.77 1rj4B1 LEU 21 HB3 -0.02 -0.07 -0.00 -0.04 1.64 1.51 1rj4B1 LEU 21 HG -0.02 0.10 0.08 -0.04 1.64 1.76 1rj4B1 LEU 21 HD13 -0.01 -0.01 -0.05 -0.04 0.93 0.81 1rj4B1 LEU 21 HD23 -0.01 -0.01 0.00 -0.04 0.89 0.83 1rj4B1 LEU 22 H -0.04 0.62 -0.13 -0.55 8.37 8.27 1rj4B1 LEU 22 HA -0.02 0.01 0.39 -0.75 4.35 3.98 1rj4B1 LEU 22 HB2 -0.03 0.10 0.04 -0.04 1.64 1.70 1rj4B1 LEU 22 HB3 -0.02 -0.06 0.03 -0.04 1.64 1.55 1rj4B1 LEU 22 HG -0.04 0.11 0.06 -0.04 1.64 1.73 1rj4B1 LEU 22 HD13 -0.03 -0.03 -0.08 -0.04 0.93 0.75 1rj4B1 LEU 22 HD23 -0.02 -0.03 -0.06 -0.04 0.89 0.74 1rj4B1 SER 23 H -0.02 0.32 -0.56 -0.55 8.46 7.64 1rj4B1 SER 23 HA -0.01 0.03 0.50 -0.75 4.49 4.25 1rj4B1 SER 23 HB2 -0.02 0.13 0.15 -0.04 3.95 4.17 1rj4B1 SER 23 HB3 -0.01 0.14 0.12 -0.04 3.93 4.14 1rj4B1 ASP 24 H -0.01 0.42 -0.36 -0.55 8.40 7.89 1rj4B1 ASP 24 HA -0.01 0.10 0.80 -0.75 4.63 4.76 1rj4B1 ASP 24 HB2 -0.01 0.11 0.06 -0.04 2.71 2.84 1rj4B1 ASP 24 HB3 -0.01 0.05 0.14 -0.04 2.70 2.84 1rj4B1 LYS 25 H -0.00 0.18 0.18 -0.55 8.42 8.22 1rj4B1 LYS 25 HA -0.00 0.13 0.34 -0.75 4.32 4.03 1rj4B1 LYS 25 HB2 -0.00 -0.02 0.06 -0.04 1.87 1.87 1rj4B1 LYS 25 HB3 -0.00 0.01 0.09 -0.04 1.79 1.85 1rj4B1 LYS 25 HG2 -0.00 0.05 0.06 -0.04 1.46 1.53 1rj4B1 LYS 25 HG3 -0.00 0.01 0.16 -0.04 1.46 1.59 1rj4B1 LYS 25 HD2 -0.00 -0.02 0.04 -0.04 1.69 1.67 1rj4B1 LYS 25 HD3 -0.00 -0.00 0.03 -0.04 1.68 1.67 1rj4B1 LYS 25 HE2 -0.00 0.02 0.03 -0.04 2.99 3.00 1rj4B1 LYS 25 HE3 -0.00 0.02 0.05 -0.04 2.99 3.02 1rj4B1 ARG 26 H -0.00 0.09 -0.28 -0.55 8.46 7.72 1rj4B1 ARG 26 HA -0.00 0.11 0.49 -0.75 4.34 4.18 1rj4B1 ARG 26 HB2 -0.00 0.05 -0.03 -0.04 1.90 1.88 1rj4B1 ARG 26 HB3 0.00 -0.04 0.06 -0.04 1.80 1.79 1rj4B1 ARG 26 HG2 0.00 0.02 0.01 -0.04 1.67 1.66 1rj4B1 ARG 26 HG3 -0.00 -0.05 -0.01 -0.04 1.67 1.57 1rj4B1 ARG 26 HD2 0.00 -0.00 -0.02 -0.04 3.22 3.16 1rj4B1 ARG 26 HD3 0.00 0.02 -0.02 -0.04 3.22 3.19 1rj4B1 SER 27 H -0.00 0.56 -0.36 -0.55 8.46 8.11 1rj4B1 SER 27 HA -0.00 0.02 0.40 -0.75 4.49 4.15 1rj4B1 SER 27 HB2 -0.01 -0.13 -0.09 -0.04 3.95 3.69 1rj4B1 SER 27 HB3 -0.01 0.15 0.08 -0.04 3.93 4.11 1rj4B1 ALA 28 H -0.00 0.26 -0.16 -0.55 8.40 7.95 1rj4B1 ALA 28 HA -0.00 0.01 0.32 -0.75 4.34 3.91 1rj4B1 ALA 28 HB3 -0.00 0.01 0.08 -0.04 1.41 1.46 1rj4B1 THR 29 H 0.00 0.07 -0.33 -0.55 8.28 7.47 1rj4B1 THR 29 HA 0.00 0.27 1.07 -0.75 4.39 4.98 1rj4B1 THR 29 HB 0.00 -0.03 0.06 -0.04 4.32 4.31 1rj4B1 THR 29 HG23 0.00 -0.01 -0.12 -0.04 1.22 1.05 1rj4B1 GLY 30 H 0.00 0.39 0.02 -0.55 8.43 8.29 1rj4B1 GLY 30 HA2 0.00 -0.08 0.37 -0.51 4.01 3.79 1rj4B1 GLY 30 HA3 0.00 0.04 0.33 -0.51 4.01 3.88 1rj4B1 ASP 31 H 0.00 0.00 0.17 -0.55 8.40 8.02 1rj4B1 ASP 31 HA 0.01 0.26 0.71 -0.75 4.63 4.85 1rj4B1 ASP 31 HB2 0.01 -0.10 0.24 -0.04 2.71 2.82 1rj4B1 ASP 31 HB3 0.01 0.13 0.15 -0.04 2.70 2.95 1rj4B1 ILE 32 H 0.01 0.21 0.15 -0.55 8.25 8.07 1rj4B1 ILE 32 HA 0.01 0.12 0.34 -0.75 4.18 3.89 1rj4B1 ILE 32 HB 0.01 -0.02 0.10 -0.04 1.89 1.95 1rj4B1 ILE 32 HG12 0.01 0.06 0.05 -0.04 1.49 1.57 1rj4B1 ILE 32 HG13 0.01 -0.11 0.14 -0.04 1.21 1.21 1rj4B1 ILE 32 HG23 0.01 0.02 -0.08 -0.04 0.93 0.84 1rj4B1 ILE 32 HD13 0.01 0.04 0.03 -0.04 0.88 0.92 1rj4B1 THR 33 H 0.01 0.13 -0.05 -0.55 8.28 7.82 1rj4B1 THR 33 HA 0.01 0.10 0.37 -0.75 4.39 4.12 1rj4B1 THR 33 HB 0.01 -0.06 0.06 -0.04 4.32 4.29 1rj4B1 THR 33 HG23 0.01 0.03 -0.08 -0.04 1.22 1.15 1rj4B1 THR 34 H 0.01 0.07 -0.41 -0.55 8.28 7.39 1rj4B1 THR 34 HA 0.01 0.05 0.38 -0.75 4.39 4.08 1rj4B1 THR 34 HB 0.00 0.14 0.07 -0.04 4.32 4.49 1rj4B1 THR 34 HG23 0.00 0.02 -0.12 -0.04 1.22 1.08 1rj4B1 LEU 35 H 0.01 0.46 -0.25 -0.55 8.37 8.04 1rj4B1 LEU 35 HA 0.00 0.01 0.37 -0.75 4.35 3.97 1rj4B1 LEU 35 HB2 0.01 0.15 0.08 -0.04 1.64 1.84 1rj4B1 LEU 35 HB3 0.00 -0.05 -0.01 -0.04 1.64 1.54 1rj4B1 LEU 35 HG 0.00 0.31 -0.16 -0.04 1.64 1.76 1rj4B1 LEU 35 HD13 0.01 -0.02 -0.15 -0.04 0.93 0.72 1rj4B1 LEU 35 HD23 -0.00 -0.01 -0.11 -0.04 0.89 0.74 1rj4B1 ALA 36 H 0.01 0.46 -0.27 -0.55 8.40 8.05 1rj4B1 ALA 36 HA 0.01 0.02 0.43 -0.75 4.34 4.05 1rj4B1 ALA 36 HB3 0.01 0.06 0.06 -0.04 1.41 1.50 1rj4B1 LEU 37 H 0.01 0.54 -0.06 -0.55 8.37 8.31 1rj4B1 LEU 37 HA 0.01 -0.02 0.35 -0.75 4.35 3.94 1rj4B1 LEU 37 HB2 0.01 0.09 0.13 -0.04 1.64 1.83 1rj4B1 LEU 37 HB3 0.01 -0.05 -0.01 -0.04 1.64 1.55 1rj4B1 LEU 37 HG 0.01 0.12 0.02 -0.04 1.64 1.74 1rj4B1 LEU 37 HD13 0.01 -0.01 -0.08 -0.04 0.93 0.80 1rj4B1 LEU 37 HD23 0.01 -0.01 0.00 -0.04 0.89 0.85 1rj4B1 ILE 38 H 0.00 0.56 -0.33 -0.55 8.25 7.94 1rj4B1 ILE 38 HA 0.00 -0.01 0.46 -0.75 4.18 3.87 1rj4B1 ILE 38 HB -0.00 0.19 0.13 -0.04 1.89 2.17 1rj4B1 ILE 38 HG12 -0.00 -0.12 -0.01 -0.04 1.49 1.32 1rj4B1 ILE 38 HG13 0.00 0.22 0.02 -0.04 1.21 1.41 1rj4B1 ILE 38 HG23 -0.00 -0.01 -0.12 -0.04 0.93 0.76 1rj4B1 ILE 38 HD13 -0.00 -0.02 -0.20 -0.04 0.88 0.62 1rj4B1 MET 39 H 0.00 0.52 -0.16 -0.55 8.47 8.28 1rj4B1 MET 39 HA 0.00 0.01 0.39 -0.75 4.52 4.17 1rj4B1 MET 39 HB2 0.01 0.18 0.21 -0.04 2.15 2.50 1rj4B1 MET 39 HB3 0.01 -0.06 0.01 -0.04 2.03 1.95 1rj4B1 MET 39 HG2 0.00 0.21 0.06 -0.04 2.63 2.86 1rj4B1 MET 39 HG3 0.00 -0.03 -0.06 -0.04 2.56 2.43 1rj4B1 MET 39 HE3 -0.00 -0.01 0.04 -0.04 2.10 2.08 1rj4B1 VAL 40 H 0.01 0.54 -0.13 -0.55 8.24 8.11 1rj4B1 VAL 40 HA 0.02 -0.01 0.39 -0.75 4.13 3.78 1rj4B1 VAL 40 HB 0.01 0.11 0.11 -0.04 2.12 2.32 1rj4B1 VAL 40 HG13 0.02 -0.02 -0.05 -0.04 0.97 0.88 1rj4B1 VAL 40 HG23 0.02 0.06 -0.04 -0.04 0.95 0.95 1rj4B1 ASP 41 H 0.01 0.59 -0.19 -0.55 8.40 8.26 1rj4B1 ASP 41 HA 0.01 -0.00 0.47 -0.75 4.63 4.35 1rj4B1 ASP 41 HB2 0.00 0.18 0.19 -0.04 2.71 3.04 1rj4B1 ASP 41 HB3 0.00 -0.05 0.00 -0.04 2.70 2.61 1rj4B1 ALA 42 H 0.01 0.47 -0.29 -0.55 8.40 8.04 1rj4B1 ALA 42 HA 0.00 0.01 0.47 -0.75 4.34 4.07 1rj4B1 ALA 42 HB3 0.00 0.03 0.09 -0.04 1.41 1.50 1rj4B1 ILE 43 H 0.02 0.53 -0.12 -0.55 8.25 8.13 1rj4B1 ILE 43 HA 0.04 0.01 0.45 -0.75 4.18 3.92 1rj4B1 ILE 43 HB 0.03 0.11 0.13 -0.04 1.89 2.12 1rj4B1 ILE 43 HG12 0.03 -0.06 -0.12 -0.04 1.49 1.31 1rj4B1 ILE 43 HG13 0.02 0.19 -0.00 -0.04 1.21 1.38 1rj4B1 ILE 43 HG23 0.05 -0.02 -0.08 -0.04 0.93 0.84 1rj4B1 ILE 43 HD13 0.03 -0.00 -0.17 -0.04 0.88 0.70 1rj4B1 LYS 44 H 0.02 0.68 -0.11 -0.55 8.42 8.46 1rj4B1 LYS 44 HA 0.04 -0.03 0.44 -0.75 4.32 4.02 1rj4B1 LYS 44 HB2 0.02 0.08 0.14 -0.04 1.87 2.07 1rj4B1 LYS 44 HB3 0.01 0.16 0.21 -0.04 1.79 2.13 1rj4B1 LYS 44 HG2 0.01 -0.01 -0.09 -0.04 1.46 1.33 1rj4B1 LYS 44 HG3 0.02 -0.04 0.05 -0.04 1.46 1.46 1rj4B1 LYS 44 HD2 0.02 -0.01 -0.03 -0.04 1.69 1.62 1rj4B1 LYS 44 HD3 0.01 0.00 -0.01 -0.04 1.68 1.65 1rj4B1 LYS 44 HE2 0.01 -0.01 -0.02 -0.04 2.99 2.93 1rj4B1 LYS 44 HE3 0.01 0.02 -0.01 -0.04 2.99 2.97 1rj4B1 ALA 45 H 0.01 0.49 -0.24 -0.55 8.40 8.11 1rj4B1 ALA 45 HA -0.01 0.02 0.40 -0.75 4.34 4.00 1rj4B1 ALA 45 HB3 -0.00 0.04 0.11 -0.04 1.41 1.52 1rj4B1 LYS 46 H 0.01 0.51 -0.10 -0.55 8.42 8.28 1rj4B1 LYS 46 HA -0.02 0.03 0.50 -0.75 4.32 4.07 1rj4B1 LYS 46 HB2 0.04 0.12 0.14 -0.04 1.87 2.12 1rj4B1 LYS 46 HB3 0.03 -0.05 -0.01 -0.04 1.79 1.72 1rj4B1 LYS 46 HG2 0.01 0.10 0.06 -0.04 1.46 1.58 1rj4B1 LYS 46 HG3 0.02 -0.02 -0.05 -0.04 1.46 1.37 1rj4B1 LYS 46 HD2 0.01 -0.05 0.02 -0.04 1.69 1.63 1rj4B1 LYS 46 HD3 -0.01 -0.02 0.03 -0.04 1.68 1.64 1rj4B1 LYS 46 HE2 -0.00 0.02 -0.03 -0.04 2.99 2.94 1rj4B1 LYS 46 HE3 0.00 0.01 -0.02 -0.04 2.99 2.94 1rj4B1 ALA 47 H 0.05 0.71 -0.10 -0.55 8.40 8.50 1rj4B1 ALA 47 HA 0.09 -0.01 0.45 -0.75 4.34 4.13 1rj4B1 ALA 47 HB3 0.18 0.02 0.08 -0.04 1.41 1.65 1rj4B1 ASN 48 H -0.00 0.68 -0.12 -0.55 8.53 8.54 1rj4B1 ASN 48 HA -0.04 -0.00 0.48 -0.75 4.76 4.45 1rj4B1 ASN 48 HB2 -0.02 0.20 0.25 -0.04 2.88 3.28 1rj4B1 ASN 48 HB3 -0.03 -0.05 0.04 -0.04 2.79 2.71 1rj4B1 ASN 48 HD21 0.01 -0.04 0.00 -0.04 7.03 6.96 1rj4B1 ASN 48 HD22 0.00 0.07 -0.08 -0.04 7.74 7.69 1rj4B1 GLN 49 H -0.07 0.53 -0.22 -0.55 8.47 8.16 1rj4B1 GLN 49 HA -0.10 -0.01 0.37 -0.75 4.36 3.87 1rj4B1 GLN 49 HB2 -0.06 0.16 0.19 -0.04 2.15 2.40 1rj4B1 GLN 49 HB3 -0.09 0.14 0.19 -0.04 2.02 2.21 1rj4B1 GLN 49 HG2 -0.09 -0.06 -0.04 -0.04 2.40 2.17 1rj4B1 GLN 49 HG3 -0.06 -0.02 0.06 -0.04 2.39 2.32 1rj4B1 GLN 49 HE21 -0.02 -0.01 -0.02 -0.04 6.97 6.88 1rj4B1 GLN 49 HE22 -0.04 -0.02 -0.01 -0.04 7.69 7.58 1rj4B1 ALA 50 H -0.26 0.53 -0.21 -0.55 8.40 7.91 1rj4B1 ALA 50 HA -0.54 -0.01 0.52 -0.75 4.34 3.55 1rj4B1 ALA 50 HB3 -0.87 0.02 0.07 -0.04 1.41 0.59 1rj4B1 ALA 51 H -0.32 0.60 -0.11 -0.55 8.40 8.02 1rj4B1 ALA 51 HA -0.23 0.02 0.50 -0.75 4.34 3.87 1rj4B1 ALA 51 HB3 -0.07 0.03 0.10 -0.04 1.41 1.43 1rj4B1 VAL 52 H -0.17 0.51 -0.21 -0.55 8.24 7.82 1rj4B1 VAL 52 HA -0.07 0.03 0.47 -0.75 4.13 3.80 1rj4B1 VAL 52 HB -0.11 0.15 0.17 -0.04 2.12 2.30 1rj4B1 VAL 52 HG13 -0.05 -0.02 -0.11 -0.04 0.97 0.75 1rj4B1 VAL 52 HG23 -0.06 0.03 0.03 -0.04 0.95 0.92 1rj4B1 THR 53 H -0.25 0.47 -0.13 -0.55 8.28 7.82 1rj4B1 THR 53 HA -0.10 0.01 0.38 -0.75 4.39 3.93 1rj4B1 THR 53 HB -0.55 0.09 0.13 -0.04 4.32 3.94 1rj4B1 THR 53 HG23 -0.10 -0.03 -0.07 -0.04 1.22 0.98 1rj4B1 ILE 54 H -0.34 0.45 -0.35 -0.55 8.25 7.46 1rj4B1 ILE 54 HA -0.06 0.01 0.42 -0.75 4.18 3.79 1rj4B1 ILE 54 HB -0.16 0.11 0.16 -0.04 1.89 1.95 1rj4B1 ILE 54 HG12 0.06 -0.06 -0.01 -0.04 1.49 1.44 1rj4B1 ILE 54 HG13 -0.85 0.09 0.04 -0.04 1.21 0.45 1rj4B1 ILE 54 HG23 0.03 -0.03 -0.11 -0.04 0.93 0.78 1rj4B1 ILE 54 HD13 -0.03 -0.04 -0.21 -0.04 0.88 0.55 1rj4B1 SER 55 H -0.08 0.52 -0.12 -0.55 8.46 8.23 1rj4B1 SER 55 HA -0.05 0.03 0.43 -0.75 4.49 4.14 1rj4B1 SER 55 HB2 -0.02 0.06 0.16 -0.04 3.95 4.11 1rj4B1 SER 55 HB3 0.01 0.09 0.20 -0.04 3.93 4.19 1rj4B1 LYS 56 H 0.01 0.58 -0.07 -0.55 8.42 8.39 1rj4B1 LYS 56 HA 0.13 -0.02 0.33 -0.75 4.32 4.00 1rj4B1 LYS 56 HB2 0.01 0.09 0.11 -0.04 1.87 2.04 1rj4B1 LYS 56 HB3 0.04 -0.03 -0.00 -0.04 1.79 1.76 1rj4B1 LYS 56 HG2 0.03 -0.05 0.05 -0.04 1.46 1.44 1rj4B1 LYS 56 HG3 0.01 0.11 0.08 -0.04 1.46 1.62 1rj4B1 LYS 56 HD2 -0.01 0.00 -0.05 -0.04 1.69 1.58 1rj4B1 LYS 56 HD3 0.01 -0.02 -0.01 -0.04 1.68 1.62 1rj4B1 LYS 56 HE2 -0.00 -0.02 -0.01 -0.04 2.99 2.92 1rj4B1 LYS 56 HE3 -0.02 0.01 -0.03 -0.04 2.99 2.92 1rj4B1 LEU 57 H 0.04 0.43 -0.44 -0.55 8.37 7.86 1rj4B1 LEU 57 HA 0.14 0.04 0.49 -0.75 4.35 4.26 1rj4B1 LEU 57 HB2 0.13 0.12 0.13 -0.04 1.64 1.98 1rj4B1 LEU 57 HB3 0.25 -0.06 -0.06 -0.04 1.64 1.73 1rj4B1 LEU 57 HG 0.11 0.02 0.00 -0.04 1.64 1.73 1rj4B1 LEU 57 HD13 0.14 -0.02 -0.09 -0.04 0.93 0.92 1rj4B1 LEU 57 HD23 0.30 -0.01 -0.00 -0.04 0.89 1.13 1rj4B1 ARG 58 H 0.02 0.49 -0.14 -0.55 8.46 8.28 1rj4B1 ARG 58 HA 0.03 0.01 0.42 -0.75 4.34 4.05 1rj4B1 ARG 58 HB2 -0.18 0.16 0.21 -0.04 1.90 2.05 1rj4B1 ARG 58 HB3 -0.18 -0.09 0.04 -0.04 1.80 1.54 1rj4B1 ARG 58 HG2 0.02 -0.06 -0.02 -0.04 1.67 1.57 1rj4B1 ARG 58 HG3 0.02 0.21 0.04 -0.04 1.67 1.90 1rj4B1 ARG 58 HD2 -0.03 0.01 -0.23 -0.04 3.22 2.93 1rj4B1 ARG 58 HD3 -0.09 -0.03 -0.08 -0.04 3.22 2.98 1rj4B1 HIS 59 H 0.03 0.30 -0.32 -0.55 8.41 7.88 1rj4B1 HIS 59 HA 0.03 0.10 0.71 -0.75 4.63 4.71 1rj4B1 HIS 59 HB2 0.02 0.06 0.10 -0.04 3.26 3.40 1rj4B1 HIS 59 HB3 0.02 -0.04 -0.02 -0.04 3.20 3.11 1rj4B1 HIS 59 HD2 -0.00 -0.02 -0.19 -0.04 6.97 6.71 1rj4B1 HIS 59 HE1 0.00 -0.03 -0.03 -0.04 7.75 7.65 1rj4B1 SER 60 H 0.13 0.53 -0.02 -0.55 8.46 8.56 1rj4B1 SER 60 HA 0.08 -0.03 0.28 -0.75 4.49 4.06 1rj4B1 SER 60 HB2 0.07 -0.08 0.16 -0.04 3.95 4.05 1rj4B1 SER 60 HB3 0.09 0.07 0.17 -0.04 3.93 4.22 1rj4B1 ASN 61 H 0.07 0.62 -0.87 -0.55 8.53 7.80 1rj4B1 ASN 61 HA 0.04 0.02 0.31 -0.75 4.76 4.38 1rj4B1 ASN 61 HB2 0.03 0.02 -0.17 -0.04 2.88 2.71 1rj4B1 ASN 61 HB3 0.01 -0.07 0.11 -0.04 2.79 2.79 1rj4B1 ASN 61 HD21 0.03 -0.07 0.03 -0.04 7.03 6.98 1rj4B1 ASN 61 HD22 0.04 -0.04 -0.07 -0.04 7.74 7.63 1rj4B1 PRO 62 HA 0.03 0.10 0.56 -0.51 4.44 4.63 1rj4B1 PRO 62 HB2 0.36 -0.10 -0.04 -0.04 2.28 2.47 1rj4B1 PRO 62 HB3 0.30 0.13 -0.02 -0.04 2.02 2.39 1rj4B1 PRO 62 HG2 0.11 -0.05 -0.07 -0.04 2.03 1.99 1rj4B1 PRO 62 HG3 0.15 -0.01 -0.07 -0.04 2.03 2.06 1rj4B1 PRO 62 HD2 0.05 0.01 0.13 -0.04 3.68 3.83 1rj4B1 PRO 62 HD3 0.09 0.29 -0.15 -0.04 3.65 3.84 1rj4B1 PRO 63 HA -0.17 0.10 0.41 -0.51 4.44 4.27 1rj4B1 PRO 63 HB2 -0.63 -0.13 0.03 -0.04 2.28 1.51 1rj4B1 PRO 63 HB3 -0.36 0.03 0.17 -0.04 2.02 1.82 1rj4B1 PRO 63 HG2 -1.30 0.03 0.09 -0.04 2.03 0.81 1rj4B1 PRO 63 HG3 -0.49 0.10 0.12 -0.04 2.03 1.72 1rj4B1 PRO 63 HD2 -0.83 0.04 0.15 -0.04 3.68 3.00 1rj4B1 PRO 63 HD3 -0.41 0.21 0.24 -0.04 3.65 3.65 1rj4B1 ALA 64 H -0.09 0.15 0.20 -0.55 8.40 8.12 1rj4B1 ALA 64 HA 0.00 0.16 0.46 -0.75 4.34 4.21 1rj4B1 ALA 64 HB3 -0.02 0.02 0.13 -0.04 1.41 1.50 1rj4B1 ALA 65 H -0.08 0.05 -0.17 -0.55 8.40 7.65 1rj4B1 ALA 65 HA 0.07 0.10 0.38 -0.75 4.34 4.13 1rj4B1 ALA 65 HB3 0.04 0.02 0.06 -0.04 1.41 1.49 1rj4B1 TRP 66 H 0.17 0.32 -0.58 -0.55 7.97 7.33 1rj4B1 TRP 66 HA 0.09 0.20 0.79 -0.75 4.62 4.94 1rj4B1 TRP 66 HB2 0.10 0.14 -0.04 -0.04 3.23 3.39 1rj4B1 TRP 66 HB3 0.23 -0.04 0.02 -0.04 3.23 3.40 1rj4B1 TRP 66 HD1 0.18 0.08 -0.53 -0.04 7.22 6.91 1rj4B1 TRP 66 HE1 0.11 -0.02 0.03 -0.04 10.20 10.28 1rj4B1 TRP 66 HE3 0.09 0.06 0.00 -0.04 7.59 7.71 1rj4B1 TRP 66 HZ2 -0.02 -0.07 -0.03 -0.04 7.44 7.28 1rj4B1 TRP 66 HZ3 0.03 0.04 0.01 -0.04 7.13 7.18 1rj4B1 TRP 66 HH2 -0.01 -0.01 -0.01 -0.04 7.19 7.12 1rj4B1 LYS 67 H 0.15 0.33 -0.18 -0.55 8.42 8.17 1rj4B1 LYS 67 HA 0.11 0.08 0.33 -0.75 4.32 4.08 1rj4B1 LYS 67 HB2 0.06 0.10 0.17 -0.04 1.87 2.15 1rj4B1 LYS 67 HB3 0.03 -0.03 0.12 -0.04 1.79 1.87 1rj4B1 LYS 67 HG2 0.02 -0.06 -0.04 -0.04 1.46 1.34 1rj4B1 LYS 67 HG3 0.04 0.05 0.07 -0.04 1.46 1.57 1rj4B1 LYS 67 HD2 0.02 0.05 0.03 -0.04 1.69 1.75 1rj4B1 LYS 67 HD3 0.01 -0.04 0.03 -0.04 1.68 1.64 1rj4B1 LYS 67 HE2 0.01 -0.04 0.01 -0.04 2.99 2.93 1rj4B1 LYS 67 HE3 0.01 0.06 0.03 -0.04 2.99 3.05 1rj4B1 GLY 68 H 0.02 0.21 -0.11 -0.55 8.43 8.01 1rj4B1 GLY 68 HA2 -0.04 0.03 0.46 -0.51 4.01 3.96 1rj4B1 GLY 68 HA3 -0.06 0.08 0.28 -0.51 4.01 3.80 1rj4B1 PRO 69 HA -0.38 0.02 0.40 -0.51 4.44 3.97 1rj4B1 PRO 69 HB2 -0.90 0.04 0.02 -0.04 2.28 1.40 1rj4B1 PRO 69 HB3 -1.26 -0.00 -0.14 -0.04 2.02 0.58 1rj4B1 PRO 69 HG2 -0.14 0.22 0.12 -0.04 2.03 2.19 1rj4B1 PRO 69 HG3 -0.22 0.11 0.04 -0.04 2.03 1.92 1rj4B1 PRO 69 HD2 0.02 -0.03 -0.36 -0.04 3.68 3.26 1rj4B1 PRO 69 HD3 -0.06 0.03 0.05 -0.04 3.65 3.63 1rj4B1 LEU 70 H -0.00 0.69 -0.32 -0.55 8.37 8.19 1rj4B1 LEU 70 HA 0.21 -0.03 0.42 -0.75 4.35 4.20 1rj4B1 LEU 70 HB2 0.12 0.17 0.12 -0.04 1.64 2.01 1rj4B1 LEU 70 HB3 0.11 -0.04 -0.05 -0.04 1.64 1.62 1rj4B1 LEU 70 HG 0.34 0.05 0.03 -0.04 1.64 2.01 1rj4B1 LEU 70 HD13 0.30 -0.02 -0.24 -0.04 0.93 0.93 1rj4B1 LEU 70 HD23 0.35 -0.02 0.00 -0.04 0.89 1.18 1rj4B1 LYS 71 H -0.01 0.52 -0.05 -0.55 8.42 8.33 1rj4B1 LYS 71 HA -0.07 0.03 0.45 -0.75 4.32 3.97 1rj4B1 LYS 71 HB2 -0.01 0.04 0.12 -0.04 1.87 1.98 1rj4B1 LYS 71 HB3 -0.04 -0.07 0.08 -0.04 1.79 1.72 1rj4B1 LYS 71 HG2 -0.03 -0.05 0.09 -0.04 1.46 1.43 1rj4B1 LYS 71 HG3 -0.01 0.60 0.25 -0.04 1.46 2.26 1rj4B1 LYS 71 HD2 0.01 -0.04 0.01 -0.04 1.69 1.63 1rj4B1 LYS 71 HD3 -0.01 -0.04 0.02 -0.04 1.68 1.61 1rj4B1 LYS 71 HE2 -0.00 0.02 -0.02 -0.04 2.99 2.95 1rj4B1 LYS 71 HE3 0.00 -0.03 -0.20 -0.04 2.99 2.72 1rj4B1 ASN 72 H -0.08 0.61 -0.12 -0.55 8.53 8.39 1rj4B1 ASN 72 HA 0.24 0.02 0.50 -0.75 4.76 4.77 1rj4B1 ASN 72 HB2 -0.64 0.11 0.11 -0.04 2.88 2.41 1rj4B1 ASN 72 HB3 -0.39 -0.06 0.04 -0.04 2.79 2.34 1rj4B1 ASN 72 HD21 -0.20 -0.08 -0.02 -0.04 7.03 6.69 1rj4B1 ASN 72 HD22 -0.45 0.03 -0.13 -0.04 7.74 7.15 1rj4B1 CYS 73 H 0.13 0.69 -0.08 -0.55 8.50 8.68 1rj4B1 CYS 73 HA 0.37 -0.03 0.45 -0.75 4.58 4.62 1rj4B1 CYS 73 HB2 0.33 0.19 0.18 -0.04 2.97 3.64 1rj4B1 CYS 73 HB3 0.48 -0.10 -0.01 -0.04 2.97 3.31 1rj4B1 ALA 74 H 0.08 0.46 -0.43 -0.55 8.40 7.95 1rj4B1 ALA 74 HA 0.08 -0.03 0.33 -0.75 4.34 3.97 1rj4B1 ALA 74 HB3 -0.14 0.06 0.10 -0.04 1.41 1.38 1rj4B1 PHE 75 H 0.09 0.39 -0.21 -0.55 8.34 8.06 1rj4B1 PHE 75 HA 0.05 0.01 0.51 -0.75 4.62 4.43 1rj4B1 PHE 75 HB2 0.05 0.18 0.22 -0.04 3.15 3.56 1rj4B1 PHE 75 HB3 0.04 -0.07 0.04 -0.04 3.06 3.03 1rj4B1 PHE 75 HD2 0.01 -0.02 0.03 -0.04 7.28 7.26 1rj4B1 PHE 75 HE2 -0.00 -0.02 -0.02 -0.04 7.38 7.30 1rj4B1 PHE 75 HZ 0.00 -0.01 -0.01 -0.04 7.32 7.26 1rj4B1 SER 76 H 0.24 0.51 -0.09 -0.55 8.46 8.58 1rj4B1 SER 76 HA 0.06 -0.02 0.36 -0.75 4.49 4.13 1rj4B1 SER 76 HB2 0.03 0.08 0.20 -0.04 3.95 4.22 1rj4B1 SER 76 HB3 -0.12 -0.01 0.08 -0.04 3.93 3.84 1rj4B1 TYR 77 H 0.20 0.73 -0.05 -0.55 8.29 8.62 1rj4B1 TYR 77 HA 0.04 -0.03 0.58 -0.75 4.56 4.39 1rj4B1 TYR 77 HB2 0.01 0.15 0.08 -0.04 3.06 3.27 1rj4B1 TYR 77 HB3 -0.00 -0.03 0.03 -0.04 2.98 2.93 1rj4B1 TYR 77 HD2 0.05 0.06 0.03 -0.04 7.15 7.24 1rj4B1 TYR 77 HE2 0.12 -0.03 0.01 -0.04 6.85 6.91 1rj4B1 LYS 78 H 0.13 0.47 -0.36 -0.55 8.42 8.10 1rj4B1 LYS 78 HA 0.08 0.01 0.51 -0.75 4.32 4.16 1rj4B1 LYS 78 HB2 0.07 0.12 0.16 -0.04 1.87 2.17 1rj4B1 LYS 78 HB3 0.16 0.14 0.22 -0.04 1.79 2.26 1rj4B1 LYS 78 HG2 0.09 -0.05 -0.14 -0.04 1.46 1.31 1rj4B1 LYS 78 HG3 0.06 -0.03 0.05 -0.04 1.46 1.49 1rj4B1 LYS 78 HD2 0.09 0.02 -0.00 -0.04 1.69 1.76 1rj4B1 LYS 78 HD3 0.22 0.00 -0.01 -0.04 1.68 1.86 1rj4B1 LYS 78 HE2 0.12 -0.01 -0.02 -0.04 2.99 3.05 1rj4B1 LYS 78 HE3 0.08 -0.02 -0.03 -0.04 2.99 2.98 1rj4B1 VAL 79 H 0.08 0.58 -0.08 -0.55 8.24 8.27 1rj4B1 VAL 79 HA 0.04 0.02 0.42 -0.75 4.13 3.86 1rj4B1 VAL 79 HB 0.01 0.20 0.20 -0.04 2.12 2.50 1rj4B1 VAL 79 HG13 0.01 -0.03 -0.09 -0.04 0.97 0.82 1rj4B1 VAL 79 HG23 0.05 0.04 0.04 -0.04 0.95 1.04 1rj4B1 ILE 80 H -0.01 0.50 -0.08 -0.55 8.25 8.10 1rj4B1 ILE 80 HA -0.00 -0.06 0.43 -0.75 4.18 3.80 1rj4B1 ILE 80 HB 0.03 0.10 0.18 -0.04 1.89 2.16 1rj4B1 ILE 80 HG12 -0.09 -0.07 0.08 -0.04 1.49 1.38 1rj4B1 ILE 80 HG13 -0.15 0.21 0.10 -0.04 1.21 1.32 1rj4B1 ILE 80 HG23 0.05 -0.02 -0.12 -0.04 0.93 0.80 1rj4B1 ILE 80 HD13 -0.48 -0.03 -0.08 -0.04 0.88 0.25 1rj4B1 LEU 81 H 0.07 0.62 -0.14 -0.55 8.37 8.37 1rj4B1 LEU 81 HA 0.05 0.00 0.46 -0.75 4.35 4.11 1rj4B1 LEU 81 HB2 0.06 0.12 0.15 -0.04 1.64 1.93 1rj4B1 LEU 81 HB3 0.04 -0.03 0.04 -0.04 1.64 1.65 1rj4B1 LEU 81 HG 0.13 -0.04 0.01 -0.04 1.64 1.70 1rj4B1 LEU 81 HD13 0.06 0.03 -0.11 -0.04 0.93 0.87 1rj4B1 LEU 81 HD23 0.05 -0.03 -0.03 -0.04 0.89 0.83 1rj4B1 THR 82 H 0.04 0.66 -0.04 -0.55 8.28 8.39 1rj4B1 THR 82 HA 0.02 0.19 0.88 -0.75 4.39 4.73 1rj4B1 THR 82 HB 0.03 -0.06 0.13 -0.04 4.32 4.38 1rj4B1 THR 82 HG23 0.03 -0.01 -0.00 -0.04 1.22 1.20 1rj4B1 ALA 83 H 0.03 0.33 -0.17 -0.55 8.40 8.04 1rj4B1 ALA 83 HA 0.02 0.20 1.03 -0.75 4.34 4.83 1rj4B1 ALA 83 HB3 0.02 0.01 0.03 -0.04 1.41 1.42 1rj4B1 SER 84 H 0.02 0.48 0.23 -0.55 8.46 8.64 1rj4B1 SER 84 HA 0.03 0.02 0.41 -0.75 4.49 4.19 1rj4B1 SER 84 HB2 0.01 0.04 0.18 -0.04 3.95 4.14 1rj4B1 SER 84 HB3 0.02 0.08 0.10 -0.04 3.93 4.09 1rj4B1 LEU 85 H 0.02 0.63 0.08 -0.55 8.37 8.55 1rj4B1 LEU 85 HA 0.03 -0.00 0.53 -0.75 4.35 4.15 1rj4B1 LEU 85 HB2 0.03 0.16 0.10 -0.04 1.64 1.88 1rj4B1 LEU 85 HB3 0.02 -0.06 0.03 -0.04 1.64 1.60 1rj4B1 LEU 85 HG 0.03 0.15 0.03 -0.04 1.64 1.81 1rj4B1 LEU 85 HD13 0.04 0.00 -0.11 -0.04 0.93 0.83 1rj4B1 LEU 85 HD23 0.03 -0.02 -0.07 -0.04 0.89 0.79 1rj4B1 PRO 86 HA 0.01 0.01 0.38 -0.51 4.44 4.33 1rj4B1 PRO 86 HB2 0.01 0.10 -0.05 -0.04 2.28 2.30 1rj4B1 PRO 86 HB3 0.01 -0.01 0.01 -0.04 2.02 1.99 1rj4B1 PRO 86 HG2 0.02 0.13 -0.18 -0.04 2.03 1.96 1rj4B1 PRO 86 HG3 0.01 0.01 -0.01 -0.04 2.03 2.01 1rj4B1 PRO 86 HD2 0.02 -0.04 -0.65 -0.04 3.68 2.97 1rj4B1 PRO 86 HD3 0.02 0.17 -0.07 -0.04 3.65 3.73 1rj4B1 GLU 87 H 0.02 0.64 -0.26 -0.55 8.60 8.45 1rj4B1 GLU 87 HA -0.01 -0.01 0.41 -0.75 4.29 3.92 1rj4B1 GLU 87 HB2 0.00 0.01 0.09 -0.04 2.09 2.16 1rj4B1 GLU 87 HB3 0.03 0.16 0.16 -0.04 1.99 2.30 1rj4B1 GLU 87 HG2 0.09 0.03 -0.22 -0.04 2.34 2.21 1rj4B1 GLU 87 HG3 -0.02 -0.09 0.00 -0.04 2.34 2.19 1rj4B1 ALA 88 H 0.03 0.51 -0.18 -0.55 8.40 8.22 1rj4B1 ALA 88 HA 0.07 -0.00 0.43 -0.75 4.34 4.08 1rj4B1 ALA 88 HB3 0.04 0.00 0.13 -0.04 1.41 1.54 1rj4B1 ILE 89 H 0.02 0.73 -0.02 -0.55 8.25 8.43 1rj4B1 ILE 89 HA 0.02 -0.02 0.42 -0.75 4.18 3.85 1rj4B1 ILE 89 HB 0.01 0.14 0.16 -0.04 1.89 2.16 1rj4B1 ILE 89 HG12 0.01 -0.06 0.02 -0.04 1.49 1.43 1rj4B1 ILE 89 HG13 0.02 0.03 0.06 -0.04 1.21 1.28 1rj4B1 ILE 89 HG23 0.01 -0.01 -0.16 -0.04 0.93 0.72 1rj4B1 ILE 89 HD13 0.01 -0.01 -0.10 -0.04 0.88 0.75 1rj4B1 GLU 90 H 0.01 0.67 -0.13 -0.55 8.60 8.60 1rj4B1 GLU 90 HA -0.00 0.00 0.41 -0.75 4.29 3.94 1rj4B1 GLU 90 HB2 -0.02 0.02 0.09 -0.04 2.09 2.14 1rj4B1 GLU 90 HB3 -0.02 0.14 0.14 -0.04 1.99 2.21 1rj4B1 GLU 90 HG2 -0.06 0.01 -0.06 -0.04 2.34 2.19 1rj4B1 GLU 90 HG3 -0.03 -0.11 -0.38 -0.04 2.34 1.78 1rj4B1 ALA 91 H 0.02 0.48 -0.37 -0.55 8.40 7.99 1rj4B1 ALA 91 HA 0.03 -0.16 0.39 -0.75 4.34 3.84 1rj4B1 ALA 91 HB3 0.11 0.11 0.04 -0.04 1.41 1.64 1rj4B1 LEU 92 H 0.03 0.45 -0.24 -0.55 8.37 8.07 1rj4B1 LEU 92 HA 0.03 0.04 0.38 -0.75 4.35 4.05 1rj4B1 LEU 92 HB2 0.02 0.05 0.13 -0.04 1.64 1.80 1rj4B1 LEU 92 HB3 0.02 -0.06 -0.02 -0.04 1.64 1.54 1rj4B1 LEU 92 HG 0.03 0.03 -0.03 -0.04 1.64 1.63 1rj4B1 LEU 92 HD13 0.02 -0.03 -0.16 -0.04 0.93 0.72 1rj4B1 LEU 92 HD23 0.02 -0.01 -0.00 -0.04 0.89 0.86 1rj4B1 THR 93 H 0.01 0.61 -0.04 -0.55 8.28 8.31 1rj4B1 THR 93 HA 0.01 0.08 0.59 -0.75 4.39 4.32 1rj4B1 THR 93 HB 0.00 -0.05 0.03 -0.04 4.32 4.26 1rj4B1 THR 93 HG23 0.01 -0.02 -0.02 -0.04 1.22 1.15 1rj4B1 LYS 94 H 0.01 0.47 -0.10 -0.55 8.42 8.25 1rj4B1 LYS 94 HA 0.00 0.20 1.06 -0.75 4.32 4.82 1rj4B1 LYS 94 HB2 -0.01 -0.02 0.14 -0.04 1.87 1.94 1rj4B1 LYS 94 HB3 -0.01 -0.05 0.01 -0.04 1.79 1.70 1rj4B1 LYS 94 HG2 -0.00 0.03 -0.09 -0.04 1.46 1.36 1rj4B1 LYS 94 HG3 -0.00 -0.10 -0.37 -0.04 1.46 0.95 1rj4B1 LYS 94 HD2 -0.01 -0.02 -0.00 -0.04 1.69 1.62 1rj4B1 LYS 94 HD3 -0.01 -0.02 -0.02 -0.04 1.68 1.59 1rj4B1 LYS 94 HE2 -0.00 0.00 -0.04 -0.04 2.99 2.91 1rj4B1 LYS 94 HE3 -0.00 -0.01 -0.06 -0.04 2.99 2.88 1rj4B1 GLY 95 H 0.00 0.27 0.14 -0.55 8.43 8.29 1rj4B1 GLY 95 HA2 0.01 0.06 0.42 -0.51 4.01 3.99 1rj4B1 GLY 95 HA3 0.00 -0.15 0.43 -0.51 4.01 3.79 1rj4B1 ASP 96 H 0.11 0.02 0.19 -0.55 8.40 8.18 1rj4B1 ASP 96 HA 0.08 0.29 0.78 -0.75 4.63 5.02 1rj4B1 ASP 96 HB2 0.15 0.06 0.12 -0.04 2.71 3.00 1rj4B1 ASP 96 HB3 0.37 -0.10 0.17 -0.04 2.70 3.10 1rj4B1 PRO 97 HA 0.06 0.08 0.35 -0.51 4.44 4.41 1rj4B1 PRO 97 HB2 0.02 0.03 -0.06 -0.04 2.28 2.23 1rj4B1 PRO 97 HB3 0.02 0.02 0.05 -0.04 2.02 2.08 1rj4B1 PRO 97 HG2 0.02 0.12 0.10 -0.04 2.03 2.24 1rj4B1 PRO 97 HG3 0.03 0.14 0.05 -0.04 2.03 2.21 1rj4B1 PRO 97 HD2 0.04 0.05 0.25 -0.04 3.68 3.98 1rj4B1 PRO 97 HD3 0.04 0.38 0.34 -0.04 3.65 4.38 1rj4B1 LYS 98 H 0.01 0.18 -0.24 -0.55 8.42 7.82 1rj4B1 LYS 98 HA -0.07 0.09 0.35 -0.75 4.32 3.94 1rj4B1 LYS 98 HB2 -0.23 -0.01 0.01 -0.04 1.87 1.60 1rj4B1 LYS 98 HB3 -0.25 0.02 -0.01 -0.04 1.79 1.51 1rj4B1 LYS 98 HG2 -0.07 0.04 0.04 -0.04 1.46 1.42 1rj4B1 LYS 98 HG3 -0.04 -0.01 0.05 -0.04 1.46 1.43 1rj4B1 LYS 98 HD2 -0.08 -0.01 0.01 -0.04 1.69 1.57 1rj4B1 LYS 98 HD3 -0.10 0.02 0.01 -0.04 1.68 1.56 1rj4B1 LYS 98 HE2 -0.02 0.02 0.02 -0.04 2.99 2.97 1rj4B1 LYS 98 HE3 -0.03 0.02 0.02 -0.04 2.99 2.96 1rj4B1 PHE 99 H 0.15 0.34 -0.32 -0.55 8.34 7.96 1rj4B1 PHE 99 HA 0.00 0.05 0.51 -0.75 4.62 4.43 1rj4B1 PHE 99 HB2 0.00 0.18 0.11 -0.04 3.15 3.40 1rj4B1 PHE 99 HB3 0.00 0.03 -0.01 -0.04 3.06 3.04 1rj4B1 PHE 99 HD2 0.00 0.00 0.04 -0.04 7.28 7.29 1rj4B1 PHE 99 HE2 0.00 0.01 -0.00 -0.04 7.38 7.35 1rj4B1 PHE 99 HZ 0.00 0.02 -0.01 -0.04 7.32 7.29 1rj4B1 ALA 100 H 0.09 0.37 -0.32 -0.55 8.40 7.99 1rj4B1 ALA 100 HA 0.07 0.01 0.54 -0.75 4.34 4.21 1rj4B1 ALA 100 HB3 0.04 0.05 0.07 -0.04 1.41 1.54 1rj4B1 GLU 101 H 0.01 0.46 -0.15 -0.55 8.60 8.37 1rj4B1 GLU 101 HA 0.01 0.03 0.42 -0.75 4.29 3.99 1rj4B1 GLU 101 HB2 -0.02 0.03 0.06 -0.04 2.09 2.13 1rj4B1 GLU 101 HB3 -0.04 0.18 0.16 -0.04 1.99 2.25 1rj4B1 GLU 101 HG2 -0.02 -0.05 -0.17 -0.04 2.34 2.06 1rj4B1 GLU 101 HG3 -0.01 -0.01 0.05 -0.04 2.34 2.33 1rj4B1 ASP 102 H -0.03 0.44 -0.17 -0.55 8.40 8.09 1rj4B1 ASP 102 HA -0.02 0.02 0.37 -0.75 4.63 4.24 1rj4B1 ASP 102 HB2 0.02 0.10 0.12 -0.04 2.71 2.90 1rj4B1 ASP 102 HB3 0.01 -0.03 0.01 -0.04 2.70 2.65 1rj4B1 GLY 103 H 0.05 0.46 -0.35 -0.55 8.43 8.05 1rj4B1 GLY 103 HA2 0.04 0.00 0.54 -0.51 4.01 4.08 1rj4B1 GLY 103 HA3 0.05 0.14 0.34 -0.51 4.01 4.02 1rj4B1 MET 104 H 0.02 0.56 -0.15 -0.55 8.47 8.35 1rj4B1 MET 104 HA 0.02 -0.01 0.50 -0.75 4.52 4.28 1rj4B1 MET 104 HB2 0.02 0.12 0.16 -0.04 2.15 2.40 1rj4B1 MET 104 HB3 0.02 0.09 0.07 -0.04 2.03 2.17 1rj4B1 MET 104 HG2 0.02 0.26 0.02 -0.04 2.63 2.89 1rj4B1 MET 104 HG3 0.02 -0.02 -0.25 -0.04 2.56 2.26 1rj4B1 MET 104 HE3 0.03 -0.00 -0.11 -0.04 2.10 1.98 1rj4B1 VAL 105 H 0.01 0.58 -0.09 -0.55 8.24 8.19 1rj4B1 VAL 105 HA 0.01 0.04 0.49 -0.75 4.13 3.91 1rj4B1 VAL 105 HB -0.00 0.11 0.13 -0.04 2.12 2.31 1rj4B1 VAL 105 HG13 -0.01 -0.02 -0.08 -0.04 0.97 0.82 1rj4B1 VAL 105 HG23 -0.00 0.04 0.02 -0.04 0.95 0.97 1rj4B1 GLY 106 H 0.01 0.42 -0.34 -0.55 8.43 7.98 1rj4B1 GLY 106 HA2 -0.02 0.02 0.43 -0.51 4.01 3.93 1rj4B1 GLY 106 HA3 -0.00 0.09 0.30 -0.51 4.01 3.90 1rj4B1 SER 107 H 0.00 0.48 -0.14 -0.55 8.46 8.25 1rj4B1 SER 107 HA -0.04 0.02 0.53 -0.75 4.49 4.25 1rj4B1 SER 107 HB2 0.01 -0.04 0.01 -0.04 3.95 3.90 1rj4B1 SER 107 HB3 0.01 -0.02 0.08 -0.04 3.93 3.96 1rj4B1 SER 108 H 0.01 0.57 -0.18 -0.55 8.46 8.32 1rj4B1 SER 108 HA 0.04 -0.00 0.43 -0.75 4.49 4.21 1rj4B1 SER 108 HB2 0.17 0.00 0.11 -0.04 3.95 4.20 1rj4B1 SER 108 HB3 0.03 0.18 0.21 -0.04 3.93 4.32 1rj4B1 GLY 109 H -0.06 0.59 -0.20 -0.55 8.43 8.21 1rj4B1 GLY 109 HA2 -0.13 0.00 0.39 -0.51 4.01 3.76 1rj4B1 GLY 109 HA3 -0.08 0.10 0.31 -0.51 4.01 3.83 1rj4B1 ASP 110 H -0.09 0.58 -0.11 -0.55 8.40 8.23 1rj4B1 ASP 110 HA -0.13 0.02 0.52 -0.75 4.63 4.28 1rj4B1 ASP 110 HB2 -0.13 0.09 0.15 -0.04 2.71 2.77 1rj4B1 ASP 110 HB3 -0.17 -0.03 0.05 -0.04 2.70 2.51 1rj4B1 ALA 111 H -0.14 0.58 -0.22 -0.55 8.40 8.08 1rj4B1 ALA 111 HA -0.20 -0.00 0.51 -0.75 4.34 3.90 1rj4B1 ALA 111 HB3 0.01 0.05 0.12 -0.04 1.41 1.55 1rj4B1 GLN 112 H -0.18 0.55 -0.12 -0.55 8.47 8.18 1rj4B1 GLN 112 HA -0.10 -0.01 0.50 -0.75 4.36 3.99 1rj4B1 GLN 112 HB2 -0.21 0.14 0.14 -0.04 2.15 2.19 1rj4B1 GLN 112 HB3 -0.16 -0.05 -0.01 -0.04 2.02 1.75 1rj4B1 GLN 112 HG2 -0.30 -0.07 0.01 -0.04 2.40 2.00 1rj4B1 GLN 112 HG3 -0.59 0.12 0.08 -0.04 2.39 1.97 1rj4B1 GLN 112 HE21 -0.11 -0.01 -0.03 -0.04 6.97 6.78 1rj4B1 GLN 112 HE22 -0.13 -0.03 -0.02 -0.04 7.69 7.47 1rj4B1 GLU 113 H -0.18 0.56 -0.11 -0.55 8.60 8.33 1rj4B1 GLU 113 HA -0.30 0.02 0.43 -0.75 4.29 3.68 1rj4B1 GLU 113 HB2 -0.18 0.02 0.10 -0.04 2.09 1.99 1rj4B1 GLU 113 HB3 -0.20 0.06 0.21 -0.04 1.99 2.02 1rj4B1 GLU 113 HG2 -0.67 0.01 -0.29 -0.04 2.34 1.35 1rj4B1 GLU 113 HG3 -0.42 -0.03 -0.02 -0.04 2.34 1.83 1rj4B1 CYS 114 H -0.17 0.49 -0.24 -0.55 8.50 8.03 1rj4B1 CYS 114 HA -0.09 0.02 0.40 -0.75 4.58 4.15 1rj4B1 CYS 114 HB2 0.14 0.01 0.18 -0.04 2.97 3.26 1rj4B1 CYS 114 HB3 0.15 0.14 0.22 -0.04 2.97 3.44 1rj4B1 GLU 115 H 0.01 0.47 -0.06 -0.55 8.60 8.48 1rj4B1 GLU 115 HA 0.08 -0.05 0.36 -0.75 4.29 3.93 1rj4B1 GLU 115 HB2 0.02 -0.05 0.11 -0.04 2.09 2.13 1rj4B1 GLU 115 HB3 -0.02 0.13 0.13 -0.04 1.99 2.19 1rj4B1 GLU 115 HG2 -0.01 -0.01 -0.03 -0.04 2.34 2.25 1rj4B1 GLU 115 HG3 -0.01 0.04 -0.20 -0.04 2.34 2.13 1rj4B1 GLU 116 H -0.12 0.57 -0.33 -0.55 8.60 8.17 1rj4B1 GLU 116 HA -0.01 -0.03 0.35 -0.75 4.29 3.85 1rj4B1 GLU 116 HB2 -0.22 0.17 0.11 -0.04 2.09 2.11 1rj4B1 GLU 116 HB3 -0.05 -0.07 0.02 -0.04 1.99 1.85 1rj4B1 GLU 116 HG2 -0.05 -0.09 0.02 -0.04 2.34 2.18 1rj4B1 GLU 116 HG3 -0.10 0.23 0.05 -0.04 2.34 2.49 1rj4B1 TYR 117 H -0.15 0.47 -0.23 -0.55 8.29 7.83 1rj4B1 TYR 117 HA -0.08 0.01 0.48 -0.75 4.56 4.22 1rj4B1 TYR 117 HB2 -0.24 0.20 0.17 -0.04 3.06 3.15 1rj4B1 TYR 117 HB3 -0.28 -0.11 0.10 -0.04 2.98 2.64 1rj4B1 TYR 117 HD2 -0.04 0.00 0.01 -0.04 7.15 7.09 1rj4B1 TYR 117 HE2 0.01 -0.02 -0.18 -0.04 6.85 6.62 1rj4B1 PHE 118 H 0.18 0.40 -0.41 -0.55 8.34 7.95 1rj4B1 PHE 118 HA 0.02 0.14 0.57 -0.75 4.62 4.60 1rj4B1 PHE 118 HB2 -0.14 0.12 0.07 -0.04 3.15 3.15 1rj4B1 PHE 118 HB3 -0.13 -0.01 -0.05 -0.04 3.06 2.82 1rj4B1 PHE 118 HD2 -0.26 0.12 -0.00 -0.04 7.28 7.10 1rj4B1 PHE 118 HE2 -0.45 -0.02 -0.06 -0.04 7.38 6.81 1rj4B1 PHE 118 HZ -0.15 0.00 -0.13 -0.04 7.32 7.00 1rj4B1 LYS 119 H 0.08 0.49 -0.52 -0.55 8.42 7.92 1rj4B1 LYS 119 HA 0.07 -0.06 0.44 -0.75 4.32 4.01 1rj4B1 LYS 119 HB2 0.04 0.13 0.20 -0.04 1.87 2.21 1rj4B1 LYS 119 HB3 0.05 0.01 0.14 -0.04 1.79 1.95 1rj4B1 LYS 119 HG2 0.03 -0.03 -0.09 -0.04 1.46 1.33 1rj4B1 LYS 119 HG3 0.03 -0.07 0.04 -0.04 1.46 1.42 1rj4B1 LYS 119 HD2 0.01 -0.03 0.03 -0.04 1.69 1.66 1rj4B1 LYS 119 HD3 0.02 0.05 0.04 -0.04 1.68 1.76 1rj4B1 LYS 119 HE2 0.02 -0.00 -0.01 -0.04 2.99 2.95 1rj4B1 LYS 119 HE3 0.02 -0.03 -0.01 -0.04 2.99 2.93 1rj4B1 GLY 120 H 0.06 0.13 0.23 -0.55 8.43 8.31 1rj4B1 GLY 120 HA2 0.05 -0.06 0.37 -0.51 4.01 3.86 1rj4B1 GLY 120 HA3 0.06 0.19 0.85 -0.51 4.01 4.60 1rj4B1 SER 121 H 0.13 0.54 -0.02 -0.55 8.46 8.56 1rj4B1 SER 121 HA 0.15 0.08 0.75 -0.75 4.49 4.72 1rj4B1 SER 121 HB2 0.37 0.16 -0.08 -0.04 3.95 4.37 1rj4B1 SER 121 HB3 0.43 -0.15 0.12 -0.04 3.93 4.29 1rj4B1 LYS 122 H 0.32 0.08 0.14 -0.55 8.42 8.41 1rj4B1 LYS 122 HA 0.06 0.05 0.56 -0.75 4.32 4.24 1rj4B1 LYS 122 HB2 0.15 0.01 0.08 -0.04 1.87 2.07 1rj4B1 LYS 122 HB3 0.41 -0.01 0.13 -0.04 1.79 2.27 1rj4B1 LYS 122 HG2 0.23 -0.02 -0.27 -0.04 1.46 1.37 1rj4B1 LYS 122 HG3 -0.01 -0.01 -0.18 -0.04 1.46 1.22 1rj4B1 LYS 122 HD2 0.08 0.02 -0.06 -0.04 1.69 1.69 1rj4B1 LYS 122 HD3 0.07 -0.01 -0.01 -0.04 1.68 1.69 1rj4B1 LYS 122 HE2 0.16 -0.01 0.01 -0.04 2.99 3.11 1rj4B1 LYS 122 HE3 0.27 0.01 -0.02 -0.04 2.99 3.21 1rj4B1 SER 123 H -0.15 0.13 0.14 -0.55 8.46 8.04 1rj4B1 SER 123 HA -1.04 0.25 0.77 -0.75 4.49 3.71 1rj4B1 SER 123 HB2 -0.22 0.18 0.05 -0.04 3.95 3.92 1rj4B1 SER 123 HB3 -0.26 -0.07 0.21 -0.04 3.93 3.77 1rj4B1 PRO 124 HA -0.38 0.07 0.33 -0.51 4.44 3.95 1rj4B1 PRO 124 HB2 -0.57 -0.00 -0.03 -0.04 2.28 1.64 1rj4B1 PRO 124 HB3 -0.51 0.07 0.03 -0.04 2.02 1.57 1rj4B1 PRO 124 HG2 -1.69 0.08 0.04 -0.04 2.03 0.41 1rj4B1 PRO 124 HG3 -3.03 0.06 0.03 -0.04 2.03 -0.95 1rj4B1 PRO 124 HD2 -2.40 0.05 0.11 -0.04 3.68 1.40 1rj4B1 PRO 124 HD3 -1.78 0.45 0.30 -0.04 3.65 2.58 1rj4B1 PHE 125 H -1.27 0.15 -0.28 -0.55 8.34 6.39 1rj4B1 PHE 125 HA -0.15 0.24 0.87 -0.75 4.62 4.82 1rj4B1 PHE 125 HB2 -0.12 -0.10 0.18 -0.04 3.15 3.07 1rj4B1 PHE 125 HB3 -0.15 0.13 -0.05 -0.04 3.06 2.95 1rj4B1 PHE 125 HD2 -0.16 -0.07 -0.08 -0.04 7.28 6.93 1rj4B1 PHE 125 HE2 0.01 0.03 -0.08 -0.04 7.38 7.31 1rj4B1 PHE 125 HZ 0.18 0.05 -0.07 -0.04 7.32 7.44 1rj4B1 SER 126 H -0.30 0.52 -0.18 -0.55 8.46 7.95 1rj4B1 SER 126 HA -0.18 0.05 0.36 -0.75 4.49 3.96 1rj4B1 SER 126 HB2 -0.21 0.12 0.17 -0.04 3.95 3.98 1rj4B1 SER 126 HB3 -0.11 0.01 0.12 -0.04 3.93 3.91 1rj4B1 ALA 127 H -0.03 0.17 -0.20 -0.55 8.40 7.80 1rj4B1 ALA 127 HA 0.01 0.06 0.34 -0.75 4.34 3.99 1rj4B1 ALA 127 HB3 0.00 0.03 0.04 -0.04 1.41 1.44 1rj4B1 LEU 128 H 0.08 0.23 -0.28 -0.55 8.37 7.85 1rj4B1 LEU 128 HA 0.05 0.06 0.56 -0.75 4.35 4.26 1rj4B1 LEU 128 HB2 0.16 0.15 0.15 -0.04 1.64 2.06 1rj4B1 LEU 128 HB3 0.03 0.02 -0.05 -0.04 1.64 1.59 1rj4B1 LEU 128 HG 0.01 -0.03 -0.00 -0.04 1.64 1.57 1rj4B1 LEU 128 HD13 -0.16 0.01 -0.12 -0.04 0.93 0.62 1rj4B1 LEU 128 HD23 -0.02 0.02 0.04 -0.04 0.89 0.88 1rj4B1 ASN 129 H 0.17 0.40 -0.03 -0.55 8.53 8.52 1rj4B1 ASN 129 HA 0.29 0.04 0.44 -0.75 4.76 4.77 1rj4B1 ASN 129 HB2 0.07 0.06 0.17 -0.04 2.88 3.13 1rj4B1 ASN 129 HB3 0.12 0.07 0.04 -0.04 2.79 2.98 1rj4B1 ASN 129 HD21 0.01 0.02 -0.16 -0.04 7.03 6.85 1rj4B1 ASN 129 HD22 -0.10 -0.03 -0.06 -0.04 7.74 7.51 1rj4B1 ILE 130 H 0.07 0.57 -0.14 -0.55 8.25 8.19 1rj4B1 ILE 130 HA 0.12 0.03 0.40 -0.75 4.18 3.98 1rj4B1 ILE 130 HB 0.03 0.08 0.12 -0.04 1.89 2.07 1rj4B1 ILE 130 HG12 0.06 -0.02 0.00 -0.04 1.49 1.49 1rj4B1 ILE 130 HG13 0.03 0.04 0.03 -0.04 1.21 1.27 1rj4B1 ILE 130 HG23 0.02 -0.01 -0.09 -0.04 0.93 0.80 1rj4B1 ILE 130 HD13 0.01 -0.02 -0.07 -0.04 0.88 0.76 1rj4B1 ALA 131 H 0.06 0.54 -0.13 -0.55 8.40 8.31 1rj4B1 ALA 131 HA 0.02 -0.02 0.47 -0.75 4.34 4.05 1rj4B1 ALA 131 HB3 0.03 0.02 0.11 -0.04 1.41 1.53 1rj4B1 VAL 132 H 0.11 0.60 -0.20 -0.55 8.24 8.20 1rj4B1 VAL 132 HA 0.08 -0.00 0.38 -0.75 4.13 3.84 1rj4B1 VAL 132 HB 0.19 0.09 0.16 -0.04 2.12 2.52 1rj4B1 VAL 132 HG13 0.12 -0.01 -0.09 -0.04 0.97 0.94 1rj4B1 VAL 132 HG23 0.21 0.06 -0.05 -0.04 0.95 1.12 1rj4B1 HIS 133 H 0.18 0.52 -0.18 -0.55 8.41 8.38 1rj4B1 HIS 133 HA 0.01 -0.01 0.38 -0.75 4.63 4.25 1rj4B1 HIS 133 HB2 0.01 0.03 0.11 -0.04 3.26 3.37 1rj4B1 HIS 133 HB3 0.02 0.13 0.21 -0.04 3.20 3.52 1rj4B1 HIS 133 HD2 -0.00 -0.01 -0.02 -0.04 6.97 6.90 1rj4B1 HIS 133 HE1 -0.01 -0.01 -0.05 -0.04 7.75 7.64 1rj4B1 GLU 134 H -0.02 0.75 0.03 -0.55 8.60 8.81 1rj4B1 GLU 134 HA -0.23 -0.00 0.50 -0.75 4.29 3.80 1rj4B1 GLU 134 HB2 -0.04 0.08 0.13 -0.04 2.09 2.23 1rj4B1 GLU 134 HB3 -0.07 -0.07 0.01 -0.04 1.99 1.82 1rj4B1 GLU 134 HG2 -0.23 -0.04 0.03 -0.04 2.34 2.06 1rj4B1 GLU 134 HG3 -0.14 0.15 0.08 -0.04 2.34 2.39 1rj4B1 LEU 135 H 0.01 0.70 -0.14 -0.55 8.37 8.39 1rj4B1 LEU 135 HA -0.01 -0.00 0.46 -0.75 4.35 4.05 1rj4B1 LEU 135 HB2 0.03 0.15 0.13 -0.04 1.64 1.91 1rj4B1 LEU 135 HB3 0.01 -0.05 -0.00 -0.04 1.64 1.56 1rj4B1 LEU 135 HG 0.01 0.05 0.05 -0.04 1.64 1.70 1rj4B1 LEU 135 HD13 0.02 -0.02 -0.17 -0.04 0.93 0.71 1rj4B1 LEU 135 HD23 -0.01 -0.02 -0.04 -0.04 0.89 0.79 1rj4B1 SER 136 H 0.05 0.53 -0.20 -0.55 8.46 8.29 1rj4B1 SER 136 HA 0.03 -0.01 0.49 -0.75 4.49 4.24 1rj4B1 SER 136 HB2 0.10 0.14 0.19 -0.04 3.95 4.33 1rj4B1 SER 136 HB3 0.05 0.08 0.15 -0.04 3.93 4.17 1rj4B1 ASP 137 H 0.02 0.51 -0.07 -0.55 8.40 8.31 1rj4B1 ASP 137 HA 0.03 0.03 0.46 -0.75 4.63 4.40 1rj4B1 ASP 137 HB2 -0.08 0.09 0.15 -0.04 2.71 2.83 1rj4B1 ASP 137 HB3 -0.02 -0.04 -0.02 -0.04 2.70 2.58 1rj4B1 VAL 138 H -0.01 0.52 -0.16 -0.55 8.24 8.04 1rj4B1 VAL 138 HA -0.00 0.02 0.55 -0.75 4.13 3.95 1rj4B1 VAL 138 HB -0.01 0.10 0.16 -0.04 2.12 2.34 1rj4B1 VAL 138 HG13 -0.01 -0.01 -0.14 -0.04 0.97 0.77 1rj4B1 VAL 138 HG23 -0.02 -0.00 0.03 -0.04 0.95 0.92 1rj4B1 GLY 139 H 0.01 0.74 -0.08 -0.55 8.43 8.55 1rj4B1 GLY 139 HA2 0.01 -0.01 0.41 -0.51 4.01 3.90 1rj4B1 GLY 139 HA3 0.01 0.05 0.30 -0.51 4.01 3.87 1rj4B1 ARG 140 H 0.02 0.68 -0.15 -0.55 8.46 8.45 1rj4B1 ARG 140 HA 0.01 -0.05 0.43 -0.75 4.34 3.99 1rj4B1 ARG 140 HB2 0.02 0.04 0.11 -0.04 1.90 2.03 1rj4B1 ARG 140 HB3 0.01 0.12 0.15 -0.04 1.80 2.05 1rj4B1 ARG 140 HG2 0.00 -0.02 -0.10 -0.04 1.67 1.52 1rj4B1 ARG 140 HG3 0.01 -0.04 0.08 -0.04 1.67 1.67 1rj4B1 ARG 140 HD2 0.02 -0.03 -0.05 -0.04 3.22 3.12 1rj4B1 ARG 140 HD3 0.01 0.04 -0.02 -0.04 3.22 3.21 1rj4B1 ALA 141 H 0.01 0.47 -0.23 -0.55 8.40 8.09 1rj4B1 ALA 141 HA 0.01 -0.03 0.40 -0.75 4.34 3.97 1rj4B1 ALA 141 HB3 0.01 0.09 0.24 -0.04 1.41 1.70 1rj4B1 ILE 142 H 0.01 0.45 -0.15 -0.55 8.25 8.00 1rj4B1 ILE 142 HA 0.01 0.09 0.45 -0.75 4.18 3.98 1rj4B1 ILE 142 HB 0.01 0.08 0.14 -0.04 1.89 2.07 1rj4B1 ILE 142 HG12 0.01 -0.01 -0.09 -0.04 1.49 1.36 1rj4B1 ILE 142 HG13 0.01 0.14 -0.02 -0.04 1.21 1.30 1rj4B1 ILE 142 HG23 0.01 -0.04 -0.19 -0.04 0.93 0.66 1rj4B1 ILE 142 HD13 0.00 -0.04 -0.14 -0.04 0.88 0.66 1rj4B1 VAL 143 H 0.01 0.60 -0.09 -0.55 8.24 8.21 1rj4B1 VAL 143 HA 0.01 -0.03 0.36 -0.75 4.13 3.72 1rj4B1 VAL 143 HB 0.01 0.16 0.12 -0.04 2.12 2.37 1rj4B1 VAL 143 HG13 0.01 -0.05 -0.15 -0.04 0.97 0.74 1rj4B1 VAL 143 HG23 0.02 0.03 -0.04 -0.04 0.95 0.92 1rj4B1 ARG 144 H 0.00 0.55 -0.25 -0.55 8.46 8.22 1rj4B1 ARG 144 HA -0.00 -0.07 0.38 -0.75 4.34 3.89 1rj4B1 ARG 144 HB2 0.00 0.25 0.14 -0.04 1.90 2.25 1rj4B1 ARG 144 HB3 -0.00 -0.05 0.08 -0.04 1.80 1.79 1rj4B1 ARG 144 HG2 -0.01 -0.11 0.03 -0.04 1.67 1.54 1rj4B1 ARG 144 HG3 0.00 0.26 0.02 -0.04 1.67 1.90 1rj4B1 ARG 144 HD2 -0.00 0.01 0.01 -0.04 3.22 3.20 1rj4B1 ARG 144 HD3 -0.01 -0.07 -0.01 -0.04 3.22 3.09 1rj4B1 ASN 145 H 0.01 0.50 -0.55 -0.55 8.53 7.94 1rj4B1 ASN 145 HA 0.00 0.05 0.46 -0.75 4.76 4.52 1rj4B1 ASN 145 HB2 0.01 0.21 0.12 -0.04 2.88 3.18 1rj4B1 ASN 145 HB3 0.01 -0.13 0.06 -0.04 2.79 2.70 1rj4B1 ASN 145 HD21 0.01 0.03 0.08 -0.04 7.03 7.12 1rj4B1 ASN 145 HD22 0.01 0.12 0.24 -0.04 7.74 8.07 1rj4B1 LEU 146 H 0.01 0.62 -0.26 -0.55 8.37 8.19 1rj4B1 LEU 146 HA 0.01 0.11 0.76 -0.75 4.35 4.48 1rj4B1 LEU 146 HB2 0.01 0.02 0.03 -0.04 1.64 1.67 1rj4B1 LEU 146 HB3 0.01 -0.05 0.16 -0.04 1.64 1.72 1rj4B1 LEU 146 HG 0.01 0.12 0.05 -0.04 1.64 1.78 1rj4B1 LEU 146 HD13 0.01 -0.03 0.01 -0.04 0.93 0.89 1rj4B1 LEU 146 HD23 0.01 -0.03 -0.19 -0.04 0.89 0.64 1rj4B1 LEU 147 H 0.00 0.38 -0.43 -0.55 8.37 7.78 1rj4B1 LEU 147 HA -0.00 0.07 0.40 -0.75 4.35 4.07 1rj4B1 LEU 147 HB2 -0.01 0.30 0.15 -0.04 1.64 2.04 1rj4B1 LEU 147 HB3 -0.01 -0.03 0.07 -0.04 1.64 1.63 1rj4B1 LEU 147 HG -0.02 -0.06 -0.01 -0.04 1.64 1.50 1rj4B1 LEU 147 HD13 -0.01 0.04 -0.28 -0.04 0.93 0.64 1rj4B1 LEU 147 HD23 -0.02 -0.01 -0.01 -0.04 0.89 0.81