============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 8 rings ring int. center anis. iso. PHE 2 1.000 -169.193 -42.131 42.468 -99.200 -91.000 PHE 19 1.000 -176.354 -47.899 48.263 -99.200 -91.000 HIS 24 0.900 -185.442 -46.250 53.294 -99.200 -91.000 TYR 26 0.840 -180.266 -50.078 51.757 -99.200 -91.000 PHE 77 1.000 -167.528 -46.938 58.159 -99.200 -91.000 TYR 82 0.840 -164.933 -42.727 53.471 -99.200 -91.000 TYR 84 0.840 -165.707 -41.197 60.401 -99.200 -91.000 HIS 85 0.900 -170.057 -34.359 57.859 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2j03S1 LYS 11 HA -0.24 -0.06 0.17 -0.75 4.32 3.43 2j03S1 LYS 11 HB2 -0.16 -0.01 -0.05 -0.04 1.87 1.60 2j03S1 LYS 11 HB3 -0.11 0.01 0.02 -0.04 1.79 1.66 2j03S1 LYS 11 HG2 -0.03 -0.00 -0.02 -0.04 1.46 1.37 2j03S1 LYS 11 HG3 -0.03 -0.04 -0.29 -0.04 1.46 1.06 2j03S1 LYS 11 HD2 -0.04 0.01 -0.02 -0.04 1.69 1.59 2j03S1 LYS 11 HD3 -0.02 0.00 -0.04 -0.04 1.68 1.58 2j03S1 LYS 11 HE2 -0.02 -0.01 -0.09 -0.04 2.99 2.83 2j03S1 LYS 11 HE3 -0.06 0.00 -0.06 -0.04 2.99 2.84 2j03S1 PHE 12 H -0.58 0.14 0.07 -0.55 8.34 7.43 2j03S1 PHE 12 HA 0.01 0.22 1.01 -0.75 4.62 5.11 2j03S1 PHE 12 HB2 0.02 -0.12 0.09 -0.04 3.15 3.09 2j03S1 PHE 12 HB3 0.02 0.11 0.05 -0.04 3.06 3.19 2j03S1 PHE 12 HD2 0.01 0.01 0.11 -0.04 7.28 7.38 2j03S1 PHE 12 HE2 0.01 0.02 0.04 -0.04 7.38 7.41 2j03S1 PHE 12 HZ 0.02 0.02 0.03 -0.04 7.32 7.35 2j03S1 ARG 13 H 0.12 0.31 0.04 -0.55 8.46 8.38 2j03S1 ARG 13 HA 0.10 0.13 0.60 -0.75 4.34 4.41 2j03S1 ARG 13 HB2 0.04 0.06 -0.07 -0.04 1.90 1.89 2j03S1 ARG 13 HB3 0.03 0.01 0.07 -0.04 1.80 1.87 2j03S1 ARG 13 HG2 0.02 0.02 -0.05 -0.04 1.67 1.62 2j03S1 ARG 13 HG3 0.03 -0.01 -0.19 -0.04 1.67 1.46 2j03S1 ARG 13 HD2 0.06 -0.08 0.06 -0.04 3.22 3.22 2j03S1 ARG 13 HD3 0.04 0.01 -0.03 -0.04 3.22 3.19 2j03S1 VAL 14 H 0.16 -0.05 -0.49 -0.55 8.24 7.31 2j03S1 VAL 14 HA 0.03 0.10 0.25 -0.75 4.13 3.75 2j03S1 VAL 14 HB -0.06 0.01 -0.05 -0.04 2.12 1.98 2j03S1 VAL 14 HG13 -0.08 -0.05 -0.20 -0.04 0.97 0.59 2j03S1 VAL 14 HG23 -0.05 0.02 -0.04 -0.04 0.95 0.84 2j03S1 ARG 15 H -0.01 0.03 -0.16 -0.55 8.46 7.76 2j03S1 ARG 15 HA -0.05 -0.15 0.24 -0.75 4.34 3.63 2j03S1 ARG 15 HB2 -0.01 0.21 0.04 -0.04 1.90 2.10 2j03S1 ARG 15 HB3 -0.02 -0.10 0.03 -0.04 1.80 1.67 2j03S1 ARG 15 HG2 0.02 0.73 -0.17 -0.04 1.67 2.21 2j03S1 ARG 15 HG3 0.00 -0.04 -0.04 -0.04 1.67 1.55 2j03S1 ARG 15 HD2 -0.01 -0.06 -0.02 -0.04 3.22 3.09 2j03S1 ARG 15 HD3 0.02 -0.14 -0.07 -0.04 3.22 2.98 2j03S1 ASN 16 H -0.10 -0.12 -0.44 -0.55 8.53 7.33 2j03S1 ASN 16 HA -0.06 0.14 0.37 -0.75 4.76 4.46 2j03S1 ASN 16 HB2 -0.25 -0.22 0.05 -0.04 2.88 2.41 2j03S1 ASN 16 HB3 -0.33 0.04 -0.14 -0.04 2.79 2.32 2j03S1 ASN 16 HD21 0.08 -0.00 0.00 -0.04 7.03 7.07 2j03S1 ASN 16 HD22 -0.00 -0.01 -0.07 -0.04 7.74 7.62 2j03S1 ARG 17 H -0.14 -0.22 -0.60 -0.55 8.46 6.95 2j03S1 ARG 17 HA -0.12 0.15 0.25 -0.75 4.34 3.88 2j03S1 ARG 17 HB2 -0.10 0.03 0.06 -0.04 1.90 1.85 2j03S1 ARG 17 HB3 -0.15 -0.09 -0.05 -0.04 1.80 1.47 2j03S1 ARG 17 HG2 -0.08 -0.08 -0.15 -0.04 1.67 1.32 2j03S1 ARG 17 HG3 -0.06 0.02 -0.04 -0.04 1.67 1.55 2j03S1 ARG 17 HD2 -0.06 0.07 -0.01 -0.04 3.22 3.19 2j03S1 ARG 17 HD3 -0.08 0.03 0.00 -0.04 3.22 3.13 2j03S1 ILE 18 H -0.06 0.11 0.03 -0.55 8.25 7.78 2j03S1 ILE 18 HA -0.03 0.00 0.37 -0.75 4.18 3.77 2j03S1 ILE 18 HB -0.03 -0.07 -0.36 -0.04 1.89 1.38 2j03S1 ILE 18 HG12 -0.02 0.03 0.02 -0.04 1.49 1.47 2j03S1 ILE 18 HG13 -0.02 0.00 0.08 -0.04 1.21 1.24 2j03S1 ILE 18 HG23 -0.02 0.10 -0.03 -0.04 0.93 0.94 2j03S1 ILE 18 HD13 -0.02 -0.03 0.05 -0.04 0.88 0.84 2j03S1 LYS 19 H -0.05 0.32 -2.10 -0.55 8.42 6.04 2j03S1 LYS 19 HA -0.02 0.09 0.47 -0.75 4.32 4.11 2j03S1 LYS 19 HB2 -0.03 0.15 0.05 -0.04 1.87 2.00 2j03S1 LYS 19 HB3 -0.04 0.10 0.09 -0.04 1.79 1.91 2j03S1 LYS 19 HG2 -0.01 -0.08 0.14 -0.04 1.46 1.46 2j03S1 LYS 19 HG3 -0.01 -0.03 0.06 -0.04 1.46 1.44 2j03S1 LYS 19 HD2 -0.01 0.04 0.05 -0.04 1.69 1.73 2j03S1 LYS 19 HD3 -0.01 0.02 0.07 -0.04 1.68 1.71 2j03S1 LYS 19 HE2 -0.00 -0.04 0.03 -0.04 2.99 2.94 2j03S1 LYS 19 HE3 -0.00 -0.02 0.02 -0.04 2.99 2.95 2j03S1 ARG 20 H -0.03 0.09 -1.00 -0.55 8.46 6.97 2j03S1 ARG 20 HA -0.02 0.16 0.74 -0.75 4.34 4.46 2j03S1 ARG 20 HB2 -0.03 -0.04 0.02 -0.04 1.90 1.80 2j03S1 ARG 20 HB3 -0.03 0.12 -0.10 -0.04 1.80 1.74 2j03S1 ARG 20 HG2 -0.06 -0.31 -0.12 -0.04 1.67 1.14 2j03S1 ARG 20 HG3 -0.07 0.01 -0.08 -0.04 1.67 1.49 2j03S1 ARG 20 HD2 -0.05 0.11 -0.18 -0.04 3.22 3.05 2j03S1 ARG 20 HD3 -0.04 0.24 -0.79 -0.04 3.22 2.59 2j03S1 THR 21 H -0.01 0.12 0.06 -0.55 8.28 7.90 2j03S1 THR 21 HA -0.01 0.21 0.93 -0.75 4.39 4.76 2j03S1 THR 21 HB -0.01 0.03 -0.02 -0.04 4.32 4.28 2j03S1 THR 21 HG23 -0.00 0.00 -0.02 -0.04 1.22 1.16 2j03S1 GLY 22 H -0.00 0.03 0.07 -0.55 8.43 7.98 2j03S1 GLY 22 HA2 -0.00 0.13 0.56 -0.51 4.01 4.19 2j03S1 GLY 22 HA3 0.00 0.04 0.38 -0.51 4.01 3.92 2j03S1 ARG 23 H -0.00 0.15 -0.71 -0.55 8.46 7.34 2j03S1 ARG 23 HA -0.00 -0.08 0.22 -0.75 4.34 3.73 2j03S1 ARG 23 HB2 0.00 0.21 -0.12 -0.04 1.90 1.95 2j03S1 ARG 23 HB3 0.00 -0.12 0.14 -0.04 1.80 1.78 2j03S1 ARG 23 HG2 -0.00 -0.02 -0.01 -0.04 1.67 1.60 2j03S1 ARG 23 HG3 -0.00 0.00 -0.18 -0.04 1.67 1.45 2j03S1 ARG 23 HD2 0.00 0.04 -0.08 -0.04 3.22 3.15 2j03S1 ARG 23 HD3 0.00 -0.01 -0.01 -0.04 3.22 3.16 2j03S1 LEU 24 H 0.00 0.00 0.19 -0.55 8.37 8.01 2j03S1 LEU 24 HA 0.01 0.11 0.54 -0.75 4.35 4.25 2j03S1 LEU 24 HB2 0.01 0.19 -0.13 -0.04 1.64 1.67 2j03S1 LEU 24 HB3 0.02 -0.03 0.08 -0.04 1.64 1.67 2j03S1 LEU 24 HG 0.01 0.10 0.01 -0.04 1.64 1.72 2j03S1 LEU 24 HD13 0.01 -0.00 -0.04 -0.04 0.93 0.87 2j03S1 LEU 24 HD23 0.01 -0.01 0.03 -0.04 0.89 0.88 2j03S1 ARG 25 H 0.00 0.49 0.36 -0.55 8.46 8.75 2j03S1 ARG 25 HA -0.00 0.39 1.04 -0.75 4.34 5.01 2j03S1 ARG 25 HB2 -0.02 -0.04 -0.07 -0.04 1.90 1.73 2j03S1 ARG 25 HB3 -0.02 -0.07 0.14 -0.04 1.80 1.81 2j03S1 ARG 25 HG2 -0.07 -0.10 -0.13 -0.04 1.67 1.33 2j03S1 ARG 25 HG3 -0.06 0.23 0.06 -0.04 1.67 1.85 2j03S1 ARG 25 HD2 -0.08 -0.06 -0.03 -0.04 3.22 3.01 2j03S1 ARG 25 HD3 -0.05 0.01 -0.05 -0.04 3.22 3.10 2j03S1 LEU 26 H 0.01 0.66 0.17 -0.55 8.37 8.66 2j03S1 LEU 26 HA 0.05 0.17 0.67 -0.75 4.35 4.48 2j03S1 LEU 26 HB2 0.15 0.15 0.01 -0.04 1.64 1.91 2j03S1 LEU 26 HB3 0.20 -0.12 0.07 -0.04 1.64 1.76 2j03S1 LEU 26 HG 0.13 -0.00 -0.15 -0.04 1.64 1.58 2j03S1 LEU 26 HD13 0.37 0.00 -0.10 -0.04 0.93 1.15 2j03S1 LEU 26 HD23 0.16 -0.02 -0.28 -0.04 0.89 0.71 2j03S1 SER 27 H -0.02 0.45 -0.14 -0.55 8.46 8.21 2j03S1 SER 27 HA -0.11 -0.23 0.45 -0.75 4.49 3.84 2j03S1 SER 27 HB2 -0.02 0.08 0.16 -0.04 3.95 4.14 2j03S1 SER 27 HB3 -0.05 0.03 0.04 -0.04 3.93 3.91 2j03S1 VAL 28 H -0.11 -0.06 0.16 -0.55 8.24 7.68 2j03S1 VAL 28 HA 0.12 0.17 0.76 -0.75 4.13 4.42 2j03S1 VAL 28 HB 0.03 -0.08 0.04 -0.04 2.12 2.06 2j03S1 VAL 28 HG13 0.17 -0.34 -0.05 -0.04 0.97 0.71 2j03S1 VAL 28 HG23 0.04 0.04 -0.09 -0.04 0.95 0.91 2j03S1 PHE 29 H 0.17 0.05 0.00 -0.55 8.34 8.00 2j03S1 PHE 29 HA -0.03 -0.05 0.32 -0.75 4.62 4.11 2j03S1 PHE 29 HB2 -0.06 0.36 0.40 -0.04 3.15 3.80 2j03S1 PHE 29 HB3 -0.07 -0.07 -0.02 -0.04 3.06 2.85 2j03S1 PHE 29 HD2 -0.33 -0.05 -0.03 -0.04 7.28 6.82 2j03S1 PHE 29 HE2 -0.21 0.00 -0.06 -0.04 7.38 7.08 2j03S1 PHE 29 HZ -0.10 -0.01 -0.06 -0.04 7.32 7.11 2j03S1 ARG 30 H 0.03 0.17 0.13 -0.55 8.46 8.24 2j03S1 ARG 30 HA -0.12 0.05 0.92 -0.75 4.34 4.43 2j03S1 ARG 30 HB2 0.01 -0.05 0.04 -0.04 1.90 1.86 2j03S1 ARG 30 HB3 -0.02 0.03 0.15 -0.04 1.80 1.93 2j03S1 ARG 30 HG2 -0.01 -0.03 -0.06 -0.04 1.67 1.53 2j03S1 ARG 30 HG3 -0.05 0.31 -0.21 -0.04 1.67 1.67 2j03S1 ARG 30 HD2 -0.04 -0.09 -0.16 -0.04 3.22 2.89 2j03S1 ARG 30 HD3 0.01 -0.05 -0.14 -0.04 3.22 3.00 2j03S1 SER 31 H -0.21 0.50 0.26 -0.55 8.46 8.46 2j03S1 SER 31 HA -0.40 0.15 0.57 -0.75 4.49 4.05 2j03S1 SER 31 HB2 -0.30 0.09 0.18 -0.04 3.95 3.88 2j03S1 SER 31 HB3 -0.07 0.00 0.43 -0.04 3.93 4.26 2j03S1 LEU 32 H -0.12 0.08 0.18 -0.55 8.37 7.97 2j03S1 LEU 32 HA -0.04 0.24 0.75 -0.75 4.35 4.54 2j03S1 LEU 32 HB2 -0.06 -0.03 0.06 -0.04 1.64 1.57 2j03S1 LEU 32 HB3 -0.04 0.03 0.19 -0.04 1.64 1.79 2j03S1 LEU 32 HG -0.04 -0.00 -0.28 -0.04 1.64 1.28 2j03S1 LEU 32 HD13 -0.01 0.00 -0.00 -0.04 0.93 0.88 2j03S1 LEU 32 HD23 -0.01 0.03 0.07 -0.04 0.89 0.93 2j03S1 LYS 33 H -0.08 -0.14 0.07 -0.55 8.42 7.72 2j03S1 LYS 33 HA -0.01 0.14 0.47 -0.75 4.32 4.17 2j03S1 LYS 33 HB2 -0.19 -0.04 -0.31 -0.04 1.87 1.29 2j03S1 LYS 33 HB3 -0.52 -0.01 -0.04 -0.04 1.79 1.18 2j03S1 LYS 33 HG2 -0.03 0.13 0.19 -0.04 1.46 1.70 2j03S1 LYS 33 HG3 -0.06 -0.00 0.04 -0.04 1.46 1.40 2j03S1 LYS 33 HD2 0.17 -0.02 0.03 -0.04 1.69 1.83 2j03S1 LYS 33 HD3 0.07 -0.06 0.17 -0.04 1.68 1.82 2j03S1 LYS 33 HE2 0.05 0.09 0.14 -0.04 2.99 3.23 2j03S1 LYS 33 HE3 0.02 -0.00 0.11 -0.04 2.99 3.08 2j03S1 HIS 34 H -0.04 -0.01 0.24 -0.55 8.41 8.05 2j03S1 HIS 34 HA 0.00 0.28 1.03 -0.75 4.63 5.19 2j03S1 HIS 34 HB2 0.25 0.05 0.10 -0.04 3.26 3.63 2j03S1 HIS 34 HB3 -0.11 -0.19 0.13 -0.04 3.20 2.99 2j03S1 HIS 34 HD2 0.03 0.03 -0.03 -0.04 6.97 6.96 2j03S1 HIS 34 HE1 -0.00 0.12 -0.03 -0.04 7.75 7.79 2j03S1 ILE 35 H 0.10 0.22 0.18 -0.55 8.25 8.20 2j03S1 ILE 35 HA 0.14 0.26 1.09 -0.75 4.18 4.92 2j03S1 ILE 35 HB 0.06 -0.05 -0.07 -0.04 1.89 1.80 2j03S1 ILE 35 HG12 0.14 0.11 -0.48 -0.04 1.49 1.22 2j03S1 ILE 35 HG13 0.09 -0.05 -0.22 -0.04 1.21 0.99 2j03S1 ILE 35 HG23 0.05 0.01 -0.03 -0.04 0.93 0.92 2j03S1 ILE 35 HD13 0.09 -0.00 -0.15 -0.04 0.88 0.78 2j03S1 TYR 36 H 0.35 0.78 0.26 -0.55 8.29 9.12 2j03S1 TYR 36 HA 0.07 0.21 0.99 -0.75 4.56 5.07 2j03S1 TYR 36 HB2 0.24 0.06 -0.08 -0.04 3.06 3.25 2j03S1 TYR 36 HB3 0.12 0.05 -0.08 -0.04 2.98 3.03 2j03S1 TYR 36 HD2 0.06 -0.10 -0.31 -0.04 7.15 6.76 2j03S1 TYR 36 HE2 0.08 0.01 -0.12 -0.04 6.85 6.77 2j03S1 ALA 37 H 0.16 0.39 0.07 -0.55 8.40 8.47 2j03S1 ALA 37 HA 0.14 0.18 0.78 -0.75 4.34 4.69 2j03S1 ALA 37 HB3 0.13 0.00 -0.11 -0.04 1.41 1.39 2j03S1 GLN 38 H 0.08 0.33 -0.07 -0.55 8.47 8.25 2j03S1 GLN 38 HA 0.06 0.10 0.73 -0.75 4.36 4.50 2j03S1 GLN 38 HB2 0.09 0.01 -0.33 -0.04 2.15 1.87 2j03S1 GLN 38 HB3 0.05 0.05 -0.02 -0.04 2.02 2.05 2j03S1 GLN 38 HG2 0.03 -0.03 -0.38 -0.04 2.40 1.97 2j03S1 GLN 38 HG3 0.04 0.10 -0.00 -0.04 2.39 2.49 2j03S1 GLN 38 HE21 0.01 -0.04 -0.11 -0.04 6.97 6.79 2j03S1 GLN 38 HE22 0.04 0.06 -0.16 -0.04 7.69 7.60 2j03S1 ILE 39 H 0.04 0.58 0.20 -0.55 8.25 8.52 2j03S1 ILE 39 HA 0.03 0.30 0.85 -0.75 4.18 4.60 2j03S1 ILE 39 HB 0.03 -0.20 0.28 -0.04 1.89 1.96 2j03S1 ILE 39 HG12 0.05 -0.05 -0.11 -0.04 1.49 1.34 2j03S1 ILE 39 HG13 0.04 0.03 -0.05 -0.04 1.21 1.18 2j03S1 ILE 39 HG23 0.02 0.01 -0.13 -0.04 0.93 0.79 2j03S1 ILE 39 HD13 0.06 0.03 -0.18 -0.04 0.88 0.75 2j03S1 ILE 40 H 0.01 0.62 0.46 -0.55 8.25 8.79 2j03S1 ILE 40 HA 0.01 0.19 1.26 -0.75 4.18 4.89 2j03S1 ILE 40 HB -0.01 -0.09 0.07 -0.04 1.89 1.82 2j03S1 ILE 40 HG12 0.00 0.04 -0.25 -0.04 1.49 1.24 2j03S1 ILE 40 HG13 0.00 0.09 -0.39 -0.04 1.21 0.87 2j03S1 ILE 40 HG23 -0.01 0.01 -0.19 -0.04 0.93 0.70 2j03S1 ILE 40 HD13 -0.02 -0.02 -0.09 -0.04 0.88 0.72 2j03S1 ASP 41 H 0.00 0.88 0.43 -0.55 8.40 9.16 2j03S1 ASP 41 HA 0.00 -0.00 1.08 -0.75 4.63 4.95 2j03S1 ASP 41 HB2 0.00 -0.03 0.07 -0.04 2.71 2.72 2j03S1 ASP 41 HB3 0.00 0.12 0.22 -0.04 2.70 3.00 2j03S1 ASP 42 H -0.01 0.07 0.14 -0.55 8.40 8.06 2j03S1 ASP 42 HA -0.01 0.13 0.55 -0.75 4.63 4.54 2j03S1 ASP 42 HB2 -0.01 0.06 0.03 -0.04 2.71 2.75 2j03S1 ASP 42 HB3 -0.01 -0.02 0.13 -0.04 2.70 2.75 2j03S1 GLU 43 H -0.01 0.16 0.10 -0.55 8.60 8.30 2j03S1 GLU 43 HA -0.01 0.03 0.39 -0.75 4.29 3.94 2j03S1 GLU 43 HB2 -0.00 0.32 0.22 -0.04 2.09 2.58 2j03S1 GLU 43 HB3 -0.00 0.01 0.10 -0.04 1.99 2.05 2j03S1 GLU 43 HG2 -0.01 0.01 0.01 -0.04 2.34 2.32 2j03S1 GLU 43 HG3 -0.01 -0.15 -0.32 -0.04 2.34 1.82 2j03S1 LYS 44 H -0.00 0.25 -1.69 -0.55 8.42 6.43 2j03S1 LYS 44 HA -0.00 0.10 0.57 -0.75 4.32 4.23 2j03S1 LYS 44 HB2 -0.00 0.04 0.02 -0.04 1.87 1.88 2j03S1 LYS 44 HB3 -0.00 0.00 0.05 -0.04 1.79 1.80 2j03S1 LYS 44 HG2 -0.00 0.04 0.02 -0.04 1.46 1.48 2j03S1 LYS 44 HG3 -0.00 -0.04 -0.47 -0.04 1.46 0.91 2j03S1 LYS 44 HD2 -0.00 -0.00 -0.04 -0.04 1.69 1.60 2j03S1 LYS 44 HD3 -0.00 -0.01 -0.02 -0.04 1.68 1.61 2j03S1 LYS 44 HE2 -0.00 0.00 -0.01 -0.04 2.99 2.94 2j03S1 LYS 44 HE3 -0.00 -0.01 -0.04 -0.04 2.99 2.90 2j03S1 GLY 45 H -0.01 0.06 -0.09 -0.55 8.43 7.85 2j03S1 GLY 45 HA2 -0.01 0.01 0.38 -0.51 4.01 3.89 2j03S1 GLY 45 HA3 -0.01 -0.03 0.35 -0.51 4.01 3.82 2j03S1 VAL 46 H -0.00 0.42 0.41 -0.55 8.24 8.52 2j03S1 VAL 46 HA 0.00 0.03 0.61 -0.75 4.13 4.02 2j03S1 VAL 46 HB 0.00 0.05 0.04 -0.04 2.12 2.17 2j03S1 VAL 46 HG13 0.00 -0.01 -0.02 -0.04 0.97 0.90 2j03S1 VAL 46 HG23 0.00 -0.01 -0.19 -0.04 0.95 0.71 2j03S1 THR 47 H 0.01 0.21 0.22 -0.55 8.28 8.17 2j03S1 THR 47 HA 0.01 0.11 1.16 -0.75 4.39 4.92 2j03S1 THR 47 HB 0.01 -0.00 0.04 -0.04 4.32 4.33 2j03S1 THR 47 HG23 0.02 0.06 -0.13 -0.04 1.22 1.12 2j03S1 LEU 48 H 0.02 0.54 0.30 -0.55 8.37 8.68 2j03S1 LEU 48 HA 0.01 0.22 1.07 -0.75 4.35 4.89 2j03S1 LEU 48 HB2 0.01 -0.13 0.17 -0.04 1.64 1.65 2j03S1 LEU 48 HB3 0.01 0.04 0.02 -0.04 1.64 1.68 2j03S1 LEU 48 HG 0.01 0.07 -0.28 -0.04 1.64 1.40 2j03S1 LEU 48 HD13 0.01 -0.05 -0.11 -0.04 0.93 0.73 2j03S1 LEU 48 HD23 0.01 0.01 -0.05 -0.04 0.89 0.82 2j03S1 VAL 49 H 0.02 0.07 0.22 -0.55 8.24 8.00 2j03S1 VAL 49 HA 0.02 0.19 0.65 -0.75 4.13 4.24 2j03S1 VAL 49 HB 0.03 -0.11 0.09 -0.04 2.12 2.09 2j03S1 VAL 49 HG13 0.03 0.03 -0.07 -0.04 0.97 0.92 2j03S1 VAL 49 HG23 0.02 0.02 -0.00 -0.04 0.95 0.95 2j03S1 SER 50 H 0.02 0.31 0.19 -0.55 8.46 8.44 2j03S1 SER 50 HA 0.05 0.14 0.74 -0.75 4.49 4.66 2j03S1 SER 50 HB2 0.05 -0.03 0.03 -0.04 3.95 3.96 2j03S1 SER 50 HB3 0.04 0.07 -0.23 -0.04 3.93 3.77 2j03S1 ALA 51 H 0.06 0.47 0.09 -0.55 8.40 8.47 2j03S1 ALA 51 HA 0.00 0.10 0.68 -0.75 4.34 4.37 2j03S1 ALA 51 HB3 0.03 0.04 -0.00 -0.04 1.41 1.43 2j03S1 SER 52 H -0.05 0.14 -0.00 -0.55 8.46 8.00 2j03S1 SER 52 HA -0.15 0.04 0.53 -0.75 4.49 4.15 2j03S1 SER 52 HB2 -0.71 -0.13 0.03 -0.04 3.95 3.10 2j03S1 SER 52 HB3 -0.16 0.09 -0.01 -0.04 3.93 3.81 2j03S1 SER 53 H -0.52 -0.06 0.03 -0.55 8.46 7.36 2j03S1 SER 53 HA -0.11 0.23 0.70 -0.75 4.49 4.55 2j03S1 SER 53 HB2 -0.02 -0.13 0.31 -0.04 3.95 4.07 2j03S1 SER 53 HB3 -0.12 -0.18 0.30 -0.04 3.93 3.89 2j03S1 LEU 54 H -0.61 0.04 0.17 -0.55 8.37 7.42 2j03S1 LEU 54 HA -0.29 0.41 0.79 -0.75 4.35 4.50 2j03S1 LEU 54 HB2 -2.18 -0.13 0.12 -0.04 1.64 -0.60 2j03S1 LEU 54 HB3 -0.71 -0.00 -0.01 -0.04 1.64 0.87 2j03S1 LEU 54 HG -0.13 -0.09 0.07 -0.04 1.64 1.45 2j03S1 LEU 54 HD13 -0.11 0.00 0.15 -0.04 0.93 0.93 2j03S1 LEU 54 HD23 -0.14 0.11 0.10 -0.04 0.89 0.92 2j03S1 ALA 55 H -0.39 -0.06 -0.14 -0.55 8.40 7.26 2j03S1 ALA 55 HA -0.10 0.15 0.36 -0.75 4.34 3.99 2j03S1 ALA 55 HB3 -0.18 -0.01 0.05 -0.04 1.41 1.22 2j03S1 LEU 56 H -0.19 -0.29 -2.00 -0.55 8.37 5.34 2j03S1 LEU 56 HA -0.07 0.13 0.64 -0.75 4.35 4.29 2j03S1 LEU 56 HB2 -0.10 -0.11 -0.30 -0.04 1.64 1.10 2j03S1 LEU 56 HB3 -0.12 0.36 -0.09 -0.04 1.64 1.76 2j03S1 LEU 56 HG -0.05 -0.02 -0.05 -0.04 1.64 1.48 2j03S1 LEU 56 HD13 -0.04 0.00 -0.02 -0.04 0.93 0.83 2j03S1 LEU 56 HD23 -0.05 0.00 -0.30 -0.04 0.89 0.50 2j03S1 LYS 57 H -0.13 0.26 0.07 -0.55 8.42 8.06 2j03S1 LYS 57 HA -0.08 0.08 0.37 -0.75 4.32 3.93 2j03S1 LYS 57 HB2 -0.05 0.40 0.47 -0.04 1.87 2.65 2j03S1 LYS 57 HB3 -0.05 -0.17 -0.02 -0.04 1.79 1.52 2j03S1 LYS 57 HG2 -0.04 -0.02 -0.05 -0.04 1.46 1.31 2j03S1 LYS 57 HG3 -0.03 0.03 0.05 -0.04 1.46 1.46 2j03S1 LYS 57 HD2 -0.03 -0.06 0.04 -0.04 1.69 1.60 2j03S1 LYS 57 HD3 -0.02 -0.02 0.02 -0.04 1.68 1.61 2j03S1 LYS 57 HE2 -0.02 0.01 0.04 -0.04 2.99 2.98 2j03S1 LYS 57 HE3 -0.03 0.11 0.05 -0.04 2.99 3.08 2j03S1 LEU 58 H -0.05 0.09 0.07 -0.55 8.37 7.93 2j03S1 LEU 58 HA -0.04 -0.09 0.42 -0.75 4.35 3.90 2j03S1 LEU 58 HB2 -0.04 0.02 0.06 -0.04 1.64 1.64 2j03S1 LEU 58 HB3 -0.06 0.07 -0.14 -0.04 1.64 1.48 2j03S1 LEU 58 HG -0.03 -0.02 -0.40 -0.04 1.64 1.14 2j03S1 LEU 58 HD13 -0.02 -0.07 0.06 -0.04 0.93 0.85 2j03S1 LEU 58 HD23 -0.03 0.02 -0.07 -0.04 0.89 0.77 2j03S1 LYS 59 H -0.02 0.03 0.11 -0.55 8.42 7.99 2j03S1 LYS 59 HA -0.02 0.04 0.30 -0.75 4.32 3.89 2j03S1 LYS 59 HB2 -0.02 0.08 -0.03 -0.04 1.87 1.86 2j03S1 LYS 59 HB3 -0.01 -0.47 0.30 -0.04 1.79 1.57 2j03S1 LYS 59 HG2 -0.01 0.05 0.10 -0.04 1.46 1.56 2j03S1 LYS 59 HG3 -0.02 -0.00 0.08 -0.04 1.46 1.48 2j03S1 LYS 59 HD2 -0.01 0.02 -0.05 -0.04 1.69 1.61 2j03S1 LYS 59 HD3 -0.01 -0.05 0.04 -0.04 1.68 1.62 2j03S1 LYS 59 HE2 -0.01 0.02 0.02 -0.04 2.99 2.97 2j03S1 LYS 59 HE3 -0.01 0.02 0.00 -0.04 2.99 2.96 2j03S1 GLY 60 H -0.00 -0.11 0.23 -0.55 8.43 8.00 2j03S1 GLY 60 HA2 0.02 0.25 0.69 -0.51 4.01 4.47 2j03S1 GLY 60 HA3 0.01 0.03 0.34 -0.51 4.01 3.88 2j03S1 ASN 61 H -0.00 -0.03 0.16 -0.55 8.53 8.11 2j03S1 ASN 61 HA 0.01 0.22 0.93 -0.75 4.76 5.16 2j03S1 ASN 61 HB2 -0.00 0.08 0.06 -0.04 2.88 2.98 2j03S1 ASN 61 HB3 -0.01 -0.03 0.15 -0.04 2.79 2.86 2j03S1 ASN 61 HD21 -0.01 0.04 -0.01 -0.04 7.03 7.00 2j03S1 ASN 61 HD22 -0.01 0.07 0.01 -0.04 7.74 7.77 2j03S1 LYS 62 H 0.01 0.24 0.11 -0.55 8.42 8.22 2j03S1 LYS 62 HA 0.02 0.10 0.24 -0.75 4.32 3.92 2j03S1 LYS 62 HB2 -0.00 -0.19 0.17 -0.04 1.87 1.81 2j03S1 LYS 62 HB3 0.01 0.03 -0.01 -0.04 1.79 1.78 2j03S1 LYS 62 HG2 0.01 -0.06 0.19 -0.04 1.46 1.56 2j03S1 LYS 62 HG3 0.00 0.05 0.05 -0.04 1.46 1.51 2j03S1 LYS 62 HD2 0.01 -0.06 -0.13 -0.04 1.69 1.47 2j03S1 LYS 62 HD3 0.03 0.10 0.03 -0.04 1.68 1.79 2j03S1 LYS 62 HE2 0.01 0.03 0.08 -0.04 2.99 3.06 2j03S1 LYS 62 HE3 0.00 -0.02 -0.00 -0.04 2.99 2.93 2j03S1 THR 63 H -0.01 0.11 -0.00 -0.55 8.28 7.83 2j03S1 THR 63 HA -0.02 0.09 0.31 -0.75 4.39 4.01 2j03S1 THR 63 HB -0.04 0.15 -0.03 -0.04 4.32 4.35 2j03S1 THR 63 HG23 -0.04 0.01 0.01 -0.04 1.22 1.15 2j03S1 GLU 64 H -0.02 -0.03 -0.24 -0.55 8.60 7.76 2j03S1 GLU 64 HA -0.02 0.06 0.29 -0.75 4.29 3.87 2j03S1 GLU 64 HB2 -0.01 -0.10 0.04 -0.04 2.09 1.98 2j03S1 GLU 64 HB3 -0.01 0.00 -0.05 -0.04 1.99 1.89 2j03S1 GLU 64 HG2 -0.01 -0.02 0.02 -0.04 2.34 2.28 2j03S1 GLU 64 HG3 -0.01 0.05 0.02 -0.04 2.34 2.36 2j03S1 VAL 65 H -0.01 0.64 -0.15 -0.55 8.24 8.17 2j03S1 VAL 65 HA -0.02 -0.11 0.32 -0.75 4.13 3.57 2j03S1 VAL 65 HB -0.00 0.25 0.15 -0.04 2.12 2.47 2j03S1 VAL 65 HG13 -0.02 -0.04 -0.23 -0.04 0.97 0.63 2j03S1 VAL 65 HG23 -0.02 -0.05 -0.17 -0.04 0.95 0.67 2j03S1 ALA 66 H -0.00 1.01 0.08 -0.55 8.40 8.94 2j03S1 ALA 66 HA 0.01 -0.14 0.40 -0.75 4.34 3.86 2j03S1 ALA 66 HB3 0.00 -0.07 0.15 -0.04 1.41 1.45 2j03S1 ARG 67 H 0.00 -0.18 0.36 -0.55 8.46 8.09 2j03S1 ARG 67 HA -0.01 0.05 0.35 -0.75 4.34 3.98 2j03S1 ARG 67 HB2 -0.02 0.34 -0.22 -0.04 1.90 1.96 2j03S1 ARG 67 HB3 -0.01 -0.12 0.05 -0.04 1.80 1.67 2j03S1 ARG 67 HG2 -0.02 -0.10 -0.01 -0.04 1.67 1.49 2j03S1 ARG 67 HG3 -0.03 0.36 0.26 -0.04 1.67 2.21 2j03S1 ARG 67 HD2 -0.02 -0.02 0.02 -0.04 3.22 3.16 2j03S1 ARG 67 HD3 -0.02 -0.08 0.01 -0.04 3.22 3.09 2j03S1 GLN 68 H -0.01 0.54 0.18 -0.55 8.47 8.64 2j03S1 GLN 68 HA -0.01 0.00 0.46 -0.75 4.36 4.06 2j03S1 GLN 68 HB2 -0.02 -0.00 0.03 -0.04 2.15 2.12 2j03S1 GLN 68 HB3 -0.01 -0.03 0.15 -0.04 2.02 2.08 2j03S1 GLN 68 HG2 -0.01 0.02 0.17 -0.04 2.40 2.53 2j03S1 GLN 68 HG3 -0.02 0.13 0.23 -0.04 2.39 2.69 2j03S1 GLN 68 HE21 -0.01 -0.07 -0.02 -0.04 6.97 6.82 2j03S1 GLN 68 HE22 -0.01 0.07 0.00 -0.04 7.69 7.71 2j03S1 VAL 69 H -0.01 0.27 -0.32 -0.55 8.24 7.64 2j03S1 VAL 69 HA -0.01 0.15 0.55 -0.75 4.13 4.07 2j03S1 VAL 69 HB -0.02 -0.01 -0.04 -0.04 2.12 2.01 2j03S1 VAL 69 HG13 0.02 -0.00 -0.00 -0.04 0.97 0.94 2j03S1 VAL 69 HG23 0.00 0.09 -0.15 -0.04 0.95 0.85 2j03S1 GLY 70 H 0.01 0.30 -0.10 -0.55 8.43 8.09 2j03S1 GLY 70 HA2 0.04 0.08 0.61 -0.51 4.01 4.23 2j03S1 GLY 70 HA3 0.02 0.09 0.32 -0.51 4.01 3.93 2j03S1 ARG 71 H 0.00 0.85 0.14 -0.55 8.46 8.89 2j03S1 ARG 71 HA 0.00 0.02 0.33 -0.75 4.34 3.93 2j03S1 ARG 71 HB2 -0.00 0.12 0.10 -0.04 1.90 2.08 2j03S1 ARG 71 HB3 -0.00 -0.04 -0.00 -0.04 1.80 1.71 2j03S1 ARG 71 HG2 -0.01 0.12 -0.09 -0.04 1.67 1.65 2j03S1 ARG 71 HG3 -0.01 -0.03 -0.01 -0.04 1.67 1.58 2j03S1 ARG 71 HD2 -0.00 -0.02 0.00 -0.04 3.22 3.16 2j03S1 ARG 71 HD3 -0.00 -0.02 -0.00 -0.04 3.22 3.15 2j03S1 ALA 72 H 0.00 0.26 -0.59 -0.55 8.40 7.53 2j03S1 ALA 72 HA -0.00 -0.04 0.26 -0.75 4.34 3.81 2j03S1 ALA 72 HB3 -0.00 0.13 0.05 -0.04 1.41 1.55 2j03S1 LEU 73 H 0.02 0.26 -0.31 -0.55 8.37 7.79 2j03S1 LEU 73 HA 0.03 -0.03 0.26 -0.75 4.35 3.85 2j03S1 LEU 73 HB2 0.04 0.20 0.08 -0.04 1.64 1.92 2j03S1 LEU 73 HB3 0.04 -0.06 -0.12 -0.04 1.64 1.46 2j03S1 LEU 73 HG 0.05 0.12 -0.03 -0.04 1.64 1.74 2j03S1 LEU 73 HD13 0.09 -0.03 -0.17 -0.04 0.93 0.78 2j03S1 LEU 73 HD23 0.04 -0.01 -0.33 -0.04 0.89 0.55 2j03S1 ALA 74 H 0.02 0.49 -0.25 -0.55 8.40 8.11 2j03S1 ALA 74 HA 0.01 -0.08 0.34 -0.75 4.34 3.85 2j03S1 ALA 74 HB3 0.01 0.04 0.12 -0.04 1.41 1.54 2j03S1 GLU 75 H 0.01 0.25 0.00 -0.55 8.60 8.31 2j03S1 GLU 75 HA 0.00 -0.02 0.30 -0.75 4.29 3.82 2j03S1 GLU 75 HB2 0.00 -0.03 0.13 -0.04 2.09 2.15 2j03S1 GLU 75 HB3 0.00 0.00 0.02 -0.04 1.99 1.97 2j03S1 GLU 75 HG2 0.00 -0.02 0.03 -0.04 2.34 2.31 2j03S1 GLU 75 HG3 0.00 0.03 0.07 -0.04 2.34 2.41 2j03S1 LYS 76 H 0.01 0.27 -0.07 -0.55 8.42 8.07 2j03S1 LYS 76 HA 0.01 -0.06 0.33 -0.75 4.32 3.85 2j03S1 LYS 76 HB2 0.01 0.22 0.15 -0.04 1.87 2.21 2j03S1 LYS 76 HB3 0.01 -0.11 -0.00 -0.04 1.79 1.65 2j03S1 LYS 76 HG2 0.00 -0.08 0.10 -0.04 1.46 1.45 2j03S1 LYS 76 HG3 0.01 -0.00 -0.03 -0.04 1.46 1.39 2j03S1 LYS 76 HD2 0.01 -0.04 0.06 -0.04 1.69 1.68 2j03S1 LYS 76 HD3 0.01 -0.04 0.07 -0.04 1.68 1.68 2j03S1 LYS 76 HE2 -0.00 -0.04 0.04 -0.04 2.99 2.95 2j03S1 LYS 76 HE3 0.00 0.08 0.07 -0.04 2.99 3.10 2j03S1 ALA 77 H 0.02 0.90 -0.19 -0.55 8.40 8.58 2j03S1 ALA 77 HA 0.02 -0.09 0.47 -0.75 4.34 3.98 2j03S1 ALA 77 HB3 0.02 -0.05 0.12 -0.04 1.41 1.46 2j03S1 LEU 78 H 0.01 0.47 0.21 -0.55 8.37 8.52 2j03S1 LEU 78 HA 0.01 0.05 0.43 -0.75 4.35 4.09 2j03S1 LEU 78 HB2 0.01 0.06 0.05 -0.04 1.64 1.71 2j03S1 LEU 78 HB3 0.01 -0.08 0.03 -0.04 1.64 1.56 2j03S1 LEU 78 HG 0.01 0.12 0.04 -0.04 1.64 1.77 2j03S1 LEU 78 HD13 0.01 -0.06 -0.07 -0.04 0.93 0.76 2j03S1 LEU 78 HD23 0.01 0.06 0.01 -0.04 0.89 0.93 2j03S1 ALA 79 H 0.01 0.67 -0.75 -0.55 8.40 7.79 2j03S1 ALA 79 HA 0.00 -0.10 0.37 -0.75 4.34 3.86 2j03S1 ALA 79 HB3 0.01 0.06 0.04 -0.04 1.41 1.48 2j03S1 LEU 80 H 0.01 0.71 0.09 -0.55 8.37 8.64 2j03S1 LEU 80 HA 0.01 0.13 0.84 -0.75 4.35 4.57 2j03S1 LEU 80 HB2 0.01 -0.06 0.20 -0.04 1.64 1.75 2j03S1 LEU 80 HB3 0.01 -0.05 0.09 -0.04 1.64 1.65 2j03S1 LEU 80 HG 0.01 0.17 0.18 -0.04 1.64 1.95 2j03S1 LEU 80 HD13 0.01 0.05 0.00 -0.04 0.93 0.95 2j03S1 LEU 80 HD23 0.01 -0.04 -0.02 -0.04 0.89 0.80 2j03S1 GLY 81 H 0.01 0.56 -0.44 -0.55 8.43 8.01 2j03S1 GLY 81 HA2 0.01 0.03 0.28 -0.51 4.01 3.82 2j03S1 GLY 81 HA3 0.01 0.00 0.41 -0.51 4.01 3.92 2j03S1 ILE 82 H 0.01 0.20 -0.16 -0.55 8.25 7.75 2j03S1 ILE 82 HA 0.01 0.20 0.82 -0.75 4.18 4.46 2j03S1 ILE 82 HB 0.02 -0.08 -0.23 -0.04 1.89 1.56 2j03S1 ILE 82 HG12 0.01 0.07 -0.47 -0.04 1.49 1.06 2j03S1 ILE 82 HG13 0.02 -0.08 -0.13 -0.04 1.21 0.97 2j03S1 ILE 82 HG23 0.02 0.01 -0.14 -0.04 0.93 0.78 2j03S1 ILE 82 HD13 0.01 0.05 -0.13 -0.04 0.88 0.77 2j03S1 LYS 83 H 0.01 0.24 -0.11 -0.55 8.42 8.02 2j03S1 LYS 83 HA 0.01 0.04 0.45 -0.75 4.32 4.07 2j03S1 LYS 83 HB2 0.01 0.09 -0.42 -0.04 1.87 1.51 2j03S1 LYS 83 HB3 0.01 -0.26 0.17 -0.04 1.79 1.66 2j03S1 LYS 83 HG2 0.01 -0.10 0.04 -0.04 1.46 1.37 2j03S1 LYS 83 HG3 0.01 0.08 0.06 -0.04 1.46 1.56 2j03S1 LYS 83 HD2 0.00 0.02 -0.00 -0.04 1.69 1.68 2j03S1 LYS 83 HD3 0.01 0.03 -0.04 -0.04 1.68 1.64 2j03S1 LYS 83 HE2 0.01 -0.03 0.02 -0.04 2.99 2.94 2j03S1 LYS 83 HE3 0.01 -0.01 0.03 -0.04 2.99 2.98 2j03S1 GLN 84 H 0.01 0.13 0.10 -0.55 8.47 8.17 2j03S1 GLN 84 HA 0.01 0.13 0.27 -0.75 4.36 4.02 2j03S1 GLN 84 HB2 0.01 -0.07 0.17 -0.04 2.15 2.22 2j03S1 GLN 84 HB3 0.01 0.08 -0.02 -0.04 2.02 2.04 2j03S1 GLN 84 HG2 0.01 -0.01 0.05 -0.04 2.40 2.41 2j03S1 GLN 84 HG3 0.01 0.19 0.13 -0.04 2.39 2.68 2j03S1 GLN 84 HE21 0.00 -0.01 0.04 -0.04 6.97 6.96 2j03S1 GLN 84 HE22 0.01 0.01 0.05 -0.04 7.69 7.71 2j03S1 VAL 85 H 0.02 0.34 0.08 -0.55 8.24 8.14 2j03S1 VAL 85 HA 0.02 0.18 0.47 -0.75 4.13 4.05 2j03S1 VAL 85 HB 0.04 0.06 0.14 -0.04 2.12 2.32 2j03S1 VAL 85 HG13 0.03 -0.02 -0.26 -0.04 0.97 0.68 2j03S1 VAL 85 HG23 0.05 0.00 -0.22 -0.04 0.95 0.74 2j03S1 ALA 86 H 0.04 0.49 0.34 -0.55 8.40 8.72 2j03S1 ALA 86 HA 0.06 0.21 1.00 -0.75 4.34 4.86 2j03S1 ALA 86 HB3 0.03 -0.01 0.08 -0.04 1.41 1.47 2j03S1 PHE 87 H 0.20 0.16 0.14 -0.55 8.34 8.28 2j03S1 PHE 87 HA 0.03 0.07 0.36 -0.75 4.62 4.34 2j03S1 PHE 87 HB2 0.04 0.18 0.15 -0.04 3.15 3.47 2j03S1 PHE 87 HB3 0.04 -0.00 0.17 -0.04 3.06 3.22 2j03S1 PHE 87 HD2 0.15 0.03 0.05 -0.04 7.28 7.47 2j03S1 PHE 87 HE2 0.24 -0.02 -0.06 -0.04 7.38 7.50 2j03S1 PHE 87 HZ 0.15 -0.07 -0.13 -0.04 7.32 7.23 2j03S1 ASP 88 H -1.36 0.24 0.14 -0.55 8.40 6.87 2j03S1 ASP 88 HA -0.32 0.04 0.13 -0.75 4.63 3.73 2j03S1 ASP 88 HB2 -0.18 0.40 -0.13 -0.04 2.71 2.75 2j03S1 ASP 88 HB3 -0.35 0.32 -0.34 -0.04 2.70 2.29 2j03S1 ARG 89 H -0.28 0.08 0.05 -0.55 8.46 7.76 2j03S1 ARG 89 HA -0.18 0.00 0.41 -0.75 4.34 3.82 2j03S1 ARG 89 HB2 -0.22 0.01 -0.19 -0.04 1.90 1.45 2j03S1 ARG 89 HB3 -0.00 0.04 0.03 -0.04 1.80 1.83 2j03S1 ARG 89 HG2 0.06 -0.07 -0.31 -0.04 1.67 1.31 2j03S1 ARG 89 HG3 0.00 -0.03 -0.06 -0.04 1.67 1.54 2j03S1 ARG 89 HD2 -0.03 0.07 -0.00 -0.04 3.22 3.22 2j03S1 ARG 89 HD3 -0.03 0.16 -0.11 -0.04 3.22 3.20 2j03S1 GLY 90 H -0.17 0.12 0.10 -0.55 8.43 7.93 2j03S1 GLY 90 HA2 -0.40 0.17 0.44 -0.51 4.01 3.72 2j03S1 GLY 90 HA3 -0.17 -0.06 0.32 -0.51 4.01 3.58 2j03S1 PRO 91 HA -0.10 0.09 0.40 -0.51 4.44 4.32 2j03S1 PRO 91 HB2 -0.17 0.11 0.00 -0.04 2.28 2.18 2j03S1 PRO 91 HB3 -0.62 0.02 0.12 -0.04 2.02 1.50 2j03S1 PRO 91 HG2 -0.03 0.04 -0.05 -0.04 2.03 1.95 2j03S1 PRO 91 HG3 -0.17 0.09 0.05 -0.04 2.03 1.96 2j03S1 PRO 91 HD2 -0.11 -0.11 0.18 -0.04 3.68 3.60 2j03S1 PRO 91 HD3 -0.25 0.13 0.17 -0.04 3.65 3.66 2j03S1 TYR 92 H 0.14 -0.17 -1.10 -0.55 8.29 6.61 2j03S1 TYR 92 HA 0.02 -0.09 0.14 -0.75 4.56 3.87 2j03S1 TYR 92 HB2 0.07 -0.06 -0.06 -0.04 3.06 2.97 2j03S1 TYR 92 HB3 -0.05 -0.13 -0.18 -0.04 2.98 2.58 2j03S1 TYR 92 HD2 0.10 0.19 -0.08 -0.04 7.15 7.31 2j03S1 TYR 92 HE2 0.08 -0.01 0.05 -0.04 6.85 6.93 2j03S1 LYS 93 H -0.14 0.16 -0.19 -0.55 8.42 7.69 2j03S1 LYS 93 HA -0.36 -0.03 0.34 -0.75 4.32 3.51 2j03S1 LYS 93 HB2 -0.06 0.01 0.06 -0.04 1.87 1.85 2j03S1 LYS 93 HB3 -0.06 0.18 0.08 -0.04 1.79 1.95 2j03S1 LYS 93 HG2 -0.10 -0.06 0.04 -0.04 1.46 1.30 2j03S1 LYS 93 HG3 -0.11 -0.02 -0.04 -0.04 1.46 1.25 2j03S1 LYS 93 HD2 -0.08 -0.01 0.03 -0.04 1.69 1.58 2j03S1 LYS 93 HD3 -0.13 -0.04 -0.01 -0.04 1.68 1.45 2j03S1 LYS 93 HE2 -0.10 0.10 -0.22 -0.04 2.99 2.72 2j03S1 LYS 93 HE3 -0.17 -0.02 -0.08 -0.04 2.99 2.68 2j03S1 TYR 94 H -0.93 0.06 0.01 -0.55 8.29 6.88 2j03S1 TYR 94 HA -0.07 0.02 0.27 -0.75 4.56 4.03 2j03S1 TYR 94 HB2 -0.14 -0.02 0.14 -0.04 3.06 3.00 2j03S1 TYR 94 HB3 -0.10 -0.03 0.17 -0.04 2.98 2.97 2j03S1 TYR 94 HD2 0.12 -0.04 0.00 -0.04 7.15 7.19 2j03S1 TYR 94 HE2 -0.13 -0.02 -0.01 -0.04 6.85 6.65 2j03S1 HIS 95 H -0.14 0.16 0.16 -0.55 8.41 8.05 2j03S1 HIS 95 HA -0.25 0.07 0.56 -0.75 4.63 4.25 2j03S1 HIS 95 HB2 -0.11 0.14 -0.35 -0.04 3.26 2.90 2j03S1 HIS 95 HB3 -0.10 -0.03 0.17 -0.04 3.20 3.20 2j03S1 HIS 95 HD2 -0.08 0.10 0.11 -0.04 6.97 7.07 2j03S1 HIS 95 HE1 -0.03 -0.02 0.04 -0.04 7.75 7.69 2j03S1 GLY 96 H -0.35 0.09 0.14 -0.55 8.43 7.77 2j03S1 GLY 96 HA2 -0.28 0.01 0.34 -0.51 4.01 3.57 2j03S1 GLY 96 HA3 -0.12 -0.07 0.36 -0.51 4.01 3.68 2j03S1 ARG 97 H -0.02 0.02 -0.07 -0.55 8.46 7.84 2j03S1 ARG 97 HA -0.01 -0.06 0.35 -0.75 4.34 3.87 2j03S1 ARG 97 HB2 0.07 -0.07 -0.01 -0.04 1.90 1.85 2j03S1 ARG 97 HB3 0.04 -0.03 0.06 -0.04 1.80 1.83 2j03S1 ARG 97 HG2 0.07 0.03 -0.09 -0.04 1.67 1.64 2j03S1 ARG 97 HG3 0.13 0.07 -0.54 -0.04 1.67 1.28 2j03S1 ARG 97 HD2 0.16 -0.09 -0.12 -0.04 3.22 3.12 2j03S1 ARG 97 HD3 0.13 0.04 -0.07 -0.04 3.22 3.28 2j03S1 VAL 98 H -0.00 0.12 0.20 -0.55 8.24 8.01 2j03S1 VAL 98 HA -0.06 0.10 0.60 -0.75 4.13 4.02 2j03S1 VAL 98 HB -0.12 0.24 -0.19 -0.04 2.12 2.01 2j03S1 VAL 98 HG13 -0.07 -0.26 -0.13 -0.04 0.97 0.47 2j03S1 VAL 98 HG23 -0.24 0.07 0.09 -0.04 0.95 0.83 2j03S1 LYS 99 H -0.11 0.26 0.09 -0.55 8.42 8.11 2j03S1 LYS 99 HA -0.01 0.09 0.68 -0.75 4.32 4.32 2j03S1 LYS 99 HB2 -0.17 0.10 -0.02 -0.04 1.87 1.75 2j03S1 LYS 99 HB3 -0.01 0.02 0.11 -0.04 1.79 1.87 2j03S1 LYS 99 HG2 0.12 -0.06 -0.38 -0.04 1.46 1.10 2j03S1 LYS 99 HG3 0.18 0.01 -0.14 -0.04 1.46 1.47 2j03S1 LYS 99 HD2 0.06 -0.08 -0.02 -0.04 1.69 1.61 2j03S1 LYS 99 HD3 0.04 0.39 -0.02 -0.04 1.68 2.05 2j03S1 LYS 99 HE2 0.08 -0.06 -0.22 -0.04 2.99 2.74 2j03S1 LYS 99 HE3 0.13 -0.06 -0.27 -0.04 2.99 2.75 2j03S1 ALA 100 H -0.07 0.02 -0.05 -0.55 8.40 7.76 2j03S1 ALA 100 HA -0.04 0.30 0.34 -0.75 4.34 4.18 2j03S1 ALA 100 HB3 -0.04 -0.01 0.11 -0.04 1.41 1.43 2j03S1 LEU 101 H -0.03 0.48 0.51 -0.55 8.37 8.79 2j03S1 LEU 101 HA -0.01 0.01 0.68 -0.75 4.35 4.27 2j03S1 LEU 101 HB2 -0.01 -0.06 -0.41 -0.04 1.64 1.12 2j03S1 LEU 101 HB3 -0.01 0.10 -0.08 -0.04 1.64 1.61 2j03S1 LEU 101 HG -0.00 -0.11 -0.09 -0.04 1.64 1.39 2j03S1 LEU 101 HD13 -0.00 0.03 -0.24 -0.04 0.93 0.68 2j03S1 LEU 101 HD23 -0.01 -0.15 0.10 -0.04 0.89 0.79 2j03S1 ALA 102 H -0.01 0.03 0.08 -0.55 8.40 7.96 2j03S1 ALA 102 HA -0.00 0.11 0.28 -0.75 4.34 3.97 2j03S1 ALA 102 HB3 -0.00 -0.04 0.12 -0.04 1.41 1.45 2j03S1 GLU 103 H 0.00 0.08 0.08 -0.55 8.60 8.21 2j03S1 GLU 103 HA 0.00 -0.01 0.35 -0.75 4.29 3.88 2j03S1 GLU 103 HB2 0.01 0.11 0.28 -0.04 2.09 2.45 2j03S1 GLU 103 HB3 0.01 0.02 0.05 -0.04 1.99 2.03 2j03S1 GLU 103 HG2 0.00 -0.08 -0.64 -0.04 2.34 1.59 2j03S1 GLU 103 HG3 0.00 -0.06 -0.12 -0.04 2.34 2.12 2j03S1 GLY 104 H 0.01 0.17 0.19 -0.55 8.43 8.25 2j03S1 GLY 104 HA2 0.01 -0.02 0.34 -0.51 4.01 3.84 2j03S1 GLY 104 HA3 0.02 0.05 0.29 -0.51 4.01 3.85 2j03S1 ALA 105 H 0.01 0.06 -0.19 -0.55 8.40 7.74 2j03S1 ALA 105 HA 0.00 0.16 0.62 -0.75 4.34 4.38 2j03S1 ALA 105 HB3 0.01 -0.01 0.09 -0.04 1.41 1.45 2j03S1 ARG 106 H 0.02 0.23 -0.86 -0.55 8.46 7.29 2j03S1 ARG 106 HA 0.03 0.41 0.63 -0.75 4.34 4.66 2j03S1 ARG 106 HB2 0.05 -0.07 -0.16 -0.04 1.90 1.68 2j03S1 ARG 106 HB3 0.03 0.07 -0.13 -0.04 1.80 1.74 2j03S1 ARG 106 HG2 0.09 -0.01 -0.25 -0.04 1.67 1.46 2j03S1 ARG 106 HG3 0.15 -0.02 -0.52 -0.04 1.67 1.24 2j03S1 ARG 106 HD2 0.01 0.36 -0.19 -0.04 3.22 3.36 2j03S1 ARG 106 HD3 0.17 -0.27 -0.02 -0.04 3.22 3.06 2j03S1 GLU 107 H 0.00 -0.03 -0.46 -0.55 8.60 7.56 2j03S1 GLU 107 HA -0.01 -0.01 0.23 -0.75 4.29 3.74 2j03S1 GLU 107 HB2 -0.00 0.03 -0.41 -0.04 2.09 1.67 2j03S1 GLU 107 HB3 -0.02 0.06 0.04 -0.04 1.99 2.03 2j03S1 GLU 107 HG2 -0.01 -0.02 -0.00 -0.04 2.34 2.27 2j03S1 GLU 107 HG3 -0.01 -0.13 0.09 -0.04 2.34 2.24 2j03S1 GLY 108 H -0.02 0.01 0.01 -0.55 8.43 7.88 2j03S1 GLY 108 HA2 -0.03 -0.10 0.17 -0.51 4.01 3.54 2j03S1 GLY 108 HA3 -0.08 0.02 0.37 -0.51 4.01 3.81