============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 12 rings ring int. center anis. iso. HIS 2 0.900 -53.581 -68.297 -26.683 -99.200 -91.000 HIS 12 0.900 -37.245 -62.964 -15.276 -99.200 -91.000 HIS 15 0.900 -33.813 -67.090 -13.456 -99.200 -91.000 TYR 20 0.840 -32.464 -71.909 -22.290 -99.200 -91.000 HIS 30 0.900 -17.061 -79.048 -15.284 -99.200 -91.000 PHE 46 1.000 -27.579 -71.166 -25.695 -99.200 -91.000 HIS 49 0.900 -26.881 -71.023 -33.807 -99.200 -91.000 HIS 52 0.900 -23.325 -75.919 -38.108 -99.200 -91.000 HIS 60 0.900 -20.309 -62.824 -38.295 -99.200 -91.000 PHE 79 1.000 -14.646 -70.239 -32.649 -99.200 -91.000 TYR 86 0.840 -18.051 -82.581 -31.707 -99.200 -91.000 TYR 93 0.840 -22.488 -80.567 -34.302 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2j03R1 ARG 2 HA -0.20 -0.07 0.21 -0.75 4.34 3.53 2j03R1 ARG 2 HB2 -0.06 0.01 -0.08 -0.04 1.90 1.73 2j03R1 ARG 2 HB3 -0.07 -0.01 0.05 -0.04 1.80 1.73 2j03R1 ARG 2 HG2 -0.04 0.00 -0.01 -0.04 1.67 1.58 2j03R1 ARG 2 HG3 -0.07 -0.00 0.04 -0.04 1.67 1.60 2j03R1 ARG 2 HD2 -0.12 0.01 0.18 -0.04 3.22 3.25 2j03R1 ARG 2 HD3 -0.03 -0.03 -0.06 -0.04 3.22 3.06 2j03R1 HIS 3 H -0.05 0.17 0.15 -0.55 8.41 8.12 2j03R1 HIS 3 HA 0.00 0.19 0.88 -0.75 4.63 4.95 2j03R1 HIS 3 HB2 0.00 -0.00 0.01 -0.04 3.26 3.24 2j03R1 HIS 3 HB3 0.00 -0.07 0.09 -0.04 3.20 3.19 2j03R1 HIS 3 HD2 0.00 -0.02 -0.07 -0.04 6.97 6.84 2j03R1 HIS 3 HE1 0.00 -0.01 -0.03 -0.04 7.75 7.67 2j03R1 LEU 4 H 0.11 0.16 0.11 -0.55 8.37 8.20 2j03R1 LEU 4 HA 0.05 0.04 0.31 -0.75 4.35 4.00 2j03R1 LEU 4 HB2 0.05 -0.01 0.01 -0.04 1.64 1.65 2j03R1 LEU 4 HB3 0.03 0.18 0.43 -0.04 1.64 2.24 2j03R1 LEU 4 HG 0.02 -0.01 0.05 -0.04 1.64 1.67 2j03R1 LEU 4 HD13 0.02 -0.01 -0.11 -0.04 0.93 0.79 2j03R1 LEU 4 HD23 0.02 -0.02 0.10 -0.04 0.89 0.95 2j03R1 LYS 5 H 0.05 0.13 -0.16 -0.55 8.42 7.88 2j03R1 LYS 5 HA 0.02 0.09 0.27 -0.75 4.32 3.94 2j03R1 LYS 5 HB2 0.04 -0.01 0.05 -0.04 1.87 1.91 2j03R1 LYS 5 HB3 0.02 0.02 0.16 -0.04 1.79 1.96 2j03R1 LYS 5 HG2 0.01 0.04 -0.02 -0.04 1.46 1.45 2j03R1 LYS 5 HG3 0.01 0.02 -0.03 -0.04 1.46 1.42 2j03R1 LYS 5 HD2 0.03 -0.18 -0.34 -0.04 1.69 1.16 2j03R1 LYS 5 HD3 0.03 0.11 -0.22 -0.04 1.68 1.56 2j03R1 LYS 5 HE2 0.00 -0.01 -0.13 -0.04 2.99 2.81 2j03R1 LYS 5 HE3 -0.01 0.02 -0.24 -0.04 2.99 2.71 2j03R1 SER 6 H 0.02 0.60 -1.05 -0.55 8.46 7.49 2j03R1 SER 6 HA 0.01 0.19 0.94 -0.75 4.49 4.89 2j03R1 SER 6 HB2 0.01 -0.00 -0.02 -0.04 3.95 3.90 2j03R1 SER 6 HB3 0.02 0.01 -0.18 -0.04 3.93 3.73 2j03R1 GLY 7 H 0.01 0.10 0.10 -0.55 8.43 8.10 2j03R1 GLY 7 HA2 0.01 -0.04 0.32 -0.51 4.01 3.78 2j03R1 GLY 7 HA3 0.01 0.02 0.38 -0.51 4.01 3.91 2j03R1 ARG 8 H 0.01 0.07 0.22 -0.55 8.46 8.21 2j03R1 ARG 8 HA 0.01 -0.05 0.46 -0.75 4.34 4.01 2j03R1 ARG 8 HB2 0.01 0.01 -0.08 -0.04 1.90 1.80 2j03R1 ARG 8 HB3 0.01 0.04 -0.01 -0.04 1.80 1.80 2j03R1 ARG 8 HG2 0.00 -0.04 0.09 -0.04 1.67 1.69 2j03R1 ARG 8 HG3 -0.00 0.02 0.04 -0.04 1.67 1.69 2j03R1 ARG 8 HD2 0.00 0.01 0.06 -0.04 3.22 3.24 2j03R1 ARG 8 HD3 0.00 -0.02 0.07 -0.04 3.22 3.23 2j03R1 LYS 9 H 0.01 0.00 0.12 -0.55 8.42 8.00 2j03R1 LYS 9 HA 0.02 0.04 0.28 -0.75 4.32 3.91 2j03R1 LYS 9 HB2 0.02 -0.08 0.04 -0.04 1.87 1.81 2j03R1 LYS 9 HB3 0.01 0.01 0.11 -0.04 1.79 1.89 2j03R1 LYS 9 HG2 0.02 -0.03 -0.09 -0.04 1.46 1.32 2j03R1 LYS 9 HG3 0.02 -0.00 -0.29 -0.04 1.46 1.15 2j03R1 LYS 9 HD2 0.01 -0.03 -0.06 -0.04 1.69 1.57 2j03R1 LYS 9 HD3 0.01 0.01 -0.00 -0.04 1.68 1.66 2j03R1 LYS 9 HE2 -0.00 0.06 -0.11 -0.04 2.99 2.89 2j03R1 LYS 9 HE3 0.00 -0.00 -0.16 -0.04 2.99 2.79 2j03R1 LEU 10 H 0.02 0.11 0.02 -0.55 8.37 7.97 2j03R1 LEU 10 HA 0.05 -0.00 0.40 -0.75 4.35 4.04 2j03R1 LEU 10 HB2 0.01 -0.06 -0.06 -0.04 1.64 1.49 2j03R1 LEU 10 HB3 -0.01 -0.04 -0.03 -0.04 1.64 1.52 2j03R1 LEU 10 HG 0.05 0.56 -0.13 -0.04 1.64 2.08 2j03R1 LEU 10 HD13 0.02 -0.05 -0.04 -0.04 0.93 0.82 2j03R1 LEU 10 HD23 0.14 -0.06 0.09 -0.04 0.89 1.02 2j03R1 ASN 11 H -0.01 0.12 0.10 -0.55 8.53 8.19 2j03R1 ASN 11 HA -0.00 0.30 1.01 -0.75 4.76 5.31 2j03R1 ASN 11 HB2 -0.00 0.00 0.03 -0.04 2.88 2.87 2j03R1 ASN 11 HB3 -0.03 -0.01 0.02 -0.04 2.79 2.73 2j03R1 ASN 11 HD21 0.01 0.03 0.06 -0.04 7.03 7.09 2j03R1 ASN 11 HD22 0.00 0.02 0.05 -0.04 7.74 7.77 2j03R1 ARG 12 H 0.00 0.15 0.14 -0.55 8.46 8.20 2j03R1 ARG 12 HA 0.03 0.04 0.33 -0.75 4.34 3.99 2j03R1 ARG 12 HB2 -0.18 0.31 0.61 -0.04 1.90 2.60 2j03R1 ARG 12 HB3 -0.10 -0.11 0.27 -0.04 1.80 1.82 2j03R1 ARG 12 HG2 -0.03 0.01 -0.02 -0.04 1.67 1.59 2j03R1 ARG 12 HG3 -0.13 -0.10 -0.43 -0.04 1.67 0.98 2j03R1 ARG 12 HD2 -0.40 0.05 -0.07 -0.04 3.22 2.76 2j03R1 ARG 12 HD3 -1.00 -0.07 -0.13 -0.04 3.22 1.97 2j03R1 HIS 13 H -0.21 0.13 0.21 -0.55 8.41 7.99 2j03R1 HIS 13 HA -0.01 0.16 0.43 -0.75 4.63 4.45 2j03R1 HIS 13 HB2 -0.00 0.00 0.06 -0.04 3.26 3.28 2j03R1 HIS 13 HB3 0.01 0.19 -0.25 -0.04 3.20 3.10 2j03R1 HIS 13 HD2 0.00 -0.06 -0.89 -0.04 6.97 5.98 2j03R1 HIS 13 HE1 -0.09 0.08 -0.02 -0.04 7.75 7.67 2j03R1 SER 14 H 0.11 0.20 0.07 -0.55 8.46 8.30 2j03R1 SER 14 HA 0.01 0.09 0.29 -0.75 4.49 4.13 2j03R1 SER 14 HB2 0.04 0.10 0.12 -0.04 3.95 4.17 2j03R1 SER 14 HB3 0.04 0.08 0.15 -0.04 3.93 4.16 2j03R1 SER 15 H 0.14 0.11 0.06 -0.55 8.46 8.22 2j03R1 SER 15 HA 0.02 0.05 0.33 -0.75 4.49 4.15 2j03R1 SER 15 HB2 0.07 0.07 0.02 -0.04 3.95 4.07 2j03R1 SER 15 HB3 0.07 0.04 0.12 -0.04 3.93 4.12 2j03R1 HIS 16 H -0.13 0.05 -0.12 -0.55 8.41 7.66 2j03R1 HIS 16 HA -0.18 0.02 0.34 -0.75 4.63 4.05 2j03R1 HIS 16 HB2 -0.90 -0.03 0.15 -0.04 3.26 2.44 2j03R1 HIS 16 HB3 -0.57 -0.22 0.26 -0.04 3.20 2.63 2j03R1 HIS 16 HD2 -0.13 0.01 0.03 -0.04 6.97 6.84 2j03R1 HIS 16 HE1 -0.07 0.01 -0.01 -0.04 7.75 7.63 2j03R1 ARG 17 H -0.23 0.30 0.05 -0.55 8.46 8.03 2j03R1 ARG 17 HA -0.44 -0.02 0.39 -0.75 4.34 3.51 2j03R1 ARG 17 HB2 -0.19 -0.10 -0.07 -0.04 1.90 1.50 2j03R1 ARG 17 HB3 -0.20 0.04 0.02 -0.04 1.80 1.62 2j03R1 ARG 17 HG2 -0.25 0.00 -0.08 -0.04 1.67 1.30 2j03R1 ARG 17 HG3 -0.64 -0.05 -0.07 -0.04 1.67 0.87 2j03R1 ARG 17 HD2 -0.06 0.03 -0.02 -0.04 3.22 3.13 2j03R1 ARG 17 HD3 -0.14 0.07 0.04 -0.04 3.22 3.14 2j03R1 LEU 18 H -0.22 0.39 -0.09 -0.55 8.37 7.90 2j03R1 LEU 18 HA -0.37 -0.05 0.36 -0.75 4.35 3.53 2j03R1 LEU 18 HB2 -0.09 -0.07 0.03 -0.04 1.64 1.47 2j03R1 LEU 18 HB3 -0.08 0.09 0.03 -0.04 1.64 1.64 2j03R1 LEU 18 HG -0.01 -0.03 -0.04 -0.04 1.64 1.52 2j03R1 LEU 18 HD13 -0.03 0.01 -0.45 -0.04 0.93 0.43 2j03R1 LEU 18 HD23 -0.02 -0.02 0.05 -0.04 0.89 0.87 2j03R1 ALA 19 H -0.13 0.95 -0.05 -0.55 8.40 8.62 2j03R1 ALA 19 HA -0.06 -0.01 0.47 -0.75 4.34 3.98 2j03R1 ALA 19 HB3 -0.01 -0.03 0.10 -0.04 1.41 1.43 2j03R1 LEU 20 H -0.30 0.81 -0.08 -0.55 8.37 8.26 2j03R1 LEU 20 HA -0.13 -0.04 0.45 -0.75 4.35 3.87 2j03R1 LEU 20 HB2 -0.39 -0.06 0.08 -0.04 1.64 1.23 2j03R1 LEU 20 HB3 -0.45 0.17 0.28 -0.04 1.64 1.60 2j03R1 LEU 20 HG 0.02 -0.02 -0.19 -0.04 1.64 1.41 2j03R1 LEU 20 HD13 -0.10 -0.02 0.01 -0.04 0.93 0.78 2j03R1 LEU 20 HD23 -0.15 -0.03 -0.02 -0.04 0.89 0.65 2j03R1 TYR 21 H -0.49 0.39 0.04 -0.55 8.29 7.68 2j03R1 TYR 21 HA -0.29 -0.04 0.36 -0.75 4.56 3.84 2j03R1 TYR 21 HB2 -0.77 0.11 0.17 -0.04 3.06 2.52 2j03R1 TYR 21 HB3 -1.40 -0.02 0.01 -0.04 2.98 1.53 2j03R1 TYR 21 HD2 -0.27 -0.04 -0.04 -0.04 7.15 6.76 2j03R1 TYR 21 HE2 -0.10 -0.01 -0.05 -0.04 6.85 6.65 2j03R1 ARG 22 H -0.22 0.50 -0.07 -0.55 8.46 8.12 2j03R1 ARG 22 HA 0.12 -0.04 0.26 -0.75 4.34 3.93 2j03R1 ARG 22 HB2 -0.02 0.04 0.17 -0.04 1.90 2.04 2j03R1 ARG 22 HB3 0.05 0.10 0.08 -0.04 1.80 1.98 2j03R1 ARG 22 HG2 0.19 -0.04 0.11 -0.04 1.67 1.89 2j03R1 ARG 22 HG3 -0.02 0.02 0.12 -0.04 1.67 1.74 2j03R1 ARG 22 HD2 0.01 -0.11 -0.01 -0.04 3.22 3.07 2j03R1 ARG 22 HD3 0.06 0.18 0.13 -0.04 3.22 3.55 2j03R1 ASN 23 H -0.03 0.54 -0.25 -0.55 8.53 8.24 2j03R1 ASN 23 HA 0.02 -0.07 0.35 -0.75 4.76 4.30 2j03R1 ASN 23 HB2 -0.02 0.17 0.25 -0.04 2.88 3.24 2j03R1 ASN 23 HB3 0.01 -0.12 0.03 -0.04 2.79 2.66 2j03R1 ASN 23 HD21 0.01 -0.08 0.01 -0.04 7.03 6.93 2j03R1 ASN 23 HD22 -0.00 -0.06 0.01 -0.04 7.74 7.65 2j03R1 GLN 24 H 0.00 0.67 0.01 -0.55 8.47 8.61 2j03R1 GLN 24 HA 0.03 -0.05 0.45 -0.75 4.36 4.04 2j03R1 GLN 24 HB2 0.01 0.05 0.16 -0.04 2.15 2.34 2j03R1 GLN 24 HB3 0.02 -0.09 0.02 -0.04 2.02 1.94 2j03R1 GLN 24 HG2 0.01 -0.00 0.02 -0.04 2.40 2.39 2j03R1 GLN 24 HG3 0.04 -0.01 -0.11 -0.04 2.39 2.27 2j03R1 GLN 24 HE21 0.01 -0.11 -0.14 -0.04 6.97 6.69 2j03R1 GLN 24 HE22 0.00 0.08 -0.05 -0.04 7.69 7.69 2j03R1 ALA 25 H 0.07 0.72 -0.02 -0.55 8.40 8.63 2j03R1 ALA 25 HA 0.11 -0.04 0.28 -0.75 4.34 3.93 2j03R1 ALA 25 HB3 0.30 0.03 -0.00 -0.04 1.41 1.69 2j03R1 LYS 26 H 0.07 0.72 -0.11 -0.55 8.42 8.54 2j03R1 LYS 26 HA 0.02 -0.07 0.32 -0.75 4.32 3.84 2j03R1 LYS 26 HB2 0.02 0.23 0.15 -0.04 1.87 2.23 2j03R1 LYS 26 HB3 0.01 -0.11 0.03 -0.04 1.79 1.67 2j03R1 LYS 26 HG2 0.04 -0.19 0.06 -0.04 1.46 1.33 2j03R1 LYS 26 HG3 0.05 0.30 -0.01 -0.04 1.46 1.75 2j03R1 LYS 26 HD2 0.02 0.03 -0.03 -0.04 1.69 1.68 2j03R1 LYS 26 HD3 0.02 -0.08 0.01 -0.04 1.68 1.58 2j03R1 LYS 26 HE2 0.03 -0.24 -0.07 -0.04 2.99 2.67 2j03R1 LYS 26 HE3 0.04 0.20 -0.12 -0.04 2.99 3.06 2j03R1 SER 27 H 0.02 0.49 -0.28 -0.55 8.46 8.14 2j03R1 SER 27 HA -0.07 -0.01 0.60 -0.75 4.49 4.25 2j03R1 SER 27 HB2 0.05 0.13 0.25 -0.04 3.95 4.34 2j03R1 SER 27 HB3 0.12 -0.07 0.04 -0.04 3.93 3.98 2j03R1 LEU 28 H 0.04 0.74 0.11 -0.55 8.37 8.71 2j03R1 LEU 28 HA 0.06 -0.02 0.10 -0.75 4.35 3.73 2j03R1 LEU 28 HB2 0.04 -0.06 -0.03 -0.04 1.64 1.56 2j03R1 LEU 28 HB3 0.04 0.06 -0.04 -0.04 1.64 1.66 2j03R1 LEU 28 HG 0.03 -0.07 -0.14 -0.04 1.64 1.43 2j03R1 LEU 28 HD13 0.03 -0.00 -0.13 -0.04 0.93 0.78 2j03R1 LEU 28 HD23 0.04 -0.05 -0.19 -0.04 0.89 0.65 2j03R1 LEU 29 H -0.00 0.22 -0.98 -0.55 8.37 7.06 2j03R1 LEU 29 HA 0.02 0.16 0.94 -0.75 4.35 4.71 2j03R1 LEU 29 HB2 -0.00 0.11 -0.01 -0.04 1.64 1.70 2j03R1 LEU 29 HB3 -0.01 -0.03 -0.07 -0.04 1.64 1.49 2j03R1 LEU 29 HG -0.01 -0.00 -0.01 -0.04 1.64 1.57 2j03R1 LEU 29 HD13 0.01 0.10 -0.39 -0.04 0.93 0.61 2j03R1 LEU 29 HD23 -0.03 -0.02 -0.11 -0.04 0.89 0.69 2j03R1 THR 30 H -0.08 0.32 0.18 -0.55 8.28 8.15 2j03R1 THR 30 HA -0.10 -0.00 0.54 -0.75 4.39 4.06 2j03R1 THR 30 HB -0.41 0.02 0.35 -0.04 4.32 4.24 2j03R1 THR 30 HG23 -0.49 -0.04 -0.03 -0.04 1.22 0.62 2j03R1 HIS 31 H -0.04 0.57 0.00 -0.55 8.41 8.40 2j03R1 HIS 31 HA 0.02 0.21 0.98 -0.75 4.63 5.09 2j03R1 HIS 31 HB2 0.02 0.12 -0.02 -0.04 3.26 3.34 2j03R1 HIS 31 HB3 0.01 -0.06 0.14 -0.04 3.20 3.25 2j03R1 HIS 31 HD2 0.01 -0.02 -0.00 -0.04 6.97 6.91 2j03R1 HIS 31 HE1 0.01 -0.03 -0.02 -0.04 7.75 7.66 2j03R1 GLY 32 H 0.06 0.15 -0.44 -0.55 8.43 7.65 2j03R1 GLY 32 HA2 0.06 0.14 0.42 -0.51 4.01 4.13 2j03R1 GLY 32 HA3 0.06 0.05 0.46 -0.51 4.01 4.08 2j03R1 ARG 33 H 0.08 0.53 -0.37 -0.55 8.46 8.15 2j03R1 ARG 33 HA 0.04 0.31 0.97 -0.75 4.34 4.91 2j03R1 ARG 33 HB2 0.02 -0.00 0.04 -0.04 1.90 1.92 2j03R1 ARG 33 HB3 0.02 -0.07 -0.01 -0.04 1.80 1.70 2j03R1 ARG 33 HG2 0.03 -0.04 -0.06 -0.04 1.67 1.56 2j03R1 ARG 33 HG3 0.04 0.03 -0.06 -0.04 1.67 1.63 2j03R1 ARG 33 HD2 0.01 0.01 -0.01 -0.04 3.22 3.19 2j03R1 ARG 33 HD3 0.01 -0.04 -0.04 -0.04 3.22 3.11 2j03R1 ILE 34 H 0.03 0.38 0.26 -0.55 8.25 8.37 2j03R1 ILE 34 HA 0.03 0.09 0.63 -0.75 4.18 4.18 2j03R1 ILE 34 HB 0.04 0.08 -0.09 -0.04 1.89 1.88 2j03R1 ILE 34 HG12 0.10 0.16 -0.57 -0.04 1.49 1.13 2j03R1 ILE 34 HG13 0.07 -0.07 -0.23 -0.04 1.21 0.94 2j03R1 ILE 34 HG23 0.03 -0.04 -0.29 -0.04 0.93 0.59 2j03R1 ILE 34 HD13 0.12 -0.01 0.03 -0.04 0.88 0.98 2j03R1 THR 35 H 0.01 0.20 0.12 -0.55 8.28 8.06 2j03R1 THR 35 HA 0.01 0.29 1.39 -0.75 4.39 5.32 2j03R1 THR 35 HB 0.00 -0.04 0.14 -0.04 4.32 4.39 2j03R1 THR 35 HG23 0.00 0.03 -0.16 -0.04 1.22 1.06 2j03R1 THR 36 H 0.01 0.39 0.18 -0.55 8.28 8.30 2j03R1 THR 36 HA 0.00 0.19 0.82 -0.75 4.39 4.65 2j03R1 THR 36 HB 0.00 -0.18 0.15 -0.04 4.32 4.25 2j03R1 THR 36 HG23 0.01 0.02 -0.24 -0.04 1.22 0.96 2j03R1 THR 37 H 0.00 0.08 0.11 -0.55 8.28 7.92 2j03R1 THR 37 HA 0.00 0.24 0.65 -0.75 4.39 4.53 2j03R1 THR 37 HB -0.00 0.13 0.08 -0.04 4.32 4.49 2j03R1 THR 37 HG23 -0.00 0.02 0.01 -0.04 1.22 1.21 2j03R1 VAL 38 H -0.00 0.47 0.08 -0.55 8.24 8.24 2j03R1 VAL 38 HA -0.00 0.05 0.18 -0.75 4.13 3.60 2j03R1 VAL 38 HB -0.00 0.02 0.15 -0.04 2.12 2.25 2j03R1 VAL 38 HG13 -0.00 -0.00 -0.10 -0.04 0.97 0.83 2j03R1 VAL 38 HG23 -0.00 0.06 -0.09 -0.04 0.95 0.88 2j03R1 PRO 39 HA -0.01 0.07 0.24 -0.51 4.44 4.23 2j03R1 PRO 39 HB2 0.00 -0.06 0.02 -0.04 2.28 2.20 2j03R1 PRO 39 HB3 0.00 0.06 -0.01 -0.04 2.02 2.03 2j03R1 PRO 39 HG2 0.00 0.08 0.03 -0.04 2.03 2.10 2j03R1 PRO 39 HG3 0.00 0.07 0.06 -0.04 2.03 2.12 2j03R1 PRO 39 HD2 -0.00 0.05 -0.11 -0.04 3.68 3.58 2j03R1 PRO 39 HD3 -0.00 0.13 0.14 -0.04 3.65 3.89 2j03R1 LYS 40 H -0.00 0.06 -0.27 -0.55 8.42 7.66 2j03R1 LYS 40 HA 0.02 0.02 0.25 -0.75 4.32 3.84 2j03R1 LYS 40 HB2 0.00 -0.11 0.07 -0.04 1.87 1.79 2j03R1 LYS 40 HB3 0.00 0.05 -0.07 -0.04 1.79 1.74 2j03R1 LYS 40 HG2 0.03 0.04 0.02 -0.04 1.46 1.50 2j03R1 LYS 40 HG3 0.01 -0.03 0.01 -0.04 1.46 1.41 2j03R1 LYS 40 HD2 -0.00 0.02 0.00 -0.04 1.69 1.66 2j03R1 LYS 40 HD3 -0.02 0.03 -0.01 -0.04 1.68 1.64 2j03R1 LYS 40 HE2 -0.00 -0.09 0.03 -0.04 2.99 2.89 2j03R1 LYS 40 HE3 -0.01 0.04 0.01 -0.04 2.99 2.99 2j03R1 ALA 41 H -0.01 0.68 -0.48 -0.55 8.40 8.04 2j03R1 ALA 41 HA -0.02 -0.01 0.51 -0.75 4.34 4.07 2j03R1 ALA 41 HB3 -0.01 0.00 -0.07 -0.04 1.41 1.29 2j03R1 LYS 42 H -0.02 0.60 0.03 -0.55 8.42 8.48 2j03R1 LYS 42 HA -0.02 0.01 0.28 -0.75 4.32 3.83 2j03R1 LYS 42 HB2 -0.01 0.01 -0.06 -0.04 1.87 1.77 2j03R1 LYS 42 HB3 -0.02 -0.02 0.09 -0.04 1.79 1.81 2j03R1 LYS 42 HG2 -0.01 0.02 0.01 -0.04 1.46 1.44 2j03R1 LYS 42 HG3 -0.01 -0.02 -0.08 -0.04 1.46 1.31 2j03R1 LYS 42 HD2 -0.01 -0.06 -0.10 -0.04 1.69 1.48 2j03R1 LYS 42 HD3 -0.01 0.01 -0.02 -0.04 1.68 1.63 2j03R1 LYS 42 HE2 -0.00 0.03 -0.01 -0.04 2.99 2.96 2j03R1 LYS 42 HE3 -0.00 -0.03 -0.04 -0.04 2.99 2.87 2j03R1 GLU 43 H -0.07 0.05 -1.54 -0.55 8.60 6.50 2j03R1 GLU 43 HA -0.11 0.12 0.83 -0.75 4.29 4.38 2j03R1 GLU 43 HB2 -0.08 0.05 -0.20 -0.04 2.09 1.82 2j03R1 GLU 43 HB3 -0.25 0.09 -0.05 -0.04 1.99 1.74 2j03R1 GLU 43 HG2 -0.10 -0.03 -0.10 -0.04 2.34 2.06 2j03R1 GLU 43 HG3 -0.40 -0.06 -0.07 -0.04 2.34 1.77 2j03R1 LEU 44 H -0.12 0.37 0.22 -0.55 8.37 8.29 2j03R1 LEU 44 HA -0.17 -0.03 0.37 -0.75 4.35 3.76 2j03R1 LEU 44 HB2 -0.06 0.12 0.20 -0.04 1.64 1.85 2j03R1 LEU 44 HB3 -0.03 0.06 0.09 -0.04 1.64 1.72 2j03R1 LEU 44 HG 0.01 -0.02 -0.07 -0.04 1.64 1.51 2j03R1 LEU 44 HD13 0.03 0.00 -0.16 -0.04 0.93 0.76 2j03R1 LEU 44 HD23 0.02 -0.03 0.01 -0.04 0.89 0.86 2j03R1 ARG 45 H -0.05 0.33 -0.52 -0.55 8.46 7.67 2j03R1 ARG 45 HA -0.00 0.07 0.18 -0.75 4.34 3.84 2j03R1 ARG 45 HB2 -0.01 -0.00 -0.02 -0.04 1.90 1.82 2j03R1 ARG 45 HB3 -0.01 0.06 -0.07 -0.04 1.80 1.73 2j03R1 ARG 45 HG2 -0.04 0.02 -0.67 -0.04 1.67 0.94 2j03R1 ARG 45 HG3 -0.03 -0.38 -0.04 -0.04 1.67 1.17 2j03R1 ARG 45 HD2 -0.02 0.27 0.07 -0.04 3.22 3.50 2j03R1 ARG 45 HD3 -0.01 -0.08 0.02 -0.04 3.22 3.11 2j03R1 GLY 46 H -0.02 0.16 -0.06 -0.55 8.43 7.96 2j03R1 GLY 46 HA2 -0.01 -0.05 0.31 -0.51 4.01 3.75 2j03R1 GLY 46 HA3 -0.01 0.07 0.28 -0.51 4.01 3.84 2j03R1 PHE 47 H 0.05 0.32 -0.44 -0.55 8.34 7.71 2j03R1 PHE 47 HA -0.05 -0.03 0.28 -0.75 4.62 4.06 2j03R1 PHE 47 HB2 -0.23 -0.00 0.03 -0.04 3.15 2.90 2j03R1 PHE 47 HB3 -0.14 0.09 0.10 -0.04 3.06 3.07 2j03R1 PHE 47 HD2 -0.00 0.01 -0.11 -0.04 7.28 7.13 2j03R1 PHE 47 HE2 0.04 0.01 -0.11 -0.04 7.38 7.28 2j03R1 PHE 47 HZ 0.05 0.03 -0.05 -0.04 7.32 7.31 2j03R1 VAL 48 H 0.09 0.74 0.09 -0.55 8.24 8.61 2j03R1 VAL 48 HA -0.07 -0.03 0.34 -0.75 4.13 3.62 2j03R1 VAL 48 HB 0.01 0.19 0.14 -0.04 2.12 2.42 2j03R1 VAL 48 HG13 -0.05 -0.01 -0.28 -0.04 0.97 0.58 2j03R1 VAL 48 HG23 0.07 -0.01 -0.02 -0.04 0.95 0.95 2j03R1 ASP 49 H -0.05 0.45 -0.22 -0.55 8.40 8.04 2j03R1 ASP 49 HA -0.20 -0.02 0.32 -0.75 4.63 3.97 2j03R1 ASP 49 HB2 -0.03 0.26 0.14 -0.04 2.71 3.04 2j03R1 ASP 49 HB3 -0.03 -0.08 -0.01 -0.04 2.70 2.54 2j03R1 HIS 50 H -0.05 0.49 -0.03 -0.55 8.41 8.28 2j03R1 HIS 50 HA -0.17 -0.07 0.25 -0.75 4.63 3.89 2j03R1 HIS 50 HB2 -0.17 -0.01 0.10 -0.04 3.26 3.15 2j03R1 HIS 50 HB3 -0.30 0.17 0.02 -0.04 3.20 3.04 2j03R1 HIS 50 HD2 -0.17 0.05 -0.13 -0.04 6.97 6.67 2j03R1 HIS 50 HE1 -0.07 -0.03 -0.01 -0.04 7.75 7.60 2j03R1 LEU 51 H -0.22 0.47 -0.71 -0.55 8.37 7.36 2j03R1 LEU 51 HA -0.21 0.03 0.60 -0.75 4.35 4.01 2j03R1 LEU 51 HB2 -0.20 0.30 0.24 -0.04 1.64 1.94 2j03R1 LEU 51 HB3 -0.17 -0.10 0.02 -0.04 1.64 1.35 2j03R1 LEU 51 HG -0.34 -0.03 -0.04 -0.04 1.64 1.18 2j03R1 LEU 51 HD13 -0.48 0.05 -0.08 -0.04 0.93 0.37 2j03R1 LEU 51 HD23 -0.10 -0.03 0.01 -0.04 0.89 0.73 2j03R1 ILE 52 H -0.27 0.56 0.26 -0.55 8.25 8.25 2j03R1 ILE 52 HA -0.28 0.02 0.41 -0.75 4.18 3.57 2j03R1 ILE 52 HB -0.62 -0.07 0.21 -0.04 1.89 1.37 2j03R1 ILE 52 HG12 -0.20 0.10 -0.08 -0.04 1.49 1.28 2j03R1 ILE 52 HG13 -0.22 0.03 -0.07 -0.04 1.21 0.91 2j03R1 ILE 52 HG23 -0.56 -0.00 -0.12 -0.04 0.93 0.20 2j03R1 ILE 52 HD13 -0.10 0.00 -0.05 -0.04 0.88 0.69 2j03R1 HIS 53 H -0.49 0.49 -0.05 -0.55 8.41 7.83 2j03R1 HIS 53 HA -0.40 0.02 0.30 -0.75 4.63 3.81 2j03R1 HIS 53 HB2 -0.52 -0.09 -0.01 -0.04 3.26 2.60 2j03R1 HIS 53 HB3 -0.34 0.05 -0.13 -0.04 3.20 2.74 2j03R1 HIS 53 HD2 0.16 -0.08 0.02 -0.04 6.97 7.03 2j03R1 HIS 53 HE1 -0.04 -0.02 0.03 -0.04 7.75 7.67 2j03R1 LEU 54 H -0.29 0.25 -1.09 -0.55 8.37 6.69 2j03R1 LEU 54 HA -0.15 -0.03 0.68 -0.75 4.35 4.10 2j03R1 LEU 54 HB2 -0.33 0.47 0.28 -0.04 1.64 2.02 2j03R1 LEU 54 HB3 -0.22 0.05 0.15 -0.04 1.64 1.59 2j03R1 LEU 54 HG -0.09 -0.10 0.02 -0.04 1.64 1.43 2j03R1 LEU 54 HD13 -0.23 -0.03 0.02 -0.04 0.93 0.64 2j03R1 LEU 54 HD23 -0.06 0.00 -0.11 -0.04 0.89 0.68 2j03R1 ALA 55 H -0.36 0.79 0.18 -0.55 8.40 8.46 2j03R1 ALA 55 HA -1.19 -0.03 0.33 -0.75 4.34 2.69 2j03R1 ALA 55 HB3 -0.72 -0.03 0.09 -0.04 1.41 0.72 2j03R1 LYS 56 H -0.27 0.05 -0.94 -0.55 8.42 6.72 2j03R1 LYS 56 HA -0.10 -0.05 0.32 -0.75 4.32 3.73 2j03R1 LYS 56 HB2 -0.34 -0.08 0.07 -0.04 1.87 1.47 2j03R1 LYS 56 HB3 -0.35 0.07 0.12 -0.04 1.79 1.60 2j03R1 LYS 56 HG2 -0.32 -0.02 0.05 -0.04 1.46 1.13 2j03R1 LYS 56 HG3 -0.13 -0.04 -0.10 -0.04 1.46 1.15 2j03R1 LYS 56 HD2 0.01 -0.07 0.15 -0.04 1.69 1.73 2j03R1 LYS 56 HD3 -0.02 0.09 0.02 -0.04 1.68 1.72 2j03R1 LYS 56 HE2 0.27 -0.29 0.07 -0.04 2.99 3.01 2j03R1 LYS 56 HE3 -0.13 0.04 -0.07 -0.04 2.99 2.79 2j03R1 ARG 57 H -0.11 0.19 -0.01 -0.55 8.46 7.97 2j03R1 ARG 57 HA 0.00 -0.07 0.40 -0.75 4.34 3.92 2j03R1 ARG 57 HB2 0.03 0.07 0.05 -0.04 1.90 2.01 2j03R1 ARG 57 HB3 0.03 -0.17 0.13 -0.04 1.80 1.74 2j03R1 ARG 57 HG2 -0.03 -0.03 0.11 -0.04 1.67 1.68 2j03R1 ARG 57 HG3 -0.06 0.21 0.21 -0.04 1.67 1.99 2j03R1 ARG 57 HD2 0.03 -0.07 0.06 -0.04 3.22 3.20 2j03R1 ARG 57 HD3 0.03 0.02 0.07 -0.04 3.22 3.30 2j03R1 GLY 58 H 0.05 -0.02 0.18 -0.55 8.43 8.10 2j03R1 GLY 58 HA2 0.32 0.39 0.74 -0.51 4.01 4.95 2j03R1 GLY 58 HA3 0.08 -0.02 0.31 -0.51 4.01 3.87 2j03R1 ASP 59 H 0.05 0.03 -0.07 -0.55 8.40 7.86 2j03R1 ASP 59 HA -0.00 0.04 0.36 -0.75 4.63 4.27 2j03R1 ASP 59 HB2 0.06 -0.10 0.06 -0.04 2.71 2.69 2j03R1 ASP 59 HB3 0.04 0.08 0.13 -0.04 2.70 2.91 2j03R1 LEU 60 H -0.03 0.15 0.19 -0.55 8.37 8.14 2j03R1 LEU 60 HA -0.15 0.14 0.41 -0.75 4.35 4.00 2j03R1 LEU 60 HB2 -0.06 0.08 0.16 -0.04 1.64 1.78 2j03R1 LEU 60 HB3 -0.01 -0.06 0.16 -0.04 1.64 1.69 2j03R1 LEU 60 HG -0.04 -0.00 0.01 -0.04 1.64 1.56 2j03R1 LEU 60 HD13 -0.03 0.01 0.01 -0.04 0.93 0.89 2j03R1 LEU 60 HD23 0.02 0.01 -0.41 -0.04 0.89 0.48 2j03R1 HIS 61 H 0.11 0.05 -0.26 -0.55 8.41 7.76 2j03R1 HIS 61 HA -0.00 0.05 0.32 -0.75 4.63 4.24 2j03R1 HIS 61 HB2 0.00 0.00 0.07 -0.04 3.26 3.30 2j03R1 HIS 61 HB3 0.01 -0.10 0.05 -0.04 3.20 3.12 2j03R1 HIS 61 HD2 0.02 -0.02 -0.03 -0.04 6.97 6.89 2j03R1 HIS 61 HE1 0.02 0.02 -0.04 -0.04 7.75 7.71 2j03R1 ALA 62 H 0.05 0.02 -0.23 -0.55 8.40 7.70 2j03R1 ALA 62 HA -0.14 -0.03 0.23 -0.75 4.34 3.64 2j03R1 ALA 62 HB3 0.08 0.06 -0.09 -0.04 1.41 1.42 2j03R1 ARG 63 H -0.04 0.42 -0.46 -0.55 8.46 7.83 2j03R1 ARG 63 HA 0.11 0.03 0.31 -0.75 4.34 4.03 2j03R1 ARG 63 HB2 -0.47 0.04 0.06 -0.04 1.90 1.49 2j03R1 ARG 63 HB3 -0.16 -0.01 0.26 -0.04 1.80 1.85 2j03R1 ARG 63 HG2 -0.18 -0.07 -0.08 -0.04 1.67 1.31 2j03R1 ARG 63 HG3 -0.98 0.03 0.01 -0.04 1.67 0.70 2j03R1 ARG 63 HD2 -0.40 0.04 0.02 -0.04 3.22 2.84 2j03R1 ARG 63 HD3 -0.19 -0.06 0.03 -0.04 3.22 2.96 2j03R1 ARG 64 H -0.00 0.70 0.14 -0.55 8.46 8.74 2j03R1 ARG 64 HA 0.03 -0.07 0.38 -0.75 4.34 3.93 2j03R1 ARG 64 HB2 0.07 0.11 0.14 -0.04 1.90 2.18 2j03R1 ARG 64 HB3 0.05 -0.06 0.01 -0.04 1.80 1.76 2j03R1 ARG 64 HG2 0.01 -0.05 0.05 -0.04 1.67 1.64 2j03R1 ARG 64 HG3 0.01 0.10 0.03 -0.04 1.67 1.77 2j03R1 ARG 64 HD2 0.04 -0.03 -0.04 -0.04 3.22 3.16 2j03R1 ARG 64 HD3 0.03 -0.00 -0.01 -0.04 3.22 3.20 2j03R1 LEU 65 H -0.01 0.85 -0.24 -0.55 8.37 8.42 2j03R1 LEU 65 HA -0.00 -0.06 0.33 -0.75 4.35 3.87 2j03R1 LEU 65 HB2 -0.26 0.03 -0.14 -0.04 1.64 1.23 2j03R1 LEU 65 HB3 -0.09 0.15 -0.01 -0.04 1.64 1.65 2j03R1 LEU 65 HG -0.04 -0.00 0.07 -0.04 1.64 1.62 2j03R1 LEU 65 HD13 -0.03 -0.02 -0.02 -0.04 0.93 0.82 2j03R1 LEU 65 HD23 -0.34 -0.02 -0.06 -0.04 0.89 0.43 2j03R1 VAL 66 H 0.08 0.63 -0.58 -0.55 8.24 7.82 2j03R1 VAL 66 HA 0.01 0.11 0.92 -0.75 4.13 4.42 2j03R1 VAL 66 HB 0.16 0.05 0.11 -0.04 2.12 2.39 2j03R1 VAL 66 HG13 -0.04 -0.05 -0.04 -0.04 0.97 0.80 2j03R1 VAL 66 HG23 0.02 0.16 -0.01 -0.04 0.95 1.08 2j03R1 LEU 67 H 0.07 0.31 0.07 -0.55 8.37 8.27 2j03R1 LEU 67 HA 0.05 -0.10 0.03 -0.75 4.35 3.59 2j03R1 LEU 67 HB2 0.04 0.13 0.08 -0.04 1.64 1.85 2j03R1 LEU 67 HB3 0.04 -0.00 -0.06 -0.04 1.64 1.57 2j03R1 LEU 67 HG 0.03 -0.06 -0.04 -0.04 1.64 1.53 2j03R1 LEU 67 HD13 0.05 -0.01 -0.22 -0.04 0.93 0.71 2j03R1 LEU 67 HD23 0.06 -0.03 -0.07 -0.04 0.89 0.81 2j03R1 ARG 68 H 0.04 0.16 -0.73 -0.55 8.46 7.38 2j03R1 ARG 68 HA 0.04 -0.03 0.32 -0.75 4.34 3.92 2j03R1 ARG 68 HB2 0.05 0.07 -0.01 -0.04 1.90 1.96 2j03R1 ARG 68 HB3 0.05 -0.07 -0.03 -0.04 1.80 1.71 2j03R1 ARG 68 HG2 0.04 -0.05 -0.04 -0.04 1.67 1.58 2j03R1 ARG 68 HG3 0.04 0.16 -0.04 -0.04 1.67 1.79 2j03R1 ARG 68 HD2 0.04 0.04 -0.01 -0.04 3.22 3.24 2j03R1 ARG 68 HD3 0.04 -0.04 -0.03 -0.04 3.22 3.15 2j03R1 ASP 69 H 0.06 0.17 -0.09 -0.55 8.40 8.00 2j03R1 ASP 69 HA 0.14 0.01 0.61 -0.75 4.63 4.64 2j03R1 ASP 69 HB2 0.06 0.05 0.17 -0.04 2.71 2.94 2j03R1 ASP 69 HB3 0.32 -0.07 -0.02 -0.04 2.70 2.89 2j03R1 LEU 70 H 0.06 0.25 -0.02 -0.55 8.37 8.12 2j03R1 LEU 70 HA 0.08 0.03 0.42 -0.75 4.35 4.13 2j03R1 LEU 70 HB2 0.04 0.03 -0.15 -0.04 1.64 1.52 2j03R1 LEU 70 HB3 0.04 -0.19 0.08 -0.04 1.64 1.53 2j03R1 LEU 70 HG 0.02 0.04 -0.02 -0.04 1.64 1.63 2j03R1 LEU 70 HD13 -0.01 -0.00 -0.11 -0.04 0.93 0.77 2j03R1 LEU 70 HD23 0.07 0.00 -0.16 -0.04 0.89 0.76 2j03R1 GLN 71 H 0.04 -0.17 0.09 -0.55 8.47 7.89 2j03R1 GLN 71 HA 0.04 0.35 0.47 -0.75 4.36 4.46 2j03R1 GLN 71 HB2 0.04 0.24 -0.48 -0.04 2.15 1.90 2j03R1 GLN 71 HB3 0.03 -0.14 -0.09 -0.04 2.02 1.78 2j03R1 GLN 71 HG2 0.02 -0.08 -0.02 -0.04 2.40 2.28 2j03R1 GLN 71 HG3 0.02 -0.14 0.05 -0.04 2.39 2.29 2j03R1 GLN 71 HE21 0.03 0.01 0.03 -0.04 6.97 6.99 2j03R1 GLN 71 HE22 0.02 -0.14 0.03 -0.04 7.69 7.56 2j03R1 ASP 72 H 0.03 0.02 0.14 -0.55 8.40 8.03 2j03R1 ASP 72 HA 0.02 0.20 0.77 -0.75 4.63 4.87 2j03R1 ASP 72 HB2 0.01 0.13 0.12 -0.04 2.71 2.94 2j03R1 ASP 72 HB3 0.01 -0.05 0.20 -0.04 2.70 2.83 2j03R1 VAL 73 H 0.02 0.26 0.21 -0.55 8.24 8.18 2j03R1 VAL 73 HA 0.03 0.12 0.31 -0.75 4.13 3.83 2j03R1 VAL 73 HB 0.01 -0.06 0.10 -0.04 2.12 2.14 2j03R1 VAL 73 HG13 0.01 0.01 -0.04 -0.04 0.97 0.92 2j03R1 VAL 73 HG23 0.01 0.03 0.11 -0.04 0.95 1.06 2j03R1 LYS 74 H 0.02 0.05 -0.24 -0.55 8.42 7.69 2j03R1 LYS 74 HA 0.02 0.10 0.43 -0.75 4.32 4.12 2j03R1 LYS 74 HB2 0.01 -0.01 0.11 -0.04 1.87 1.95 2j03R1 LYS 74 HB3 0.01 -0.03 0.10 -0.04 1.79 1.83 2j03R1 LYS 74 HG2 0.01 0.04 0.01 -0.04 1.46 1.47 2j03R1 LYS 74 HG3 0.01 0.03 -0.06 -0.04 1.46 1.40 2j03R1 LYS 74 HD2 0.01 -0.02 0.04 -0.04 1.69 1.68 2j03R1 LYS 74 HD3 0.01 -0.00 0.02 -0.04 1.68 1.66 2j03R1 LYS 74 HE2 0.01 0.01 0.00 -0.04 2.99 2.98 2j03R1 LYS 74 HE3 0.01 0.01 0.00 -0.04 2.99 2.98 2j03R1 LEU 75 H 0.02 0.01 -0.06 -0.55 8.37 7.79 2j03R1 LEU 75 HA 0.01 0.07 0.27 -0.75 4.35 3.94 2j03R1 LEU 75 HB2 -0.00 -0.02 0.14 -0.04 1.64 1.72 2j03R1 LEU 75 HB3 0.02 -0.06 0.12 -0.04 1.64 1.68 2j03R1 LEU 75 HG -0.01 0.03 0.05 -0.04 1.64 1.67 2j03R1 LEU 75 HD13 0.01 -0.02 -0.29 -0.04 0.93 0.59 2j03R1 LEU 75 HD23 -0.02 0.00 -0.02 -0.04 0.89 0.82 2j03R1 VAL 76 H 0.05 0.44 -0.71 -0.55 8.24 7.46 2j03R1 VAL 76 HA 0.06 0.05 0.40 -0.75 4.13 3.89 2j03R1 VAL 76 HB 0.08 0.03 -0.06 -0.04 2.12 2.13 2j03R1 VAL 76 HG13 0.11 0.13 -0.07 -0.04 0.97 1.10 2j03R1 VAL 76 HG23 0.24 -0.02 -0.03 -0.04 0.95 1.10 2j03R1 ARG 77 H 0.06 0.49 0.05 -0.55 8.46 8.51 2j03R1 ARG 77 HA 0.11 -0.05 0.40 -0.75 4.34 4.05 2j03R1 ARG 77 HB2 0.04 -0.02 0.22 -0.04 1.90 2.09 2j03R1 ARG 77 HB3 0.04 -0.01 0.03 -0.04 1.80 1.82 2j03R1 ARG 77 HG2 0.03 -0.04 0.11 -0.04 1.67 1.73 2j03R1 ARG 77 HG3 0.03 0.07 0.19 -0.04 1.67 1.92 2j03R1 ARG 77 HD2 0.02 0.01 0.03 -0.04 3.22 3.24 2j03R1 ARG 77 HD3 0.01 -0.01 0.03 -0.04 3.22 3.20 2j03R1 LYS 78 H 0.04 0.25 -0.10 -0.55 8.42 8.05 2j03R1 LYS 78 HA 0.03 0.01 0.15 -0.75 4.32 3.76 2j03R1 LYS 78 HB2 0.01 -0.08 0.02 -0.04 1.87 1.79 2j03R1 LYS 78 HB3 0.01 0.11 -0.02 -0.04 1.79 1.85 2j03R1 LYS 78 HG2 0.01 0.04 -0.24 -0.04 1.46 1.24 2j03R1 LYS 78 HG3 0.01 -0.04 -0.01 -0.04 1.46 1.38 2j03R1 LYS 78 HD2 0.00 -0.09 -0.01 -0.04 1.69 1.56 2j03R1 LYS 78 HD3 -0.00 -0.00 -0.04 -0.04 1.68 1.60 2j03R1 LYS 78 HE2 0.01 0.10 -0.02 -0.04 2.99 3.04 2j03R1 LYS 78 HE3 0.01 -0.08 -0.02 -0.04 2.99 2.87 2j03R1 LEU 79 H 0.03 0.24 -0.86 -0.55 8.37 7.24 2j03R1 LEU 79 HA -0.02 -0.00 0.61 -0.75 4.35 4.18 2j03R1 LEU 79 HB2 -0.03 0.06 0.13 -0.04 1.64 1.76 2j03R1 LEU 79 HB3 -0.08 0.05 0.27 -0.04 1.64 1.84 2j03R1 LEU 79 HG -0.09 -0.02 -0.01 -0.04 1.64 1.48 2j03R1 LEU 79 HD13 -0.25 -0.01 -0.06 -0.04 0.93 0.56 2j03R1 LEU 79 HD23 -0.19 -0.02 -0.09 -0.04 0.89 0.56 2j03R1 PHE 80 H 0.11 0.82 0.31 -0.55 8.34 9.03 2j03R1 PHE 80 HA -0.02 0.07 0.46 -0.75 4.62 4.38 2j03R1 PHE 80 HB2 -0.01 0.06 0.21 -0.04 3.15 3.37 2j03R1 PHE 80 HB3 -0.01 -0.07 0.12 -0.04 3.06 3.05 2j03R1 PHE 80 HD2 -0.02 0.00 0.04 -0.04 7.28 7.26 2j03R1 PHE 80 HE2 -0.04 0.18 0.05 -0.04 7.38 7.53 2j03R1 PHE 80 HZ -0.05 -0.04 -0.59 -0.04 7.32 6.61 2j03R1 ASP 81 H 0.17 0.15 0.05 -0.55 8.40 8.23 2j03R1 ASP 81 HA 0.08 0.20 0.82 -0.75 4.63 4.98 2j03R1 ASP 81 HB2 0.04 -0.02 0.18 -0.04 2.71 2.87 2j03R1 ASP 81 HB3 0.07 -0.02 0.07 -0.04 2.70 2.78 2j03R1 GLU 82 H 0.03 0.34 -0.50 -0.55 8.60 7.93 2j03R1 GLU 82 HA 0.01 -0.04 0.38 -0.75 4.29 3.88 2j03R1 GLU 82 HB2 0.02 0.04 -0.19 -0.04 2.09 1.92 2j03R1 GLU 82 HB3 0.02 0.35 0.07 -0.04 1.99 2.39 2j03R1 GLU 82 HG2 0.00 0.04 -0.10 -0.04 2.34 2.24 2j03R1 GLU 82 HG3 0.00 -0.06 0.11 -0.04 2.34 2.35 2j03R1 ILE 83 H 0.01 0.50 0.34 -0.55 8.25 8.55 2j03R1 ILE 83 HA 0.02 0.10 0.89 -0.75 4.18 4.43 2j03R1 ILE 83 HB 0.01 -0.03 0.34 -0.04 1.89 2.16 2j03R1 ILE 83 HG12 0.02 0.44 -0.05 -0.04 1.49 1.86 2j03R1 ILE 83 HG13 0.01 -0.09 -0.09 -0.04 1.21 0.99 2j03R1 ILE 83 HG23 0.15 -0.03 -0.09 -0.04 0.93 0.92 2j03R1 ILE 83 HD13 0.03 -0.01 -0.00 -0.04 0.88 0.86 2j03R1 ALA 84 H -0.01 0.69 0.28 -0.55 8.40 8.82 2j03R1 ALA 84 HA 0.21 -0.05 0.38 -0.75 4.34 4.13 2j03R1 ALA 84 HB3 -0.08 0.04 -0.01 -0.04 1.41 1.32 2j03R1 PRO 85 HA 0.01 0.02 0.27 -0.51 4.44 4.23 2j03R1 PRO 85 HB2 -0.03 0.06 -0.10 -0.04 2.28 2.16 2j03R1 PRO 85 HB3 -0.01 -0.02 -0.04 -0.04 2.02 1.91 2j03R1 PRO 85 HG2 0.01 -0.01 -0.17 -0.04 2.03 1.82 2j03R1 PRO 85 HG3 0.02 0.05 0.05 -0.04 2.03 2.12 2j03R1 PRO 85 HD2 0.00 -0.01 -0.65 -0.04 3.68 2.98 2j03R1 PRO 85 HD3 0.02 0.49 0.24 -0.04 3.65 4.36 2j03R1 ARG 86 H -0.13 0.27 -0.44 -0.55 8.46 7.60 2j03R1 ARG 86 HA -0.21 -0.07 0.28 -0.75 4.34 3.59 2j03R1 ARG 86 HB2 -0.77 0.26 0.05 -0.04 1.90 1.39 2j03R1 ARG 86 HB3 -0.54 -0.10 0.12 -0.04 1.80 1.24 2j03R1 ARG 86 HG2 -0.15 -0.12 0.09 -0.04 1.67 1.44 2j03R1 ARG 86 HG3 -0.13 0.10 0.10 -0.04 1.67 1.70 2j03R1 ARG 86 HD2 -0.06 -0.05 0.10 -0.04 3.22 3.17 2j03R1 ARG 86 HD3 -0.08 0.09 0.20 -0.04 3.22 3.38 2j03R1 TYR 87 H -0.06 0.55 -0.99 -0.55 8.29 7.24 2j03R1 TYR 87 HA 0.02 0.09 0.85 -0.75 4.56 4.77 2j03R1 TYR 87 HB2 0.14 -0.03 0.20 -0.04 3.06 3.33 2j03R1 TYR 87 HB3 0.14 -0.12 0.04 -0.04 2.98 3.00 2j03R1 TYR 87 HD2 0.03 0.01 -0.02 -0.04 7.15 7.13 2j03R1 TYR 87 HE2 0.03 0.00 -0.13 -0.04 6.85 6.71 2j03R1 ARG 88 H 0.27 0.17 0.09 -0.55 8.46 8.43 2j03R1 ARG 88 HA 0.05 0.01 0.41 -0.75 4.34 4.06 2j03R1 ARG 88 HB2 0.04 0.03 -0.12 -0.04 1.90 1.81 2j03R1 ARG 88 HB3 0.03 0.26 0.21 -0.04 1.80 2.25 2j03R1 ARG 88 HG2 0.01 -0.06 -0.04 -0.04 1.67 1.55 2j03R1 ARG 88 HG3 0.01 -0.01 -0.01 -0.04 1.67 1.62 2j03R1 ARG 88 HD2 0.01 0.01 -0.11 -0.04 3.22 3.09 2j03R1 ARG 88 HD3 0.01 -0.08 -0.05 -0.04 3.22 3.05 2j03R1 ASP 89 H 0.05 1.11 0.06 -0.55 8.40 9.07 2j03R1 ASP 89 HA 0.02 0.07 0.54 -0.75 4.63 4.50 2j03R1 ASP 89 HB2 0.01 0.07 0.06 -0.04 2.71 2.82 2j03R1 ASP 89 HB3 0.01 -0.08 0.16 -0.04 2.70 2.75 2j03R1 ARG 90 H 0.08 0.02 -0.92 -0.55 8.46 7.08 2j03R1 ARG 90 HA -0.03 0.19 0.85 -0.75 4.34 4.59 2j03R1 ARG 90 HB2 0.06 0.02 -0.14 -0.04 1.90 1.80 2j03R1 ARG 90 HB3 -0.14 -0.05 -0.13 -0.04 1.80 1.44 2j03R1 ARG 90 HG2 -0.34 0.04 -0.19 -0.04 1.67 1.15 2j03R1 ARG 90 HG3 -0.10 -0.03 -0.03 -0.04 1.67 1.47 2j03R1 ARG 90 HD2 -0.36 -0.04 -0.17 -0.04 3.22 2.60 2j03R1 ARG 90 HD3 -0.21 0.12 -0.13 -0.04 3.22 2.96 2j03R1 GLN 91 H -0.10 0.20 -0.02 -0.55 8.47 8.00 2j03R1 GLN 91 HA 0.08 0.16 0.88 -0.75 4.36 4.73 2j03R1 GLN 91 HB2 0.02 0.06 -0.10 -0.04 2.15 2.09 2j03R1 GLN 91 HB3 -0.02 -0.01 0.13 -0.04 2.02 2.08 2j03R1 GLN 91 HG2 0.01 -0.03 -0.10 -0.04 2.40 2.24 2j03R1 GLN 91 HG3 0.06 0.01 -0.03 -0.04 2.39 2.38 2j03R1 GLN 91 HE21 0.01 -0.01 -0.01 -0.04 6.97 6.91 2j03R1 GLN 91 HE22 0.01 -0.02 -0.03 -0.04 7.69 7.62 2j03R1 GLY 92 H 0.02 0.16 -0.07 -0.55 8.43 7.98 2j03R1 GLY 92 HA2 0.29 -0.02 0.27 -0.51 4.01 4.04 2j03R1 GLY 92 HA3 -0.01 0.14 0.60 -0.51 4.01 4.24 2j03R1 GLY 93 H -0.01 0.10 0.12 -0.55 8.43 8.09 2j03R1 GLY 93 HA2 -0.03 0.03 0.36 -0.51 4.01 3.86 2j03R1 GLY 93 HA3 -0.10 0.08 0.31 -0.51 4.01 3.79 2j03R1 TYR 94 H 0.21 -0.02 -0.25 -0.55 8.29 7.68 2j03R1 TYR 94 HA -0.25 0.20 0.50 -0.75 4.56 4.24 2j03R1 TYR 94 HB2 -0.26 -0.07 -0.05 -0.04 3.06 2.64 2j03R1 TYR 94 HB3 -0.74 0.07 0.06 -0.04 2.98 2.34 2j03R1 TYR 94 HD2 -0.55 -0.01 -0.14 -0.04 7.15 6.41 2j03R1 TYR 94 HE2 -0.03 -0.04 -0.05 -0.04 6.85 6.69 2j03R1 THR 95 H -0.00 -0.03 -0.54 -0.55 8.28 7.16 2j03R1 THR 95 HA 0.02 0.99 0.79 -0.75 4.39 5.45 2j03R1 THR 95 HB 0.01 0.05 -0.29 -0.04 4.32 4.04 2j03R1 THR 95 HG23 0.01 -0.08 -0.17 -0.04 1.22 0.95 2j03R1 ARG 96 H 0.02 0.75 0.34 -0.55 8.46 9.02 2j03R1 ARG 96 HA 0.00 0.16 1.05 -0.75 4.34 4.79 2j03R1 ARG 96 HB2 0.01 -0.07 -0.03 -0.04 1.90 1.77 2j03R1 ARG 96 HB3 0.01 -0.06 0.04 -0.04 1.80 1.74 2j03R1 ARG 96 HG2 0.00 0.01 -0.12 -0.04 1.67 1.52 2j03R1 ARG 96 HG3 0.02 0.13 -0.14 -0.04 1.67 1.64 2j03R1 ARG 96 HD2 0.01 -0.05 -0.09 -0.04 3.22 3.06 2j03R1 ARG 96 HD3 0.01 -0.02 -0.05 -0.04 3.22 3.11 2j03R1 VAL 97 H 0.00 0.22 0.17 -0.55 8.24 8.09 2j03R1 VAL 97 HA 0.00 0.53 1.07 -0.75 4.13 4.98 2j03R1 VAL 97 HB -0.00 -0.04 0.04 -0.04 2.12 2.07 2j03R1 VAL 97 HG13 -0.00 -0.04 -0.27 -0.04 0.97 0.62 2j03R1 VAL 97 HG23 -0.00 0.02 -0.29 -0.04 0.95 0.63 2j03R1 LEU 98 H 0.00 0.56 0.29 -0.55 8.37 8.68 2j03R1 LEU 98 HA 0.00 0.16 1.12 -0.75 4.35 4.87 2j03R1 LEU 98 HB2 0.00 -0.06 0.11 -0.04 1.64 1.66 2j03R1 LEU 98 HB3 0.00 0.09 0.03 -0.04 1.64 1.73 2j03R1 LEU 98 HG 0.01 -0.07 -0.31 -0.04 1.64 1.22 2j03R1 LEU 98 HD13 0.01 0.01 -0.07 -0.04 0.93 0.83 2j03R1 LEU 98 HD23 0.00 0.07 -0.09 -0.04 0.89 0.83 2j03R1 LYS 99 H 0.00 0.13 0.17 -0.55 8.42 8.17 2j03R1 LYS 99 HA -0.00 0.04 0.49 -0.75 4.32 4.09 2j03R1 LYS 99 HB2 -0.00 -0.01 0.09 -0.04 1.87 1.91 2j03R1 LYS 99 HB3 -0.00 0.06 0.07 -0.04 1.79 1.88 2j03R1 LYS 99 HG2 -0.00 -0.03 0.09 -0.04 1.46 1.48 2j03R1 LYS 99 HG3 -0.00 0.02 0.07 -0.04 1.46 1.50 2j03R1 LYS 99 HD2 -0.00 -0.02 0.02 -0.04 1.69 1.65 2j03R1 LYS 99 HD3 -0.00 -0.01 0.01 -0.04 1.68 1.64 2j03R1 LYS 99 HE2 -0.00 -0.00 0.02 -0.04 2.99 2.97 2j03R1 LYS 99 HE3 -0.00 0.06 0.03 -0.04 2.99 3.05 2j03R1 LEU 100 H 0.00 0.44 0.35 -0.55 8.37 8.61 2j03R1 LEU 100 HA 0.00 0.17 0.98 -0.75 4.35 4.75 2j03R1 LEU 100 HB2 0.00 0.13 -0.18 -0.04 1.64 1.55 2j03R1 LEU 100 HB3 0.00 0.15 -0.13 -0.04 1.64 1.62 2j03R1 LEU 100 HG 0.00 -0.02 -0.16 -0.04 1.64 1.42 2j03R1 LEU 100 HD13 0.00 0.02 0.02 -0.04 0.93 0.93 2j03R1 LEU 100 HD23 0.00 -0.01 -0.28 -0.04 0.89 0.56 2j03R1 ALA 101 H 0.00 0.15 0.15 -0.55 8.40 8.15 2j03R1 ALA 101 HA 0.00 0.06 0.73 -0.75 4.34 4.38 2j03R1 ALA 101 HB3 -0.00 0.00 0.08 -0.04 1.41 1.45 2j03R1 GLU 102 H 0.00 0.07 0.09 -0.55 8.60 8.22 2j03R1 GLU 102 HA 0.00 -0.07 0.39 -0.75 4.29 3.86 2j03R1 GLU 102 HB2 -0.00 0.29 0.37 -0.04 2.09 2.71 2j03R1 GLU 102 HB3 -0.00 0.02 0.03 -0.04 1.99 1.99 2j03R1 GLU 102 HG2 -0.00 -0.03 -0.06 -0.04 2.34 2.21 2j03R1 GLU 102 HG3 -0.00 -0.08 -0.50 -0.04 2.34 1.72 2j03R1 ARG 103 H 0.00 0.07 0.05 -0.55 8.46 8.03 2j03R1 ARG 103 HA 0.00 0.17 0.68 -0.75 4.34 4.44 2j03R1 ARG 103 HB2 0.00 0.00 -0.26 -0.04 1.90 1.60 2j03R1 ARG 103 HB3 0.00 -0.01 -0.93 -0.04 1.80 0.82 2j03R1 ARG 103 HG2 0.00 -0.02 -0.20 -0.04 1.67 1.41 2j03R1 ARG 103 HG3 0.00 -0.09 -0.06 -0.04 1.67 1.48 2j03R1 ARG 103 HD2 0.00 0.04 -0.11 -0.04 3.22 3.11 2j03R1 ARG 103 HD3 0.00 0.07 -0.16 -0.04 3.22 3.10 2j03R1 ARG 104 H 0.00 0.47 0.09 -0.55 8.46 8.47 2j03R1 ARG 104 HA 0.00 0.09 0.31 -0.75 4.34 3.99 2j03R1 ARG 104 HB2 0.00 0.15 0.12 -0.04 1.90 2.12 2j03R1 ARG 104 HB3 0.00 -0.22 -0.14 -0.04 1.80 1.40 2j03R1 ARG 104 HG2 0.00 0.04 -0.13 -0.04 1.67 1.54 2j03R1 ARG 104 HG3 0.00 0.04 -0.10 -0.04 1.67 1.58 2j03R1 ARG 104 HD2 0.00 0.03 -0.02 -0.04 3.22 3.19 2j03R1 ARG 104 HD3 0.00 0.01 -0.02 -0.04 3.22 3.18 2j03R1 ARG 105 H 0.00 0.20 0.11 -0.55 8.46 8.22 2j03R1 ARG 105 HA 0.00 0.08 0.76 -0.75 4.34 4.43 2j03R1 ARG 105 HB2 0.00 0.01 0.24 -0.04 1.90 2.11 2j03R1 ARG 105 HB3 0.00 0.01 0.09 -0.04 1.80 1.86 2j03R1 ARG 105 HG2 0.00 0.03 -0.01 -0.04 1.67 1.66 2j03R1 ARG 105 HG3 0.00 0.03 0.04 -0.04 1.67 1.71 2j03R1 ARG 105 HD2 -0.00 -0.00 0.03 -0.04 3.22 3.21 2j03R1 ARG 105 HD3 0.00 -0.01 0.02 -0.04 3.22 3.19 2j03R1 GLY 106 H 0.00 -0.04 0.12 -0.55 8.43 7.97 2j03R1 GLY 106 HA2 0.00 0.04 0.29 -0.51 4.01 3.83 2j03R1 GLY 106 HA3 0.00 0.26 0.90 -0.51 4.01 4.67 2j03R1 ASP 107 H 0.00 0.04 0.18 -0.55 8.40 8.07 2j03R1 ASP 107 HA 0.00 0.06 0.27 -0.75 4.63 4.21 2j03R1 ASP 107 HB2 0.00 -0.02 0.13 -0.04 2.71 2.78 2j03R1 ASP 107 HB3 0.00 0.31 0.57 -0.04 2.70 3.54 2j03R1 GLY 108 H 0.00 -0.12 0.05 -0.55 8.43 7.81 2j03R1 GLY 108 HA2 0.00 0.38 0.30 -0.51 4.01 4.18 2j03R1 GLY 108 HA3 0.00 0.00 0.35 -0.51 4.01 3.85 2j03R1 ALA 109 H 0.00 0.04 -0.13 -0.55 8.40 7.77 2j03R1 ALA 109 HA 0.00 0.27 0.78 -0.75 4.34 4.64 2j03R1 ALA 109 HB3 0.00 -0.00 -0.01 -0.04 1.41 1.36 2j03R1 PRO 110 HA 0.00 0.03 0.41 -0.51 4.44 4.37 2j03R1 PRO 110 HB2 0.00 0.05 0.06 -0.04 2.28 2.35 2j03R1 PRO 110 HB3 0.00 0.05 0.13 -0.04 2.02 2.17 2j03R1 PRO 110 HG2 0.00 -0.11 0.19 -0.04 2.03 2.06 2j03R1 PRO 110 HG3 0.00 0.07 0.13 -0.04 2.03 2.19 2j03R1 PRO 110 HD2 0.00 0.06 0.30 -0.04 3.68 3.99 2j03R1 PRO 110 HD3 0.00 0.25 0.27 -0.04 3.65 4.14 2j03R1 LEU 111 H 0.00 0.20 0.18 -0.55 8.37 8.21 2j03R1 LEU 111 HA 0.00 0.09 1.06 -0.75 4.35 4.75 2j03R1 LEU 111 HB2 0.00 0.04 0.01 -0.04 1.64 1.65 2j03R1 LEU 111 HB3 0.00 0.11 0.05 -0.04 1.64 1.76 2j03R1 LEU 111 HG 0.00 -0.03 0.05 -0.04 1.64 1.62 2j03R1 LEU 111 HD13 0.00 0.00 -0.09 -0.04 0.93 0.80 2j03R1 LEU 111 HD23 0.00 -0.01 -0.41 -0.04 0.89 0.43 2j03R1 ALA 112 H 0.00 0.95 0.37 -0.55 8.40 9.17 2j03R1 ALA 112 HA 0.00 0.21 0.72 -0.75 4.34 4.52 2j03R1 ALA 112 HB3 -0.00 -0.02 -0.27 -0.04 1.41 1.08 2j03R1 LEU 113 H 0.00 0.56 0.28 -0.55 8.37 8.66 2j03R1 LEU 113 HA 0.01 0.23 1.04 -0.75 4.35 4.88 2j03R1 LEU 113 HB2 0.00 0.01 -0.03 -0.04 1.64 1.58 2j03R1 LEU 113 HB3 0.01 0.01 0.14 -0.04 1.64 1.75 2j03R1 LEU 113 HG 0.01 -0.04 -0.34 -0.04 1.64 1.23 2j03R1 LEU 113 HD13 0.01 -0.03 -0.06 -0.04 0.93 0.81 2j03R1 LEU 113 HD23 0.01 0.00 -0.09 -0.04 0.89 0.77 2j03R1 VAL 114 H 0.01 0.69 0.36 -0.55 8.24 8.76 2j03R1 VAL 114 HA 0.01 0.40 1.18 -0.75 4.13 4.97 2j03R1 VAL 114 HB 0.02 -0.02 0.14 -0.04 2.12 2.22 2j03R1 VAL 114 HG13 0.02 0.03 -0.20 -0.04 0.97 0.78 2j03R1 VAL 114 HG23 0.00 -0.03 -0.18 -0.04 0.95 0.71 2j03R1 GLU 115 H 0.02 0.39 0.20 -0.55 8.60 8.66 2j03R1 GLU 115 HA 0.04 0.25 0.92 -0.75 4.29 4.75 2j03R1 GLU 115 HB2 0.02 -0.08 -0.08 -0.04 2.09 1.91 2j03R1 GLU 115 HB3 0.02 -0.03 -0.03 -0.04 1.99 1.91 2j03R1 GLU 115 HG2 0.04 -0.00 -0.28 -0.04 2.34 2.06 2j03R1 GLU 115 HG3 0.03 0.02 -0.05 -0.04 2.34 2.30 2j03R1 LEU 116 H 0.06 0.21 0.16 -0.55 8.37 8.25 2j03R1 LEU 116 HA 0.05 0.07 0.60 -0.75 4.35 4.32 2j03R1 LEU 116 HB2 0.09 -0.10 0.28 -0.04 1.64 1.87 2j03R1 LEU 116 HB3 0.18 0.09 0.24 -0.04 1.64 2.11 2j03R1 LEU 116 HG 0.06 0.11 0.25 -0.04 1.64 2.02 2j03R1 LEU 116 HD13 0.12 -0.01 0.10 -0.04 0.93 1.10 2j03R1 LEU 116 HD23 0.04 -0.01 0.06 -0.04 0.89 0.94 2j03R1 VAL 117 H 0.14 0.16 0.07 -0.55 8.24 8.06 2j03R1 VAL 117 HA 0.07 -0.07 0.16 -0.75 4.13 3.54 2j03R1 VAL 117 HB 0.05 0.36 0.20 -0.04 2.12 2.70 2j03R1 VAL 117 HG13 0.20 0.04 -0.34 -0.04 0.97 0.82 2j03R1 VAL 117 HG23 0.05 -0.00 -0.05 -0.04 0.95 0.90 2j03R1 GLU 118 H 0.06 0.36 -0.00 -0.55 8.60 8.47 2j03R1 GLU 118 HA 0.04 0.21 0.24 -0.75 4.29 4.03 2j03R1 GLU 118 HB2 0.02 0.19 -0.21 -0.04 2.09 2.05 2j03R1 GLU 118 HB3 0.01 -0.07 -0.07 -0.04 1.99 1.83 2j03R1 GLU 118 HG2 -0.03 -0.03 0.03 -0.04 2.34 2.27 2j03R1 GLU 118 HG3 -0.02 -0.04 0.06 -0.04 2.34 2.29