============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 22 rings ring int. center anis. iso. PHE 14 1.000 -0.128 -19.200 1.681 -99.200 -91.000 HIS 20 0.900 1.432 -29.781 5.191 -99.200 -91.000 TYR 24 0.840 4.508 -25.316 6.681 -99.200 -91.000 PHE 33 1.000 6.777 -15.570 19.978 -99.200 -91.000 PHE 36 1.000 14.383 -11.551 13.782 -99.200 -91.000 TYR 42 0.840 4.385 -5.996 20.075 -99.200 -91.000 PHE 43 1.000 2.372 -12.772 20.435 -99.200 -91.000 HIS 45 0.900 -1.397 -12.178 25.788 -99.200 -91.000 PHE 46 1.000 -1.349 -16.080 23.483 -99.200 -91.000 HIS 50 0.900 9.025 -27.398 19.722 -99.200 -91.000 HIS 58 0.900 -1.219 -15.507 17.636 -99.200 -91.000 HIS 72 0.900 -10.971 -13.539 0.565 -99.200 -91.000 HIS 87 0.900 -2.460 -7.775 13.955 -99.200 -91.000 HIS 89 0.900 -7.304 1.992 14.705 -99.200 -91.000 PHE 98 1.000 2.621 -6.019 11.544 -99.200 -91.000 HIS 103 0.900 14.508 -13.919 8.293 -99.200 -91.000 HIS 112 0.900 8.309 -27.730 7.780 -99.200 -91.000 HIS 113 0.900 6.477 -27.236 1.643 -99.200 -91.000 PHE 117 1.000 11.618 -20.147 -0.148 -99.200 -91.000 HIS 122 0.900 13.387 -15.952 -0.979 -99.200 -91.000 PHE 128 1.000 0.233 -13.982 0.816 -99.200 -91.000 TYR 140 0.840 0.678 1.483 13.379 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3gdjA1 VAL 1 HA 0.00 -0.03 0.10 -0.75 4.13 3.44 3gdjA1 VAL 1 HB 0.00 -0.04 0.08 -0.04 2.12 2.12 3gdjA1 VAL 1 HG13 -0.00 0.00 0.03 -0.04 0.97 0.96 3gdjA1 VAL 1 HG23 -0.00 0.00 -0.06 -0.04 0.95 0.85 3gdjA1 LEU 2 H 0.02 0.28 0.06 -0.55 8.37 8.19 3gdjA1 LEU 2 HA 0.03 -0.02 0.53 -0.75 4.35 4.13 3gdjA1 LEU 2 HB2 0.04 0.07 0.10 -0.04 1.64 1.81 3gdjA1 LEU 2 HB3 0.03 0.01 0.10 -0.04 1.64 1.74 3gdjA1 LEU 2 HG 0.05 -0.06 -0.18 -0.04 1.64 1.40 3gdjA1 LEU 2 HD13 0.08 0.01 -0.10 -0.04 0.93 0.88 3gdjA1 LEU 2 HD23 0.10 0.01 -0.06 -0.04 0.89 0.90 3gdjA1 SER 3 H 0.02 0.12 0.21 -0.55 8.46 8.26 3gdjA1 SER 3 HA 0.01 0.14 0.35 -0.75 4.49 4.24 3gdjA1 SER 3 HB2 0.01 0.18 0.17 -0.04 3.95 4.26 3gdjA1 SER 3 HB3 0.01 -0.05 0.17 -0.04 3.93 4.02 3gdjA1 SER 4 H 0.00 0.19 0.20 -0.55 8.46 8.30 3gdjA1 SER 4 HA -0.00 0.19 0.53 -0.75 4.49 4.45 3gdjA1 SER 4 HB2 -0.00 0.06 0.08 -0.04 3.95 4.04 3gdjA1 SER 4 HB3 -0.00 0.08 0.15 -0.04 3.93 4.12 3gdjA1 LYS 5 H 0.00 0.10 -0.02 -0.55 8.42 7.95 3gdjA1 LYS 5 HA -0.00 0.14 0.56 -0.75 4.32 4.26 3gdjA1 LYS 5 HB2 -0.00 0.05 0.10 -0.04 1.87 1.98 3gdjA1 LYS 5 HB3 -0.00 -0.02 0.06 -0.04 1.79 1.79 3gdjA1 LYS 5 HG2 -0.00 -0.02 -0.14 -0.04 1.46 1.25 3gdjA1 LYS 5 HG3 -0.00 0.04 0.04 -0.04 1.46 1.50 3gdjA1 LYS 5 HD2 -0.00 0.03 0.00 -0.04 1.69 1.68 3gdjA1 LYS 5 HD3 -0.00 -0.00 -0.03 -0.04 1.68 1.61 3gdjA1 LYS 5 HE2 -0.01 0.03 -0.02 -0.04 2.99 2.95 3gdjA1 LYS 5 HE3 -0.01 -0.02 -0.05 -0.04 2.99 2.86 3gdjA1 ASP 6 H 0.01 0.03 -0.33 -0.55 8.40 7.56 3gdjA1 ASP 6 HA 0.01 0.05 0.54 -0.75 4.63 4.48 3gdjA1 ASP 6 HB2 0.02 0.08 0.07 -0.04 2.71 2.84 3gdjA1 ASP 6 HB3 0.04 0.09 0.02 -0.04 2.70 2.81 3gdjA1 LYS 7 H 0.01 0.61 -0.17 -0.55 8.42 8.31 3gdjA1 LYS 7 HA -0.01 0.06 0.50 -0.75 4.32 4.12 3gdjA1 LYS 7 HB2 -0.00 0.05 0.20 -0.04 1.87 2.07 3gdjA1 LYS 7 HB3 -0.01 -0.02 0.01 -0.04 1.79 1.72 3gdjA1 LYS 7 HG2 0.00 -0.05 0.02 -0.04 1.46 1.40 3gdjA1 LYS 7 HG3 0.01 0.17 -0.09 -0.04 1.46 1.51 3gdjA1 LYS 7 HD2 -0.00 -0.04 -0.05 -0.04 1.69 1.56 3gdjA1 LYS 7 HD3 -0.01 -0.04 -0.01 -0.04 1.68 1.58 3gdjA1 LYS 7 HE2 0.01 -0.09 -0.11 -0.04 2.99 2.76 3gdjA1 LYS 7 HE3 0.01 0.17 -0.04 -0.04 2.99 3.09 3gdjA1 THR 8 H -0.01 0.24 -0.43 -0.55 8.28 7.53 3gdjA1 THR 8 HA -0.02 0.09 0.49 -0.75 4.39 4.19 3gdjA1 THR 8 HB -0.01 0.04 0.13 -0.04 4.32 4.44 3gdjA1 THR 8 HG23 -0.01 -0.01 0.01 -0.04 1.22 1.16 3gdjA1 ASN 9 H -0.00 0.63 0.07 -0.55 8.53 8.67 3gdjA1 ASN 9 HA -0.00 0.01 0.44 -0.75 4.76 4.46 3gdjA1 ASN 9 HB2 0.00 0.05 0.16 -0.04 2.88 3.05 3gdjA1 ASN 9 HB3 -0.00 -0.03 0.02 -0.04 2.79 2.74 3gdjA1 ASN 9 HD21 -0.01 -0.06 -0.11 -0.04 7.03 6.81 3gdjA1 ASN 9 HD22 -0.01 0.06 -0.13 -0.04 7.74 7.62 3gdjA1 VAL 10 H -0.01 0.48 -0.35 -0.55 8.24 7.80 3gdjA1 VAL 10 HA 0.01 0.00 0.54 -0.75 4.13 3.93 3gdjA1 VAL 10 HB -0.09 0.13 0.13 -0.04 2.12 2.25 3gdjA1 VAL 10 HG13 -0.56 0.00 -0.08 -0.04 0.97 0.29 3gdjA1 VAL 10 HG23 0.01 -0.01 -0.04 -0.04 0.95 0.87 3gdjA1 LYS 11 H -0.04 0.39 -0.19 -0.55 8.42 8.03 3gdjA1 LYS 11 HA -0.04 0.06 0.39 -0.75 4.32 3.97 3gdjA1 LYS 11 HB2 -0.02 0.04 0.25 -0.04 1.87 2.09 3gdjA1 LYS 11 HB3 -0.03 -0.06 0.02 -0.04 1.79 1.69 3gdjA1 LYS 11 HG2 -0.05 0.46 0.20 -0.04 1.46 2.03 3gdjA1 LYS 11 HG3 -0.04 -0.10 0.05 -0.04 1.46 1.33 3gdjA1 LYS 11 HD2 -0.10 -0.07 0.00 -0.04 1.69 1.49 3gdjA1 LYS 11 HD3 -0.09 0.08 0.10 -0.04 1.68 1.73 3gdjA1 LYS 11 HE2 -0.05 -0.06 0.01 -0.04 2.99 2.86 3gdjA1 LYS 11 HE3 -0.07 0.00 -0.02 -0.04 2.99 2.86 3gdjA1 THR 12 H -0.01 0.63 0.01 -0.55 8.28 8.36 3gdjA1 THR 12 HA -0.00 0.05 0.44 -0.75 4.39 4.12 3gdjA1 THR 12 HB -0.01 -0.02 0.03 -0.04 4.32 4.28 3gdjA1 THR 12 HG23 -0.01 0.06 0.03 -0.04 1.22 1.26 3gdjA1 ALA 13 H 0.01 0.47 -0.24 -0.55 8.40 8.10 3gdjA1 ALA 13 HA -0.06 -0.00 0.35 -0.75 4.34 3.87 3gdjA1 ALA 13 HB3 0.01 0.02 0.13 -0.04 1.41 1.54 3gdjA1 PHE 14 H 0.21 0.68 -0.09 -0.55 8.34 8.59 3gdjA1 PHE 14 HA -0.03 -0.06 0.66 -0.75 4.62 4.43 3gdjA1 PHE 14 HB2 -0.12 0.23 0.13 -0.04 3.15 3.34 3gdjA1 PHE 14 HB3 -0.07 -0.03 0.12 -0.04 3.06 3.04 3gdjA1 PHE 14 HD2 -0.12 0.05 0.05 -0.04 7.28 7.22 3gdjA1 PHE 14 HE2 -0.06 -0.04 -0.12 -0.04 7.38 7.12 3gdjA1 PHE 14 HZ 0.27 -0.03 -0.08 -0.04 7.32 7.44 3gdjA1 GLY 15 H 0.03 0.38 -0.60 -0.55 8.43 7.70 3gdjA1 GLY 15 HA2 0.01 0.03 0.68 -0.51 4.01 4.23 3gdjA1 GLY 15 HA3 0.00 0.05 0.32 -0.51 4.01 3.87 3gdjA1 LYS 16 H -0.06 0.31 -0.13 -0.55 8.42 7.99 3gdjA1 LYS 16 HA -0.02 0.08 0.68 -0.75 4.32 4.31 3gdjA1 LYS 16 HB2 -0.26 0.16 0.18 -0.04 1.87 1.91 3gdjA1 LYS 16 HB3 -0.25 -0.05 0.04 -0.04 1.79 1.48 3gdjA1 LYS 16 HG2 -0.06 0.15 -0.01 -0.04 1.46 1.50 3gdjA1 LYS 16 HG3 -0.11 -0.06 -0.00 -0.04 1.46 1.24 3gdjA1 LYS 16 HD2 -0.01 0.04 -0.03 -0.04 1.69 1.64 3gdjA1 LYS 16 HD3 -0.01 -0.04 -0.04 -0.04 1.68 1.54 3gdjA1 LYS 16 HE2 -0.01 -0.05 -0.00 -0.04 2.99 2.89 3gdjA1 LYS 16 HE3 0.02 0.03 0.03 -0.04 2.99 3.03 3gdjA1 ILE 17 H -0.11 0.31 0.00 -0.55 8.25 7.91 3gdjA1 ILE 17 HA 0.14 0.05 0.38 -0.75 4.18 4.00 3gdjA1 ILE 17 HB -0.25 -0.01 0.17 -0.04 1.89 1.76 3gdjA1 ILE 17 HG12 0.27 -0.02 -0.06 -0.04 1.49 1.64 3gdjA1 ILE 17 HG13 -0.19 0.20 0.08 -0.04 1.21 1.26 3gdjA1 ILE 17 HG23 -0.16 -0.02 -0.27 -0.04 0.93 0.43 3gdjA1 ILE 17 HD13 -0.60 -0.02 -0.09 -0.04 0.88 0.14 3gdjA1 GLY 18 H -0.03 0.38 0.03 -0.55 8.43 8.28 3gdjA1 GLY 18 HA2 -0.01 0.13 0.39 -0.51 4.01 4.00 3gdjA1 GLY 18 HA3 -0.11 0.07 0.32 -0.51 4.01 3.78 3gdjA1 GLY 19 H -0.29 0.30 0.33 -0.55 8.43 8.22 3gdjA1 GLY 19 HA2 -0.11 0.12 0.67 -0.51 4.01 4.18 3gdjA1 GLY 19 HA3 -0.17 0.07 0.36 -0.51 4.01 3.76 3gdjA1 HIS 20 H -0.46 0.70 0.01 -0.55 8.41 8.11 3gdjA1 HIS 20 HA -0.34 0.08 0.67 -0.75 4.63 4.29 3gdjA1 HIS 20 HB2 -0.64 0.04 0.01 -0.04 3.26 2.64 3gdjA1 HIS 20 HB3 -1.19 -0.05 0.08 -0.04 3.20 2.00 3gdjA1 HIS 20 HD2 -0.14 -0.05 -0.02 -0.04 6.97 6.72 3gdjA1 HIS 20 HE1 0.04 0.03 0.06 -0.04 7.75 7.84 3gdjA1 ALA 21 H -0.17 0.27 -0.71 -0.55 8.40 7.25 3gdjA1 ALA 21 HA -0.10 0.05 0.26 -0.75 4.34 3.79 3gdjA1 ALA 21 HB3 0.03 0.05 -0.02 -0.04 1.41 1.43 3gdjA1 ALA 22 H -0.08 0.25 -0.30 -0.55 8.40 7.73 3gdjA1 ALA 22 HA -0.01 0.17 0.42 -0.75 4.34 4.16 3gdjA1 ALA 22 HB3 -0.04 0.04 0.03 -0.04 1.41 1.41 3gdjA1 GLU 23 H -0.12 0.19 -0.29 -0.55 8.60 7.82 3gdjA1 GLU 23 HA -0.02 0.04 0.48 -0.75 4.29 4.04 3gdjA1 GLU 23 HB2 -0.19 0.12 0.04 -0.04 2.09 2.02 3gdjA1 GLU 23 HB3 -0.03 -0.01 0.07 -0.04 1.99 1.98 3gdjA1 GLU 23 HG2 -0.04 -0.02 0.01 -0.04 2.34 2.25 3gdjA1 GLU 23 HG3 -0.10 -0.02 0.11 -0.04 2.34 2.30 3gdjA1 TYR 24 H -0.12 0.53 -0.15 -0.55 8.29 8.00 3gdjA1 TYR 24 HA -0.07 0.07 0.55 -0.75 4.56 4.36 3gdjA1 TYR 24 HB2 -0.04 0.04 0.05 -0.04 3.06 3.07 3gdjA1 TYR 24 HB3 -0.05 -0.02 -0.03 -0.04 2.98 2.84 3gdjA1 TYR 24 HD2 -0.19 -0.05 -0.22 -0.04 7.15 6.65 3gdjA1 TYR 24 HE2 -0.49 -0.00 -0.09 -0.04 6.85 6.24 3gdjA1 GLY 25 H 0.07 0.53 -0.14 -0.55 8.43 8.35 3gdjA1 GLY 25 HA2 0.06 -0.00 0.38 -0.51 4.01 3.94 3gdjA1 GLY 25 HA3 0.04 0.25 0.42 -0.51 4.01 4.21 3gdjA1 ALA 26 H 0.02 0.44 -0.21 -0.55 8.40 8.11 3gdjA1 ALA 26 HA 0.01 0.06 0.39 -0.75 4.34 4.05 3gdjA1 ALA 26 HB3 -0.00 0.01 0.01 -0.04 1.41 1.39 3gdjA1 GLU 27 H 0.06 0.45 -0.20 -0.55 8.60 8.36 3gdjA1 GLU 27 HA 0.05 -0.02 0.51 -0.75 4.29 4.08 3gdjA1 GLU 27 HB2 0.11 0.01 0.13 -0.04 2.09 2.30 3gdjA1 GLU 27 HB3 0.09 0.10 0.18 -0.04 1.99 2.33 3gdjA1 GLU 27 HG2 0.01 0.00 -0.24 -0.04 2.34 2.08 3gdjA1 GLU 27 HG3 0.05 -0.07 0.03 -0.04 2.34 2.30 3gdjA1 ALA 28 H 0.02 0.75 -0.14 -0.55 8.40 8.48 3gdjA1 ALA 28 HA -0.04 0.02 0.32 -0.75 4.34 3.89 3gdjA1 ALA 28 HB3 -0.00 0.02 -0.02 -0.04 1.41 1.36 3gdjA1 LEU 29 H -0.07 0.60 -0.14 -0.55 8.37 8.21 3gdjA1 LEU 29 HA -0.42 0.00 0.49 -0.75 4.35 3.68 3gdjA1 LEU 29 HB2 -0.10 0.13 0.17 -0.04 1.64 1.80 3gdjA1 LEU 29 HB3 -0.39 -0.05 -0.03 -0.04 1.64 1.12 3gdjA1 LEU 29 HG -0.02 0.18 0.04 -0.04 1.64 1.79 3gdjA1 LEU 29 HD13 0.15 -0.02 -0.15 -0.04 0.93 0.87 3gdjA1 LEU 29 HD23 -0.09 -0.02 -0.05 -0.04 0.89 0.70 3gdjA1 GLU 30 H -0.07 0.50 -0.13 -0.55 8.60 8.35 3gdjA1 GLU 30 HA 0.11 0.05 0.54 -0.75 4.29 4.24 3gdjA1 GLU 30 HB2 0.09 0.03 0.11 -0.04 2.09 2.27 3gdjA1 GLU 30 HB3 0.06 0.07 0.12 -0.04 1.99 2.19 3gdjA1 GLU 30 HG2 0.09 -0.02 -0.09 -0.04 2.34 2.28 3gdjA1 GLU 30 HG3 0.16 0.07 0.02 -0.04 2.34 2.55 3gdjA1 ARG 31 H -0.04 0.69 0.02 -0.55 8.46 8.58 3gdjA1 ARG 31 HA -0.02 -0.00 0.52 -0.75 4.34 4.08 3gdjA1 ARG 31 HB2 -0.04 0.11 0.16 -0.04 1.90 2.09 3gdjA1 ARG 31 HB3 -0.03 -0.05 0.03 -0.04 1.80 1.70 3gdjA1 ARG 31 HG2 -0.04 -0.06 0.03 -0.04 1.67 1.56 3gdjA1 ARG 31 HG3 -0.02 0.20 0.07 -0.04 1.67 1.88 3gdjA1 ARG 31 HD2 -0.07 0.03 -0.09 -0.04 3.22 3.05 3gdjA1 ARG 31 HD3 -0.09 -0.04 -0.04 -0.04 3.22 3.02 3gdjA1 MET 32 H -0.10 0.60 -0.24 -0.55 8.47 8.18 3gdjA1 MET 32 HA 0.29 0.01 0.59 -0.75 4.52 4.65 3gdjA1 MET 32 HB2 0.02 0.00 0.03 -0.04 2.15 2.16 3gdjA1 MET 32 HB3 -0.26 0.12 0.11 -0.04 2.03 1.96 3gdjA1 MET 32 HG2 0.13 0.02 -0.27 -0.04 2.63 2.47 3gdjA1 MET 32 HG3 0.17 -0.08 -0.07 -0.04 2.56 2.54 3gdjA1 MET 32 HE3 -0.13 0.01 -0.08 -0.04 2.10 1.86 3gdjA1 PHE 33 H -0.22 0.51 -0.10 -0.55 8.34 7.98 3gdjA1 PHE 33 HA 0.10 -0.00 0.28 -0.75 4.62 4.24 3gdjA1 PHE 33 HB2 0.02 0.06 0.10 -0.04 3.15 3.29 3gdjA1 PHE 33 HB3 0.04 -0.06 0.00 -0.04 3.06 3.00 3gdjA1 PHE 33 HD2 0.04 -0.05 -0.15 -0.04 7.28 7.08 3gdjA1 PHE 33 HE2 -0.03 -0.01 -0.14 -0.04 7.38 7.15 3gdjA1 PHE 33 HZ -1.13 -0.04 -0.08 -0.04 7.32 6.03 3gdjA1 LEU 34 H 0.10 0.47 -0.31 -0.55 8.37 8.09 3gdjA1 LEU 34 HA 0.06 0.08 0.64 -0.75 4.35 4.38 3gdjA1 LEU 34 HB2 0.01 0.08 0.10 -0.04 1.64 1.79 3gdjA1 LEU 34 HB3 -0.00 -0.05 -0.01 -0.04 1.64 1.53 3gdjA1 LEU 34 HG 0.10 0.06 -0.02 -0.04 1.64 1.74 3gdjA1 LEU 34 HD13 0.02 -0.03 -0.06 -0.04 0.93 0.82 3gdjA1 LEU 34 HD23 0.04 -0.02 -0.04 -0.04 0.89 0.84 3gdjA1 GLY 35 H -0.05 0.65 -0.01 -0.55 8.43 8.47 3gdjA1 GLY 35 HA2 -0.30 0.00 0.52 -0.51 4.01 3.72 3gdjA1 GLY 35 HA3 -0.54 0.02 0.35 -0.51 4.01 3.32 3gdjA1 PHE 36 H 0.07 0.60 -0.23 -0.55 8.34 8.23 3gdjA1 PHE 36 HA 0.06 0.15 0.83 -0.75 4.62 4.91 3gdjA1 PHE 36 HB2 0.07 0.01 0.19 -0.04 3.15 3.39 3gdjA1 PHE 36 HB3 0.06 -0.09 0.08 -0.04 3.06 3.08 3gdjA1 PHE 36 HD2 0.04 0.02 0.01 -0.04 7.28 7.31 3gdjA1 PHE 36 HE2 0.09 0.01 -0.04 -0.04 7.38 7.39 3gdjA1 PHE 36 HZ 0.10 -0.01 -0.04 -0.04 7.32 7.33 3gdjA1 PRO 37 HA 0.16 0.27 0.32 -0.51 4.44 4.68 3gdjA1 PRO 37 HB2 0.07 -0.03 -0.03 -0.04 2.28 2.24 3gdjA1 PRO 37 HB3 0.06 0.04 0.11 -0.04 2.02 2.19 3gdjA1 PRO 37 HG2 0.04 -0.01 0.03 -0.04 2.03 2.05 3gdjA1 PRO 37 HG3 0.04 0.18 0.01 -0.04 2.03 2.21 3gdjA1 PRO 37 HD2 0.08 0.02 0.10 -0.04 3.68 3.84 3gdjA1 PRO 37 HD3 0.01 0.35 -0.33 -0.04 3.65 3.64 3gdjA1 THR 38 H 0.15 0.12 -0.37 -0.55 8.28 7.63 3gdjA1 THR 38 HA 0.10 0.07 0.51 -0.75 4.39 4.31 3gdjA1 THR 38 HB 0.11 0.01 0.00 -0.04 4.32 4.40 3gdjA1 THR 38 HG23 0.08 0.01 0.02 -0.04 1.22 1.29 3gdjA1 THR 39 H 0.25 0.63 -0.11 -0.55 8.28 8.50 3gdjA1 THR 39 HA 0.34 0.03 0.33 -0.75 4.39 4.34 3gdjA1 THR 39 HB 0.30 -0.05 0.01 -0.04 4.32 4.54 3gdjA1 THR 39 HG23 0.11 -0.03 0.02 -0.04 1.22 1.29 3gdjA1 LYS 40 H 0.24 0.34 -0.39 -0.55 8.42 8.06 3gdjA1 LYS 40 HA 0.05 0.03 0.38 -0.75 4.32 4.02 3gdjA1 LYS 40 HB2 0.05 0.14 0.07 -0.04 1.87 2.09 3gdjA1 LYS 40 HB3 -0.08 -0.06 0.02 -0.04 1.79 1.63 3gdjA1 LYS 40 HG2 0.08 -0.10 0.05 -0.04 1.46 1.45 3gdjA1 LYS 40 HG3 0.15 0.13 0.16 -0.04 1.46 1.86 3gdjA1 LYS 40 HD2 -0.04 -0.04 0.01 -0.04 1.69 1.58 3gdjA1 LYS 40 HD3 -0.08 -0.08 -0.01 -0.04 1.68 1.46 3gdjA1 LYS 40 HE2 0.05 -0.08 -0.04 -0.04 2.99 2.88 3gdjA1 LYS 40 HE3 0.10 0.31 0.11 -0.04 2.99 3.47 3gdjA1 THR 41 H 0.10 0.36 -0.27 -0.55 8.28 7.93 3gdjA1 THR 41 HA -0.02 0.03 0.29 -0.75 4.39 3.93 3gdjA1 THR 41 HB -0.11 -0.02 0.13 -0.04 4.32 4.27 3gdjA1 THR 41 HG23 -0.00 0.00 0.08 -0.04 1.22 1.25 3gdjA1 TYR 42 H 0.23 0.27 -0.57 -0.55 8.29 7.66 3gdjA1 TYR 42 HA -0.18 0.14 0.73 -0.75 4.56 4.51 3gdjA1 TYR 42 HB2 -0.17 0.19 0.06 -0.04 3.06 3.10 3gdjA1 TYR 42 HB3 -0.62 -0.05 0.06 -0.04 2.98 2.33 3gdjA1 TYR 42 HD2 -0.08 0.05 0.04 -0.04 7.15 7.13 3gdjA1 TYR 42 HE2 -0.02 0.13 -0.10 -0.04 6.85 6.82 3gdjA1 PHE 43 H 0.10 0.63 -0.17 -0.55 8.34 8.35 3gdjA1 PHE 43 HA -0.29 0.17 0.88 -0.75 4.62 4.62 3gdjA1 PHE 43 HB2 -0.29 0.06 0.12 -0.04 3.15 3.00 3gdjA1 PHE 43 HB3 -0.38 -0.13 0.13 -0.04 3.06 2.64 3gdjA1 PHE 43 HD2 -0.21 0.02 -0.06 -0.04 7.28 6.99 3gdjA1 PHE 43 HE2 -0.13 -0.01 -0.08 -0.04 7.38 7.12 3gdjA1 PHE 43 HZ 0.07 -0.03 -0.08 -0.04 7.32 7.24 3gdjA1 PRO 44 HA -0.01 0.09 0.33 -0.51 4.44 4.34 3gdjA1 PRO 44 HB2 0.01 -0.01 0.00 -0.04 2.28 2.24 3gdjA1 PRO 44 HB3 -0.01 0.03 0.09 -0.04 2.02 2.08 3gdjA1 PRO 44 HG2 0.05 -0.02 -0.03 -0.04 2.03 1.99 3gdjA1 PRO 44 HG3 -0.03 0.10 0.03 -0.04 2.03 2.08 3gdjA1 PRO 44 HD2 0.08 0.17 -0.30 -0.04 3.68 3.59 3gdjA1 PRO 44 HD3 -0.03 0.33 -0.28 -0.04 3.65 3.62 3gdjA1 HIS 45 H 0.13 0.08 -0.56 -0.55 8.41 7.52 3gdjA1 HIS 45 HA 0.00 0.13 0.53 -0.75 4.63 4.53 3gdjA1 HIS 45 HB2 -0.02 -0.03 0.09 -0.04 3.26 3.25 3gdjA1 HIS 45 HB3 -0.08 0.01 -0.01 -0.04 3.20 3.08 3gdjA1 HIS 45 HD2 -0.19 -0.05 -0.09 -0.04 6.97 6.60 3gdjA1 HIS 45 HE1 -0.45 0.28 0.10 -0.04 7.75 7.63 3gdjA1 PHE 46 H -0.14 0.59 -0.29 -0.55 8.34 7.95 3gdjA1 PHE 46 HA -0.08 0.09 0.88 -0.75 4.62 4.76 3gdjA1 PHE 46 HB2 -0.18 0.12 -0.01 -0.04 3.15 3.04 3gdjA1 PHE 46 HB3 -0.12 -0.01 -0.17 -0.04 3.06 2.71 3gdjA1 PHE 46 HD2 -0.14 0.12 -0.14 -0.04 7.28 7.07 3gdjA1 PHE 46 HE2 0.00 0.01 -0.07 -0.04 7.38 7.28 3gdjA1 PHE 46 HZ 0.17 0.00 -0.05 -0.04 7.32 7.40 3gdjA1 ASP 47 H 0.07 0.08 0.10 -0.55 8.40 8.10 3gdjA1 ASP 47 HA 0.01 0.12 0.70 -0.75 4.63 4.70 3gdjA1 ASP 47 HB2 0.01 0.10 0.14 -0.04 2.71 2.92 3gdjA1 ASP 47 HB3 -0.01 -0.13 0.20 -0.04 2.70 2.73 3gdjA1 LEU 48 H -0.04 0.19 0.12 -0.55 8.37 8.09 3gdjA1 LEU 48 HA -0.04 0.12 0.66 -0.75 4.35 4.34 3gdjA1 LEU 48 HB2 -0.16 0.00 0.03 -0.04 1.64 1.47 3gdjA1 LEU 48 HB3 -0.29 -0.01 0.08 -0.04 1.64 1.38 3gdjA1 LEU 48 HG -0.21 0.19 -0.04 -0.04 1.64 1.54 3gdjA1 LEU 48 HD13 -1.11 0.01 0.00 -0.04 0.93 -0.21 3gdjA1 LEU 48 HD23 -0.28 -0.02 -0.25 -0.04 0.89 0.29 3gdjA1 SER 49 H 0.00 -0.03 -0.12 -0.55 8.46 7.77 3gdjA1 SER 49 HA 0.05 0.09 0.44 -0.75 4.49 4.31 3gdjA1 SER 49 HB2 0.04 0.06 0.05 -0.04 3.95 4.06 3gdjA1 SER 49 HB3 0.02 0.00 0.08 -0.04 3.93 3.99 3gdjA1 HIS 50 H 0.15 0.12 0.14 -0.55 8.41 8.27 3gdjA1 HIS 50 HA 0.03 0.03 0.39 -0.75 4.63 4.33 3gdjA1 HIS 50 HB2 0.02 0.04 0.13 -0.04 3.26 3.41 3gdjA1 HIS 50 HB3 0.01 -0.01 0.13 -0.04 3.20 3.28 3gdjA1 HIS 50 HD2 0.00 -0.02 -0.13 -0.04 6.97 6.79 3gdjA1 HIS 50 HE1 0.01 0.02 -0.03 -0.04 7.75 7.70 3gdjA1 GLY 51 H -0.26 0.14 0.15 -0.55 8.43 7.91 3gdjA1 GLY 51 HA2 -0.26 0.00 0.30 -0.51 4.01 3.54 3gdjA1 GLY 51 HA3 -0.31 0.09 0.29 -0.51 4.01 3.58 3gdjA1 SER 52 H -0.06 0.45 -0.38 -0.55 8.46 7.92 3gdjA1 SER 52 HA -0.04 0.08 0.44 -0.75 4.49 4.22 3gdjA1 SER 52 HB2 -0.04 -0.09 0.10 -0.04 3.95 3.89 3gdjA1 SER 52 HB3 -0.02 0.14 -0.06 -0.04 3.93 3.95 3gdjA1 ALA 53 H -0.05 0.18 0.19 -0.55 8.40 8.18 3gdjA1 ALA 53 HA -0.06 0.13 0.45 -0.75 4.34 4.11 3gdjA1 ALA 53 HB3 -0.04 0.03 0.12 -0.04 1.41 1.47 3gdjA1 GLN 54 H -0.12 0.06 -0.20 -0.55 8.47 7.66 3gdjA1 GLN 54 HA -0.31 0.15 0.66 -0.75 4.36 4.11 3gdjA1 GLN 54 HB2 -0.21 0.00 0.18 -0.04 2.15 2.08 3gdjA1 GLN 54 HB3 -0.89 0.08 0.00 -0.04 2.02 1.17 3gdjA1 GLN 54 HG2 -0.43 0.07 0.04 -0.04 2.40 2.04 3gdjA1 GLN 54 HG3 -0.16 -0.05 -0.03 -0.04 2.39 2.11 3gdjA1 GLN 54 HE21 0.16 0.11 0.11 -0.04 6.97 7.31 3gdjA1 GLN 54 HE22 0.16 0.01 0.05 -0.04 7.69 7.88 3gdjA1 VAL 55 H -0.12 0.17 -0.08 -0.55 8.24 7.66 3gdjA1 VAL 55 HA -0.04 0.08 0.47 -0.75 4.13 3.89 3gdjA1 VAL 55 HB -0.02 0.01 0.06 -0.04 2.12 2.13 3gdjA1 VAL 55 HG13 0.04 -0.01 -0.11 -0.04 0.97 0.85 3gdjA1 VAL 55 HG23 0.08 0.09 0.02 -0.04 0.95 1.10 3gdjA1 LYS 56 H -0.07 0.51 -0.26 -0.55 8.42 8.04 3gdjA1 LYS 56 HA -0.03 0.03 0.48 -0.75 4.32 4.04 3gdjA1 LYS 56 HB2 -0.06 0.14 0.06 -0.04 1.87 1.96 3gdjA1 LYS 56 HB3 -0.05 0.00 -0.10 -0.04 1.79 1.60 3gdjA1 LYS 56 HG2 -0.05 -0.05 -0.00 -0.04 1.46 1.32 3gdjA1 LYS 56 HG3 -0.08 -0.00 -0.07 -0.04 1.46 1.27 3gdjA1 LYS 56 HD2 -0.04 -0.02 -0.05 -0.04 1.69 1.54 3gdjA1 LYS 56 HD3 -0.05 -0.02 -0.03 -0.04 1.68 1.54 3gdjA1 LYS 56 HE2 -0.06 0.03 -0.14 -0.04 2.99 2.78 3gdjA1 LYS 56 HE3 -0.05 -0.03 -0.03 -0.04 2.99 2.84 3gdjA1 ALA 57 H -0.08 0.43 -0.23 -0.55 8.40 7.97 3gdjA1 ALA 57 HA -0.03 0.02 0.50 -0.75 4.34 4.08 3gdjA1 ALA 57 HB3 -0.07 0.02 0.15 -0.04 1.41 1.48 3gdjA1 HIS 58 H -0.03 0.67 -0.10 -0.55 8.41 8.40 3gdjA1 HIS 58 HA 0.05 0.05 0.58 -0.75 4.63 4.56 3gdjA1 HIS 58 HB2 -0.03 0.04 0.07 -0.04 3.26 3.30 3gdjA1 HIS 58 HB3 -0.01 0.04 0.05 -0.04 3.20 3.24 3gdjA1 HIS 58 HD2 0.35 0.00 0.00 -0.04 6.97 7.28 3gdjA1 HIS 58 HE1 0.35 0.02 -0.07 -0.04 7.75 8.01 3gdjA1 GLY 59 H 0.04 0.68 -0.16 -0.55 8.43 8.43 3gdjA1 GLY 59 HA2 0.01 -0.01 0.30 -0.51 4.01 3.81 3gdjA1 GLY 59 HA3 0.01 0.08 0.25 -0.51 4.01 3.84 3gdjA1 LYS 60 H -0.03 0.44 -0.34 -0.55 8.42 7.95 3gdjA1 LYS 60 HA -0.02 -0.08 0.56 -0.75 4.32 4.02 3gdjA1 LYS 60 HB2 -0.02 0.06 0.13 -0.04 1.87 2.00 3gdjA1 LYS 60 HB3 -0.02 0.18 0.16 -0.04 1.79 2.07 3gdjA1 LYS 60 HG2 -0.01 -0.03 -0.14 -0.04 1.46 1.24 3gdjA1 LYS 60 HG3 -0.02 -0.07 0.05 -0.04 1.46 1.37 3gdjA1 LYS 60 HD2 -0.02 0.01 0.01 -0.04 1.69 1.65 3gdjA1 LYS 60 HD3 -0.01 0.03 -0.02 -0.04 1.68 1.64 3gdjA1 LYS 60 HE2 -0.02 -0.02 0.00 -0.04 2.99 2.92 3gdjA1 LYS 60 HE3 -0.01 0.01 -0.01 -0.04 2.99 2.94 3gdjA1 LYS 61 H -0.06 0.45 -0.08 -0.55 8.42 8.17 3gdjA1 LYS 61 HA -0.02 0.00 0.44 -0.75 4.32 3.98 3gdjA1 LYS 61 HB2 -0.31 0.22 0.21 -0.04 1.87 1.95 3gdjA1 LYS 61 HB3 -0.08 -0.04 0.01 -0.04 1.79 1.64 3gdjA1 LYS 61 HG2 -0.01 0.24 0.15 -0.04 1.46 1.80 3gdjA1 LYS 61 HG3 0.05 -0.02 0.04 -0.04 1.46 1.48 3gdjA1 LYS 61 HD2 0.02 -0.02 0.03 -0.04 1.69 1.68 3gdjA1 LYS 61 HD3 0.01 -0.04 0.02 -0.04 1.68 1.62 3gdjA1 LYS 61 HE2 0.04 0.01 -0.00 -0.04 2.99 2.99 3gdjA1 LYS 61 HE3 0.07 0.00 -0.01 -0.04 2.99 3.02 3gdjA1 VAL 62 H -0.15 0.53 -0.19 -0.55 8.24 7.88 3gdjA1 VAL 62 HA 0.01 0.03 0.37 -0.75 4.13 3.78 3gdjA1 VAL 62 HB -0.00 0.06 0.13 -0.04 2.12 2.26 3gdjA1 VAL 62 HG13 0.08 -0.01 -0.14 -0.04 0.97 0.86 3gdjA1 VAL 62 HG23 -0.04 0.03 -0.02 -0.04 0.95 0.89 3gdjA1 GLY 63 H 0.02 0.60 -0.06 -0.55 8.43 8.44 3gdjA1 GLY 63 HA2 0.12 -0.00 0.44 -0.51 4.01 4.06 3gdjA1 GLY 63 HA3 0.05 0.12 0.07 -0.51 4.01 3.74 3gdjA1 ASP 64 H 0.02 0.75 -0.15 -0.55 8.40 8.47 3gdjA1 ASP 64 HA 0.05 0.01 0.51 -0.75 4.63 4.44 3gdjA1 ASP 64 HB2 0.01 0.15 0.09 -0.04 2.71 2.92 3gdjA1 ASP 64 HB3 0.02 -0.05 0.01 -0.04 2.70 2.64 3gdjA1 ALA 65 H 0.04 0.45 -0.24 -0.55 8.40 8.10 3gdjA1 ALA 65 HA 0.02 0.04 0.59 -0.75 4.34 4.25 3gdjA1 ALA 65 HB3 0.03 0.05 0.11 -0.04 1.41 1.55 3gdjA1 LEU 66 H 0.12 0.50 -0.12 -0.55 8.37 8.32 3gdjA1 LEU 66 HA 0.16 0.01 0.39 -0.75 4.35 4.17 3gdjA1 LEU 66 HB2 0.36 0.10 0.14 -0.04 1.64 2.20 3gdjA1 LEU 66 HB3 0.56 -0.05 0.00 -0.04 1.64 2.11 3gdjA1 LEU 66 HG 0.14 0.21 0.07 -0.04 1.64 2.02 3gdjA1 LEU 66 HD13 0.23 -0.02 -0.07 -0.04 0.93 1.02 3gdjA1 LEU 66 HD23 0.13 -0.02 -0.05 -0.04 0.89 0.92 3gdjA1 THR 67 H 0.16 0.57 -0.08 -0.55 8.28 8.39 3gdjA1 THR 67 HA 0.03 0.01 0.51 -0.75 4.39 4.19 3gdjA1 THR 67 HB 0.07 0.10 0.19 -0.04 4.32 4.64 3gdjA1 THR 67 HG23 0.05 -0.01 -0.06 -0.04 1.22 1.16 3gdjA1 LYS 68 H 0.04 0.55 -0.23 -0.55 8.42 8.23 3gdjA1 LYS 68 HA 0.09 -0.00 0.36 -0.75 4.32 4.01 3gdjA1 LYS 68 HB2 0.03 0.03 0.14 -0.04 1.87 2.04 3gdjA1 LYS 68 HB3 0.01 0.13 0.16 -0.04 1.79 2.06 3gdjA1 LYS 68 HG2 -0.09 -0.00 -0.21 -0.04 1.46 1.11 3gdjA1 LYS 68 HG3 0.09 -0.06 0.02 -0.04 1.46 1.47 3gdjA1 LYS 68 HD2 -0.01 -0.03 0.02 -0.04 1.69 1.63 3gdjA1 LYS 68 HD3 -0.05 0.03 0.03 -0.04 1.68 1.64 3gdjA1 LYS 68 HE2 -0.17 -0.04 0.00 -0.04 2.99 2.74 3gdjA1 LYS 68 HE3 -0.09 -0.04 0.03 -0.04 2.99 2.86 3gdjA1 ALA 69 H 0.05 0.60 -0.16 -0.55 8.40 8.34 3gdjA1 ALA 69 HA 0.08 0.00 0.36 -0.75 4.34 4.03 3gdjA1 ALA 69 HB3 0.11 0.02 0.05 -0.04 1.41 1.54 3gdjA1 ALA 70 H -0.16 0.59 -0.25 -0.55 8.40 8.03 3gdjA1 ALA 70 HA -0.38 -0.03 0.37 -0.75 4.34 3.55 3gdjA1 ALA 70 HB3 -0.89 0.05 0.09 -0.04 1.41 0.61 3gdjA1 ASP 71 H -0.04 0.37 -0.42 -0.55 8.40 7.76 3gdjA1 ASP 71 HA -0.11 0.08 0.70 -0.75 4.63 4.55 3gdjA1 ASP 71 HB2 0.02 0.14 0.10 -0.04 2.71 2.92 3gdjA1 ASP 71 HB3 -0.16 -0.08 0.10 -0.04 2.70 2.52 3gdjA1 HIS 72 H 0.08 0.43 -0.47 -0.55 8.41 7.91 3gdjA1 HIS 72 HA -0.01 0.12 0.81 -0.75 4.63 4.79 3gdjA1 HIS 72 HB2 -0.01 0.11 0.06 -0.04 3.26 3.38 3gdjA1 HIS 72 HB3 -0.01 -0.16 0.05 -0.04 3.20 3.04 3gdjA1 HIS 72 HD2 -0.01 -0.07 -0.02 -0.04 6.97 6.83 3gdjA1 HIS 72 HE1 -0.01 -0.03 -0.04 -0.04 7.75 7.63 3gdjA1 LEU 73 H -0.00 0.23 -0.18 -0.55 8.37 7.86 3gdjA1 LEU 73 HA 0.08 0.13 0.32 -0.75 4.35 4.13 3gdjA1 LEU 73 HB2 -0.00 -0.02 0.08 -0.04 1.64 1.66 3gdjA1 LEU 73 HB3 0.04 -0.02 0.05 -0.04 1.64 1.67 3gdjA1 LEU 73 HG -0.03 0.23 0.04 -0.04 1.64 1.83 3gdjA1 LEU 73 HD13 -0.04 -0.03 0.06 -0.04 0.93 0.89 3gdjA1 LEU 73 HD23 0.13 0.02 -0.01 -0.04 0.89 0.98 3gdjA1 ASP 74 H 0.02 0.11 -0.20 -0.55 8.40 7.78 3gdjA1 ASP 74 HA 0.01 0.20 0.75 -0.75 4.63 4.84 3gdjA1 ASP 74 HB2 0.01 0.02 0.04 -0.04 2.71 2.73 3gdjA1 ASP 74 HB3 0.01 0.03 0.15 -0.04 2.70 2.84 3gdjA1 ASP 75 H 0.05 0.37 -0.42 -0.55 8.40 7.86 3gdjA1 ASP 75 HA 0.03 0.15 0.75 -0.75 4.63 4.79 3gdjA1 ASP 75 HB2 0.08 -0.02 -0.34 -0.04 2.71 2.38 3gdjA1 ASP 75 HB3 0.18 0.08 -0.04 -0.04 2.70 2.88 3gdjA1 LEU 76 H 0.02 0.14 0.01 -0.55 8.37 7.99 3gdjA1 LEU 76 HA -0.00 0.05 0.30 -0.75 4.35 3.94 3gdjA1 LEU 76 HB2 -0.02 0.03 0.11 -0.04 1.64 1.71 3gdjA1 LEU 76 HB3 -0.06 -0.01 -0.02 -0.04 1.64 1.52 3gdjA1 LEU 76 HG 0.04 0.06 0.11 -0.04 1.64 1.81 3gdjA1 LEU 76 HD13 -0.02 -0.00 -0.05 -0.04 0.93 0.81 3gdjA1 LEU 76 HD23 0.04 0.00 -0.03 -0.04 0.89 0.86 3gdjA1 PRO 77 HA -0.06 0.12 0.40 -0.51 4.44 4.38 3gdjA1 PRO 77 HB2 -0.03 -0.01 -0.00 -0.04 2.28 2.20 3gdjA1 PRO 77 HB3 -0.04 0.06 0.04 -0.04 2.02 2.04 3gdjA1 PRO 77 HG2 -0.02 0.06 0.01 -0.04 2.03 2.04 3gdjA1 PRO 77 HG3 -0.04 0.06 0.04 -0.04 2.03 2.05 3gdjA1 PRO 77 HD2 -0.01 0.06 -0.19 -0.04 3.68 3.49 3gdjA1 PRO 77 HD3 -0.03 0.11 0.07 -0.04 3.65 3.76 3gdjA1 SER 78 H -0.03 0.17 -0.20 -0.55 8.46 7.86 3gdjA1 SER 78 HA -0.04 0.04 0.47 -0.75 4.49 4.22 3gdjA1 SER 78 HB2 -0.02 -0.03 0.07 -0.04 3.95 3.93 3gdjA1 SER 78 HB3 -0.01 0.09 0.09 -0.04 3.93 4.05 3gdjA1 ALA 79 H -0.07 0.65 -0.04 -0.55 8.40 8.40 3gdjA1 ALA 79 HA -0.24 -0.00 0.43 -0.75 4.34 3.77 3gdjA1 ALA 79 HB3 -0.20 -0.01 -0.02 -0.04 1.41 1.15 3gdjA1 LEU 80 H -0.08 0.81 -0.20 -0.55 8.37 8.37 3gdjA1 LEU 80 HA -0.06 0.06 0.79 -0.75 4.35 4.38 3gdjA1 LEU 80 HB2 -0.09 0.08 0.14 -0.04 1.64 1.73 3gdjA1 LEU 80 HB3 -0.09 -0.12 0.09 -0.04 1.64 1.48 3gdjA1 LEU 80 HG -0.07 -0.03 -0.19 -0.04 1.64 1.31 3gdjA1 LEU 80 HD13 -0.10 0.01 -0.02 -0.04 0.93 0.79 3gdjA1 LEU 80 HD23 -0.06 -0.00 -0.06 -0.04 0.89 0.72 3gdjA1 SER 81 H -0.05 0.30 -0.30 -0.55 8.46 7.86 3gdjA1 SER 81 HA -0.05 0.24 0.64 -0.75 4.49 4.57 3gdjA1 SER 81 HB2 -0.04 0.11 0.17 -0.04 3.95 4.16 3gdjA1 SER 81 HB3 -0.03 -0.01 0.19 -0.04 3.93 4.03 3gdjA1 ALA 82 H -0.02 0.19 0.11 -0.55 8.40 8.14 3gdjA1 ALA 82 HA 0.00 0.09 0.48 -0.75 4.34 4.16 3gdjA1 ALA 82 HB3 0.01 0.03 0.09 -0.04 1.41 1.50 3gdjA1 LEU 83 H -0.01 0.06 -0.66 -0.55 8.37 7.22 3gdjA1 LEU 83 HA 0.16 0.08 0.38 -0.75 4.35 4.21 3gdjA1 LEU 83 HB2 -0.04 0.06 -0.04 -0.04 1.64 1.58 3gdjA1 LEU 83 HB3 -0.04 0.04 -0.06 -0.04 1.64 1.54 3gdjA1 LEU 83 HG 0.02 -0.03 -0.02 -0.04 1.64 1.57 3gdjA1 LEU 83 HD13 0.01 0.02 -0.03 -0.04 0.93 0.88 3gdjA1 LEU 83 HD23 0.16 0.00 -0.10 -0.04 0.89 0.91 3gdjA1 SER 84 H -0.06 0.36 -0.14 -0.55 8.46 8.08 3gdjA1 SER 84 HA -0.14 0.14 0.55 -0.75 4.49 4.29 3gdjA1 SER 84 HB2 -0.10 0.08 0.22 -0.04 3.95 4.11 3gdjA1 SER 84 HB3 -0.16 -0.11 0.03 -0.04 3.93 3.65 3gdjA1 ASP 85 H -0.08 0.37 -0.15 -0.55 8.40 7.98 3gdjA1 ASP 85 HA -0.41 0.02 0.47 -0.75 4.63 3.95 3gdjA1 ASP 85 HB2 -0.04 0.10 0.13 -0.04 2.71 2.85 3gdjA1 ASP 85 HB3 -0.01 0.10 0.09 -0.04 2.70 2.84 3gdjA1 LEU 86 H 0.02 0.41 -0.19 -0.55 8.37 8.07 3gdjA1 LEU 86 HA 0.00 -0.02 0.37 -0.75 4.35 3.95 3gdjA1 LEU 86 HB2 0.04 0.09 0.16 -0.04 1.64 1.88 3gdjA1 LEU 86 HB3 0.13 0.06 0.21 -0.04 1.64 1.99 3gdjA1 LEU 86 HG -0.18 -0.01 -0.19 -0.04 1.64 1.23 3gdjA1 LEU 86 HD13 -0.01 -0.01 0.01 -0.04 0.93 0.87 3gdjA1 LEU 86 HD23 0.03 -0.01 -0.04 -0.04 0.89 0.84 3gdjA1 HIS 87 H 0.24 0.66 -0.07 -0.55 8.41 8.69 3gdjA1 HIS 87 HA 0.07 -0.02 0.34 -0.75 4.63 4.26 3gdjA1 HIS 87 HB2 0.03 0.22 0.17 -0.04 3.26 3.64 3gdjA1 HIS 87 HB3 0.33 -0.03 0.05 -0.04 3.20 3.51 3gdjA1 HIS 87 HD2 0.18 -0.02 -0.03 -0.04 6.97 7.05 3gdjA1 HIS 87 HE1 0.10 -0.06 -0.02 -0.04 7.75 7.72 3gdjA1 ALA 88 H -0.13 0.33 -0.32 -0.55 8.40 7.74 3gdjA1 ALA 88 HA -0.27 0.13 0.80 -0.75 4.34 4.24 3gdjA1 ALA 88 HB3 -0.69 0.01 0.02 -0.04 1.41 0.71 3gdjA1 HIS 89 H -0.26 0.39 0.19 -0.55 8.41 8.19 3gdjA1 HIS 89 HA 0.01 0.06 0.33 -0.75 4.63 4.28 3gdjA1 HIS 89 HB2 -0.01 0.08 0.15 -0.04 3.26 3.44 3gdjA1 HIS 89 HB3 -0.00 -0.04 0.05 -0.04 3.20 3.16 3gdjA1 HIS 89 HD2 -0.03 0.03 -0.08 -0.04 6.97 6.85 3gdjA1 HIS 89 HE1 -0.02 -0.03 0.03 -0.04 7.75 7.68 3gdjA1 LYS 90 H 0.05 0.28 -0.04 -0.55 8.42 8.15 3gdjA1 LYS 90 HA 0.04 0.13 0.59 -0.75 4.32 4.33 3gdjA1 LYS 90 HB2 0.00 0.10 0.24 -0.04 1.87 2.17 3gdjA1 LYS 90 HB3 -0.00 -0.03 -0.00 -0.04 1.79 1.72 3gdjA1 LYS 90 HG2 0.02 -0.04 -0.01 -0.04 1.46 1.38 3gdjA1 LYS 90 HG3 0.03 0.02 -0.07 -0.04 1.46 1.41 3gdjA1 LYS 90 HD2 0.11 -0.05 -0.08 -0.04 1.69 1.62 3gdjA1 LYS 90 HD3 0.04 -0.05 -0.15 -0.04 1.68 1.48 3gdjA1 LYS 90 HE2 0.10 -0.03 -0.08 -0.04 2.99 2.94 3gdjA1 LYS 90 HE3 0.04 -0.02 -0.05 -0.04 2.99 2.92 3gdjA1 LEU 91 H 0.01 0.60 0.12 -0.55 8.37 8.55 3gdjA1 LEU 91 HA 0.01 0.11 0.53 -0.75 4.35 4.24 3gdjA1 LEU 91 HB2 -0.04 0.01 0.06 -0.04 1.64 1.63 3gdjA1 LEU 91 HB3 -0.01 -0.02 0.05 -0.04 1.64 1.62 3gdjA1 LEU 91 HG -0.11 0.08 -0.08 -0.04 1.64 1.49 3gdjA1 LEU 91 HD13 -0.46 -0.03 -0.13 -0.04 0.93 0.27 3gdjA1 LEU 91 HD23 -0.09 0.00 -0.06 -0.04 0.89 0.69 3gdjA1 ARG 92 H 0.12 0.16 -0.49 -0.55 8.46 7.70 3gdjA1 ARG 92 HA 0.30 0.17 0.30 -0.75 4.34 4.35 3gdjA1 ARG 92 HB2 0.10 0.06 -0.21 -0.04 1.90 1.81 3gdjA1 ARG 92 HB3 0.14 -0.12 0.20 -0.04 1.80 1.98 3gdjA1 ARG 92 HG2 0.10 -0.11 -0.00 -0.04 1.67 1.61 3gdjA1 ARG 92 HG3 0.20 0.12 0.02 -0.04 1.67 1.97 3gdjA1 ARG 92 HD2 0.10 0.20 -0.25 -0.04 3.22 3.22 3gdjA1 ARG 92 HD3 0.06 -0.01 -0.21 -0.04 3.22 3.01 3gdjA1 VAL 93 H 0.26 0.64 -0.01 -0.55 8.24 8.58 3gdjA1 VAL 93 HA 0.15 0.05 0.56 -0.75 4.13 4.13 3gdjA1 VAL 93 HB 0.28 0.05 0.09 -0.04 2.12 2.50 3gdjA1 VAL 93 HG13 -0.67 -0.01 -0.18 -0.04 0.97 0.07 3gdjA1 VAL 93 HG23 -0.22 -0.02 -0.03 -0.04 0.95 0.64 3gdjA1 ASP 94 H 0.28 0.17 0.21 -0.55 8.40 8.51 3gdjA1 ASP 94 HA 0.06 0.14 0.47 -0.75 4.63 4.54 3gdjA1 ASP 94 HB2 0.15 0.14 0.18 -0.04 2.71 3.14 3gdjA1 ASP 94 HB3 0.09 -0.12 0.14 -0.04 2.70 2.76 3gdjA1 PRO 95 HA 0.44 0.12 0.39 -0.51 4.44 4.88 3gdjA1 PRO 95 HB2 0.05 -0.04 0.04 -0.04 2.28 2.29 3gdjA1 PRO 95 HB3 0.10 0.05 0.07 -0.04 2.02 2.21 3gdjA1 PRO 95 HG2 -0.10 0.03 0.09 -0.04 2.03 2.02 3gdjA1 PRO 95 HG3 0.02 0.13 0.12 -0.04 2.03 2.26 3gdjA1 PRO 95 HD2 -0.05 0.03 0.23 -0.04 3.68 3.84 3gdjA1 PRO 95 HD3 -0.14 0.29 0.23 -0.04 3.65 3.99 3gdjA1 VAL 96 H 0.05 0.13 -0.29 -0.55 8.24 7.58 3gdjA1 VAL 96 HA 0.03 0.06 0.35 -0.75 4.13 3.81 3gdjA1 VAL 96 HB 0.01 0.02 0.01 -0.04 2.12 2.11 3gdjA1 VAL 96 HG13 -0.03 0.00 -0.08 -0.04 0.97 0.82 3gdjA1 VAL 96 HG23 0.01 0.01 0.02 -0.04 0.95 0.95 3gdjA1 ASN 97 H -0.04 0.50 -0.31 -0.55 8.53 8.14 3gdjA1 ASN 97 HA -0.13 -0.01 0.27 -0.75 4.76 4.13 3gdjA1 ASN 97 HB2 -0.38 0.21 0.04 -0.04 2.88 2.70 3gdjA1 ASN 97 HB3 -0.27 -0.02 0.03 -0.04 2.79 2.49 3gdjA1 ASN 97 HD21 0.23 0.01 0.00 -0.04 7.03 7.23 3gdjA1 ASN 97 HD22 -0.16 0.05 0.06 -0.04 7.74 7.66 3gdjA1 PHE 98 H 0.04 0.40 -0.28 -0.55 8.34 7.96 3gdjA1 PHE 98 HA -0.02 0.03 0.47 -0.75 4.62 4.35 3gdjA1 PHE 98 HB2 -0.02 0.14 0.06 -0.04 3.15 3.29 3gdjA1 PHE 98 HB3 -0.04 -0.05 0.04 -0.04 3.06 2.97 3gdjA1 PHE 98 HD2 -0.02 0.02 -0.01 -0.04 7.28 7.23 3gdjA1 PHE 98 HE2 -0.03 0.09 -0.17 -0.04 7.38 7.23 3gdjA1 PHE 98 HZ 0.11 0.04 -0.10 -0.04 7.32 7.33 3gdjA1 LYS 99 H 0.08 0.38 -0.14 -0.55 8.42 8.17 3gdjA1 LYS 99 HA 0.05 0.05 0.57 -0.75 4.32 4.23 3gdjA1 LYS 99 HB2 -0.03 0.21 0.14 -0.04 1.87 2.15 3gdjA1 LYS 99 HB3 -0.02 -0.04 0.00 -0.04 1.79 1.70 3gdjA1 LYS 99 HG2 0.03 -0.02 0.01 -0.04 1.46 1.44 3gdjA1 LYS 99 HG3 0.05 0.07 0.04 -0.04 1.46 1.58 3gdjA1 LYS 99 HD2 0.00 0.00 0.01 -0.04 1.69 1.67 3gdjA1 LYS 99 HD3 0.01 -0.02 -0.01 -0.04 1.68 1.62 3gdjA1 LYS 99 HE2 0.02 -0.01 -0.03 -0.04 2.99 2.93 3gdjA1 LYS 99 HE3 0.03 0.03 -0.05 -0.04 2.99 2.96 3gdjA1 LEU 100 H -0.14 0.31 -0.21 -0.55 8.37 7.79 3gdjA1 LEU 100 HA -0.35 0.05 0.43 -0.75 4.35 3.73 3gdjA1 LEU 100 HB2 -0.31 0.12 0.12 -0.04 1.64 1.53 3gdjA1 LEU 100 HB3 -1.18 -0.00 0.05 -0.04 1.64 0.46 3gdjA1 LEU 100 HG -0.28 0.13 -0.00 -0.04 1.64 1.44 3gdjA1 LEU 100 HD13 -0.28 -0.01 -0.04 -0.04 0.93 0.56 3gdjA1 LEU 100 HD23 -0.77 -0.01 -0.06 -0.04 0.89 0.01 3gdjA1 LEU 101 H -0.07 0.52 -0.08 -0.55 8.37 8.19 3gdjA1 LEU 101 HA -0.00 0.06 0.45 -0.75 4.35 4.10 3gdjA1 LEU 101 HB2 -0.04 0.05 0.06 -0.04 1.64 1.66 3gdjA1 LEU 101 HB3 0.01 0.08 0.07 -0.04 1.64 1.75 3gdjA1 LEU 101 HG 0.04 -0.02 -0.21 -0.04 1.64 1.40 3gdjA1 LEU 101 HD13 -0.03 -0.02 -0.10 -0.04 0.93 0.74 3gdjA1 LEU 101 HD23 0.06 0.01 -0.07 -0.04 0.89 0.84 3gdjA1 SER 102 H 0.05 0.46 -0.28 -0.55 8.46 8.14 3gdjA1 SER 102 HA 0.08 0.00 0.40 -0.75 4.49 4.21 3gdjA1 SER 102 HB2 0.08 0.07 0.17 -0.04 3.95 4.23 3gdjA1 SER 102 HB3 0.09 -0.06 -0.02 -0.04 3.93 3.90 3gdjA1 HIS 103 H 0.14 0.61 -0.17 -0.55 8.41 8.44 3gdjA1 HIS 103 HA 0.07 -0.01 0.47 -0.75 4.63 4.40 3gdjA1 HIS 103 HB2 0.04 0.01 0.11 -0.04 3.26 3.39 3gdjA1 HIS 103 HB3 0.03 0.18 0.16 -0.04 3.20 3.52 3gdjA1 HIS 103 HD2 0.10 -0.03 0.02 -0.04 6.97 7.01 3gdjA1 HIS 103 HE1 0.13 0.01 -0.06 -0.04 7.75 7.79 3gdjA1 CYS 104 H 0.05 0.47 -0.24 -0.55 8.50 8.24 3gdjA1 CYS 104 HA -0.20 -0.01 0.40 -0.75 4.58 4.02 3gdjA1 CYS 104 HB2 0.02 0.08 0.17 -0.04 2.97 3.19 3gdjA1 CYS 104 HB3 -0.03 -0.01 0.10 -0.04 2.97 2.99 3gdjA1 LEU 105 H 0.00 0.67 -0.14 -0.55 8.37 8.35 3gdjA1 LEU 105 HA -0.02 -0.01 0.52 -0.75 4.35 4.09 3gdjA1 LEU 105 HB2 0.07 0.18 0.18 -0.04 1.64 2.02 3gdjA1 LEU 105 HB3 0.08 -0.07 -0.03 -0.04 1.64 1.59 3gdjA1 LEU 105 HG 0.04 0.04 -0.01 -0.04 1.64 1.67 3gdjA1 LEU 105 HD13 0.10 -0.01 -0.12 -0.04 0.93 0.86 3gdjA1 LEU 105 HD23 0.09 -0.02 -0.07 -0.04 0.89 0.85 3gdjA1 LEU 106 H -0.01 0.55 -0.15 -0.55 8.37 8.21 3gdjA1 LEU 106 HA -0.04 -0.01 0.47 -0.75 4.35 4.02 3gdjA1 LEU 106 HB2 0.01 0.17 0.16 -0.04 1.64 1.94 3gdjA1 LEU 106 HB3 -0.00 -0.06 -0.02 -0.04 1.64 1.52 3gdjA1 LEU 106 HG 0.14 0.19 0.00 -0.04 1.64 1.93 3gdjA1 LEU 106 HD13 0.28 -0.02 -0.03 -0.04 0.93 1.11 3gdjA1 LEU 106 HD23 0.27 -0.03 -0.11 -0.04 0.89 0.97 3gdjA1 VAL 107 H -0.25 0.57 -0.08 -0.55 8.24 7.93 3gdjA1 VAL 107 HA -0.27 0.01 0.46 -0.75 4.13 3.57 3gdjA1 VAL 107 HB -0.25 0.11 0.16 -0.04 2.12 2.09 3gdjA1 VAL 107 HG13 -0.15 -0.01 -0.13 -0.04 0.97 0.63 3gdjA1 VAL 107 HG23 -0.35 0.02 0.01 -0.04 0.95 0.60 3gdjA1 THR 108 H -0.17 0.53 -0.24 -0.55 8.28 7.85 3gdjA1 THR 108 HA -0.15 0.01 0.35 -0.75 4.39 3.85 3gdjA1 THR 108 HB -0.13 0.12 0.17 -0.04 4.32 4.44 3gdjA1 THR 108 HG23 -0.17 -0.01 -0.05 -0.04 1.22 0.95 3gdjA1 VAL 109 H -0.24 0.59 -0.09 -0.55 8.24 7.94 3gdjA1 VAL 109 HA -0.31 -0.00 0.40 -0.75 4.13 3.46 3gdjA1 VAL 109 HB -0.17 0.09 0.16 -0.04 2.12 2.16 3gdjA1 VAL 109 HG13 0.07 -0.01 -0.16 -0.04 0.97 0.82 3gdjA1 VAL 109 HG23 -0.08 -0.00 -0.01 -0.04 0.95 0.82 3gdjA1 ALA 110 H -0.71 0.64 -0.11 -0.55 8.40 7.68 3gdjA1 ALA 110 HA -0.62 0.02 0.32 -0.75 4.34 3.31 3gdjA1 ALA 110 HB3 -0.84 0.01 0.07 -0.04 1.41 0.61 3gdjA1 ALA 111 H -0.30 0.54 -0.27 -0.55 8.40 7.82 3gdjA1 ALA 111 HA -0.21 0.00 0.42 -0.75 4.34 3.79 3gdjA1 ALA 111 HB3 -0.26 0.01 0.08 -0.04 1.41 1.19 3gdjA1 HIS 112 H -0.23 0.32 -0.37 -0.55 8.41 7.58 3gdjA1 HIS 112 HA -0.28 0.11 0.82 -0.75 4.63 4.53 3gdjA1 HIS 112 HB2 -0.66 0.10 0.09 -0.04 3.26 2.75 3gdjA1 HIS 112 HB3 -0.65 -0.08 0.01 -0.04 3.20 2.43 3gdjA1 HIS 112 HD2 -0.47 0.29 -0.00 -0.04 6.97 6.74 3gdjA1 HIS 112 HE1 -0.02 -0.04 -0.03 -0.04 7.75 7.62 3gdjA1 HIS 113 H -0.12 0.49 -0.10 -0.55 8.41 8.14 3gdjA1 HIS 113 HA 0.02 0.14 0.88 -0.75 4.63 4.91 3gdjA1 HIS 113 HB2 0.02 0.06 0.10 -0.04 3.26 3.41 3gdjA1 HIS 113 HB3 0.05 -0.17 0.09 -0.04 3.20 3.13 3gdjA1 HIS 113 HD2 -0.09 0.02 -0.03 -0.04 6.97 6.83 3gdjA1 HIS 113 HE1 0.14 0.05 -0.08 -0.04 7.75 7.81 3gdjA1 PRO 114 HA 0.05 0.17 0.45 -0.51 4.44 4.60 3gdjA1 PRO 114 HB2 0.01 -0.02 -0.03 -0.04 2.28 2.21 3gdjA1 PRO 114 HB3 -0.03 0.11 0.08 -0.04 2.02 2.15 3gdjA1 PRO 114 HG2 0.00 -0.07 0.05 -0.04 2.03 1.97 3gdjA1 PRO 114 HG3 -0.04 0.08 0.01 -0.04 2.03 2.04 3gdjA1 PRO 114 HD2 -0.01 0.11 -0.01 -0.04 3.68 3.73 3gdjA1 PRO 114 HD3 -0.08 0.24 -0.37 -0.04 3.65 3.40 3gdjA1 GLY 115 H 0.06 0.15 -0.13 -0.55 8.43 7.97 3gdjA1 GLY 115 HA2 0.05 0.11 0.40 -0.51 4.01 4.05 3gdjA1 GLY 115 HA3 0.05 0.02 0.25 -0.51 4.01 3.82 3gdjA1 ASP 116 H 0.13 0.12 -0.36 -0.55 8.40 7.74 3gdjA1 ASP 116 HA 0.05 0.15 0.70 -0.75 4.63 4.78 3gdjA1 ASP 116 HB2 0.08 0.08 -0.01 -0.04 2.71 2.82 3gdjA1 ASP 116 HB3 0.03 -0.03 0.09 -0.04 2.70 2.74 3gdjA1 PHE 117 H 0.22 0.34 -0.34 -0.55 8.34 8.01 3gdjA1 PHE 117 HA 0.02 0.01 0.59 -0.75 4.62 4.49 3gdjA1 PHE 117 HB2 0.01 0.18 0.05 -0.04 3.15 3.35 3gdjA1 PHE 117 HB3 -0.00 0.06 0.21 -0.04 3.06 3.28 3gdjA1 PHE 117 HD2 -0.04 0.01 -0.04 -0.04 7.28 7.18 3gdjA1 PHE 117 HE2 -0.32 -0.02 -0.04 -0.04 7.38 6.97 3gdjA1 PHE 117 HZ -0.62 -0.02 -0.00 -0.04 7.32 6.64 3gdjA1 THR 118 H -0.03 0.36 -0.28 -0.55 8.28 7.79 3gdjA1 THR 118 HA 0.00 0.22 0.47 -0.75 4.39 4.32 3gdjA1 THR 118 HB -0.02 -0.02 0.15 -0.04 4.32 4.38 3gdjA1 THR 118 HG23 0.01 0.06 0.01 -0.04 1.22 1.25 3gdjA1 PRO 119 HA -0.04 0.13 0.53 -0.51 4.44 4.55 3gdjA1 PRO 119 HB2 -0.03 -0.01 0.06 -0.04 2.28 2.26 3gdjA1 PRO 119 HB3 -0.03 0.07 0.10 -0.04 2.02 2.11 3gdjA1 PRO 119 HG2 0.00 0.06 0.10 -0.04 2.03 2.15 3gdjA1 PRO 119 HG3 0.02 0.10 0.10 -0.04 2.03 2.22 3gdjA1 PRO 119 HD2 -0.01 0.06 0.23 -0.04 3.68 3.92 3gdjA1 PRO 119 HD3 0.01 0.23 0.22 -0.04 3.65 4.07 3gdjA1 SER 120 H -0.05 0.14 -0.17 -0.55 8.46 7.84 3gdjA1 SER 120 HA -0.05 0.10 0.46 -0.75 4.49 4.25 3gdjA1 SER 120 HB2 -0.03 0.00 0.06 -0.04 3.95 3.94 3gdjA1 SER 120 HB3 -0.03 0.02 -0.04 -0.04 3.93 3.84 3gdjA1 VAL 121 H -0.10 0.12 -0.20 -0.55 8.24 7.50 3gdjA1 VAL 121 HA -0.04 0.03 0.50 -0.75 4.13 3.86 3gdjA1 VAL 121 HB -0.15 0.06 0.19 -0.04 2.12 2.18 3gdjA1 VAL 121 HG13 -0.02 0.03 -0.05 -0.04 0.97 0.89 3gdjA1 VAL 121 HG23 -0.03 -0.00 0.09 -0.04 0.95 0.96 3gdjA1 HIS 122 H -0.40 0.67 -0.12 -0.55 8.41 8.02 3gdjA1 HIS 122 HA -0.59 0.02 0.42 -0.75 4.63 3.72 3gdjA1 HIS 122 HB2 -0.92 0.16 0.01 -0.04 3.26 2.47 3gdjA1 HIS 122 HB3 -0.27 0.14 0.14 -0.04 3.20 3.17 3gdjA1 HIS 122 HD2 0.09 0.02 -0.03 -0.04 6.97 7.00 3gdjA1 HIS 122 HE1 0.17 -0.02 -0.06 -0.04 7.75 7.81 3gdjA1 ALA 123 H -0.07 0.50 -0.27 -0.55 8.40 8.01 3gdjA1 ALA 123 HA -0.04 0.02 0.34 -0.75 4.34 3.90 3gdjA1 ALA 123 HB3 -0.06 0.03 0.11 -0.04 1.41 1.45 3gdjA1 SER 124 H 0.00 0.49 -0.11 -0.55 8.46 8.29 3gdjA1 SER 124 HA 0.05 -0.02 0.45 -0.75 4.49 4.21 3gdjA1 SER 124 HB2 0.03 0.10 0.10 -0.04 3.95 4.13 3gdjA1 SER 124 HB3 0.04 0.00 0.10 -0.04 3.93 4.03 3gdjA1 LEU 125 H 0.09 0.75 -0.08 -0.55 8.37 8.58 3gdjA1 LEU 125 HA 0.27 -0.00 0.50 -0.75 4.35 4.37 3gdjA1 LEU 125 HB2 0.18 0.16 0.14 -0.04 1.64 2.08 3gdjA1 LEU 125 HB3 0.26 -0.05 -0.03 -0.04 1.64 1.79 3gdjA1 LEU 125 HG 0.10 0.03 -0.01 -0.04 1.64 1.73 3gdjA1 LEU 125 HD13 0.20 -0.01 -0.10 -0.04 0.93 0.98 3gdjA1 LEU 125 HD23 0.20 -0.02 -0.01 -0.04 0.89 1.02 3gdjA1 ASP 126 H 0.18 0.63 -0.14 -0.55 8.40 8.52 3gdjA1 ASP 126 HA 0.17 0.01 0.47 -0.75 4.63 4.53 3gdjA1 ASP 126 HB2 0.23 0.07 0.09 -0.04 2.71 3.05 3gdjA1 ASP 126 HB3 0.10 0.13 0.14 -0.04 2.70 3.03 3gdjA1 LYS 127 H 0.10 0.48 -0.16 -0.55 8.42 8.29 3gdjA1 LYS 127 HA 0.05 0.02 0.42 -0.75 4.32 4.05 3gdjA1 LYS 127 HB2 0.08 0.10 0.17 -0.04 1.87 2.19 3gdjA1 LYS 127 HB3 0.05 -0.05 0.04 -0.04 1.79 1.79 3gdjA1 LYS 127 HG2 0.03 -0.03 0.03 -0.04 1.46 1.44 3gdjA1 LYS 127 HG3 0.04 0.15 0.10 -0.04 1.46 1.72 3gdjA1 LYS 127 HD2 0.02 -0.01 -0.12 -0.04 1.69 1.54 3gdjA1 LYS 127 HD3 0.04 -0.07 -0.00 -0.04 1.68 1.60 3gdjA1 LYS 127 HE2 0.02 -0.03 0.03 -0.04 2.99 2.97 3gdjA1 LYS 127 HE3 0.01 0.03 0.00 -0.04 2.99 3.00 3gdjA1 PHE 128 H 0.25 0.59 -0.07 -0.55 8.34 8.55 3gdjA1 PHE 128 HA 0.02 0.02 0.48 -0.75 4.62 4.38 3gdjA1 PHE 128 HB2 0.05 0.00 0.10 -0.04 3.15 3.26 3gdjA1 PHE 128 HB3 0.10 0.07 0.21 -0.04 3.06 3.41 3gdjA1 PHE 128 HD2 0.08 0.02 -0.03 -0.04 7.28 7.31 3gdjA1 PHE 128 HE2 0.03 0.02 -0.22 -0.04 7.38 7.16 3gdjA1 PHE 128 HZ -0.25 0.09 -0.02 -0.04 7.32 7.10 3gdjA1 LEU 129 H 0.15 0.64 -0.13 -0.55 8.37 8.48 3gdjA1 LEU 129 HA -0.31 -0.01 0.45 -0.75 4.35 3.73 3gdjA1 LEU 129 HB2 0.10 0.14 0.15 -0.04 1.64 1.99 3gdjA1 LEU 129 HB3 0.04 -0.07 0.05 -0.04 1.64 1.62 3gdjA1 LEU 129 HG 0.32 0.01 0.04 -0.04 1.64 1.97 3gdjA1 LEU 129 HD13 0.19 0.01 -0.05 -0.04 0.93 1.04 3gdjA1 LEU 129 HD23 0.11 -0.02 -0.01 -0.04 0.89 0.92 3gdjA1 ALA 130 H 0.01 0.52 -0.22 -0.55 8.40 8.17 3gdjA1 ALA 130 HA -0.02 -0.00 0.49 -0.75 4.34 4.06 3gdjA1 ALA 130 HB3 0.01 0.03 0.09 -0.04 1.41 1.50 3gdjA1 ASN 131 H -0.07 0.55 -0.14 -0.55 8.53 8.32 3gdjA1 ASN 131 HA -0.07 0.02 0.58 -0.75 4.76 4.53 3gdjA1 ASN 131 HB2 -0.09 0.16 0.17 -0.04 2.88 3.08 3gdjA1 ASN 131 HB3 -0.06 -0.05 0.02 -0.04 2.79 2.65 3gdjA1 ASN 131 HD21 -0.01 -0.01 -0.04 -0.04 7.03 6.93 3gdjA1 ASN 131 HD22 -0.03 -0.04 0.03 -0.04 7.74 7.66 3gdjA1 VAL 132 H -0.30 0.46 -0.13 -0.55 8.24 7.73 3gdjA1 VAL 132 HA -0.21 0.03 0.49 -0.75 4.13 3.68 3gdjA1 VAL 132 HB -0.30 0.08 0.15 -0.04 2.12 2.00 3gdjA1 VAL 132 HG13 -0.15 -0.01 -0.13 -0.04 0.97 0.63 3gdjA1 VAL 132 HG23 -0.67 0.05 -0.00 -0.04 0.95 0.29 3gdjA1 SER 133 H -0.14 0.65 -0.11 -0.55 8.46 8.30 3gdjA1 SER 133 HA -0.30 -0.02 0.35 -0.75 4.49 3.77 3gdjA1 SER 133 HB2 -0.07 0.15 0.14 -0.04 3.95 4.14 3gdjA1 SER 133 HB3 -0.06 -0.07 -0.07 -0.04 3.93 3.70 3gdjA1 THR 134 H -0.12 0.56 -0.20 -0.55 8.28 7.97 3gdjA1 THR 134 HA -0.11 -0.00 0.36 -0.75 4.39 3.89 3gdjA1 THR 134 HB -0.09 0.10 0.15 -0.04 4.32 4.44 3gdjA1 THR 134 HG23 -0.05 -0.02 -0.10 -0.04 1.22 1.01 3gdjA1 VAL 135 H -0.15 0.53 -0.19 -0.55 8.24 7.88 3gdjA1 VAL 135 HA -0.12 -0.01 0.44 -0.75 4.13 3.69 3gdjA1 VAL 135 HB -0.15 0.14 0.17 -0.04 2.12 2.23 3gdjA1 VAL 135 HG13 -0.11 -0.02 -0.15 -0.04 0.97 0.65 3gdjA1 VAL 135 HG23 -0.09 0.00 -0.00 -0.04 0.95 0.82 3gdjA1 LEU 136 H -0.30 0.62 -0.12 -0.55 8.37 8.01 3gdjA1 LEU 136 HA -0.28 -0.03 0.40 -0.75 4.35 3.69 3gdjA1 LEU 136 HB2 -0.85 0.07 0.06 -0.04 1.64 0.89 3gdjA1 LEU 136 HB3 -0.58 -0.05 0.02 -0.04 1.64 0.99 3gdjA1 LEU 136 HG -0.27 0.32 0.01 -0.04 1.64 1.66 3gdjA1 LEU 136 HD13 -0.19 -0.03 -0.10 -0.04 0.93 0.57 3gdjA1 LEU 136 HD23 -0.24 -0.02 -0.16 -0.04 0.89 0.43 3gdjA1 THR 137 H -0.35 0.44 -0.35 -0.55 8.28 7.48 3gdjA1 THR 137 HA -0.19 0.16 0.82 -0.75 4.39 4.42 3gdjA1 THR 137 HB 0.14 -0.10 0.14 -0.04 4.32 4.47 3gdjA1 THR 137 HG23 -0.24 0.03 -0.01 -0.04 1.22 0.95 3gdjA1 SER 138 H -0.18 0.44 -0.28 -0.55 8.46 7.90 3gdjA1 SER 138 HA -0.05 0.04 0.20 -0.75 4.49 3.93 3gdjA1 SER 138 HB2 -0.06 -0.08 0.09 -0.04 3.95 3.87 3gdjA1 SER 138 HB3 -0.09 0.11 0.16 -0.04 3.93 4.07 3gdjA1 LYS 139 H -0.23 0.23 -0.26 -0.55 8.42 7.60 3gdjA1 LYS 139 HA -0.06 0.10 0.58 -0.75 4.32 4.18 3gdjA1 LYS 139 HB2 -0.41 0.12 -0.03 -0.04 1.87 1.51 3gdjA1 LYS 139 HB3 -0.38 -0.00 0.06 -0.04 1.79 1.43 3gdjA1 LYS 139 HG2 -0.33 -0.04 -0.10 -0.04 1.46 0.94 3gdjA1 LYS 139 HG3 -0.08 0.01 0.01 -0.04 1.46 1.36 3gdjA1 LYS 139 HD2 -0.13 -0.13 -0.23 -0.04 1.69 1.16 3gdjA1 LYS 139 HD3 -0.17 -0.02 -0.11 -0.04 1.68 1.34 3gdjA1 LYS 139 HE2 -0.06 -0.02 -0.03 -0.04 2.99 2.84 3gdjA1 LYS 139 HE3 -0.04 0.01 -0.07 -0.04 2.99 2.85 3gdjA1 TYR 140 H -0.10 0.44 -0.32 -0.55 8.29 7.75 3gdjA1 TYR 140 HA 0.04 0.11 0.72 -0.75 4.56 4.68 3gdjA1 TYR 140 HB2 0.00 0.19 0.07 -0.04 3.06 3.28 3gdjA1 TYR 140 HB3 0.02 -0.07 0.09 -0.04 2.98 2.98 3gdjA1 TYR 140 HD2 0.04 0.03 0.06 -0.04 7.15 7.23 3gdjA1 TYR 140 HE2 0.11 0.08 -0.00 -0.04 6.85 7.01 3gdjA1 ARG 141 H 0.05 0.38 -0.42 -0.55 8.46 7.92 3gdjA1 ARG 141 HA 0.06 0.17 0.64 -0.75 4.34 4.46 3gdjA1 ARG 141 HB2 0.02 0.13 0.09 -0.04 1.90 2.10 3gdjA1 ARG 141 HB3 0.02 -0.05 0.05 -0.04 1.80 1.78 3gdjA1 ARG 141 HG2 0.04 0.00 -0.07 -0.04 1.67 1.59 3gdjA1 ARG 141 HG3 0.07 -0.01 -0.27 -0.04 1.67 1.43 3gdjA1 ARG 141 HD2 0.01 -0.03 -0.02 -0.04 3.22 3.14 3gdjA1 ARG 141 HD3 0.02 -0.04 -0.05 -0.04 3.22 3.11