============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 24 rings ring int. center anis. iso. HIS 2 0.900 27.754 -14.173 25.487 -99.200 -91.000 HIS 12 0.900 32.608 -21.469 15.039 -99.200 -91.000 TRP 15 1.040 30.852 -21.270 7.514 -99.200 -91.000 TRP6 15 1.020 29.239 -19.717 6.740 -99.200 -91.000 TYR 35 0.840 14.973 -8.554 -0.426 -99.200 -91.000 TRP 37 1.040 16.756 -2.226 -3.174 -99.200 -91.000 TRP6 37 1.020 14.816 -3.344 -2.418 -99.200 -91.000 PHE 41 1.000 24.191 -0.586 -4.424 -99.200 -91.000 PHE 42 1.000 26.086 -6.775 -6.663 -99.200 -91.000 PHE 45 1.000 28.787 -9.039 -10.410 -99.200 -91.000 HIS 63 0.900 30.376 -9.970 -5.011 -99.200 -91.000 PHE 71 1.000 27.530 -12.993 5.691 -99.200 -91.000 HIS 77 0.900 39.296 -13.627 12.671 -99.200 -91.000 TYR 85 0.840 32.746 -8.727 8.445 -99.200 -91.000 HIS 92 0.900 30.672 -4.012 0.968 -99.200 -91.000 HIS 97 0.900 29.003 6.739 -1.593 -99.200 -91.000 PHE 103 1.000 26.147 -3.005 4.257 -99.200 -91.000 HIS 117 0.900 21.836 -25.267 0.155 -99.200 -91.000 PHE 118 1.000 23.150 -27.117 6.205 -99.200 -91.000 PHE 122 1.000 19.043 -22.059 9.740 -99.200 -91.000 TYR 130 0.840 24.492 -19.980 11.149 -99.200 -91.000 HIS 143 0.900 32.857 1.547 13.098 -99.200 -91.000 TYR 145 0.840 26.807 3.927 5.230 -99.200 -91.000 HIS 146 0.900 27.620 6.160 14.277 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3gdjB1 VAL 1 HA 0.03 -0.09 0.18 -0.75 4.13 3.49 3gdjB1 VAL 1 HB -0.01 -0.08 -0.13 -0.04 2.12 1.85 3gdjB1 VAL 1 HG13 0.01 0.01 0.03 -0.04 0.97 0.98 3gdjB1 VAL 1 HG23 -0.01 0.01 -0.03 -0.04 0.95 0.88 3gdjB1 HIS 2 H 0.07 0.13 0.03 -0.55 8.41 8.09 3gdjB1 HIS 2 HA -0.02 0.24 0.85 -0.75 4.63 4.95 3gdjB1 HIS 2 HB2 -0.01 0.08 -0.02 -0.04 3.26 3.28 3gdjB1 HIS 2 HB3 -0.01 -0.05 0.12 -0.04 3.20 3.22 3gdjB1 HIS 2 HD2 -0.01 0.06 0.01 -0.04 6.97 6.98 3gdjB1 HIS 2 HE1 -0.01 -0.07 -0.09 -0.04 7.75 7.53 3gdjB1 LEU 3 H -0.18 0.26 -0.02 -0.55 8.37 7.88 3gdjB1 LEU 3 HA -0.22 0.10 0.87 -0.75 4.35 4.35 3gdjB1 LEU 3 HB2 -0.15 0.04 0.06 -0.04 1.64 1.55 3gdjB1 LEU 3 HB3 -0.16 -0.07 -0.03 -0.04 1.64 1.33 3gdjB1 LEU 3 HG -0.12 0.01 -0.17 -0.04 1.64 1.32 3gdjB1 LEU 3 HD13 -0.20 0.02 -0.10 -0.04 0.93 0.60 3gdjB1 LEU 3 HD23 -0.14 0.04 0.03 -0.04 0.89 0.78 3gdjB1 SER 4 H -0.21 0.12 0.13 -0.55 8.46 7.95 3gdjB1 SER 4 HA -0.19 0.19 0.55 -0.75 4.49 4.28 3gdjB1 SER 4 HB2 -0.05 0.01 0.16 -0.04 3.95 4.04 3gdjB1 SER 4 HB3 -0.08 0.14 0.14 -0.04 3.93 4.09 3gdjB1 GLY 5 H -0.03 0.20 0.17 -0.55 8.43 8.22 3gdjB1 GLY 5 HA2 -0.03 0.14 0.43 -0.51 4.01 4.05 3gdjB1 GLY 5 HA3 -0.02 0.10 0.35 -0.51 4.01 3.93 3gdjB1 ASP 6 H -0.03 0.09 -0.11 -0.55 8.40 7.81 3gdjB1 ASP 6 HA -0.02 0.12 0.43 -0.75 4.63 4.40 3gdjB1 ASP 6 HB2 -0.03 -0.05 0.05 -0.04 2.71 2.64 3gdjB1 ASP 6 HB3 -0.02 0.06 -0.03 -0.04 2.70 2.67 3gdjB1 GLU 7 H -0.07 0.04 -0.36 -0.55 8.60 7.67 3gdjB1 GLU 7 HA -0.07 0.07 0.46 -0.75 4.29 3.99 3gdjB1 GLU 7 HB2 -0.12 -0.02 0.16 -0.04 2.09 2.07 3gdjB1 GLU 7 HB3 -0.13 0.07 -0.01 -0.04 1.99 1.88 3gdjB1 GLU 7 HG2 -0.08 0.05 0.06 -0.04 2.34 2.33 3gdjB1 GLU 7 HG3 -0.07 -0.05 0.03 -0.04 2.34 2.21 3gdjB1 LYS 8 H -0.08 0.64 -0.10 -0.55 8.42 8.33 3gdjB1 LYS 8 HA -0.14 0.03 0.45 -0.75 4.32 3.91 3gdjB1 LYS 8 HB2 -0.00 0.11 0.13 -0.04 1.87 2.06 3gdjB1 LYS 8 HB3 0.11 0.00 -0.01 -0.04 1.79 1.85 3gdjB1 LYS 8 HG2 -0.05 -0.02 0.01 -0.04 1.46 1.36 3gdjB1 LYS 8 HG3 -0.09 0.08 -0.12 -0.04 1.46 1.29 3gdjB1 LYS 8 HD2 -0.02 -0.05 -0.06 -0.04 1.69 1.53 3gdjB1 LYS 8 HD3 0.02 -0.00 -0.01 -0.04 1.68 1.64 3gdjB1 LYS 8 HE2 -0.04 -0.05 -0.01 -0.04 2.99 2.85 3gdjB1 LYS 8 HE3 -0.08 0.28 -0.02 -0.04 2.99 3.13 3gdjB1 ASN 9 H 0.00 0.45 -0.22 -0.55 8.53 8.22 3gdjB1 ASN 9 HA 0.08 0.05 0.46 -0.75 4.76 4.60 3gdjB1 ASN 9 HB2 0.00 0.07 0.14 -0.04 2.88 3.05 3gdjB1 ASN 9 HB3 0.02 -0.02 0.01 -0.04 2.79 2.76 3gdjB1 ASN 9 HD21 -0.00 -0.04 -0.06 -0.04 7.03 6.89 3gdjB1 ASN 9 HD22 0.00 -0.04 -0.04 -0.04 7.74 7.63 3gdjB1 ALA 10 H -0.02 0.50 -0.08 -0.55 8.40 8.25 3gdjB1 ALA 10 HA 0.01 0.03 0.47 -0.75 4.34 4.10 3gdjB1 ALA 10 HB3 -0.02 0.01 0.13 -0.04 1.41 1.49 3gdjB1 VAL 11 H -0.11 0.55 -0.17 -0.55 8.24 7.96 3gdjB1 VAL 11 HA -0.01 0.02 0.42 -0.75 4.13 3.81 3gdjB1 VAL 11 HB -0.41 0.08 0.15 -0.04 2.12 1.90 3gdjB1 VAL 11 HG13 -0.73 -0.00 -0.13 -0.04 0.97 0.07 3gdjB1 VAL 11 HG23 -0.49 0.03 -0.06 -0.04 0.95 0.39 3gdjB1 HIS 12 H -0.13 0.60 0.01 -0.55 8.41 8.34 3gdjB1 HIS 12 HA 0.09 0.03 0.52 -0.75 4.63 4.51 3gdjB1 HIS 12 HB2 -0.00 0.07 0.14 -0.04 3.26 3.43 3gdjB1 HIS 12 HB3 0.03 -0.03 0.02 -0.04 3.20 3.18 3gdjB1 HIS 12 HD2 -0.08 -0.03 -0.04 -0.04 6.97 6.77 3gdjB1 HIS 12 HE1 -0.10 -0.06 0.04 -0.04 7.75 7.58 3gdjB1 GLY 13 H 0.11 0.57 -0.20 -0.55 8.43 8.36 3gdjB1 GLY 13 HA2 0.09 0.01 0.44 -0.51 4.01 4.04 3gdjB1 GLY 13 HA3 0.06 0.08 0.30 -0.51 4.01 3.94 3gdjB1 LEU 14 H 0.10 0.46 -0.20 -0.55 8.37 8.18 3gdjB1 LEU 14 HA -0.15 0.04 0.47 -0.75 4.35 3.95 3gdjB1 LEU 14 HB2 0.06 0.15 0.16 -0.04 1.64 1.97 3gdjB1 LEU 14 HB3 0.24 0.07 0.11 -0.04 1.64 2.02 3gdjB1 LEU 14 HG -0.05 -0.03 -0.04 -0.04 1.64 1.48 3gdjB1 LEU 14 HD13 -0.38 -0.02 -0.12 -0.04 0.93 0.37 3gdjB1 LEU 14 HD23 -0.96 -0.01 -0.01 -0.04 0.89 -0.14 3gdjB1 TRP 15 H 0.34 0.42 -0.22 -0.55 7.97 7.95 3gdjB1 TRP 15 HA 0.06 -0.02 0.36 -0.75 4.62 4.26 3gdjB1 TRP 15 HB2 0.13 0.10 0.11 -0.04 3.23 3.53 3gdjB1 TRP 15 HB3 0.09 0.08 0.09 -0.04 3.23 3.45 3gdjB1 TRP 15 HD1 0.09 0.04 -0.16 -0.04 7.22 7.14 3gdjB1 TRP 15 HE1 0.08 -0.02 -0.02 -0.04 10.20 10.20 3gdjB1 TRP 15 HE3 0.23 0.02 -0.04 -0.04 7.59 7.75 3gdjB1 TRP 15 HZ2 0.12 0.23 0.00 -0.04 7.44 7.75 3gdjB1 TRP 15 HZ3 0.01 -0.02 -0.06 -0.04 7.13 7.02 3gdjB1 TRP 15 HH2 0.01 -0.03 -0.03 -0.04 7.19 7.10 3gdjB1 SER 16 H 0.22 0.48 -0.16 -0.55 8.46 8.46 3gdjB1 SER 16 HA 0.12 0.02 0.52 -0.75 4.49 4.40 3gdjB1 SER 16 HB2 0.14 0.07 0.14 -0.04 3.95 4.26 3gdjB1 SER 16 HB3 0.09 0.09 0.04 -0.04 3.93 4.11 3gdjB1 LYS 17 H 0.05 0.23 -0.58 -0.55 8.42 7.57 3gdjB1 LYS 17 HA 0.06 0.10 0.68 -0.75 4.32 4.41 3gdjB1 LYS 17 HB2 0.12 0.20 0.10 -0.04 1.87 2.25 3gdjB1 LYS 17 HB3 0.31 -0.09 0.03 -0.04 1.79 2.01 3gdjB1 LYS 17 HG2 0.08 -0.04 -0.06 -0.04 1.46 1.40 3gdjB1 LYS 17 HG3 0.06 0.20 0.02 -0.04 1.46 1.70 3gdjB1 LYS 17 HD2 0.11 -0.01 0.00 -0.04 1.69 1.76 3gdjB1 LYS 17 HD3 0.18 -0.04 0.00 -0.04 1.68 1.78 3gdjB1 LYS 17 HE2 0.06 -0.02 -0.02 -0.04 2.99 2.97 3gdjB1 LYS 17 HE3 0.05 0.03 -0.02 -0.04 2.99 3.01 3gdjB1 VAL 18 H -0.09 0.20 -0.08 -0.55 8.24 7.72 3gdjB1 VAL 18 HA 0.00 -0.02 0.34 -0.75 4.13 3.70 3gdjB1 VAL 18 HB -0.36 -0.09 0.03 -0.04 2.12 1.66 3gdjB1 VAL 18 HG13 -0.32 0.01 0.05 -0.04 0.97 0.67 3gdjB1 VAL 18 HG23 -0.95 0.01 -0.17 -0.04 0.95 -0.20 3gdjB1 LYS 19 H -0.23 0.11 0.16 -0.55 8.42 7.91 3gdjB1 LYS 19 HA -0.11 0.19 0.81 -0.75 4.32 4.46 3gdjB1 LYS 19 HB2 -0.12 -0.00 0.22 -0.04 1.87 1.93 3gdjB1 LYS 19 HB3 -0.08 -0.10 0.10 -0.04 1.79 1.66 3gdjB1 LYS 19 HG2 -0.05 0.01 0.06 -0.04 1.46 1.43 3gdjB1 LYS 19 HG3 -0.07 0.19 0.03 -0.04 1.46 1.57 3gdjB1 LYS 19 HD2 -0.04 0.02 0.05 -0.04 1.69 1.67 3gdjB1 LYS 19 HD3 -0.04 -0.05 0.03 -0.04 1.68 1.58 3gdjB1 LYS 19 HE2 -0.03 -0.01 0.02 -0.04 2.99 2.93 3gdjB1 LYS 19 HE3 -0.03 0.08 0.02 -0.04 2.99 3.02 3gdjB1 VAL 20 H -0.11 0.36 0.17 -0.55 8.24 8.11 3gdjB1 VAL 20 HA -0.18 0.02 0.16 -0.75 4.13 3.38 3gdjB1 VAL 20 HB -0.03 0.01 -0.03 -0.04 2.12 2.03 3gdjB1 VAL 20 HG13 -0.08 0.04 -0.00 -0.04 0.97 0.89 3gdjB1 VAL 20 HG23 -0.04 0.03 0.11 -0.04 0.95 1.01 3gdjB1 ASP 21 H -0.06 0.12 -0.16 -0.55 8.40 7.76 3gdjB1 ASP 21 HA -0.02 0.14 0.62 -0.75 4.63 4.61 3gdjB1 ASP 21 HB2 -0.03 -0.01 0.04 -0.04 2.71 2.67 3gdjB1 ASP 21 HB3 -0.02 0.04 0.08 -0.04 2.70 2.76 3gdjB1 GLU 22 H -0.09 0.42 -0.28 -0.55 8.60 8.10 3gdjB1 GLU 22 HA -0.04 0.23 0.89 -0.75 4.29 4.62 3gdjB1 GLU 22 HB2 -0.08 0.05 0.13 -0.04 2.09 2.15 3gdjB1 GLU 22 HB3 -0.00 0.02 -0.04 -0.04 1.99 1.93 3gdjB1 GLU 22 HG2 -0.02 0.06 -0.08 -0.04 2.34 2.26 3gdjB1 GLU 22 HG3 -0.04 -0.10 -0.18 -0.04 2.34 1.99 3gdjB1 VAL 23 H -0.18 0.53 0.17 -0.55 8.24 8.20 3gdjB1 VAL 23 HA -0.22 0.09 0.33 -0.75 4.13 3.58 3gdjB1 VAL 23 HB -0.32 0.02 0.01 -0.04 2.12 1.79 3gdjB1 VAL 23 HG13 -0.31 0.01 -0.15 -0.04 0.97 0.49 3gdjB1 VAL 23 HG23 -0.69 0.03 0.06 -0.04 0.95 0.31 3gdjB1 GLY 24 H -0.11 0.21 -0.10 -0.55 8.43 7.89 3gdjB1 GLY 24 HA2 -0.02 0.07 0.47 -0.51 4.01 4.01 3gdjB1 GLY 24 HA3 -0.01 0.21 0.09 -0.51 4.01 3.80 3gdjB1 GLY 25 H -0.03 0.16 -0.42 -0.55 8.43 7.60 3gdjB1 GLY 25 HA2 0.01 0.10 0.51 -0.51 4.01 4.12 3gdjB1 GLY 25 HA3 -0.00 0.13 0.24 -0.51 4.01 3.87 3gdjB1 GLU 26 H -0.03 0.57 -0.11 -0.55 8.60 8.48 3gdjB1 GLU 26 HA -0.01 0.05 0.54 -0.75 4.29 4.11 3gdjB1 GLU 26 HB2 0.01 0.08 0.11 -0.04 2.09 2.24 3gdjB1 GLU 26 HB3 -0.01 0.05 0.10 -0.04 1.99 2.08 3gdjB1 GLU 26 HG2 -0.01 -0.05 -0.08 -0.04 2.34 2.17 3gdjB1 GLU 26 HG3 -0.01 -0.01 0.04 -0.04 2.34 2.33 3gdjB1 ALA 27 H -0.04 0.53 -0.18 -0.55 8.40 8.17 3gdjB1 ALA 27 HA -0.02 0.04 0.44 -0.75 4.34 4.04 3gdjB1 ALA 27 HB3 -0.03 0.01 0.05 -0.04 1.41 1.39 3gdjB1 LEU 28 H 0.00 0.63 -0.03 -0.55 8.37 8.42 3gdjB1 LEU 28 HA 0.00 0.02 0.53 -0.75 4.35 4.14 3gdjB1 LEU 28 HB2 0.02 0.01 0.13 -0.04 1.64 1.75 3gdjB1 LEU 28 HB3 0.00 0.09 0.16 -0.04 1.64 1.85 3gdjB1 LEU 28 HG -0.19 -0.02 -0.15 -0.04 1.64 1.25 3gdjB1 LEU 28 HD13 -0.10 -0.01 -0.03 -0.04 0.93 0.74 3gdjB1 LEU 28 HD23 0.11 0.02 -0.05 -0.04 0.89 0.93 3gdjB1 GLY 29 H -0.02 0.54 -0.24 -0.55 8.43 8.17 3gdjB1 GLY 29 HA2 -0.04 0.00 0.25 -0.51 4.01 3.71 3gdjB1 GLY 29 HA3 -0.02 0.12 0.22 -0.51 4.01 3.81 3gdjB1 ARG 30 H -0.02 0.69 -0.08 -0.55 8.46 8.50 3gdjB1 ARG 30 HA -0.05 -0.02 0.48 -0.75 4.34 3.99 3gdjB1 ARG 30 HB2 -0.02 0.12 0.13 -0.04 1.90 2.10 3gdjB1 ARG 30 HB3 -0.03 -0.05 -0.04 -0.04 1.80 1.63 3gdjB1 ARG 30 HG2 -0.04 -0.07 0.03 -0.04 1.67 1.55 3gdjB1 ARG 30 HG3 -0.03 0.05 0.07 -0.04 1.67 1.71 3gdjB1 ARG 30 HD2 -0.02 0.04 -0.06 -0.04 3.22 3.14 3gdjB1 ARG 30 HD3 -0.03 -0.04 -0.03 -0.04 3.22 3.08 3gdjB1 LEU 31 H 0.01 0.50 -0.27 -0.55 8.37 8.06 3gdjB1 LEU 31 HA 0.17 -0.04 0.40 -0.75 4.35 4.13 3gdjB1 LEU 31 HB2 0.08 0.00 0.11 -0.04 1.64 1.80 3gdjB1 LEU 31 HB3 0.02 0.22 0.16 -0.04 1.64 2.00 3gdjB1 LEU 31 HG 0.04 -0.02 -0.20 -0.04 1.64 1.42 3gdjB1 LEU 31 HD13 0.04 -0.03 -0.07 -0.04 0.93 0.83 3gdjB1 LEU 31 HD23 0.08 -0.00 -0.05 -0.04 0.89 0.88 3gdjB1 LEU 32 H -0.06 0.51 -0.22 -0.55 8.37 8.06 3gdjB1 LEU 32 HA -0.08 -0.01 0.27 -0.75 4.35 3.78 3gdjB1 LEU 32 HB2 -0.08 0.15 0.08 -0.04 1.64 1.75 3gdjB1 LEU 32 HB3 -0.07 -0.03 -0.04 -0.04 1.64 1.46 3gdjB1 LEU 32 HG -0.18 0.10 -0.03 -0.04 1.64 1.49 3gdjB1 LEU 32 HD13 -0.30 -0.02 -0.13 -0.04 0.93 0.44 3gdjB1 LEU 32 HD23 -0.18 -0.03 -0.20 -0.04 0.89 0.43 3gdjB1 VAL 33 H -0.08 0.41 -0.18 -0.55 8.24 7.85 3gdjB1 VAL 33 HA -0.07 0.15 0.63 -0.75 4.13 4.08 3gdjB1 VAL 33 HB -0.05 -0.11 -0.01 -0.04 2.12 1.90 3gdjB1 VAL 33 HG13 -0.04 0.08 -0.04 -0.04 0.97 0.92 3gdjB1 VAL 33 HG23 -0.08 -0.01 -0.11 -0.04 0.95 0.72 3gdjB1 VAL 34 H -0.19 0.68 -0.05 -0.55 8.24 8.13 3gdjB1 VAL 34 HA -0.27 0.04 0.51 -0.75 4.13 3.66 3gdjB1 VAL 34 HB -0.59 0.05 0.08 -0.04 2.12 1.62 3gdjB1 VAL 34 HG13 -0.80 -0.03 -0.04 -0.04 0.97 0.06 3gdjB1 VAL 34 HG23 -0.18 -0.00 0.01 -0.04 0.95 0.74 3gdjB1 TYR 35 H -0.26 0.71 -0.12 -0.55 8.29 8.06 3gdjB1 TYR 35 HA -0.53 0.19 0.95 -0.75 4.56 4.41 3gdjB1 TYR 35 HB2 -0.77 0.02 0.22 -0.04 3.06 2.49 3gdjB1 TYR 35 HB3 -2.16 -0.10 0.10 -0.04 2.98 0.77 3gdjB1 TYR 35 HD2 -0.04 0.05 0.03 -0.04 7.15 7.15 3gdjB1 TYR 35 HE2 0.05 -0.00 -0.05 -0.04 6.85 6.80 3gdjB1 PRO 36 HA -0.08 0.29 0.18 -0.51 4.44 4.33 3gdjB1 PRO 36 HB2 0.11 -0.04 -0.03 -0.04 2.28 2.28 3gdjB1 PRO 36 HB3 0.02 0.06 0.09 -0.04 2.02 2.15 3gdjB1 PRO 36 HG2 0.07 -0.02 0.04 -0.04 2.03 2.07 3gdjB1 PRO 36 HG3 -0.03 0.21 -0.02 -0.04 2.03 2.15 3gdjB1 PRO 36 HD2 0.17 -0.00 0.11 -0.04 3.68 3.91 3gdjB1 PRO 36 HD3 -0.10 0.44 -0.18 -0.04 3.65 3.77 3gdjB1 TRP 37 H -0.02 0.11 -0.37 -0.55 7.97 7.14 3gdjB1 TRP 37 HA 0.03 0.10 0.51 -0.75 4.62 4.51 3gdjB1 TRP 37 HB2 0.03 0.02 0.08 -0.04 3.23 3.32 3gdjB1 TRP 37 HB3 0.05 0.01 0.07 -0.04 3.23 3.31 3gdjB1 TRP 37 HD1 0.15 0.01 -0.23 -0.04 7.22 7.10 3gdjB1 TRP 37 HE1 0.05 -0.05 -0.04 -0.04 10.20 10.12 3gdjB1 TRP 37 HE3 0.09 0.00 -0.02 -0.04 7.59 7.62 3gdjB1 TRP 37 HZ2 -0.08 -0.04 -0.03 -0.04 7.44 7.25 3gdjB1 TRP 37 HZ3 0.16 0.06 0.04 -0.04 7.13 7.34 3gdjB1 TRP 37 HH2 0.23 0.02 0.00 -0.04 7.19 7.40 3gdjB1 THR 38 H -0.61 0.51 -0.05 -0.55 8.28 7.58 3gdjB1 THR 38 HA 0.37 0.03 0.43 -0.75 4.39 4.47 3gdjB1 THR 38 HB 0.23 -0.04 0.02 -0.04 4.32 4.48 3gdjB1 THR 38 HG23 -0.33 -0.01 0.04 -0.04 1.22 0.88 3gdjB1 ARG 39 H 0.04 0.35 -0.45 -0.55 8.46 7.85 3gdjB1 ARG 39 HA 0.20 0.01 0.32 -0.75 4.34 4.13 3gdjB1 ARG 39 HB2 0.05 0.17 0.05 -0.04 1.90 2.13 3gdjB1 ARG 39 HB3 0.06 -0.06 -0.03 -0.04 1.80 1.72 3gdjB1 ARG 39 HG2 0.01 -0.07 0.00 -0.04 1.67 1.57 3gdjB1 ARG 39 HG3 -0.00 -0.00 0.04 -0.04 1.67 1.67 3gdjB1 ARG 39 HD2 0.02 0.00 0.05 -0.04 3.22 3.25 3gdjB1 ARG 39 HD3 0.02 -0.04 -0.04 -0.04 3.22 3.11 3gdjB1 ARG 40 H 0.03 0.40 -0.40 -0.55 8.46 7.95 3gdjB1 ARG 40 HA -0.09 -0.01 0.43 -0.75 4.34 3.92 3gdjB1 ARG 40 HB2 -0.10 -0.00 0.17 -0.04 1.90 1.93 3gdjB1 ARG 40 HB3 -0.47 0.07 0.10 -0.04 1.80 1.46 3gdjB1 ARG 40 HG2 -0.58 0.03 -0.15 -0.04 1.67 0.93 3gdjB1 ARG 40 HG3 -0.20 -0.06 0.08 -0.04 1.67 1.45 3gdjB1 ARG 40 HD2 -0.11 -0.05 0.04 -0.04 3.22 3.06 3gdjB1 ARG 40 HD3 -0.29 0.01 0.02 -0.04 3.22 2.92 3gdjB1 PHE 41 H 0.05 0.49 -0.34 -0.55 8.34 7.99 3gdjB1 PHE 41 HA -0.20 0.14 0.52 -0.75 4.62 4.31 3gdjB1 PHE 41 HB2 -0.67 0.08 0.06 -0.04 3.15 2.58 3gdjB1 PHE 41 HB3 -0.59 -0.04 0.12 -0.04 3.06 2.51 3gdjB1 PHE 41 HD2 -0.02 0.09 0.06 -0.04 7.28 7.36 3gdjB1 PHE 41 HE2 0.12 0.13 -0.09 -0.04 7.38 7.49 3gdjB1 PHE 41 HZ 0.08 -0.04 0.08 -0.04 7.32 7.40 3gdjB1 PHE 42 H 0.04 0.57 -0.40 -0.55 8.34 8.00 3gdjB1 PHE 42 HA -0.30 0.16 0.87 -0.75 4.62 4.60 3gdjB1 PHE 42 HB2 -0.28 0.08 0.06 -0.04 3.15 2.96 3gdjB1 PHE 42 HB3 -1.21 -0.09 0.10 -0.04 3.06 1.82 3gdjB1 PHE 42 HD2 -0.78 0.04 -0.08 -0.04 7.28 6.42 3gdjB1 PHE 42 HE2 -0.13 -0.01 -0.08 -0.04 7.38 7.13 3gdjB1 PHE 42 HZ 0.08 -0.02 -0.08 -0.04 7.32 7.26 3gdjB1 GLU 43 H 0.01 0.27 -0.15 -0.55 8.60 8.18 3gdjB1 GLU 43 HA 0.08 0.15 0.25 -0.75 4.29 4.02 3gdjB1 GLU 43 HB2 0.02 0.02 0.09 -0.04 2.09 2.18 3gdjB1 GLU 43 HB3 0.04 -0.03 0.07 -0.04 1.99 2.02 3gdjB1 GLU 43 HG2 0.02 -0.03 -0.01 -0.04 2.34 2.28 3gdjB1 GLU 43 HG3 -0.01 0.14 0.00 -0.04 2.34 2.44 3gdjB1 SER 44 H 0.17 0.11 -0.24 -0.55 8.46 7.96 3gdjB1 SER 44 HA 0.11 0.13 0.66 -0.75 4.49 4.64 3gdjB1 SER 44 HB2 0.09 0.00 0.11 -0.04 3.95 4.11 3gdjB1 SER 44 HB3 0.11 0.01 0.05 -0.04 3.93 4.06 3gdjB1 PHE 45 H 0.47 0.50 -0.39 -0.55 8.34 8.37 3gdjB1 PHE 45 HA 0.05 0.00 0.47 -0.75 4.62 4.39 3gdjB1 PHE 45 HB2 0.11 0.38 0.05 -0.04 3.15 3.65 3gdjB1 PHE 45 HB3 0.04 -0.08 0.01 -0.04 3.06 2.99 3gdjB1 PHE 45 HD2 0.05 -0.11 -0.19 -0.04 7.28 6.98 3gdjB1 PHE 45 HE2 0.05 0.01 -0.12 -0.04 7.38 7.28 3gdjB1 PHE 45 HZ -0.14 -0.00 -0.06 -0.04 7.32 7.08 3gdjB1 GLY 46 H 0.16 0.18 -0.58 -0.55 8.43 7.64 3gdjB1 GLY 46 HA2 0.07 0.04 0.22 -0.51 4.01 3.83 3gdjB1 GLY 46 HA3 0.06 -0.01 0.40 -0.51 4.01 3.96 3gdjB1 ASP 47 H 0.05 0.10 0.16 -0.55 8.40 8.16 3gdjB1 ASP 47 HA 0.04 -0.02 0.35 -0.75 4.63 4.24 3gdjB1 ASP 47 HB2 0.03 0.02 0.14 -0.04 2.71 2.86 3gdjB1 ASP 47 HB3 0.03 0.07 0.13 -0.04 2.70 2.89 3gdjB1 LEU 48 H 0.04 0.11 0.18 -0.55 8.37 8.15 3gdjB1 LEU 48 HA 0.02 0.11 0.45 -0.75 4.35 4.18 3gdjB1 LEU 48 HB2 0.04 0.03 -0.00 -0.04 1.64 1.66 3gdjB1 LEU 48 HB3 0.01 -0.00 0.12 -0.04 1.64 1.73 3gdjB1 LEU 48 HG 0.09 0.14 -0.70 -0.04 1.64 1.12 3gdjB1 LEU 48 HD13 0.07 -0.01 -0.11 -0.04 0.93 0.85 3gdjB1 LEU 48 HD23 0.03 -0.02 -0.02 -0.04 0.89 0.83 3gdjB1 SER 49 H 0.02 0.02 0.07 -0.55 8.46 8.02 3gdjB1 SER 49 HA 0.01 0.19 0.38 -0.75 4.49 4.32 3gdjB1 SER 49 HB2 0.01 0.05 0.07 -0.04 3.95 4.03 3gdjB1 SER 49 HB3 0.02 0.02 0.09 -0.04 3.93 4.02 3gdjB1 THR 50 H 0.00 0.02 -0.13 -0.55 8.28 7.63 3gdjB1 THR 50 HA -0.01 0.34 0.88 -0.75 4.39 4.84 3gdjB1 THR 50 HB -0.01 -0.07 0.13 -0.04 4.32 4.33 3gdjB1 THR 50 HG23 -0.00 0.04 -0.13 -0.04 1.22 1.08 3gdjB1 ALA 51 H -0.02 0.21 0.13 -0.55 8.40 8.18 3gdjB1 ALA 51 HA -0.02 0.17 0.42 -0.75 4.34 4.15 3gdjB1 ALA 51 HB3 -0.03 0.04 0.07 -0.04 1.41 1.45 3gdjB1 ASP 52 H -0.01 0.07 -0.11 -0.55 8.40 7.81 3gdjB1 ASP 52 HA -0.01 0.13 0.35 -0.75 4.63 4.35 3gdjB1 ASP 52 HB2 -0.01 0.02 0.05 -0.04 2.71 2.73 3gdjB1 ASP 52 HB3 -0.01 -0.05 -0.00 -0.04 2.70 2.60 3gdjB1 ALA 53 H -0.00 -0.04 -0.41 -0.55 8.40 7.40 3gdjB1 ALA 53 HA 0.01 0.11 0.32 -0.75 4.34 4.02 3gdjB1 ALA 53 HB3 0.01 0.01 -0.10 -0.04 1.41 1.29 3gdjB1 VAL 54 H -0.00 0.43 -0.17 -0.55 8.24 7.95 3gdjB1 VAL 54 HA 0.02 0.10 0.41 -0.75 4.13 3.90 3gdjB1 VAL 54 HB -0.02 0.03 0.06 -0.04 2.12 2.14 3gdjB1 VAL 54 HG13 -0.03 0.02 -0.03 -0.04 0.97 0.89 3gdjB1 VAL 54 HG23 -0.01 0.07 -0.06 -0.04 0.95 0.90 3gdjB1 MET 55 H -0.01 0.48 -0.26 -0.55 8.47 8.14 3gdjB1 MET 55 HA -0.01 0.07 0.34 -0.75 4.52 4.17 3gdjB1 MET 55 HB2 -0.02 0.03 0.03 -0.04 2.15 2.16 3gdjB1 MET 55 HB3 -0.02 -0.05 0.09 -0.04 2.03 2.01 3gdjB1 MET 55 HG2 -0.02 0.21 0.05 -0.04 2.63 2.83 3gdjB1 MET 55 HG3 -0.02 -0.07 -0.04 -0.04 2.56 2.39 3gdjB1 MET 55 HE3 -0.02 0.01 0.02 -0.04 2.10 2.07 3gdjB1 ASN 56 H -0.00 0.31 -0.53 -0.55 8.53 7.76 3gdjB1 ASN 56 HA -0.00 0.12 0.73 -0.75 4.76 4.86 3gdjB1 ASN 56 HB2 -0.00 0.15 0.11 -0.04 2.88 3.10 3gdjB1 ASN 56 HB3 -0.00 -0.08 0.20 -0.04 2.79 2.87 3gdjB1 ASN 56 HD21 -0.01 -0.05 -0.02 -0.04 7.03 6.91 3gdjB1 ASN 56 HD22 -0.01 -0.02 0.06 -0.04 7.74 7.73 3gdjB1 ASN 57 H 0.01 0.31 -0.24 -0.55 8.53 8.05 3gdjB1 ASN 57 HA 0.01 0.16 0.84 -0.75 4.76 5.02 3gdjB1 ASN 57 HB2 0.03 0.36 0.15 -0.04 2.88 3.38 3gdjB1 ASN 57 HB3 0.04 0.09 0.28 -0.04 2.79 3.16 3gdjB1 ASN 57 HD21 0.11 0.58 0.10 -0.04 7.03 7.78 3gdjB1 ASN 57 HD22 0.07 0.23 0.03 -0.04 7.74 8.03 3gdjB1 PRO 58 HA -0.01 0.07 0.44 -0.51 4.44 4.43 3gdjB1 PRO 58 HB2 -0.04 0.03 0.04 -0.04 2.28 2.27 3gdjB1 PRO 58 HB3 -0.02 0.04 0.09 -0.04 2.02 2.09 3gdjB1 PRO 58 HG2 -0.02 0.05 0.11 -0.04 2.03 2.13 3gdjB1 PRO 58 HG3 -0.01 0.08 0.06 -0.04 2.03 2.11 3gdjB1 PRO 58 HD2 -0.02 0.08 0.27 -0.04 3.68 3.97 3gdjB1 PRO 58 HD3 -0.01 0.41 0.36 -0.04 3.65 4.37 3gdjB1 LYS 59 H -0.08 0.22 -0.09 -0.55 8.42 7.92 3gdjB1 LYS 59 HA -0.18 0.07 0.55 -0.75 4.32 4.01 3gdjB1 LYS 59 HB2 -0.27 0.04 0.11 -0.04 1.87 1.70 3gdjB1 LYS 59 HB3 -0.67 0.08 0.01 -0.04 1.79 1.17 3gdjB1 LYS 59 HG2 -1.04 -0.03 0.00 -0.04 1.46 0.35 3gdjB1 LYS 59 HG3 -0.36 -0.02 0.03 -0.04 1.46 1.08 3gdjB1 LYS 59 HD2 -0.32 0.06 -0.03 -0.04 1.69 1.36 3gdjB1 LYS 59 HD3 -1.06 -0.01 -0.15 -0.04 1.68 0.42 3gdjB1 LYS 59 HE2 -0.38 -0.02 -0.08 -0.04 2.99 2.47 3gdjB1 LYS 59 HE3 -0.21 -0.02 -0.04 -0.04 2.99 2.68 3gdjB1 VAL 60 H 0.06 0.17 -0.21 -0.55 8.24 7.71 3gdjB1 VAL 60 HA 0.34 0.05 0.54 -0.75 4.13 4.30 3gdjB1 VAL 60 HB 0.07 0.24 0.19 -0.04 2.12 2.57 3gdjB1 VAL 60 HG13 0.01 -0.01 -0.08 -0.04 0.97 0.85 3gdjB1 VAL 60 HG23 0.16 -0.00 0.03 -0.04 0.95 1.10 3gdjB1 LYS 61 H 0.03 0.39 -0.15 -0.55 8.42 8.13 3gdjB1 LYS 61 HA 0.03 -0.03 0.51 -0.75 4.32 4.06 3gdjB1 LYS 61 HB2 0.01 0.07 0.16 -0.04 1.87 2.07 3gdjB1 LYS 61 HB3 0.00 0.02 0.06 -0.04 1.79 1.83 3gdjB1 LYS 61 HG2 0.01 -0.03 -0.01 -0.04 1.46 1.39 3gdjB1 LYS 61 HG3 0.01 0.26 -0.03 -0.04 1.46 1.66 3gdjB1 LYS 61 HD2 -0.00 -0.04 -0.06 -0.04 1.69 1.54 3gdjB1 LYS 61 HD3 -0.00 -0.01 0.01 -0.04 1.68 1.63 3gdjB1 LYS 61 HE2 -0.01 0.04 -0.03 -0.04 2.99 2.95 3gdjB1 LYS 61 HE3 -0.00 -0.05 -0.24 -0.04 2.99 2.66 3gdjB1 ALA 62 H 0.02 0.70 0.05 -0.55 8.40 8.61 3gdjB1 ALA 62 HA 0.03 0.01 0.49 -0.75 4.34 4.12 3gdjB1 ALA 62 HB3 0.01 0.01 0.12 -0.04 1.41 1.51 3gdjB1 HIS 63 H 0.19 0.55 -0.26 -0.55 8.41 8.34 3gdjB1 HIS 63 HA 0.13 0.03 0.51 -0.75 4.63 4.55 3gdjB1 HIS 63 HB2 0.32 0.03 0.08 -0.04 3.26 3.65 3gdjB1 HIS 63 HB3 0.34 0.09 0.10 -0.04 3.20 3.68 3gdjB1 HIS 63 HD2 0.21 -0.02 0.02 -0.04 6.97 7.14 3gdjB1 HIS 63 HE1 0.37 0.01 -0.06 -0.04 7.75 8.03 3gdjB1 GLY 64 H 0.10 0.63 -0.14 -0.55 8.43 8.48 3gdjB1 GLY 64 HA2 -0.02 0.04 0.40 -0.51 4.01 3.92 3gdjB1 GLY 64 HA3 0.02 0.08 -0.16 -0.51 4.01 3.44 3gdjB1 SER 65 H 0.03 0.64 -0.20 -0.55 8.46 8.38 3gdjB1 SER 65 HA 0.02 0.03 0.51 -0.75 4.49 4.29 3gdjB1 SER 65 HB2 0.01 0.01 0.14 -0.04 3.95 4.06 3gdjB1 SER 65 HB3 0.03 0.22 0.19 -0.04 3.93 4.32 3gdjB1 LYS 66 H 0.02 0.45 -0.16 -0.55 8.42 8.18 3gdjB1 LYS 66 HA 0.06 0.01 0.48 -0.75 4.32 4.12 3gdjB1 LYS 66 HB2 0.01 0.12 0.08 -0.04 1.87 2.03 3gdjB1 LYS 66 HB3 0.06 -0.04 0.06 -0.04 1.79 1.83 3gdjB1 LYS 66 HG2 0.06 -0.06 0.03 -0.04 1.46 1.45 3gdjB1 LYS 66 HG3 0.08 0.29 0.11 -0.04 1.46 1.90 3gdjB1 LYS 66 HD2 0.15 0.01 -0.01 -0.04 1.69 1.79 3gdjB1 LYS 66 HD3 0.08 -0.03 0.01 -0.04 1.68 1.70 3gdjB1 LYS 66 HE2 0.07 -0.02 -0.02 -0.04 2.99 2.98 3gdjB1 LYS 66 HE3 0.06 -0.02 -0.01 -0.04 2.99 2.98 3gdjB1 VAL 67 H -0.07 0.44 -0.31 -0.55 8.24 7.75 3gdjB1 VAL 67 HA 0.04 0.04 0.58 -0.75 4.13 4.03 3gdjB1 VAL 67 HB 0.01 0.11 0.20 -0.04 2.12 2.40 3gdjB1 VAL 67 HG13 0.23 -0.02 -0.10 -0.04 0.97 1.04 3gdjB1 VAL 67 HG23 -0.23 0.07 0.01 -0.04 0.95 0.76 3gdjB1 LEU 68 H 0.11 0.63 -0.02 -0.55 8.37 8.55 3gdjB1 LEU 68 HA 0.41 0.02 0.48 -0.75 4.35 4.50 3gdjB1 LEU 68 HB2 0.06 -0.06 0.18 -0.04 1.64 1.78 3gdjB1 LEU 68 HB3 0.08 0.16 0.17 -0.04 1.64 2.01 3gdjB1 LEU 68 HG 0.16 0.01 -0.03 -0.04 1.64 1.74 3gdjB1 LEU 68 HD13 -0.10 -0.01 -0.07 -0.04 0.93 0.70 3gdjB1 LEU 68 HD23 -0.24 -0.06 -0.03 -0.04 0.89 0.52 3gdjB1 ASN 69 H 0.15 0.59 -0.09 -0.55 8.53 8.64 3gdjB1 ASN 69 HA 0.27 0.03 0.53 -0.75 4.76 4.83 3gdjB1 ASN 69 HB2 0.10 0.09 0.14 -0.04 2.88 3.17 3gdjB1 ASN 69 HB3 0.11 -0.03 0.00 -0.04 2.79 2.83 3gdjB1 ASN 69 HD21 0.06 -0.05 -0.05 -0.04 7.03 6.95 3gdjB1 ASN 69 HD22 0.07 -0.01 -0.04 -0.04 7.74 7.71 3gdjB1 SER 70 H 0.15 0.42 -0.33 -0.55 8.46 8.16 3gdjB1 SER 70 HA 0.08 0.02 0.51 -0.75 4.49 4.35 3gdjB1 SER 70 HB2 0.07 0.07 0.14 -0.04 3.95 4.20 3gdjB1 SER 70 HB3 0.04 0.14 0.18 -0.04 3.93 4.25 3gdjB1 PHE 71 H 0.32 0.54 -0.09 -0.55 8.34 8.55 3gdjB1 PHE 71 HA 0.10 0.02 0.55 -0.75 4.62 4.53 3gdjB1 PHE 71 HB2 0.29 0.15 0.17 -0.04 3.15 3.72 3gdjB1 PHE 71 HB3 -0.03 -0.04 -0.06 -0.04 3.06 2.88 3gdjB1 PHE 71 HD2 0.05 0.07 -0.03 -0.04 7.28 7.34 3gdjB1 PHE 71 HE2 0.01 -0.03 -0.04 -0.04 7.38 7.28 3gdjB1 PHE 71 HZ 0.00 -0.01 -0.08 -0.04 7.32 7.19 3gdjB1 GLY 72 H 0.31 0.35 -0.42 -0.55 8.43 8.13 3gdjB1 GLY 72 HA2 -0.45 0.00 0.41 -0.51 4.01 3.46 3gdjB1 GLY 72 HA3 0.22 0.10 0.28 -0.51 4.01 4.11 3gdjB1 ASP 73 H 0.08 0.50 -0.09 -0.55 8.40 8.33 3gdjB1 ASP 73 HA 0.07 0.01 0.42 -0.75 4.63 4.38 3gdjB1 ASP 73 HB2 -0.05 0.26 0.15 -0.04 2.71 3.03 3gdjB1 ASP 73 HB3 -0.10 -0.03 -0.04 -0.04 2.70 2.48 3gdjB1 GLY 74 H 0.02 0.35 -0.43 -0.55 8.43 7.82 3gdjB1 GLY 74 HA2 -0.08 0.04 0.29 -0.51 4.01 3.75 3gdjB1 GLY 74 HA3 0.10 0.06 0.22 -0.51 4.01 3.88 3gdjB1 LEU 75 H -0.15 0.42 -0.22 -0.55 8.37 7.88 3gdjB1 LEU 75 HA -0.19 -0.02 0.41 -0.75 4.35 3.80 3gdjB1 LEU 75 HB2 -0.39 0.24 0.18 -0.04 1.64 1.64 3gdjB1 LEU 75 HB3 -0.26 -0.06 -0.03 -0.04 1.64 1.24 3gdjB1 LEU 75 HG -0.79 0.13 -0.01 -0.04 1.64 0.93 3gdjB1 LEU 75 HD13 -1.11 -0.02 -0.06 -0.04 0.93 -0.30 3gdjB1 LEU 75 HD23 -0.43 -0.03 -0.03 -0.04 0.89 0.36 3gdjB1 ASN 76 H -0.08 0.42 -0.32 -0.55 8.53 8.01 3gdjB1 ASN 76 HA -0.13 0.10 0.79 -0.75 4.76 4.77 3gdjB1 ASN 76 HB2 -0.12 0.10 0.10 -0.04 2.88 2.92 3gdjB1 ASN 76 HB3 -0.38 -0.05 0.17 -0.04 2.79 2.49 3gdjB1 ASN 76 HD21 -0.17 -0.03 0.00 -0.04 7.03 6.79 3gdjB1 ASN 76 HD22 -0.20 -0.02 0.08 -0.04 7.74 7.56 3gdjB1 HIS 77 H -0.05 0.40 -0.60 -0.55 8.41 7.61 3gdjB1 HIS 77 HA -0.05 0.05 0.55 -0.75 4.63 4.42 3gdjB1 HIS 77 HB2 -0.13 0.09 0.04 -0.04 3.26 3.22 3gdjB1 HIS 77 HB3 -0.09 -0.11 0.16 -0.04 3.20 3.11 3gdjB1 HIS 77 HD2 -0.06 -0.10 0.08 -0.04 6.97 6.85 3gdjB1 HIS 77 HE1 -0.05 -0.06 -0.02 -0.04 7.75 7.57 3gdjB1 LEU 78 H -0.03 0.22 -0.09 -0.55 8.37 7.92 3gdjB1 LEU 78 HA -0.00 0.12 0.34 -0.75 4.35 4.05 3gdjB1 LEU 78 HB2 -0.02 -0.05 0.06 -0.04 1.64 1.59 3gdjB1 LEU 78 HB3 -0.03 0.02 -0.00 -0.04 1.64 1.58 3gdjB1 LEU 78 HG -0.07 0.17 0.14 -0.04 1.64 1.85 3gdjB1 LEU 78 HD13 -0.12 -0.04 0.03 -0.04 0.93 0.76 3gdjB1 LEU 78 HD23 -0.07 -0.02 -0.05 -0.04 0.89 0.71 3gdjB1 ASP 79 H -0.00 0.01 -0.36 -0.55 8.40 7.50 3gdjB1 ASP 79 HA 0.01 0.14 0.55 -0.75 4.63 4.58 3gdjB1 ASP 79 HB2 0.01 0.01 -0.04 -0.04 2.71 2.64 3gdjB1 ASP 79 HB3 0.00 -0.00 0.06 -0.04 2.70 2.72 3gdjB1 ASN 80 H 0.02 0.43 -0.33 -0.55 8.53 8.10 3gdjB1 ASN 80 HA -0.03 0.12 0.86 -0.75 4.76 4.96 3gdjB1 ASN 80 HB2 -0.01 0.04 -0.16 -0.04 2.88 2.70 3gdjB1 ASN 80 HB3 -0.02 0.04 0.13 -0.04 2.79 2.91 3gdjB1 ASN 80 HD21 -0.07 -0.01 0.03 -0.04 7.03 6.94 3gdjB1 ASN 80 HD22 -0.05 0.15 0.09 -0.04 7.74 7.89 3gdjB1 LEU 81 H -0.01 0.30 -0.06 -0.55 8.37 8.06 3gdjB1 LEU 81 HA -0.06 0.13 0.61 -0.75 4.35 4.28 3gdjB1 LEU 81 HB2 0.05 0.02 0.08 -0.04 1.64 1.74 3gdjB1 LEU 81 HB3 0.20 -0.01 -0.02 -0.04 1.64 1.78 3gdjB1 LEU 81 HG 0.03 0.11 0.00 -0.04 1.64 1.74 3gdjB1 LEU 81 HD13 0.04 -0.01 -0.09 -0.04 0.93 0.83 3gdjB1 LEU 81 HD23 0.10 0.00 -0.10 -0.04 0.89 0.85 3gdjB1 LYS 82 H -0.04 0.14 -0.02 -0.55 8.42 7.95 3gdjB1 LYS 82 HA -0.08 0.13 0.32 -0.75 4.32 3.94 3gdjB1 LYS 82 HB2 -0.12 0.03 0.14 -0.04 1.87 1.87 3gdjB1 LYS 82 HB3 -0.15 -0.02 0.04 -0.04 1.79 1.61 3gdjB1 LYS 82 HG2 -0.53 0.01 0.01 -0.04 1.46 0.91 3gdjB1 LYS 82 HG3 -0.40 0.06 0.05 -0.04 1.46 1.13 3gdjB1 LYS 82 HD2 -0.62 0.06 -0.00 -0.04 1.69 1.08 3gdjB1 LYS 82 HD3 -0.21 -0.01 0.01 -0.04 1.68 1.42 3gdjB1 LYS 82 HE2 -0.18 -0.04 -0.07 -0.04 2.99 2.66 3gdjB1 LYS 82 HE3 -0.42 0.01 -0.07 -0.04 2.99 2.47 3gdjB1 GLY 83 H -0.10 0.08 -0.24 -0.55 8.43 7.62 3gdjB1 GLY 83 HA2 -0.09 0.06 0.43 -0.51 4.01 3.89 3gdjB1 GLY 83 HA3 -0.10 0.05 0.24 -0.51 4.01 3.69 3gdjB1 THR 84 H -0.19 0.33 -0.27 -0.55 8.28 7.61 3gdjB1 THR 84 HA -0.31 0.01 0.50 -0.75 4.39 3.84 3gdjB1 THR 84 HB -0.51 0.09 0.20 -0.04 4.32 4.05 3gdjB1 THR 84 HG23 -0.80 -0.03 -0.22 -0.04 1.22 0.13 3gdjB1 TYR 85 H -0.13 0.61 -0.19 -0.55 8.29 8.03 3gdjB1 TYR 85 HA -0.12 0.08 0.70 -0.75 4.56 4.47 3gdjB1 TYR 85 HB2 -0.14 0.13 -0.11 -0.04 3.06 2.90 3gdjB1 TYR 85 HB3 -0.18 -0.09 -0.03 -0.04 2.98 2.64 3gdjB1 TYR 85 HD2 -0.16 -0.01 -0.04 -0.04 7.15 6.90 3gdjB1 TYR 85 HE2 -0.18 -0.02 -0.07 -0.04 6.85 6.53 3gdjB1 ALA 86 H -0.06 0.28 -0.42 -0.55 8.40 7.65 3gdjB1 ALA 86 HA 0.00 0.09 0.33 -0.75 4.34 4.01 3gdjB1 ALA 86 HB3 -0.04 0.03 0.12 -0.04 1.41 1.48 3gdjB1 LYS 87 H -0.03 0.21 -0.03 -0.55 8.42 8.02 3gdjB1 LYS 87 HA -0.01 0.07 0.55 -0.75 4.32 4.17 3gdjB1 LYS 87 HB2 -0.02 0.05 0.11 -0.04 1.87 1.97 3gdjB1 LYS 87 HB3 -0.01 0.02 -0.02 -0.04 1.79 1.74 3gdjB1 LYS 87 HG2 -0.02 -0.01 0.04 -0.04 1.46 1.42 3gdjB1 LYS 87 HG3 -0.02 0.04 0.04 -0.04 1.46 1.48 3gdjB1 LYS 87 HD2 -0.01 0.01 0.01 -0.04 1.69 1.66 3gdjB1 LYS 87 HD3 -0.01 -0.03 0.06 -0.04 1.68 1.65 3gdjB1 LYS 87 HE2 -0.02 0.01 0.01 -0.04 2.99 2.96 3gdjB1 LYS 87 HE3 -0.01 0.01 0.01 -0.04 2.99 2.95 3gdjB1 LEU 88 H 0.02 0.16 -0.21 -0.55 8.37 7.80 3gdjB1 LEU 88 HA 0.10 0.01 0.45 -0.75 4.35 4.16 3gdjB1 LEU 88 HB2 0.09 0.09 0.08 -0.04 1.64 1.86 3gdjB1 LEU 88 HB3 0.06 0.01 0.00 -0.04 1.64 1.67 3gdjB1 LEU 88 HG 0.06 -0.03 0.03 -0.04 1.64 1.65 3gdjB1 LEU 88 HD13 0.11 0.02 0.01 -0.04 0.93 1.02 3gdjB1 LEU 88 HD23 0.14 -0.01 0.01 -0.04 0.89 1.00 3gdjB1 SER 89 H 0.01 0.68 -0.15 -0.55 8.46 8.45 3gdjB1 SER 89 HA -0.06 0.14 0.64 -0.75 4.49 4.45 3gdjB1 SER 89 HB2 -0.01 0.24 0.19 -0.04 3.95 4.33 3gdjB1 SER 89 HB3 -0.01 0.11 0.18 -0.04 3.93 4.18 3gdjB1 GLU 90 H -0.01 0.48 -0.01 -0.55 8.60 8.50 3gdjB1 GLU 90 HA -0.06 -0.04 0.47 -0.75 4.29 3.90 3gdjB1 GLU 90 HB2 -0.02 0.18 0.27 -0.04 2.09 2.48 3gdjB1 GLU 90 HB3 -0.03 -0.04 0.05 -0.04 1.99 1.93 3gdjB1 GLU 90 HG2 -0.03 -0.03 0.07 -0.04 2.34 2.31 3gdjB1 GLU 90 HG3 -0.02 0.12 0.13 -0.04 2.34 2.53 3gdjB1 LEU 91 H -0.00 0.57 -0.06 -0.55 8.37 8.33 3gdjB1 LEU 91 HA -0.07 -0.01 0.38 -0.75 4.35 3.90 3gdjB1 LEU 91 HB2 -0.03 -0.02 0.10 -0.04 1.64 1.65 3gdjB1 LEU 91 HB3 0.00 0.10 0.20 -0.04 1.64 1.90 3gdjB1 LEU 91 HG -0.32 0.02 -0.23 -0.04 1.64 1.08 3gdjB1 LEU 91 HD13 -0.08 -0.02 0.01 -0.04 0.93 0.80 3gdjB1 LEU 91 HD23 -0.05 -0.01 -0.02 -0.04 0.89 0.77 3gdjB1 HIS 92 H 0.12 0.70 -0.04 -0.55 8.41 8.65 3gdjB1 HIS 92 HA -0.01 -0.00 0.41 -0.75 4.63 4.28 3gdjB1 HIS 92 HB2 -0.05 0.17 0.20 -0.04 3.26 3.54 3gdjB1 HIS 92 HB3 0.28 -0.05 0.01 -0.04 3.20 3.39 3gdjB1 HIS 92 HD2 0.11 -0.04 -0.02 -0.04 6.97 6.98 3gdjB1 HIS 92 HE1 -0.02 -0.05 -0.01 -0.04 7.75 7.63 3gdjB1 CYS 93 H -0.02 0.67 -0.04 -0.55 8.50 8.56 3gdjB1 CYS 93 HA 0.06 0.12 0.82 -0.75 4.58 4.82 3gdjB1 CYS 93 HB2 -0.32 0.01 0.10 -0.04 2.97 2.72 3gdjB1 CYS 93 HB3 -1.09 -0.03 -0.04 -0.04 2.97 1.76 3gdjB1 ASP 94 H -0.13 0.42 0.24 -0.55 8.40 8.37 3gdjB1 ASP 94 HA -0.11 0.07 0.40 -0.75 4.63 4.23 3gdjB1 ASP 94 HB2 -0.08 0.09 0.11 -0.04 2.71 2.80 3gdjB1 ASP 94 HB3 -0.04 -0.04 0.05 -0.04 2.70 2.63 3gdjB1 LYS 95 H -0.18 0.22 -0.19 -0.55 8.42 7.71 3gdjB1 LYS 95 HA -0.11 0.13 0.70 -0.75 4.32 4.29 3gdjB1 LYS 95 HB2 -0.07 -0.09 -0.00 -0.04 1.87 1.67 3gdjB1 LYS 95 HB3 -0.10 0.29 0.26 -0.04 1.79 2.20 3gdjB1 LYS 95 HG2 -0.05 -0.02 -0.06 -0.04 1.46 1.30 3gdjB1 LYS 95 HG3 -0.03 0.01 0.01 -0.04 1.46 1.41 3gdjB1 LYS 95 HD2 -0.01 -0.03 -0.01 -0.04 1.69 1.60 3gdjB1 LYS 95 HD3 -0.02 -0.00 -0.02 -0.04 1.68 1.59 3gdjB1 LYS 95 HE2 -0.04 -0.00 -0.01 -0.04 2.99 2.90 3gdjB1 LYS 95 HE3 -0.03 -0.02 -0.01 -0.04 2.99 2.89 3gdjB1 LEU 96 H -0.15 0.30 0.03 -0.55 8.37 7.99 3gdjB1 LEU 96 HA 0.05 0.13 0.62 -0.75 4.35 4.39 3gdjB1 LEU 96 HB2 -0.09 0.04 0.13 -0.04 1.64 1.68 3gdjB1 LEU 96 HB3 -0.01 -0.04 0.05 -0.04 1.64 1.60 3gdjB1 LEU 96 HG -0.13 0.07 -0.02 -0.04 1.64 1.52 3gdjB1 LEU 96 HD13 -0.35 -0.04 -0.10 -0.04 0.93 0.41 3gdjB1 LEU 96 HD23 -0.06 0.00 -0.03 -0.04 0.89 0.76 3gdjB1 HIS 97 H -0.22 0.09 -0.30 -0.55 8.41 7.44 3gdjB1 HIS 97 HA 0.23 0.15 0.35 -0.75 4.63 4.61 3gdjB1 HIS 97 HB2 0.15 0.08 0.01 -0.04 3.26 3.46 3gdjB1 HIS 97 HB3 0.14 -0.10 0.11 -0.04 3.20 3.30 3gdjB1 HIS 97 HD2 0.07 0.04 -0.32 -0.04 6.97 6.71 3gdjB1 HIS 97 HE1 0.06 -0.08 0.02 -0.04 7.75 7.70 3gdjB1 VAL 98 H 0.11 0.56 0.05 -0.55 8.24 8.42 3gdjB1 VAL 98 HA -0.13 0.05 0.67 -0.75 4.13 3.97 3gdjB1 VAL 98 HB 0.10 -0.00 0.03 -0.04 2.12 2.20 3gdjB1 VAL 98 HG13 -0.34 0.01 -0.13 -0.04 0.97 0.47 3gdjB1 VAL 98 HG23 -0.68 0.01 -0.03 -0.04 0.95 0.21 3gdjB1 ASP 99 H 0.06 0.14 0.14 -0.55 8.40 8.19 3gdjB1 ASP 99 HA -0.24 0.17 0.50 -0.75 4.63 4.30 3gdjB1 ASP 99 HB2 -0.04 0.12 0.14 -0.04 2.71 2.89 3gdjB1 ASP 99 HB3 -0.05 -0.11 0.13 -0.04 2.70 2.63 3gdjB1 PRO 100 HA -1.12 0.11 0.30 -0.51 4.44 3.21 3gdjB1 PRO 100 HB2 0.00 0.01 -0.01 -0.04 2.28 2.24 3gdjB1 PRO 100 HB3 0.19 0.08 0.15 -0.04 2.02 2.39 3gdjB1 PRO 100 HG2 -0.17 -0.03 0.07 -0.04 2.03 1.86 3gdjB1 PRO 100 HG3 -0.21 0.08 0.09 -0.04 2.03 1.95 3gdjB1 PRO 100 HD2 -0.40 0.06 0.25 -0.04 3.68 3.55 3gdjB1 PRO 100 HD3 -0.77 0.28 0.24 -0.04 3.65 3.36 3gdjB1 GLU 101 H -0.17 0.13 -0.38 -0.55 8.60 7.64 3gdjB1 GLU 101 HA -0.04 0.07 0.40 -0.75 4.29 3.96 3gdjB1 GLU 101 HB2 -0.06 0.04 0.06 -0.04 2.09 2.08 3gdjB1 GLU 101 HB3 -0.05 0.02 0.01 -0.04 1.99 1.93 3gdjB1 GLU 101 HG2 -0.02 0.04 -0.03 -0.04 2.34 2.28 3gdjB1 GLU 101 HG3 0.01 -0.02 -0.19 -0.04 2.34 2.10 3gdjB1 ASN 102 H -0.16 0.47 -0.22 -0.55 8.53 8.08 3gdjB1 ASN 102 HA 0.01 0.01 0.46 -0.75 4.76 4.49 3gdjB1 ASN 102 HB2 -0.14 0.17 -0.01 -0.04 2.88 2.86 3gdjB1 ASN 102 HB3 0.06 -0.01 0.03 -0.04 2.79 2.83 3gdjB1 ASN 102 HD21 0.34 -0.03 0.04 -0.04 7.03 7.34 3gdjB1 ASN 102 HD22 0.02 0.12 0.08 -0.04 7.74 7.91 3gdjB1 PHE 103 H -0.28 0.39 -0.34 -0.55 8.34 7.56 3gdjB1 PHE 103 HA -0.00 0.07 0.52 -0.75 4.62 4.46 3gdjB1 PHE 103 HB2 -0.01 0.12 0.09 -0.04 3.15 3.31 3gdjB1 PHE 103 HB3 -0.07 -0.04 0.04 -0.04 3.06 2.95 3gdjB1 PHE 103 HD2 -0.02 0.03 -0.07 -0.04 7.28 7.17 3gdjB1 PHE 103 HE2 0.05 0.00 -0.19 -0.04 7.38 7.21 3gdjB1 PHE 103 HZ 0.08 0.04 -0.16 -0.04 7.32 7.24 3gdjB1 ARG 104 H 0.09 0.32 -0.16 -0.55 8.46 8.16 3gdjB1 ARG 104 HA 0.10 0.06 0.47 -0.75 4.34 4.22 3gdjB1 ARG 104 HB2 0.04 0.19 0.21 -0.04 1.90 2.30 3gdjB1 ARG 104 HB3 0.05 -0.03 -0.01 -0.04 1.80 1.77 3gdjB1 ARG 104 HG2 0.06 -0.01 0.02 -0.04 1.67 1.70 3gdjB1 ARG 104 HG3 0.09 -0.02 0.01 -0.04 1.67 1.70 3gdjB1 ARG 104 HD2 0.03 0.00 0.00 -0.04 3.22 3.22 3gdjB1 ARG 104 HD3 0.04 -0.01 -0.01 -0.04 3.22 3.20 3gdjB1 LEU 105 H 0.01 0.36 -0.11 -0.55 8.37 8.09 3gdjB1 LEU 105 HA -0.02 0.04 0.39 -0.75 4.35 4.00 3gdjB1 LEU 105 HB2 -0.18 0.07 0.12 -0.04 1.64 1.61 3gdjB1 LEU 105 HB3 -0.55 0.00 0.02 -0.04 1.64 1.07 3gdjB1 LEU 105 HG -0.06 0.17 0.02 -0.04 1.64 1.73 3gdjB1 LEU 105 HD13 -0.19 -0.01 -0.05 -0.04 0.93 0.64 3gdjB1 LEU 105 HD23 -0.12 -0.01 -0.03 -0.04 0.89 0.69 3gdjB1 LEU 106 H 0.08 0.54 -0.17 -0.55 8.37 8.27 3gdjB1 LEU 106 HA 0.09 0.04 0.51 -0.75 4.35 4.24 3gdjB1 LEU 106 HB2 0.13 0.07 0.11 -0.04 1.64 1.92 3gdjB1 LEU 106 HB3 0.19 0.09 0.07 -0.04 1.64 1.95 3gdjB1 LEU 106 HG 0.21 -0.04 -0.14 -0.04 1.64 1.63 3gdjB1 LEU 106 HD13 0.09 -0.03 -0.05 -0.04 0.93 0.89 3gdjB1 LEU 106 HD23 0.19 0.00 -0.05 -0.04 0.89 0.99 3gdjB1 GLY 107 H 0.14 0.43 -0.33 -0.55 8.43 8.13 3gdjB1 GLY 107 HA2 0.11 0.02 0.52 -0.51 4.01 4.15 3gdjB1 GLY 107 HA3 0.15 0.11 0.31 -0.51 4.01 4.07 3gdjB1 ASN 108 H 0.08 0.52 -0.12 -0.55 8.53 8.46 3gdjB1 ASN 108 HA 0.08 0.03 0.53 -0.75 4.76 4.64 3gdjB1 ASN 108 HB2 0.08 0.11 0.12 -0.04 2.88 3.14 3gdjB1 ASN 108 HB3 0.08 -0.04 0.03 -0.04 2.79 2.82 3gdjB1 ASN 108 HD21 0.06 -0.03 -0.03 -0.04 7.03 6.99 3gdjB1 ASN 108 HD22 0.07 -0.01 -0.04 -0.04 7.74 7.72 3gdjB1 VAL 109 H 0.07 0.44 -0.25 -0.55 8.24 7.96 3gdjB1 VAL 109 HA 0.06 0.03 0.54 -0.75 4.13 4.01 3gdjB1 VAL 109 HB 0.08 0.08 0.20 -0.04 2.12 2.44 3gdjB1 VAL 109 HG13 0.03 0.00 -0.10 -0.04 0.97 0.86 3gdjB1 VAL 109 HG23 0.20 0.00 -0.02 -0.04 0.95 1.10 3gdjB1 LEU 110 H -0.02 0.53 -0.19 -0.55 8.37 8.14 3gdjB1 LEU 110 HA -0.09 0.01 0.52 -0.75 4.35 4.03 3gdjB1 LEU 110 HB2 -0.18 0.04 0.11 -0.04 1.64 1.56 3gdjB1 LEU 110 HB3 -0.18 0.20 0.17 -0.04 1.64 1.78 3gdjB1 LEU 110 HG -0.13 -0.04 -0.21 -0.04 1.64 1.21 3gdjB1 LEU 110 HD13 -0.13 -0.02 -0.05 -0.04 0.93 0.70 3gdjB1 LEU 110 HD23 -0.56 0.01 -0.02 -0.04 0.89 0.27 3gdjB1 VAL 111 H -0.01 0.37 -0.30 -0.55 8.24 7.76 3gdjB1 VAL 111 HA -0.09 -0.00 0.38 -0.75 4.13 3.66 3gdjB1 VAL 111 HB 0.08 0.14 0.16 -0.04 2.12 2.46 3gdjB1 VAL 111 HG13 0.30 -0.02 -0.11 -0.04 0.97 1.10 3gdjB1 VAL 111 HG23 0.14 0.06 -0.02 -0.04 0.95 1.09 3gdjB1 VAL 112 H -0.01 0.51 -0.14 -0.55 8.24 8.05 3gdjB1 VAL 112 HA -0.03 0.05 0.54 -0.75 4.13 3.93 3gdjB1 VAL 112 HB 0.01 -0.04 0.10 -0.04 2.12 2.15 3gdjB1 VAL 112 HG13 0.05 0.05 0.07 -0.04 0.97 1.10 3gdjB1 VAL 112 HG23 -0.01 0.02 -0.11 -0.04 0.95 0.81 3gdjB1 VAL 113 H -0.08 0.47 -0.28 -0.55 8.24 7.80 3gdjB1 VAL 113 HA -0.03 0.02 0.54 -0.75 4.13 3.92 3gdjB1 VAL 113 HB -0.10 0.10 0.16 -0.04 2.12 2.23 3gdjB1 VAL 113 HG13 -0.06 -0.01 -0.07 -0.04 0.97 0.79 3gdjB1 VAL 113 HG23 -0.03 0.06 -0.05 -0.04 0.95 0.89 3gdjB1 LEU 114 H -0.26 0.70 -0.05 -0.55 8.37 8.21 3gdjB1 LEU 114 HA -0.13 -0.00 0.55 -0.75 4.35 4.02 3gdjB1 LEU 114 HB2 -0.91 0.14 0.12 -0.04 1.64 0.94 3gdjB1 LEU 114 HB3 -0.68 -0.05 -0.02 -0.04 1.64 0.85 3gdjB1 LEU 114 HG -0.26 0.17 0.01 -0.04 1.64 1.52 3gdjB1 LEU 114 HD13 -0.47 -0.02 -0.09 -0.04 0.93 0.31 3gdjB1 LEU 114 HD23 -0.16 -0.02 -0.04 -0.04 0.89 0.63 3gdjB1 ALA 115 H -0.53 0.47 -0.21 -0.55 8.40 7.58 3gdjB1 ALA 115 HA -0.17 0.02 0.47 -0.75 4.34 3.91 3gdjB1 ALA 115 HB3 -0.00 0.04 0.11 -0.04 1.41 1.51 3gdjB1 ARG 116 H -0.09 0.48 -0.16 -0.55 8.46 8.14 3gdjB1 ARG 116 HA -0.07 0.01 0.45 -0.75 4.34 3.98 3gdjB1 ARG 116 HB2 -0.06 0.11 0.17 -0.04 1.90 2.09 3gdjB1 ARG 116 HB3 -0.07 0.06 0.10 -0.04 1.80 1.85 3gdjB1 ARG 116 HG2 -0.15 -0.01 0.03 -0.04 1.67 1.50 3gdjB1 ARG 116 HG3 -0.07 -0.03 0.05 -0.04 1.67 1.57 3gdjB1 ARG 116 HD2 -0.10 -0.03 -0.01 -0.04 3.22 3.04 3gdjB1 ARG 116 HD3 -0.07 -0.00 -0.01 -0.04 3.22 3.10 3gdjB1 HIS 117 H -0.00 0.42 -0.26 -0.55 8.41 8.02 3gdjB1 HIS 117 HA -0.27 0.05 0.46 -0.75 4.63 4.11 3gdjB1 HIS 117 HB2 -0.39 0.10 0.18 -0.04 3.26 3.11 3gdjB1 HIS 117 HB3 -0.92 -0.04 -0.01 -0.04 3.20 2.18 3gdjB1 HIS 117 HD2 -0.18 0.40 0.10 -0.04 6.97 7.24 3gdjB1 HIS 117 HE1 -0.15 -0.04 -0.04 -0.04 7.75 7.48 3gdjB1 PHE 118 H 0.04 0.41 -0.15 -0.55 8.34 8.08 3gdjB1 PHE 118 HA 0.02 0.19 0.82 -0.75 4.62 4.90 3gdjB1 PHE 118 HB2 0.03 0.13 -0.00 -0.04 3.15 3.26 3gdjB1 PHE 118 HB3 0.08 -0.16 -0.01 -0.04 3.06 2.93 3gdjB1 PHE 118 HD2 -0.07 0.11 0.02 -0.04 7.28 7.30 3gdjB1 PHE 118 HE2 -0.11 -0.03 -0.06 -0.04 7.38 7.14 3gdjB1 PHE 118 HZ -0.11 -0.03 -0.32 -0.04 7.32 6.82 3gdjB1 GLY 119 H 0.06 0.46 -0.09 -0.55 8.43 8.31 3gdjB1 GLY 119 HA2 0.05 0.14 0.33 -0.51 4.01 4.03 3gdjB1 GLY 119 HA3 0.05 -0.05 0.38 -0.51 4.01 3.88 3gdjB1 LYS 120 H 0.06 0.13 0.20 -0.55 8.42 8.26 3gdjB1 LYS 120 HA 0.07 0.08 0.38 -0.75 4.32 4.09 3gdjB1 LYS 120 HB2 0.04 -0.01 0.14 -0.04 1.87 2.00 3gdjB1 LYS 120 HB3 0.05 0.02 0.05 -0.04 1.79 1.87 3gdjB1 LYS 120 HG2 0.03 -0.01 0.05 -0.04 1.46 1.50 3gdjB1 LYS 120 HG3 0.03 -0.00 0.01 -0.04 1.46 1.46 3gdjB1 LYS 120 HD2 0.04 -0.00 -0.16 -0.04 1.69 1.52 3gdjB1 LYS 120 HD3 0.02 -0.03 -0.03 -0.04 1.68 1.61 3gdjB1 LYS 120 HE2 0.03 -0.01 -0.04 -0.04 2.99 2.93 3gdjB1 LYS 120 HE3 0.04 0.03 -0.14 -0.04 2.99 2.88 3gdjB1 GLU 121 H 0.13 0.42 -0.11 -0.55 8.60 8.49 3gdjB1 GLU 121 HA 0.07 -0.01 0.40 -0.75 4.29 4.00 3gdjB1 GLU 121 HB2 0.15 0.02 0.14 -0.04 2.09 2.35 3gdjB1 GLU 121 HB3 0.23 0.05 0.01 -0.04 1.99 2.25 3gdjB1 GLU 121 HG2 0.02 -0.04 -0.02 -0.04 2.34 2.27 3gdjB1 GLU 121 HG3 0.06 -0.05 0.07 -0.04 2.34 2.38 3gdjB1 PHE 122 H 0.27 0.32 -0.69 -0.55 8.34 7.70 3gdjB1 PHE 122 HA -0.00 0.01 0.58 -0.75 4.62 4.45 3gdjB1 PHE 122 HB2 0.11 -0.01 -0.09 -0.04 3.15 3.11 3gdjB1 PHE 122 HB3 0.05 0.11 0.12 -0.04 3.06 3.31 3gdjB1 PHE 122 HD2 -0.05 0.02 -0.08 -0.04 7.28 7.12 3gdjB1 PHE 122 HE2 -0.26 -0.01 -0.08 -0.04 7.38 7.00 3gdjB1 PHE 122 HZ -0.09 -0.03 -0.01 -0.04 7.32 7.15 3gdjB1 THR 123 H -0.06 0.31 -0.09 -0.55 8.28 7.88 3gdjB1 THR 123 HA -0.02 0.22 0.32 -0.75 4.39 4.17 3gdjB1 THR 123 HB -0.03 0.00 0.17 -0.04 4.32 4.42 3gdjB1 THR 123 HG23 -0.00 0.11 0.07 -0.04 1.22 1.36 3gdjB1 PRO 124 HA -0.07 0.12 0.58 -0.51 4.44 4.56 3gdjB1 PRO 124 HB2 -0.03 -0.02 0.08 -0.04 2.28 2.27 3gdjB1 PRO 124 HB3 -0.02 0.06 0.09 -0.04 2.02 2.11 3gdjB1 PRO 124 HG2 -0.01 0.05 0.10 -0.04 2.03 2.14 3gdjB1 PRO 124 HG3 -0.00 0.09 0.10 -0.04 2.03 2.18 3gdjB1 PRO 124 HD2 -0.02 0.07 0.24 -0.04 3.68 3.92 3gdjB1 PRO 124 HD3 -0.01 0.23 0.18 -0.04 3.65 4.02 3gdjB1 ASP 125 H -0.06 0.14 -0.15 -0.55 8.40 7.78 3gdjB1 ASP 125 HA -0.05 0.10 0.43 -0.75 4.63 4.35 3gdjB1 ASP 125 HB2 -0.05 -0.00 0.08 -0.04 2.71 2.69 3gdjB1 ASP 125 HB3 -0.05 0.02 -0.07 -0.04 2.70 2.57 3gdjB1 LEU 126 H -0.15 0.11 -0.20 -0.55 8.37 7.59 3gdjB1 LEU 126 HA -0.07 0.04 0.47 -0.75 4.35 4.04 3gdjB1 LEU 126 HB2 -0.08 -0.00 0.10 -0.04 1.64 1.62 3gdjB1 LEU 126 HB3 -0.30 0.05 0.08 -0.04 1.64 1.43 3gdjB1 LEU 126 HG 0.02 0.00 -0.19 -0.04 1.64 1.43 3gdjB1 LEU 126 HD13 0.12 -0.02 -0.10 -0.04 0.93 0.90 3gdjB1 LEU 126 HD23 0.03 0.03 0.01 -0.04 0.89 0.91 3gdjB1 GLN 127 H -0.49 0.62 -0.22 -0.55 8.47 7.84 3gdjB1 GLN 127 HA -0.43 0.04 0.44 -0.75 4.36 3.65 3gdjB1 GLN 127 HB2 -0.51 0.13 0.01 -0.04 2.15 1.74 3gdjB1 GLN 127 HB3 -0.16 0.10 0.10 -0.04 2.02 2.01 3gdjB1 GLN 127 HG2 0.05 -0.07 -0.28 -0.04 2.40 2.06 3gdjB1 GLN 127 HG3 0.22 -0.01 -0.03 -0.04 2.39 2.52 3gdjB1 GLN 127 HE21 0.08 0.01 -0.05 -0.04 6.97 6.97 3gdjB1 GLN 127 HE22 0.10 -0.04 -0.07 -0.04 7.69 7.64 3gdjB1 ALA 128 H -0.09 0.47 -0.22 -0.55 8.40 8.01 3gdjB1 ALA 128 HA 0.00 0.01 0.35 -0.75 4.34 3.95 3gdjB1 ALA 128 HB3 -0.03 0.05 0.11 -0.04 1.41 1.50 3gdjB1 ALA 129 H -0.05 0.39 -0.22 -0.55 8.40 7.97 3gdjB1 ALA 129 HA -0.07 0.03 0.59 -0.75 4.34 4.13 3gdjB1 ALA 129 HB3 -0.11 0.03 0.10 -0.04 1.41 1.39 3gdjB1 TYR 130 H 0.11 0.56 -0.10 -0.55 8.29 8.32 3gdjB1 TYR 130 HA 0.01 -0.00 0.62 -0.75 4.56 4.43 3gdjB1 TYR 130 HB2 0.09 0.14 0.20 -0.04 3.06 3.45 3gdjB1 TYR 130 HB3 0.17 -0.04 0.00 -0.04 2.98 3.07 3gdjB1 TYR 130 HD2 0.06 0.07 -0.01 -0.04 7.15 7.23 3gdjB1 TYR 130 HE2 0.15 0.01 -0.02 -0.04 6.85 6.94 3gdjB1 GLN 131 H 0.10 0.61 -0.11 -0.55 8.47 8.52 3gdjB1 GLN 131 HA 0.11 0.01 0.56 -0.75 4.36 4.29 3gdjB1 GLN 131 HB2 0.04 0.18 0.12 -0.04 2.15 2.44 3gdjB1 GLN 131 HB3 0.05 -0.05 0.00 -0.04 2.02 1.98 3gdjB1 GLN 131 HG2 0.08 0.21 -0.15 -0.04 2.40 2.49 3gdjB1 GLN 131 HG3 0.05 -0.04 -0.06 -0.04 2.39 2.31 3gdjB1 GLN 131 HE21 0.09 -0.02 -0.03 -0.04 6.97 6.97 3gdjB1 GLN 131 HE22 0.08 -0.02 0.03 -0.04 7.69 7.74 3gdjB1 LYS 132 H 0.01 0.39 -0.23 -0.55 8.42 8.03 3gdjB1 LYS 132 HA 0.01 0.02 0.45 -0.75 4.32 4.06 3gdjB1 LYS 132 HB2 -0.05 0.21 0.20 -0.04 1.87 2.18 3gdjB1 LYS 132 HB3 -0.03 -0.06 -0.04 -0.04 1.79 1.62 3gdjB1 LYS 132 HG2 -0.00 -0.04 0.05 -0.04 1.46 1.43 3gdjB1 LYS 132 HG3 -0.01 0.11 0.09 -0.04 1.46 1.61 3gdjB1 LYS 132 HD2 -0.06 -0.07 0.06 -0.04 1.69 1.58 3gdjB1 LYS 132 HD3 -0.04 0.07 -0.03 -0.04 1.68 1.63 3gdjB1 LYS 132 HE2 -0.00 -0.00 0.03 -0.04 2.99 2.98 3gdjB1 LYS 132 HE3 -0.01 0.01 -0.01 -0.04 2.99 2.94 3gdjB1 VAL 133 H -0.04 0.35 -0.21 -0.55 8.24 7.80 3gdjB1 VAL 133 HA -0.03 0.06 0.32 -0.75 4.13 3.73 3gdjB1 VAL 133 HB -0.08 0.07 0.17 -0.04 2.12 2.25 3gdjB1 VAL 133 HG13 -0.01 -0.00 -0.15 -0.04 0.97 0.76 3gdjB1 VAL 133 HG23 -0.25 0.03 0.00 -0.04 0.95 0.70 3gdjB1 VAL 134 H 0.11 0.60 -0.05 -0.55 8.24 8.34 3gdjB1 VAL 134 HA 0.25 0.01 0.40 -0.75 4.13 4.03 3gdjB1 VAL 134 HB 0.18 -0.10 0.11 -0.04 2.12 2.27 3gdjB1 VAL 134 HG13 0.11 0.08 0.08 -0.04 0.97 1.21 3gdjB1 VAL 134 HG23 0.11 0.05 -0.05 -0.04 0.95 1.02 3gdjB1 ALA 135 H 0.07 0.54 -0.25 -0.55 8.40 8.21 3gdjB1 ALA 135 HA 0.07 -0.02 0.49 -0.75 4.34 4.12 3gdjB1 ALA 135 HB3 0.05 0.03 0.09 -0.04 1.41 1.54 3gdjB1 GLY 136 H 0.04 0.42 -0.28 -0.55 8.43 8.06 3gdjB1 GLY 136 HA2 0.03 0.03 0.48 -0.51 4.01 4.04 3gdjB1 GLY 136 HA3 0.02 0.12 0.32 -0.51 4.01 3.96 3gdjB1 VAL 137 H 0.02 0.60 0.02 -0.55 8.24 8.33 3gdjB1 VAL 137 HA -0.24 0.03 0.47 -0.75 4.13 3.63 3gdjB1 VAL 137 HB -0.02 0.05 0.13 -0.04 2.12 2.24 3gdjB1 VAL 137 HG13 -1.14 -0.01 -0.11 -0.04 0.97 -0.34 3gdjB1 VAL 137 HG23 0.08 0.07 0.01 -0.04 0.95 1.07 3gdjB1 ALA 138 H -0.01 0.62 -0.16 -0.55 8.40 8.30 3gdjB1 ALA 138 HA -0.08 -0.01 0.31 -0.75 4.34 3.81 3gdjB1 ALA 138 HB3 0.12 0.03 -0.06 -0.04 1.41 1.46 3gdjB1 ASN 139 H 0.03 0.49 -0.20 -0.55 8.53 8.31 3gdjB1 ASN 139 HA 0.11 -0.01 0.45 -0.75 4.76 4.55 3gdjB1 ASN 139 HB2 0.06 0.05 0.13 -0.04 2.88 3.07 3gdjB1 ASN 139 HB3 0.05 0.07 0.09 -0.04 2.79 2.96 3gdjB1 ASN 139 HD21 0.10 -0.01 -0.05 -0.04 7.03 7.03 3gdjB1 ASN 139 HD22 0.06 0.01 -0.11 -0.04 7.74 7.66 3gdjB1 ALA 140 H -0.03 0.51 -0.23 -0.55 8.40 8.10 3gdjB1 ALA 140 HA 0.01 0.04 0.52 -0.75 4.34 4.15 3gdjB1 ALA 140 HB3 0.05 0.03 -0.08 -0.04 1.41 1.37 3gdjB1 LEU 141 H -0.25 0.49 -0.21 -0.55 8.37 7.86 3gdjB1 LEU 141 HA -0.23 0.08 0.57 -0.75 4.35 4.02 3gdjB1 LEU 141 HB2 -0.71 0.14 0.13 -0.04 1.64 1.15 3gdjB1 LEU 141 HB3 -1.32 -0.06 -0.04 -0.04 1.64 0.19 3gdjB1 LEU 141 HG -0.74 -0.01 -0.03 -0.04 1.64 0.82 3gdjB1 LEU 141 HD13 -0.93 -0.01 -0.09 -0.04 0.93 -0.14 3gdjB1 LEU 141 HD23 -0.62 -0.02 -0.12 -0.04 0.89 0.09 3gdjB1 ALA 142 H 0.08 0.36 -0.28 -0.55 8.40 8.01 3gdjB1 ALA 142 HA 0.39 0.10 0.69 -0.75 4.34 4.77 3gdjB1 ALA 142 HB3 0.34 -0.00 0.14 -0.04 1.41 1.85 3gdjB1 HIS 143 H 0.10 0.30 -0.63 -0.55 8.41 7.64 3gdjB1 HIS 143 HA -0.01 0.28 0.15 -0.75 4.63 4.29 3gdjB1 HIS 143 HB2 -0.02 0.10 0.14 -0.04 3.26 3.45 3gdjB1 HIS 143 HB3 -0.05 -0.01 0.04 -0.04 3.20 3.14 3gdjB1 HIS 143 HD2 -0.03 0.09 0.02 -0.04 6.97 7.00 3gdjB1 HIS 143 HE1 -0.05 -0.04 -0.05 -0.04 7.75 7.56 3gdjB1 ARG 144 H -0.12 0.11 -0.33 -0.55 8.46 7.58 3gdjB1 ARG 144 HA -0.22 0.08 0.41 -0.75 4.34 3.86 3gdjB1 ARG 144 HB2 -0.38 0.01 -0.08 -0.04 1.90 1.40 3gdjB1 ARG 144 HB3 -0.19 0.00 0.01 -0.04 1.80 1.58 3gdjB1 ARG 144 HG2 -0.07 -0.03 -0.10 -0.04 1.67 1.43 3gdjB1 ARG 144 HG3 -0.12 0.02 -0.48 -0.04 1.67 1.05 3gdjB1 ARG 144 HD2 -0.04 -0.03 -0.02 -0.04 3.22 3.08 3gdjB1 ARG 144 HD3 -0.08 0.00 -0.01 -0.04 3.22 3.10 3gdjB1 TYR 145 H -0.17 0.27 -0.26 -0.55 8.29 7.59 3gdjB1 TYR 145 HA 0.03 0.12 0.80 -0.75 4.56 4.76 3gdjB1 TYR 145 HB2 0.07 -0.07 0.18 -0.04 3.06 3.21 3gdjB1 TYR 145 HB3 0.06 -0.05 0.04 -0.04 2.98 2.99 3gdjB1 TYR 145 HD2 0.08 -0.01 0.06 -0.04 7.15 7.24 3gdjB1 TYR 145 HE2 0.08 0.07 -0.01 -0.04 6.85 6.96 3gdjB1 HIS 146 H 0.22 0.56 0.10 -0.55 8.41 8.74 3gdjB1 HIS 146 HA -0.03 0.16 0.03 -0.75 4.63 4.04 3gdjB1 HIS 146 HB2 0.06 -0.01 -0.23 -0.04 3.26 3.05 3gdjB1 HIS 146 HB3 0.05 -0.08 0.04 -0.04 3.20 3.17 3gdjB1 HIS 146 HD2 0.03 -0.06 0.02 -0.04 6.97 6.92 3gdjB1 HIS 146 HE1 -0.01 -0.05 0.02 -0.04 7.75 7.67