============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 15 rings ring int. center anis. iso. PHE 2 1.000 50.849 -11.616 26.833 -99.200 -91.000 TYR 23 0.840 49.128 -16.049 9.450 -99.200 -91.000 PHE 28 1.000 45.153 -20.180 5.749 -99.200 -91.000 HIS 54 0.900 30.210 -13.795 6.142 -99.200 -91.000 TRP 59 1.040 31.878 -23.818 1.719 -99.200 -91.000 TRP6 59 1.020 30.335 -25.487 2.378 -99.200 -91.000 TYR 61 0.840 27.673 -17.811 9.844 -99.200 -91.000 PHE 66 1.000 12.303 -11.117 14.387 -99.200 -91.000 TYR 94 0.840 29.609 -21.608 7.735 -99.200 -91.000 TYR 105 0.840 18.033 -22.697 10.466 -99.200 -91.000 TYR 108 0.840 16.504 -24.079 2.223 -99.200 -91.000 PHE 110 1.000 21.153 -24.767 5.714 -99.200 -91.000 TRP 127 1.040 28.423 -24.316 14.507 -99.200 -91.000 TRP6 127 1.020 28.705 -24.937 16.779 -99.200 -91.000 PHE 132 1.000 24.710 -23.691 -2.114 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2g3aA1 ASN 2 HA 0.10 -0.09 0.20 -0.75 4.76 4.22 2g3aA1 ASN 2 HB2 -0.03 -0.02 0.00 -0.04 2.88 2.80 2g3aA1 ASN 2 HB3 0.02 -0.00 -0.15 -0.04 2.79 2.61 2g3aA1 ASN 2 HD21 0.03 -0.00 0.01 -0.04 7.03 7.02 2g3aA1 ASN 2 HD22 0.05 -0.01 0.02 -0.04 7.74 7.77 2g3aA1 PHE 3 H 0.31 0.13 0.06 -0.55 8.34 8.29 2g3aA1 PHE 3 HA -0.00 0.15 0.82 -0.75 4.62 4.83 2g3aA1 PHE 3 HB2 -0.00 -0.03 0.15 -0.04 3.15 3.23 2g3aA1 PHE 3 HB3 -0.00 -0.00 -0.02 -0.04 3.06 2.99 2g3aA1 PHE 3 HD2 -0.01 -0.03 -0.04 -0.04 7.28 7.17 2g3aA1 PHE 3 HE2 -0.01 0.00 -0.04 -0.04 7.38 7.29 2g3aA1 PHE 3 HZ -0.01 -0.01 -0.03 -0.04 7.32 7.23 2g3aA1 VAL 4 H 0.03 0.25 0.08 -0.55 8.24 8.05 2g3aA1 VAL 4 HA 0.05 0.14 0.77 -0.75 4.13 4.34 2g3aA1 VAL 4 HB 0.00 -0.01 0.07 -0.04 2.12 2.14 2g3aA1 VAL 4 HG13 0.01 0.00 -0.17 -0.04 0.97 0.77 2g3aA1 VAL 4 HG23 0.00 0.03 -0.22 -0.04 0.95 0.72 2g3aA1 LEU 5 H 0.04 0.17 0.15 -0.55 8.37 8.18 2g3aA1 LEU 5 HA 0.03 0.12 0.70 -0.75 4.35 4.45 2g3aA1 LEU 5 HB2 0.03 0.02 0.04 -0.04 1.64 1.70 2g3aA1 LEU 5 HB3 0.02 -0.01 0.11 -0.04 1.64 1.72 2g3aA1 LEU 5 HG 0.02 -0.01 -0.26 -0.04 1.64 1.34 2g3aA1 LEU 5 HD13 0.02 -0.00 0.02 -0.04 0.93 0.93 2g3aA1 LEU 5 HD23 0.01 -0.00 -0.05 -0.04 0.89 0.81 2g3aA1 SER 6 H 0.02 0.28 0.20 -0.55 8.46 8.42 2g3aA1 SER 6 HA 0.01 0.12 0.69 -0.75 4.49 4.56 2g3aA1 SER 6 HB2 0.01 0.09 -0.24 -0.04 3.95 3.77 2g3aA1 SER 6 HB3 0.01 0.04 -0.00 -0.04 3.93 3.94 2g3aA1 ASP 7 H 0.01 0.15 0.09 -0.55 8.40 8.10 2g3aA1 ASP 7 HA 0.01 0.23 0.82 -0.75 4.63 4.93 2g3aA1 ASP 7 HB2 0.01 0.02 0.16 -0.04 2.71 2.85 2g3aA1 ASP 7 HB3 0.01 0.01 -0.07 -0.04 2.70 2.60 2g3aA1 VAL 8 H 0.01 0.12 -0.03 -0.55 8.24 7.78 2g3aA1 VAL 8 HA 0.01 0.20 0.94 -0.75 4.13 4.52 2g3aA1 VAL 8 HB 0.00 0.07 0.07 -0.04 2.12 2.22 2g3aA1 VAL 8 HG13 0.00 -0.01 -0.09 -0.04 0.97 0.83 2g3aA1 VAL 8 HG23 0.00 -0.01 -0.04 -0.04 0.95 0.86 2g3aA1 ALA 9 H 0.00 0.13 0.11 -0.55 8.40 8.10 2g3aA1 ALA 9 HA 0.01 0.07 0.45 -0.75 4.34 4.11 2g3aA1 ALA 9 HB3 0.00 0.01 0.07 -0.04 1.41 1.45 2g3aA1 ASP 10 H 0.00 0.21 0.05 -0.55 8.40 8.12 2g3aA1 ASP 10 HA 0.00 0.11 0.65 -0.75 4.63 4.64 2g3aA1 ASP 10 HB2 0.00 0.21 -0.22 -0.04 2.71 2.66 2g3aA1 ASP 10 HB3 0.00 -0.04 0.14 -0.04 2.70 2.76 2g3aA1 ALA 11 H 0.00 0.24 0.09 -0.55 8.40 8.19 2g3aA1 ALA 11 HA 0.00 0.11 0.39 -0.75 4.34 4.08 2g3aA1 ALA 11 HB3 0.00 0.04 0.10 -0.04 1.41 1.51 2g3aA1 GLU 12 H 0.00 0.11 -0.03 -0.55 8.60 8.13 2g3aA1 GLU 12 HA -0.00 0.12 0.42 -0.75 4.29 4.08 2g3aA1 GLU 12 HB2 -0.00 -0.03 0.08 -0.04 2.09 2.10 2g3aA1 GLU 12 HB3 -0.00 0.09 -0.02 -0.04 1.99 2.01 2g3aA1 GLU 12 HG2 -0.00 0.07 0.02 -0.04 2.34 2.39 2g3aA1 GLU 12 HG3 -0.00 0.03 0.02 -0.04 2.34 2.35 2g3aA1 ALA 13 H -0.00 0.05 -0.26 -0.55 8.40 7.63 2g3aA1 ALA 13 HA -0.01 0.14 0.53 -0.75 4.34 4.25 2g3aA1 ALA 13 HB3 -0.01 0.04 0.05 -0.04 1.41 1.45 2g3aA1 GLU 14 H 0.00 0.50 -0.06 -0.55 8.60 8.49 2g3aA1 GLU 14 HA 0.00 0.07 0.46 -0.75 4.29 4.07 2g3aA1 GLU 14 HB2 0.00 0.07 0.18 -0.04 2.09 2.31 2g3aA1 GLU 14 HB3 0.01 -0.01 0.01 -0.04 1.99 1.95 2g3aA1 GLU 14 HG2 0.01 0.02 0.04 -0.04 2.34 2.37 2g3aA1 GLU 14 HG3 0.00 0.03 0.09 -0.04 2.34 2.42 2g3aA1 LYS 15 H 0.00 0.56 -0.10 -0.55 8.42 8.33 2g3aA1 LYS 15 HA 0.00 0.01 0.57 -0.75 4.32 4.15 2g3aA1 LYS 15 HB2 0.00 0.06 0.14 -0.04 1.87 2.03 2g3aA1 LYS 15 HB3 0.00 0.08 0.15 -0.04 1.79 1.98 2g3aA1 LYS 15 HG2 0.00 0.01 -0.10 -0.04 1.46 1.32 2g3aA1 LYS 15 HG3 0.00 -0.03 0.07 -0.04 1.46 1.46 2g3aA1 LYS 15 HD2 0.00 -0.02 -0.01 -0.04 1.69 1.63 2g3aA1 LYS 15 HD3 0.00 0.00 -0.01 -0.04 1.68 1.63 2g3aA1 LYS 15 HE2 0.00 -0.00 -0.00 -0.04 2.99 2.95 2g3aA1 LYS 15 HE3 0.00 0.00 -0.01 -0.04 2.99 2.94 2g3aA1 ALA 16 H -0.00 0.39 -0.27 -0.55 8.40 7.96 2g3aA1 ALA 16 HA -0.00 0.01 0.35 -0.75 4.34 3.94 2g3aA1 ALA 16 HB3 -0.01 0.03 0.15 -0.04 1.41 1.54 2g3aA1 ILE 17 H -0.00 0.16 -0.55 -0.55 8.25 7.31 2g3aA1 ILE 17 HA -0.01 0.14 0.83 -0.75 4.18 4.39 2g3aA1 ILE 17 HB -0.00 0.06 0.14 -0.04 1.89 2.05 2g3aA1 ILE 17 HG12 -0.02 -0.00 -0.00 -0.04 1.49 1.43 2g3aA1 ILE 17 HG13 -0.02 0.07 -0.08 -0.04 1.21 1.14 2g3aA1 ILE 17 HG23 -0.01 -0.02 -0.08 -0.04 0.93 0.79 2g3aA1 ILE 17 HD13 -0.01 -0.02 -0.03 -0.04 0.88 0.78 2g3aA1 ARG 18 H 0.00 0.51 0.11 -0.55 8.46 8.53 2g3aA1 ARG 18 HA 0.01 0.02 0.45 -0.75 4.34 4.07 2g3aA1 ARG 18 HB2 0.01 0.08 0.16 -0.04 1.90 2.11 2g3aA1 ARG 18 HB3 0.01 -0.01 0.18 -0.04 1.80 1.94 2g3aA1 ARG 18 HG2 0.02 -0.05 -0.08 -0.04 1.67 1.52 2g3aA1 ARG 18 HG3 0.01 -0.00 0.04 -0.04 1.67 1.68 2g3aA1 ARG 18 HD2 0.01 -0.01 -0.03 -0.04 3.22 3.15 2g3aA1 ARG 18 HD3 0.01 -0.00 -0.03 -0.04 3.22 3.16 2g3aA1 ASP 19 H 0.01 0.72 0.04 -0.55 8.40 8.62 2g3aA1 ASP 19 HA 0.02 -0.02 0.34 -0.75 4.63 4.22 2g3aA1 ASP 19 HB2 0.01 0.13 0.12 -0.04 2.71 2.92 2g3aA1 ASP 19 HB3 0.01 -0.04 0.01 -0.04 2.70 2.64 2g3aA1 PRO 20 HA 0.04 0.02 0.47 -0.51 4.44 4.46 2g3aA1 PRO 20 HB2 0.01 0.02 -0.01 -0.04 2.28 2.27 2g3aA1 PRO 20 HB3 0.01 0.00 0.09 -0.04 2.02 2.09 2g3aA1 PRO 20 HG2 -0.00 0.14 0.02 -0.04 2.03 2.15 2g3aA1 PRO 20 HG3 -0.00 0.14 0.09 -0.04 2.03 2.21 2g3aA1 PRO 20 HD2 0.01 -0.00 -0.57 -0.04 3.68 3.07 2g3aA1 PRO 20 HD3 0.01 0.08 0.02 -0.04 3.65 3.71 2g3aA1 LEU 21 H 0.03 0.40 -0.34 -0.55 8.37 7.91 2g3aA1 LEU 21 HA 0.06 0.03 0.52 -0.75 4.35 4.20 2g3aA1 LEU 21 HB2 0.00 0.04 0.11 -0.04 1.64 1.75 2g3aA1 LEU 21 HB3 0.03 0.12 0.18 -0.04 1.64 1.93 2g3aA1 LEU 21 HG 0.07 -0.02 -0.19 -0.04 1.64 1.46 2g3aA1 LEU 21 HD13 0.03 -0.01 0.03 -0.04 0.93 0.93 2g3aA1 LEU 21 HD23 0.01 -0.01 -0.03 -0.04 0.89 0.82 2g3aA1 VAL 22 H 0.05 0.69 0.03 -0.55 8.24 8.46 2g3aA1 VAL 22 HA 0.08 0.02 0.54 -0.75 4.13 4.01 2g3aA1 VAL 22 HB 0.04 0.12 0.17 -0.04 2.12 2.41 2g3aA1 VAL 22 HG13 0.04 -0.02 -0.04 -0.04 0.97 0.90 2g3aA1 VAL 22 HG23 0.03 0.05 0.04 -0.04 0.95 1.02 2g3aA1 ALA 23 H 0.06 0.58 -0.09 -0.55 8.40 8.41 2g3aA1 ALA 23 HA 0.04 -0.00 0.40 -0.75 4.34 4.02 2g3aA1 ALA 23 HB3 0.04 0.01 0.09 -0.04 1.41 1.51 2g3aA1 TYR 24 H 0.18 0.63 -0.12 -0.55 8.29 8.43 2g3aA1 TYR 24 HA -0.02 -0.00 0.50 -0.75 4.56 4.28 2g3aA1 TYR 24 HB2 0.00 0.02 0.15 -0.04 3.06 3.19 2g3aA1 TYR 24 HB3 0.02 0.12 0.21 -0.04 2.98 3.30 2g3aA1 TYR 24 HD2 0.03 0.03 -0.10 -0.04 7.15 7.06 2g3aA1 TYR 24 HE2 0.02 -0.01 -0.03 -0.04 6.85 6.79 2g3aA1 ASN 25 H 0.21 0.56 -0.16 -0.55 8.53 8.59 2g3aA1 ASN 25 HA 0.21 0.02 0.50 -0.75 4.76 4.73 2g3aA1 ASN 25 HB2 0.16 0.07 0.19 -0.04 2.88 3.26 2g3aA1 ASN 25 HB3 0.25 -0.01 0.01 -0.04 2.79 3.00 2g3aA1 ASN 25 HD21 0.13 -0.06 -0.04 -0.04 7.03 7.02 2g3aA1 ASN 25 HD22 0.11 -0.04 -0.05 -0.04 7.74 7.72 2g3aA1 LEU 26 H 0.05 0.59 -0.10 -0.55 8.37 8.37 2g3aA1 LEU 26 HA 0.04 0.21 0.38 -0.75 4.35 4.23 2g3aA1 LEU 26 HB2 0.03 -0.04 0.08 -0.04 1.64 1.67 2g3aA1 LEU 26 HB3 0.01 0.13 0.16 -0.04 1.64 1.90 2g3aA1 LEU 26 HG -0.01 0.03 -0.31 -0.04 1.64 1.31 2g3aA1 LEU 26 HD13 0.02 -0.03 -0.16 -0.04 0.93 0.73 2g3aA1 LEU 26 HD23 0.01 -0.01 -0.03 -0.04 0.89 0.82 2g3aA1 ALA 27 H -0.09 0.49 -0.17 -0.55 8.40 8.08 2g3aA1 ALA 27 HA -0.09 -0.01 0.35 -0.75 4.34 3.84 2g3aA1 ALA 27 HB3 -0.14 0.01 0.12 -0.04 1.41 1.35 2g3aA1 ARG 28 H -0.36 0.34 -0.26 -0.55 8.46 7.63 2g3aA1 ARG 28 HA -0.39 0.08 0.60 -0.75 4.34 3.88 2g3aA1 ARG 28 HB2 -0.86 -0.05 0.07 -0.04 1.90 1.02 2g3aA1 ARG 28 HB3 -1.05 0.05 0.14 -0.04 1.80 0.90 2g3aA1 ARG 28 HG2 -1.94 0.02 -0.20 -0.04 1.67 -0.49 2g3aA1 ARG 28 HG3 -0.61 -0.03 0.06 -0.04 1.67 1.04 2g3aA1 ARG 28 HD2 -0.44 -0.03 -0.01 -0.04 3.22 2.70 2g3aA1 ARG 28 HD3 -0.63 -0.01 -0.03 -0.04 3.22 2.51 2g3aA1 PHE 29 H -0.11 0.66 0.06 -0.55 8.34 8.39 2g3aA1 PHE 29 HA -0.03 0.13 0.83 -0.75 4.62 4.80 2g3aA1 PHE 29 HB2 -0.01 0.13 0.06 -0.04 3.15 3.28 2g3aA1 PHE 29 HB3 -0.01 -0.05 0.12 -0.04 3.06 3.08 2g3aA1 PHE 29 HD2 -0.01 0.03 0.03 -0.04 7.28 7.29 2g3aA1 PHE 29 HE2 0.06 -0.03 -0.03 -0.04 7.38 7.33 2g3aA1 PHE 29 HZ 0.05 -0.04 -0.03 -0.04 7.32 7.26 2g3aA1 GLY 30 H 0.00 0.27 -0.13 -0.55 8.43 8.02 2g3aA1 GLY 30 HA2 0.01 0.04 0.35 -0.51 4.01 3.90 2g3aA1 GLY 30 HA3 0.04 0.05 0.46 -0.51 4.01 4.05 2g3aA1 GLU 31 H 0.03 0.07 0.15 -0.55 8.60 8.31 2g3aA1 GLU 31 HA 0.04 -0.03 0.39 -0.75 4.29 3.94 2g3aA1 GLU 31 HB2 0.04 0.06 0.14 -0.04 2.09 2.28 2g3aA1 GLU 31 HB3 0.04 -0.12 0.05 -0.04 1.99 1.91 2g3aA1 GLU 31 HG2 0.02 -0.02 0.07 -0.04 2.34 2.38 2g3aA1 GLU 31 HG3 0.02 0.02 0.10 -0.04 2.34 2.44 2g3aA1 SER 32 H 0.05 0.06 0.22 -0.55 8.46 8.24 2g3aA1 SER 32 HA 0.07 0.27 0.74 -0.75 4.49 4.82 2g3aA1 SER 32 HB2 0.07 0.01 0.09 -0.04 3.95 4.08 2g3aA1 SER 32 HB3 0.06 0.10 0.09 -0.04 3.93 4.14 2g3aA1 ASP 33 H 0.05 0.01 -0.02 -0.55 8.40 7.90 2g3aA1 ASP 33 HA 0.05 0.02 0.28 -0.75 4.63 4.22 2g3aA1 ASP 33 HB2 0.07 0.10 0.03 -0.04 2.71 2.86 2g3aA1 ASP 33 HB3 0.06 0.05 0.19 -0.04 2.70 2.96 2g3aA1 LYS 34 H 0.05 -0.10 -0.20 -0.55 8.42 7.63 2g3aA1 LYS 34 HA 0.11 0.39 0.61 -0.75 4.32 4.67 2g3aA1 LYS 34 HB2 0.03 -0.04 0.05 -0.04 1.87 1.87 2g3aA1 LYS 34 HB3 0.01 -0.07 0.08 -0.04 1.79 1.76 2g3aA1 LYS 34 HG2 -0.05 -0.04 -0.29 -0.04 1.46 1.04 2g3aA1 LYS 34 HG3 -0.06 0.08 -0.09 -0.04 1.46 1.34 2g3aA1 LYS 34 HD2 -0.13 0.01 -0.06 -0.04 1.69 1.47 2g3aA1 LYS 34 HD3 -0.08 -0.04 -0.06 -0.04 1.68 1.45 2g3aA1 LYS 34 HE2 -0.23 -0.04 -0.11 -0.04 2.99 2.57 2g3aA1 LYS 34 HE3 -0.98 0.04 -0.13 -0.04 2.99 1.87 2g3aA1 ARG 35 H 0.13 0.52 0.35 -0.55 8.46 8.90 2g3aA1 ARG 35 HA 0.05 0.01 0.88 -0.75 4.34 4.53 2g3aA1 ARG 35 HB2 0.06 0.07 -0.21 -0.04 1.90 1.78 2g3aA1 ARG 35 HB3 0.08 0.01 0.15 -0.04 1.80 2.00 2g3aA1 ARG 35 HG2 0.05 0.18 -0.08 -0.04 1.67 1.78 2g3aA1 ARG 35 HG3 0.04 -0.08 0.07 -0.04 1.67 1.66 2g3aA1 ARG 35 HD2 0.04 -0.02 -0.01 -0.04 3.22 3.19 2g3aA1 ARG 35 HD3 0.05 0.03 -0.00 -0.04 3.22 3.25 2g3aA1 ASP 36 H 0.05 0.08 0.17 -0.55 8.40 8.15 2g3aA1 ASP 36 HA 0.12 0.12 0.57 -0.75 4.63 4.68 2g3aA1 ASP 36 HB2 0.04 -0.02 0.12 -0.04 2.71 2.81 2g3aA1 ASP 36 HB3 0.05 -0.01 0.09 -0.04 2.70 2.79 2g3aA1 LEU 37 H 0.08 0.58 0.16 -0.55 8.37 8.64 2g3aA1 LEU 37 HA 0.03 0.12 0.62 -0.75 4.35 4.37 2g3aA1 LEU 37 HB2 0.06 0.08 -0.21 -0.04 1.64 1.53 2g3aA1 LEU 37 HB3 0.03 -0.09 -0.06 -0.04 1.64 1.47 2g3aA1 LEU 37 HG 0.03 0.03 0.01 -0.04 1.64 1.67 2g3aA1 LEU 37 HD13 0.04 0.00 -0.10 -0.04 0.93 0.83 2g3aA1 LEU 37 HD23 0.01 0.00 -0.26 -0.04 0.89 0.60 2g3aA1 ASN 38 H 0.02 0.22 0.12 -0.55 8.53 8.34 2g3aA1 ASN 38 HA 0.00 0.29 1.11 -0.75 4.76 5.41 2g3aA1 ASN 38 HB2 0.01 -0.03 0.05 -0.04 2.88 2.88 2g3aA1 ASN 38 HB3 0.01 0.05 0.08 -0.04 2.79 2.89 2g3aA1 ASN 38 HD21 0.02 -0.01 -0.01 -0.04 7.03 6.99 2g3aA1 ASN 38 HD22 0.02 0.02 -0.01 -0.04 7.74 7.72 2g3aA1 ILE 39 H 0.00 0.66 0.36 -0.55 8.25 8.72 2g3aA1 ILE 39 HA 0.00 0.16 0.83 -0.75 4.18 4.41 2g3aA1 ILE 39 HB -0.01 -0.11 0.20 -0.04 1.89 1.93 2g3aA1 ILE 39 HG12 -0.00 0.02 0.01 -0.04 1.49 1.48 2g3aA1 ILE 39 HG13 -0.00 -0.02 -0.58 -0.04 1.21 0.57 2g3aA1 ILE 39 HG23 -0.00 0.00 -0.11 -0.04 0.93 0.78 2g3aA1 ILE 39 HD13 -0.01 0.01 -0.00 -0.04 0.88 0.83 2g3aA1 THR 40 H 0.01 0.20 0.12 -0.55 8.28 8.06 2g3aA1 THR 40 HA 0.02 0.25 1.13 -0.75 4.39 5.04 2g3aA1 THR 40 HB 0.01 0.02 -0.04 -0.04 4.32 4.27 2g3aA1 THR 40 HG23 0.01 0.00 -0.05 -0.04 1.22 1.14 2g3aA1 ILE 41 H 0.03 0.60 0.23 -0.55 8.25 8.56 2g3aA1 ILE 41 HA 0.01 0.16 0.79 -0.75 4.18 4.38 2g3aA1 ILE 41 HB 0.03 -0.12 0.03 -0.04 1.89 1.79 2g3aA1 ILE 41 HG12 0.00 0.08 -0.10 -0.04 1.49 1.43 2g3aA1 ILE 41 HG13 0.01 -0.01 -0.27 -0.04 1.21 0.91 2g3aA1 ILE 41 HG23 0.01 0.01 -0.16 -0.04 0.93 0.74 2g3aA1 ILE 41 HD13 -0.00 0.00 -0.07 -0.04 0.88 0.77 2g3aA1 ARG 42 H 0.01 0.26 0.08 -0.55 8.46 8.26 2g3aA1 ARG 42 HA 0.01 0.38 0.96 -0.75 4.34 4.94 2g3aA1 ARG 42 HB2 0.01 0.01 -0.01 -0.04 1.90 1.86 2g3aA1 ARG 42 HB3 0.01 -0.03 -0.22 -0.04 1.80 1.51 2g3aA1 ARG 42 HG2 0.01 0.04 -0.52 -0.04 1.67 1.16 2g3aA1 ARG 42 HG3 0.01 -0.15 -0.63 -0.04 1.67 0.86 2g3aA1 ARG 42 HD2 0.01 0.01 -0.09 -0.04 3.22 3.10 2g3aA1 ARG 42 HD3 0.01 0.05 -0.09 -0.04 3.22 3.15 2g3aA1 ASN 43 H 0.01 0.41 0.15 -0.55 8.53 8.55 2g3aA1 ASN 43 HA 0.01 0.19 0.56 -0.75 4.76 4.77 2g3aA1 ASN 43 HB2 0.01 -0.11 0.20 -0.04 2.88 2.94 2g3aA1 ASN 43 HB3 0.01 0.08 0.08 -0.04 2.79 2.92 2g3aA1 ASN 43 HD21 0.01 0.01 -0.03 -0.04 7.03 6.97 2g3aA1 ASN 43 HD22 0.01 0.06 -0.01 -0.04 7.74 7.76 2g3aA1 ASP 44 H 0.01 0.15 0.15 -0.55 8.40 8.15 2g3aA1 ASP 44 HA 0.00 0.16 0.41 -0.75 4.63 4.45 2g3aA1 ASP 44 HB2 0.00 -0.04 0.14 -0.04 2.71 2.77 2g3aA1 ASP 44 HB3 0.00 0.05 0.01 -0.04 2.70 2.72 2g3aA1 ASP 45 H 0.00 -0.00 -0.26 -0.55 8.40 7.60 2g3aA1 ASP 45 HA 0.00 0.31 0.96 -0.75 4.63 5.15 2g3aA1 ASP 45 HB2 0.00 0.04 0.18 -0.04 2.71 2.90 2g3aA1 ASP 45 HB3 0.00 0.04 0.03 -0.04 2.70 2.73 2g3aA1 ASN 46 H 0.01 0.49 -0.43 -0.55 8.53 8.04 2g3aA1 ASN 46 HA 0.01 0.10 0.17 -0.75 4.76 4.29 2g3aA1 ASN 46 HB2 0.00 0.00 -0.27 -0.04 2.88 2.57 2g3aA1 ASN 46 HB3 0.00 0.13 -0.02 -0.04 2.79 2.87 2g3aA1 ASN 46 HD21 0.00 -0.02 0.02 -0.04 7.03 6.99 2g3aA1 ASN 46 HD22 0.00 0.01 0.00 -0.04 7.74 7.72 2g3aA1 SER 47 H 0.01 -0.08 -0.49 -0.55 8.46 7.35 2g3aA1 SER 47 HA 0.01 0.12 0.57 -0.75 4.49 4.44 2g3aA1 SER 47 HB2 0.01 -0.15 0.01 -0.04 3.95 3.78 2g3aA1 SER 47 HB3 0.01 0.11 -0.12 -0.04 3.93 3.89 2g3aA1 VAL 48 H 0.01 0.15 0.18 -0.55 8.24 8.02 2g3aA1 VAL 48 HA 0.02 0.23 0.69 -0.75 4.13 4.31 2g3aA1 VAL 48 HB 0.01 -0.03 0.17 -0.04 2.12 2.22 2g3aA1 VAL 48 HG13 0.02 -0.01 -0.01 -0.04 0.97 0.93 2g3aA1 VAL 48 HG23 0.01 0.01 0.03 -0.04 0.95 0.96 2g3aA1 THR 49 H 0.04 0.75 0.43 -0.55 8.28 8.96 2g3aA1 THR 49 HA 0.06 0.15 0.84 -0.75 4.39 4.69 2g3aA1 THR 49 HB 0.08 -0.07 0.10 -0.04 4.32 4.39 2g3aA1 THR 49 HG23 0.03 0.01 -0.10 -0.04 1.22 1.12 2g3aA1 GLY 50 H 0.07 0.25 0.26 -0.55 8.43 8.47 2g3aA1 GLY 50 HA2 0.29 0.03 0.38 -0.51 4.01 4.19 2g3aA1 GLY 50 HA3 0.21 0.14 0.41 -0.51 4.01 4.26 2g3aA1 GLY 51 H 0.11 0.63 0.41 -0.55 8.43 9.03 2g3aA1 GLY 51 HA2 0.02 0.00 0.33 -0.51 4.01 3.85 2g3aA1 GLY 51 HA3 0.03 0.33 1.12 -0.51 4.01 4.98 2g3aA1 LEU 52 H 0.00 0.67 0.44 -0.55 8.37 8.94 2g3aA1 LEU 52 HA -0.02 0.29 1.08 -0.75 4.35 4.95 2g3aA1 LEU 52 HB2 -0.03 -0.06 -0.07 -0.04 1.64 1.44 2g3aA1 LEU 52 HB3 -0.02 -0.02 0.14 -0.04 1.64 1.69 2g3aA1 LEU 52 HG -0.09 0.08 0.05 -0.04 1.64 1.65 2g3aA1 LEU 52 HD13 -0.08 0.04 -0.18 -0.04 0.93 0.67 2g3aA1 LEU 52 HD23 -0.05 -0.02 -0.31 -0.04 0.89 0.47 2g3aA1 VAL 53 H -0.04 0.66 0.40 -0.55 8.24 8.71 2g3aA1 VAL 53 HA -0.01 0.15 1.01 -0.75 4.13 4.53 2g3aA1 VAL 53 HB -0.02 -0.10 0.19 -0.04 2.12 2.15 2g3aA1 VAL 53 HG13 0.02 0.00 -0.04 -0.04 0.97 0.92 2g3aA1 VAL 53 HG23 0.00 -0.00 -0.15 -0.04 0.95 0.77 2g3aA1 GLY 54 H 0.01 0.46 0.29 -0.55 8.43 8.64 2g3aA1 GLY 54 HA2 -0.07 -0.04 0.58 -0.51 4.01 3.97 2g3aA1 GLY 54 HA3 -0.11 0.16 0.69 -0.51 4.01 4.24 2g3aA1 HIS 55 H -0.18 0.64 0.44 -0.55 8.41 8.76 2g3aA1 HIS 55 HA 0.05 0.09 0.54 -0.75 4.63 4.55 2g3aA1 HIS 55 HB2 0.07 0.05 -0.07 -0.04 3.26 3.28 2g3aA1 HIS 55 HB3 0.06 0.01 -0.10 -0.04 3.20 3.13 2g3aA1 HIS 55 HD2 0.13 0.07 -0.55 -0.04 6.97 6.57 2g3aA1 HIS 55 HE1 0.22 -0.02 -0.10 -0.04 7.75 7.81 2g3aA1 THR 56 H 0.18 0.61 0.32 -0.55 8.28 8.84 2g3aA1 THR 56 HA 0.15 0.36 1.15 -0.75 4.39 5.30 2g3aA1 THR 56 HB 0.12 0.01 -0.09 -0.04 4.32 4.33 2g3aA1 THR 56 HG23 0.10 -0.02 -0.13 -0.04 1.22 1.13 2g3aA1 ALA 57 H 0.24 0.70 0.25 -0.55 8.40 9.05 2g3aA1 ALA 57 HA 0.16 0.23 0.37 -0.75 4.34 4.34 2g3aA1 ALA 57 HB3 0.23 -0.02 -0.06 -0.04 1.41 1.51 2g3aA1 ARG 58 H 0.12 0.69 0.22 -0.55 8.46 8.93 2g3aA1 ARG 58 HA 0.11 0.08 0.35 -0.75 4.34 4.13 2g3aA1 ARG 58 HB2 0.11 0.06 -0.16 -0.04 1.90 1.88 2g3aA1 ARG 58 HB3 0.09 0.01 0.18 -0.04 1.80 2.04 2g3aA1 ARG 58 HG2 0.07 0.15 0.09 -0.04 1.67 1.95 2g3aA1 ARG 58 HG3 0.08 -0.12 -0.01 -0.04 1.67 1.58 2g3aA1 ARG 58 HD2 -0.01 -0.05 -0.07 -0.04 3.22 3.06 2g3aA1 ARG 58 HD3 -0.02 0.04 -0.02 -0.04 3.22 3.18 2g3aA1 GLY 59 H 0.14 0.05 -0.35 -0.55 8.43 7.72 2g3aA1 GLY 59 HA2 0.04 0.04 0.22 -0.51 4.01 3.80 2g3aA1 GLY 59 HA3 0.10 0.11 0.39 -0.51 4.01 4.10 2g3aA1 TRP 60 H 0.33 0.36 -0.26 -0.55 7.97 7.85 2g3aA1 TRP 60 HA 0.01 0.44 1.07 -0.75 4.62 5.39 2g3aA1 TRP 60 HB2 0.12 0.01 -0.03 -0.04 3.23 3.29 2g3aA1 TRP 60 HB3 0.23 -0.03 -0.15 -0.04 3.23 3.23 2g3aA1 TRP 60 HD1 -0.01 0.24 -0.15 -0.04 7.22 7.26 2g3aA1 TRP 60 HE1 -0.06 -0.05 -0.03 -0.04 10.20 10.03 2g3aA1 TRP 60 HE3 0.13 -0.02 -0.50 -0.04 7.59 7.16 2g3aA1 TRP 60 HZ2 -0.08 -0.04 -0.03 -0.04 7.44 7.26 2g3aA1 TRP 60 HZ3 -0.01 0.01 -0.11 -0.04 7.13 6.97 2g3aA1 TRP 60 HH2 -0.08 -0.08 -0.07 -0.04 7.19 6.93 2g3aA1 LEU 61 H 0.14 0.75 0.40 -0.55 8.37 9.12 2g3aA1 LEU 61 HA 0.11 0.17 0.94 -0.75 4.35 4.82 2g3aA1 LEU 61 HB2 0.16 -0.00 0.05 -0.04 1.64 1.80 2g3aA1 LEU 61 HB3 0.21 0.04 0.18 -0.04 1.64 2.03 2g3aA1 LEU 61 HG 0.05 -0.09 -0.44 -0.04 1.64 1.13 2g3aA1 LEU 61 HD13 0.01 0.02 -0.13 -0.04 0.93 0.79 2g3aA1 LEU 61 HD23 0.14 0.01 -0.24 -0.04 0.89 0.76 2g3aA1 TYR 62 H -0.11 0.74 0.39 -0.55 8.29 8.76 2g3aA1 TYR 62 HA -0.60 0.25 0.95 -0.75 4.56 4.41 2g3aA1 TYR 62 HB2 -0.57 0.03 -0.00 -0.04 3.06 2.48 2g3aA1 TYR 62 HB3 -0.74 -0.05 0.14 -0.04 2.98 2.29 2g3aA1 TYR 62 HD2 -0.70 0.01 -0.11 -0.04 7.15 6.31 2g3aA1 TYR 62 HE2 -0.04 -0.09 -0.09 -0.04 6.85 6.59 2g3aA1 VAL 63 H -0.50 0.58 0.24 -0.55 8.24 8.02 2g3aA1 VAL 63 HA -0.35 0.09 0.92 -0.75 4.13 4.04 2g3aA1 VAL 63 HB -0.39 -0.01 0.15 -0.04 2.12 1.83 2g3aA1 VAL 63 HG13 -0.25 -0.02 -0.19 -0.04 0.97 0.47 2g3aA1 VAL 63 HG23 -0.12 0.01 -0.12 -0.04 0.95 0.69 2g3aA1 GLN 64 H -0.36 0.56 0.50 -0.55 8.47 8.62 2g3aA1 GLN 64 HA -0.59 0.10 0.71 -0.75 4.36 3.82 2g3aA1 GLN 64 HB2 -0.07 -0.03 0.00 -0.04 2.15 2.02 2g3aA1 GLN 64 HB3 -0.07 0.05 0.06 -0.04 2.02 2.02 2g3aA1 GLN 64 HG2 0.02 -0.01 -0.13 -0.04 2.40 2.23 2g3aA1 GLN 64 HG3 0.20 -0.02 -0.01 -0.04 2.39 2.53 2g3aA1 GLN 64 HE21 0.05 -0.03 -0.06 -0.04 6.97 6.90 2g3aA1 GLN 64 HE22 0.06 -0.01 -0.06 -0.04 7.69 7.63 2g3aA1 LEU 65 H -0.13 0.50 0.38 -0.55 8.37 8.59 2g3aA1 LEU 65 HA -0.04 0.21 0.94 -0.75 4.35 4.70 2g3aA1 LEU 65 HB2 -0.02 -0.09 0.04 -0.04 1.64 1.53 2g3aA1 LEU 65 HB3 0.00 0.01 0.00 -0.04 1.64 1.61 2g3aA1 LEU 65 HG -0.01 -0.06 -0.28 -0.04 1.64 1.25 2g3aA1 LEU 65 HD13 -0.00 -0.01 -0.07 -0.04 0.93 0.81 2g3aA1 LEU 65 HD23 -0.00 0.05 -0.03 -0.04 0.89 0.87 2g3aA1 LEU 66 H 0.02 0.28 0.15 -0.55 8.37 8.27 2g3aA1 LEU 66 HA 0.02 0.34 0.88 -0.75 4.35 4.83 2g3aA1 LEU 66 HB2 -0.05 0.03 -0.15 -0.04 1.64 1.43 2g3aA1 LEU 66 HB3 0.04 -0.05 0.09 -0.04 1.64 1.68 2g3aA1 LEU 66 HG -0.02 0.08 -0.00 -0.04 1.64 1.66 2g3aA1 LEU 66 HD13 -0.02 0.02 -0.07 -0.04 0.93 0.81 2g3aA1 LEU 66 HD23 -0.01 -0.03 -0.23 -0.04 0.89 0.57 2g3aA1 PHE 67 H 0.12 0.70 0.31 -0.55 8.34 8.92 2g3aA1 PHE 67 HA -0.02 0.13 0.92 -0.75 4.62 4.90 2g3aA1 PHE 67 HB2 -0.02 0.02 -0.08 -0.04 3.15 3.03 2g3aA1 PHE 67 HB3 -0.02 -0.06 0.10 -0.04 3.06 3.04 2g3aA1 PHE 67 HD2 -0.02 -0.02 0.00 -0.04 7.28 7.20 2g3aA1 PHE 67 HE2 -0.01 0.02 -0.00 -0.04 7.38 7.34 2g3aA1 PHE 67 HZ -0.01 -0.08 0.01 -0.04 7.32 7.20 2g3aA1 VAL 68 H -0.57 0.20 0.13 -0.55 8.24 7.45 2g3aA1 VAL 68 HA -0.22 0.18 0.92 -0.75 4.13 4.26 2g3aA1 VAL 68 HB -0.25 -0.03 0.11 -0.04 2.12 1.91 2g3aA1 VAL 68 HG13 -0.13 0.05 -0.08 -0.04 0.97 0.76 2g3aA1 VAL 68 HG23 -0.10 -0.05 -0.17 -0.04 0.95 0.59 2g3aA1 PRO 69 HA -0.08 0.04 0.48 -0.51 4.44 4.37 2g3aA1 PRO 69 HB2 -0.02 -0.04 -0.03 -0.04 2.28 2.15 2g3aA1 PRO 69 HB3 0.07 0.03 0.10 -0.04 2.02 2.18 2g3aA1 PRO 69 HG2 0.02 -0.02 -0.06 -0.04 2.03 1.93 2g3aA1 PRO 69 HG3 0.12 0.37 -0.14 -0.04 2.03 2.33 2g3aA1 PRO 69 HD2 -0.08 0.08 0.12 -0.04 3.68 3.75 2g3aA1 PRO 69 HD3 -0.05 0.16 0.14 -0.04 3.65 3.86 2g3aA1 GLU 70 H 0.01 0.09 0.18 -0.55 8.60 8.34 2g3aA1 GLU 70 HA -0.08 0.08 0.34 -0.75 4.29 3.88 2g3aA1 GLU 70 HB2 0.03 -0.02 0.18 -0.04 2.09 2.24 2g3aA1 GLU 70 HB3 0.01 -0.03 0.08 -0.04 1.99 2.01 2g3aA1 GLU 70 HG2 -0.01 0.05 -0.04 -0.04 2.34 2.30 2g3aA1 GLU 70 HG3 -0.01 -0.01 0.07 -0.04 2.34 2.35 2g3aA1 ALA 71 H -0.01 -0.04 -0.28 -0.55 8.40 7.53 2g3aA1 ALA 71 HA -0.02 0.09 0.17 -0.75 4.34 3.84 2g3aA1 ALA 71 HB3 -0.00 -0.01 0.05 -0.04 1.41 1.40 2g3aA1 ARG 73 HA -0.07 -0.26 0.24 -0.75 4.34 3.50 2g3aA1 ARG 73 HB2 -0.06 0.16 0.05 -0.04 1.90 2.01 2g3aA1 ARG 73 HB3 -0.07 -0.12 0.04 -0.04 1.80 1.61 2g3aA1 ARG 73 HG2 -0.14 -0.17 0.02 -0.04 1.67 1.35 2g3aA1 ARG 73 HG3 -0.14 0.26 -0.10 -0.04 1.67 1.65 2g3aA1 ARG 73 HD2 -0.08 0.03 0.02 -0.04 3.22 3.14 2g3aA1 ARG 73 HD3 -0.11 -0.09 0.01 -0.04 3.22 2.99 2g3aA1 GLY 74 H -0.05 -0.00 0.14 -0.55 8.43 7.97 2g3aA1 GLY 74 HA2 -0.02 -0.05 0.35 -0.51 4.01 3.78 2g3aA1 GLY 74 HA3 -0.02 0.16 0.53 -0.51 4.01 4.16 2g3aA1 GLN 75 H -0.03 -0.15 -0.02 -0.55 8.47 7.73 2g3aA1 GLN 75 HA -0.01 0.24 0.77 -0.75 4.36 4.61 2g3aA1 GLN 75 HB2 -0.02 -0.03 -0.16 -0.04 2.15 1.90 2g3aA1 GLN 75 HB3 -0.01 -0.01 0.08 -0.04 2.02 2.04 2g3aA1 GLN 75 HG2 -0.01 -0.04 -0.03 -0.04 2.40 2.28 2g3aA1 GLN 75 HG3 -0.02 0.16 -0.56 -0.04 2.39 1.92 2g3aA1 GLN 75 HE21 -0.02 0.20 0.26 -0.04 6.97 7.37 2g3aA1 GLN 75 HE22 -0.02 0.14 0.11 -0.04 7.69 7.88 2g3aA1 GLY 76 H -0.01 0.04 0.04 -0.55 8.43 7.96 2g3aA1 GLY 76 HA2 0.01 0.02 0.30 -0.51 4.01 3.83 2g3aA1 GLY 76 HA3 0.01 0.19 0.37 -0.51 4.01 4.07 2g3aA1 ILE 77 H -0.02 -0.04 -0.25 -0.55 8.25 7.38 2g3aA1 ILE 77 HA -0.01 0.21 0.43 -0.75 4.18 4.05 2g3aA1 ILE 77 HB -0.05 -0.06 0.01 -0.04 1.89 1.75 2g3aA1 ILE 77 HG12 -0.03 -0.06 -0.19 -0.04 1.49 1.18 2g3aA1 ILE 77 HG13 -0.03 0.07 -0.11 -0.04 1.21 1.10 2g3aA1 ILE 77 HG23 -0.04 0.01 -0.15 -0.04 0.93 0.72 2g3aA1 ILE 77 HD13 -0.01 0.03 -0.13 -0.04 0.88 0.72 2g3aA1 ALA 78 H -0.03 0.02 -0.03 -0.55 8.40 7.81 2g3aA1 ALA 78 HA -0.03 0.10 0.45 -0.75 4.34 4.11 2g3aA1 ALA 78 HB3 -0.02 0.02 0.01 -0.04 1.41 1.38 2g3aA1 PRO 79 HA -0.08 0.09 0.50 -0.51 4.44 4.45 2g3aA1 PRO 79 HB2 0.09 0.13 -0.05 -0.04 2.28 2.42 2g3aA1 PRO 79 HB3 0.22 0.10 0.03 -0.04 2.02 2.33 2g3aA1 PRO 79 HG2 0.06 0.02 0.01 -0.04 2.03 2.08 2g3aA1 PRO 79 HG3 0.09 0.09 -0.01 -0.04 2.03 2.16 2g3aA1 PRO 79 HD2 0.01 -0.13 -0.43 -0.04 3.68 3.09 2g3aA1 PRO 79 HD3 0.01 0.01 0.01 -0.04 3.65 3.64 2g3aA1 LYS 80 H 0.01 0.32 -0.42 -0.55 8.42 7.77 2g3aA1 LYS 80 HA 0.03 0.03 0.42 -0.75 4.32 4.05 2g3aA1 LYS 80 HB2 0.01 0.09 0.13 -0.04 1.87 2.05 2g3aA1 LYS 80 HB3 -0.00 0.05 0.17 -0.04 1.79 1.97 2g3aA1 LYS 80 HG2 -0.00 0.01 -0.24 -0.04 1.46 1.18 2g3aA1 LYS 80 HG3 0.01 -0.03 0.02 -0.04 1.46 1.42 2g3aA1 LYS 80 HD2 0.00 0.02 -0.02 -0.04 1.69 1.65 2g3aA1 LYS 80 HD3 -0.00 -0.03 -0.04 -0.04 1.68 1.56 2g3aA1 LYS 80 HE2 -0.00 -0.00 -0.05 -0.04 2.99 2.89 2g3aA1 LYS 80 HE3 0.00 -0.00 -0.03 -0.04 2.99 2.92 2g3aA1 LEU 81 H -0.03 0.47 -0.10 -0.55 8.37 8.17 2g3aA1 LEU 81 HA -0.02 0.04 0.47 -0.75 4.35 4.08 2g3aA1 LEU 81 HB2 -0.04 0.06 0.12 -0.04 1.64 1.74 2g3aA1 LEU 81 HB3 -0.04 -0.05 -0.04 -0.04 1.64 1.47 2g3aA1 LEU 81 HG -0.02 0.14 0.02 -0.04 1.64 1.74 2g3aA1 LEU 81 HD13 -0.02 -0.04 -0.15 -0.04 0.93 0.68 2g3aA1 LEU 81 HD23 -0.01 -0.02 -0.06 -0.04 0.89 0.76 2g3aA1 LEU 82 H -0.13 0.45 -0.18 -0.55 8.37 7.96 2g3aA1 LEU 82 HA -0.14 0.00 0.37 -0.75 4.35 3.83 2g3aA1 LEU 82 HB2 -0.70 0.07 0.08 -0.04 1.64 1.05 2g3aA1 LEU 82 HB3 -0.85 -0.02 -0.08 -0.04 1.64 0.65 2g3aA1 LEU 82 HG -0.17 0.08 -0.03 -0.04 1.64 1.48 2g3aA1 LEU 82 HD13 -0.16 -0.03 -0.17 -0.04 0.93 0.53 2g3aA1 LEU 82 HD23 -0.21 -0.01 -0.10 -0.04 0.89 0.53 2g3aA1 ALA 83 H -0.03 0.55 -0.26 -0.55 8.40 8.10 2g3aA1 ALA 83 HA 0.19 0.00 0.35 -0.75 4.34 4.13 2g3aA1 ALA 83 HB3 0.13 0.02 0.11 -0.04 1.41 1.63 2g3aA1 ALA 85 HA 0.00 -0.11 0.25 -0.75 4.34 3.73 2g3aA1 ALA 85 HB3 -0.01 -0.00 -0.02 -0.04 1.41 1.34 2g3aA1 GLU 86 H 0.01 0.73 -0.60 -0.55 8.60 8.20 2g3aA1 GLU 86 HA -0.02 -0.01 0.37 -0.75 4.29 3.88 2g3aA1 GLU 86 HB2 0.09 0.02 0.01 -0.04 2.09 2.16 2g3aA1 GLU 86 HB3 0.02 0.08 0.10 -0.04 1.99 2.14 2g3aA1 GLU 86 HG2 -0.40 -0.02 -0.28 -0.04 2.34 1.60 2g3aA1 GLU 86 HG3 -0.99 -0.04 -0.05 -0.04 2.34 1.21 2g3aA1 GLU 87 H -0.05 0.70 0.21 -0.55 8.60 8.92 2g3aA1 GLU 87 HA -0.12 0.02 0.46 -0.75 4.29 3.89 2g3aA1 GLU 87 HB2 -0.05 0.08 0.14 -0.04 2.09 2.22 2g3aA1 GLU 87 HB3 -0.03 0.01 0.03 -0.04 1.99 1.96 2g3aA1 GLU 87 HG2 -0.04 -0.02 -0.22 -0.04 2.34 2.02 2g3aA1 GLU 87 HG3 -0.05 -0.03 0.03 -0.04 2.34 2.25 2g3aA1 GLU 88 H -0.03 0.20 -0.30 -0.55 8.60 7.93 2g3aA1 GLU 88 HA -0.01 0.02 0.43 -0.75 4.29 3.97 2g3aA1 GLU 88 HB2 -0.00 -0.03 0.04 -0.04 2.09 2.06 2g3aA1 GLU 88 HB3 0.00 0.13 0.08 -0.04 1.99 2.16 2g3aA1 GLU 88 HG2 0.01 -0.02 -0.01 -0.04 2.34 2.29 2g3aA1 GLU 88 HG3 0.02 0.03 -0.18 -0.04 2.34 2.18 2g3aA1 ALA 89 H -0.00 0.63 -0.11 -0.55 8.40 8.36 2g3aA1 ALA 89 HA 0.07 -0.01 0.35 -0.75 4.34 3.99 2g3aA1 ALA 89 HB3 0.17 0.02 0.02 -0.04 1.41 1.57 2g3aA1 ARG 90 H -0.16 0.74 -0.11 -0.55 8.46 8.39 2g3aA1 ARG 90 HA -0.02 0.13 0.44 -0.75 4.34 4.14 2g3aA1 ARG 90 HB2 -0.19 0.09 0.16 -0.04 1.90 1.92 2g3aA1 ARG 90 HB3 -0.14 -0.06 0.01 -0.04 1.80 1.57 2g3aA1 ARG 90 HG2 -0.43 0.01 0.03 -0.04 1.67 1.23 2g3aA1 ARG 90 HG3 -0.96 0.08 0.01 -0.04 1.67 0.76 2g3aA1 ARG 90 HD2 -0.34 -0.01 -0.10 -0.04 3.22 2.73 2g3aA1 ARG 90 HD3 -0.24 -0.05 -0.01 -0.04 3.22 2.88 2g3aA1 LYS 91 H -0.04 0.46 -0.20 -0.55 8.42 8.08 2g3aA1 LYS 91 HA -0.02 -0.01 0.44 -0.75 4.32 3.98 2g3aA1 LYS 91 HB2 -0.01 0.18 0.20 -0.04 1.87 2.20 2g3aA1 LYS 91 HB3 -0.01 -0.08 0.01 -0.04 1.79 1.68 2g3aA1 LYS 91 HG2 -0.03 -0.06 0.06 -0.04 1.46 1.39 2g3aA1 LYS 91 HG3 -0.03 0.18 0.05 -0.04 1.46 1.61 2g3aA1 LYS 91 HD2 -0.01 -0.02 -0.00 -0.04 1.69 1.62 2g3aA1 LYS 91 HD3 -0.01 -0.03 0.01 -0.04 1.68 1.61 2g3aA1 LYS 91 HE2 -0.01 -0.05 -0.02 -0.04 2.99 2.87 2g3aA1 LYS 91 HE3 -0.02 0.00 -0.02 -0.04 2.99 2.91 2g3aA1 ARG 92 H 0.02 0.43 -0.27 -0.55 8.46 8.08 2g3aA1 ARG 92 HA 0.02 0.01 0.45 -0.75 4.34 4.06 2g3aA1 ARG 92 HB2 0.05 0.08 0.06 -0.04 1.90 2.05 2g3aA1 ARG 92 HB3 0.05 -0.07 0.10 -0.04 1.80 1.84 2g3aA1 ARG 92 HG2 0.03 -0.08 -0.00 -0.04 1.67 1.58 2g3aA1 ARG 92 HG3 0.03 0.35 0.04 -0.04 1.67 2.04 2g3aA1 ARG 92 HD2 0.06 -0.04 -0.09 -0.04 3.22 3.11 2g3aA1 ARG 92 HD3 0.05 -0.02 -0.01 -0.04 3.22 3.20 2g3aA1 GLY 93 H 0.02 0.39 -0.76 -0.55 8.43 7.53 2g3aA1 GLY 93 HA2 0.01 0.05 0.30 -0.51 4.01 3.86 2g3aA1 GLY 93 HA3 0.02 -0.01 0.55 -0.51 4.01 4.05 2g3aA1 CYS 94 H 0.06 0.47 -0.09 -0.55 8.50 8.39 2g3aA1 CYS 94 HA -0.04 0.05 0.30 -0.75 4.58 4.14 2g3aA1 CYS 94 HB2 0.24 -0.10 -0.29 -0.04 2.97 2.78 2g3aA1 CYS 94 HB3 -0.09 0.26 -0.07 -0.04 2.97 3.02 2g3aA1 GLY 96 HA2 -2.27 -0.03 0.48 -0.51 4.01 1.68 2g3aA1 GLY 96 HA3 -1.90 -0.08 0.35 -0.51 4.01 1.88 2g3aA1 ALA 97 H -0.29 0.58 0.39 -0.55 8.40 8.53 2g3aA1 ALA 97 HA 0.30 0.24 1.07 -0.75 4.34 5.19 2g3aA1 ALA 97 HB3 0.27 -0.02 -0.02 -0.04 1.41 1.59 2g3aA1 TYR 98 H 0.38 0.79 0.46 -0.55 8.29 9.37 2g3aA1 TYR 98 HA 0.47 0.17 0.65 -0.75 4.56 5.09 2g3aA1 TYR 98 HB2 0.23 0.05 0.27 -0.04 3.06 3.57 2g3aA1 TYR 98 HB3 0.22 0.00 0.05 -0.04 2.98 3.21 2g3aA1 TYR 98 HD2 0.29 0.01 -0.12 -0.04 7.15 7.29 2g3aA1 TYR 98 HE2 -0.08 0.00 -0.15 -0.04 6.85 6.58 2g3aA1 ILE 99 H 0.31 0.52 0.40 -0.55 8.25 8.93 2g3aA1 ILE 99 HA -0.16 0.20 0.86 -0.75 4.18 4.33 2g3aA1 ILE 99 HB -0.58 0.02 -0.44 -0.04 1.89 0.86 2g3aA1 ILE 99 HG12 -0.60 0.03 -0.03 -0.04 1.49 0.85 2g3aA1 ILE 99 HG13 -0.47 0.18 0.16 -0.04 1.21 1.03 2g3aA1 ILE 99 HG23 -0.91 -0.01 -0.24 -0.04 0.93 -0.27 2g3aA1 ILE 99 HD13 -1.18 -0.02 -0.11 -0.04 0.88 -0.48 2g3aA1 ASP 100 H -0.11 0.34 0.27 -0.55 8.40 8.35 2g3aA1 ASP 100 HA -0.19 0.30 0.86 -0.75 4.63 4.85 2g3aA1 ASP 100 HB2 -0.80 -0.06 0.11 -0.04 2.71 1.92 2g3aA1 ASP 100 HB3 -0.55 0.00 0.03 -0.04 2.70 2.15 2g3aA1 THR 101 H -0.30 0.44 0.28 -0.55 8.28 8.14 2g3aA1 THR 101 HA -0.09 0.16 0.61 -0.75 4.39 4.32 2g3aA1 THR 101 HB 0.16 0.11 -0.38 -0.04 4.32 4.16 2g3aA1 THR 101 HG23 -0.06 -0.01 -0.35 -0.04 1.22 0.76 2g3aA1 ASN 103 HA -0.06 0.06 0.37 -0.75 4.76 4.38 2g3aA1 ASN 103 HB2 -0.06 0.10 0.18 -0.04 2.88 3.07 2g3aA1 ASN 103 HB3 -0.11 -0.05 0.21 -0.04 2.79 2.80 2g3aA1 ASN 103 HD21 -0.05 0.05 0.05 -0.04 7.03 7.04 2g3aA1 ASN 103 HD22 -0.04 0.09 0.08 -0.04 7.74 7.83 2g3aA1 PRO 104 HA -0.06 0.10 0.41 -0.51 4.44 4.37 2g3aA1 PRO 104 HB2 -0.04 0.04 0.04 -0.04 2.28 2.28 2g3aA1 PRO 104 HB3 -0.03 0.07 0.12 -0.04 2.02 2.14 2g3aA1 PRO 104 HG2 -0.03 0.08 0.11 -0.04 2.03 2.15 2g3aA1 PRO 104 HG3 -0.03 0.06 0.14 -0.04 2.03 2.16 2g3aA1 PRO 104 HD2 -0.05 0.07 0.23 -0.04 3.68 3.89 2g3aA1 PRO 104 HD3 -0.05 0.18 0.27 -0.04 3.65 4.01 2g3aA1 ASP 105 H -0.08 0.13 -0.21 -0.55 8.40 7.70 2g3aA1 ASP 105 HA -0.08 0.12 0.55 -0.75 4.63 4.46 2g3aA1 ASP 105 HB2 -0.08 0.00 0.06 -0.04 2.71 2.65 2g3aA1 ASP 105 HB3 -0.08 0.03 0.02 -0.04 2.70 2.63 2g3aA1 ALA 106 H -0.18 0.13 -0.15 -0.55 8.40 7.65 2g3aA1 ALA 106 HA -0.43 0.04 0.55 -0.75 4.34 3.74 2g3aA1 ALA 106 HB3 -0.39 0.06 0.07 -0.04 1.41 1.12 2g3aA1 LEU 107 H -0.23 0.60 -0.15 -0.55 8.37 8.05 2g3aA1 LEU 107 HA -0.17 0.06 0.29 -0.75 4.35 3.78 2g3aA1 LEU 107 HB2 -0.08 0.07 -0.05 -0.04 1.64 1.54 2g3aA1 LEU 107 HB3 -0.08 0.07 0.09 -0.04 1.64 1.68 2g3aA1 LEU 107 HG -0.00 -0.01 -0.27 -0.04 1.64 1.32 2g3aA1 LEU 107 HD13 0.05 -0.01 -0.09 -0.04 0.93 0.84 2g3aA1 LEU 107 HD23 -0.01 0.00 -0.06 -0.04 0.89 0.79 2g3aA1 ARG 108 H -0.11 0.45 -0.20 -0.55 8.46 8.05 2g3aA1 ARG 108 HA -0.01 0.00 0.44 -0.75 4.34 4.02 2g3aA1 ARG 108 HB2 -0.04 0.00 0.16 -0.04 1.90 1.98 2g3aA1 ARG 108 HB3 -0.06 0.07 0.12 -0.04 1.80 1.89 2g3aA1 ARG 108 HG2 -0.00 -0.01 -0.10 -0.04 1.67 1.51 2g3aA1 ARG 108 HG3 -0.00 -0.00 0.04 -0.04 1.67 1.66 2g3aA1 ARG 108 HD2 -0.01 0.00 -0.01 -0.04 3.22 3.16 2g3aA1 ARG 108 HD3 -0.02 0.00 0.00 -0.04 3.22 3.17 2g3aA1 THR 109 H -0.16 0.48 -0.22 -0.55 8.28 7.84 2g3aA1 THR 109 HA 0.02 0.02 0.43 -0.75 4.39 4.10 2g3aA1 THR 109 HB -0.30 0.17 0.15 -0.04 4.32 4.30 2g3aA1 THR 109 HG23 0.05 -0.03 -0.14 -0.04 1.22 1.07 2g3aA1 TYR 110 H -0.23 0.54 -0.23 -0.55 8.29 7.83 2g3aA1 TYR 110 HA 0.14 0.03 0.27 -0.75 4.56 4.24 2g3aA1 TYR 110 HB2 -0.05 0.08 -0.00 -0.04 3.06 3.04 2g3aA1 TYR 110 HB3 -0.25 -0.05 -0.12 -0.04 2.98 2.53 2g3aA1 TYR 110 HD2 -0.15 -0.05 -0.24 -0.04 7.15 6.67 2g3aA1 TYR 110 HE2 -0.16 0.00 -0.19 -0.04 6.85 6.46 2g3aA1 GLU 111 H 0.15 0.50 -0.16 -0.55 8.60 8.54 2g3aA1 GLU 111 HA 0.23 0.28 0.48 -0.75 4.29 4.53 2g3aA1 GLU 111 HB2 0.08 -0.02 0.15 -0.04 2.09 2.26 2g3aA1 GLU 111 HB3 0.10 -0.01 0.01 -0.04 1.99 2.04 2g3aA1 GLU 111 HG2 0.14 0.04 -0.02 -0.04 2.34 2.46 2g3aA1 GLU 111 HG3 0.13 0.07 -0.02 -0.04 2.34 2.47 2g3aA1 ARG 112 H 0.12 0.52 -0.12 -0.55 8.46 8.42 2g3aA1 ARG 112 HA 0.08 0.03 0.44 -0.75 4.34 4.13 2g3aA1 ARG 112 HB2 0.10 0.07 0.16 -0.04 1.90 2.19 2g3aA1 ARG 112 HB3 0.08 -0.03 -0.04 -0.04 1.80 1.77 2g3aA1 ARG 112 HG2 0.04 -0.02 0.03 -0.04 1.67 1.69 2g3aA1 ARG 112 HG3 0.04 0.06 0.04 -0.04 1.67 1.77 2g3aA1 ARG 112 HD2 0.04 0.00 -0.02 -0.04 3.22 3.20 2g3aA1 ARG 112 HD3 0.02 -0.04 -0.02 -0.04 3.22 3.14 2g3aA1 TYR 113 H 0.31 0.47 -0.18 -0.55 8.29 8.33 2g3aA1 TYR 113 HA 0.09 -0.02 0.43 -0.75 4.56 4.31 2g3aA1 TYR 113 HB2 0.18 -0.06 0.07 -0.04 3.06 3.22 2g3aA1 TYR 113 HB3 0.35 0.08 0.10 -0.04 2.98 3.46 2g3aA1 TYR 113 HD2 0.16 -0.04 -0.12 -0.04 7.15 7.11 2g3aA1 TYR 113 HE2 -0.01 0.01 -0.12 -0.04 6.85 6.68 2g3aA1 GLY 114 H 0.23 0.28 -0.34 -0.55 8.43 8.05 2g3aA1 GLY 114 HA2 0.02 0.03 0.25 -0.51 4.01 3.80 2g3aA1 GLY 114 HA3 -0.13 0.13 0.84 -0.51 4.01 4.34 2g3aA1 PHE 115 H 0.53 0.34 0.09 -0.55 8.34 8.75 2g3aA1 PHE 115 HA 0.15 0.25 0.65 -0.75 4.62 4.92 2g3aA1 PHE 115 HB2 0.20 -0.04 -0.27 -0.04 3.15 3.00 2g3aA1 PHE 115 HB3 0.16 -0.11 -0.24 -0.04 3.06 2.83 2g3aA1 PHE 115 HD2 0.24 0.04 -0.33 -0.04 7.28 7.19 2g3aA1 PHE 115 HE2 0.02 -0.01 -0.34 -0.04 7.38 7.01 2g3aA1 PHE 115 HZ -0.02 0.02 -0.21 -0.04 7.32 7.07 2g3aA1 THR 116 H 0.28 0.66 0.37 -0.55 8.28 9.04 2g3aA1 THR 116 HA 0.16 0.00 0.89 -0.75 4.39 4.68 2g3aA1 THR 116 HB 0.10 0.00 0.06 -0.04 4.32 4.44 2g3aA1 THR 116 HG23 0.08 0.04 -0.13 -0.04 1.22 1.17 2g3aA1 LYS 117 H 0.13 0.14 0.15 -0.55 8.42 8.28 2g3aA1 LYS 117 HA 0.17 0.14 0.50 -0.75 4.32 4.38 2g3aA1 LYS 117 HB2 0.09 0.00 0.10 -0.04 1.87 2.03 2g3aA1 LYS 117 HB3 0.12 0.01 0.06 -0.04 1.79 1.94 2g3aA1 LYS 117 HG2 0.12 0.01 -0.04 -0.04 1.46 1.50 2g3aA1 LYS 117 HG3 0.10 -0.00 0.06 -0.04 1.46 1.58 2g3aA1 LYS 117 HD2 0.08 0.01 -0.03 -0.04 1.69 1.71 2g3aA1 LYS 117 HD3 0.06 -0.02 -0.05 -0.04 1.68 1.63 2g3aA1 LYS 117 HE2 0.06 0.01 -0.01 -0.04 2.99 3.02 2g3aA1 LYS 117 HE3 0.06 0.01 -0.02 -0.04 2.99 2.99 2g3aA1 ILE 118 H 0.19 0.75 0.49 -0.55 8.25 9.13 2g3aA1 ILE 118 HA 0.07 0.22 1.01 -0.75 4.18 4.73 2g3aA1 ILE 118 HB 0.01 -0.01 0.08 -0.04 1.89 1.92 2g3aA1 ILE 118 HG12 0.23 0.05 -0.43 -0.04 1.49 1.30 2g3aA1 ILE 118 HG13 0.13 -0.02 -0.18 -0.04 1.21 1.09 2g3aA1 ILE 118 HG23 0.08 0.02 -0.10 -0.04 0.93 0.90 2g3aA1 ILE 118 HD13 0.05 0.00 -0.18 -0.04 0.88 0.71 2g3aA1 GLY 119 H 0.21 0.28 0.35 -0.55 8.43 8.72 2g3aA1 GLY 119 HA2 0.10 0.07 0.35 -0.51 4.01 4.02 2g3aA1 GLY 119 HA3 0.10 0.11 0.49 -0.51 4.01 4.20 2g3aA1 SER 120 H 0.17 0.34 0.27 -0.55 8.46 8.69 2g3aA1 SER 120 HA 0.39 0.19 0.82 -0.75 4.49 5.14 2g3aA1 SER 120 HB2 0.09 0.08 0.16 -0.04 3.95 4.23 2g3aA1 SER 120 HB3 0.12 -0.01 -0.08 -0.04 3.93 3.92 2g3aA1 LEU 121 H 0.18 0.53 0.41 -0.55 8.37 8.95 2g3aA1 LEU 121 HA 0.11 0.18 0.54 -0.75 4.35 4.43 2g3aA1 LEU 121 HB2 0.12 0.01 0.16 -0.04 1.64 1.88 2g3aA1 LEU 121 HB3 0.22 0.10 -0.01 -0.04 1.64 1.90 2g3aA1 LEU 121 HG 0.33 -0.06 0.01 -0.04 1.64 1.88 2g3aA1 LEU 121 HD13 0.10 -0.01 -0.28 -0.04 0.93 0.69 2g3aA1 LEU 121 HD23 0.27 0.01 -0.06 -0.04 0.89 1.07 2g3aA1 GLY 122 H 0.06 0.34 0.20 -0.55 8.43 8.48 2g3aA1 GLY 122 HA2 0.04 0.02 0.07 -0.51 4.01 3.63 2g3aA1 GLY 122 HA3 0.03 0.08 0.72 -0.51 4.01 4.33 2g3aA1 PRO 123 HA 0.01 0.12 0.43 -0.51 4.44 4.49 2g3aA1 PRO 123 HB2 0.01 0.13 0.00 -0.04 2.28 2.38 2g3aA1 PRO 123 HB3 0.01 0.09 0.04 -0.04 2.02 2.11 2g3aA1 PRO 123 HG2 0.01 0.00 0.03 -0.04 2.03 2.04 2g3aA1 PRO 123 HG3 0.01 0.03 0.07 -0.04 2.03 2.10 2g3aA1 PRO 123 HD2 0.02 0.07 0.25 -0.04 3.68 3.97 2g3aA1 PRO 123 HD3 0.02 0.10 0.25 -0.04 3.65 3.98 2g3aA1 LEU 124 H 0.01 0.73 0.23 -0.55 8.37 8.79 2g3aA1 LEU 124 HA 0.01 0.17 0.71 -0.75 4.35 4.49 2g3aA1 LEU 124 HB2 -0.00 -0.14 0.03 -0.04 1.64 1.49 2g3aA1 LEU 124 HB3 0.00 -0.05 0.12 -0.04 1.64 1.68 2g3aA1 LEU 124 HG -0.01 0.11 -0.18 -0.04 1.64 1.52 2g3aA1 LEU 124 HD13 -0.02 0.01 -0.13 -0.04 0.93 0.74 2g3aA1 LEU 124 HD23 0.02 0.01 -0.08 -0.04 0.89 0.80 2g3aA1 SER 125 H 0.01 0.17 0.14 -0.55 8.46 8.22 2g3aA1 SER 125 HA 0.01 0.00 0.33 -0.75 4.49 4.08 2g3aA1 SER 125 HB2 0.00 0.00 0.07 -0.04 3.95 3.99 2g3aA1 SER 125 HB3 0.01 0.00 0.13 -0.04 3.93 4.03 2g3aA1 SER 126 H 0.00 -0.01 -0.35 -0.55 8.46 7.55 2g3aA1 SER 126 HA -0.00 0.26 0.75 -0.75 4.49 4.74 2g3aA1 SER 126 HB2 -0.01 0.04 0.10 -0.04 3.95 4.05 2g3aA1 SER 126 HB3 -0.00 0.06 0.05 -0.04 3.93 3.99 2g3aA1 GLY 127 H 0.00 0.41 -0.38 -0.55 8.43 7.92 2g3aA1 GLY 127 HA2 0.00 0.09 0.28 -0.51 4.01 3.87 2g3aA1 GLY 127 HA3 -0.00 0.15 0.56 -0.51 4.01 4.22 2g3aA1 GLN 128 H -0.01 -0.04 -0.19 -0.55 8.47 7.69 2g3aA1 GLN 128 HA -0.01 0.17 0.59 -0.75 4.36 4.35 2g3aA1 GLN 128 HB2 -0.02 -0.07 -0.01 -0.04 2.15 2.00 2g3aA1 GLN 128 HB3 -0.03 0.09 0.16 -0.04 2.02 2.20 2g3aA1 GLN 128 HG2 -0.02 0.04 0.03 -0.04 2.40 2.40 2g3aA1 GLN 128 HG3 -0.02 0.05 -0.02 -0.04 2.39 2.36 2g3aA1 GLN 128 HE21 -0.01 0.08 -0.02 -0.04 6.97 6.98 2g3aA1 GLN 128 HE22 -0.01 -0.00 -0.02 -0.04 7.69 7.61 2g3aA1 SER 129 H -0.03 0.20 0.22 -0.55 8.46 8.30 2g3aA1 SER 129 HA -0.01 0.00 0.95 -0.75 4.49 4.68 2g3aA1 SER 129 HB2 0.01 0.00 0.09 -0.04 3.95 4.01 2g3aA1 SER 129 HB3 0.01 0.00 -0.03 -0.04 3.93 3.87 2g3aA1 ILE 130 H -0.03 0.46 0.29 -0.55 8.25 8.42 2g3aA1 ILE 130 HA -0.24 0.33 0.99 -0.75 4.18 4.51 2g3aA1 ILE 130 HB -0.28 -0.05 0.11 -0.04 1.89 1.63 2g3aA1 ILE 130 HG12 -0.16 0.04 -0.05 -0.04 1.49 1.29 2g3aA1 ILE 130 HG13 -0.07 -0.10 -0.08 -0.04 1.21 0.92 2g3aA1 ILE 130 HG23 -1.11 0.00 -0.07 -0.04 0.93 -0.30 2g3aA1 ILE 130 HD13 -0.01 0.01 -0.04 -0.04 0.88 0.79 2g3aA1 THR 131 H -0.31 0.61 0.28 -0.55 8.28 8.31 2g3aA1 THR 131 HA 0.04 0.24 1.12 -0.75 4.39 5.03 2g3aA1 THR 131 HB -0.04 -0.04 0.05 -0.04 4.32 4.25 2g3aA1 THR 131 HG23 0.09 0.02 -0.04 -0.04 1.22 1.25 2g3aA1 TRP 132 H 0.43 0.65 0.36 -0.55 7.97 8.87 2g3aA1 TRP 132 HA 0.09 0.29 1.10 -0.75 4.62 5.34 2g3aA1 TRP 132 HB2 0.04 -0.06 0.08 -0.04 3.23 3.25 2g3aA1 TRP 132 HB3 0.08 0.07 0.03 -0.04 3.23 3.37 2g3aA1 TRP 132 HD1 0.17 0.06 -0.07 -0.04 7.22 7.34 2g3aA1 TRP 132 HE1 0.06 0.01 -0.08 -0.04 10.20 10.14 2g3aA1 TRP 132 HE3 0.03 0.08 -0.35 -0.04 7.59 7.31 2g3aA1 TRP 132 HZ2 0.02 0.01 -0.09 -0.04 7.44 7.34 2g3aA1 TRP 132 HZ3 0.01 -0.04 -0.26 -0.04 7.13 6.81 2g3aA1 TRP 132 HH2 0.01 -0.02 -0.10 -0.04 7.19 7.04 2g3aA1 LEU 133 H 0.26 0.72 0.40 -0.55 8.37 9.21 2g3aA1 LEU 133 HA 0.25 0.14 0.95 -0.75 4.35 4.94 2g3aA1 LEU 133 HB2 0.07 -0.01 -0.15 -0.04 1.64 1.51 2g3aA1 LEU 133 HB3 0.34 -0.00 -0.25 -0.04 1.64 1.68 2g3aA1 LEU 133 HG 0.16 0.04 -0.49 -0.04 1.64 1.31 2g3aA1 LEU 133 HD13 0.09 -0.00 -0.36 -0.04 0.93 0.61 2g3aA1 LEU 133 HD23 0.20 -0.02 -0.36 -0.04 0.89 0.66 2g3aA1 GLU 134 H 0.29 0.67 0.35 -0.55 8.60 9.37 2g3aA1 GLU 134 HA 0.52 0.32 1.12 -0.75 4.29 5.49 2g3aA1 GLU 134 HB2 0.42 0.07 0.10 -0.04 2.09 2.63 2g3aA1 GLU 134 HB3 0.18 -0.05 -0.02 -0.04 1.99 2.07 2g3aA1 GLU 134 HG2 0.17 0.07 0.08 -0.04 2.34 2.62 2g3aA1 GLU 134 HG3 0.19 -0.04 -0.25 -0.04 2.34 2.20 2g3aA1 LYS 135 H 0.23 0.71 0.30 -0.55 8.42 9.11 2g3aA1 LYS 135 HA -0.05 0.15 0.71 -0.75 4.32 4.38 2g3aA1 LYS 135 HB2 -1.06 -0.05 -0.23 -0.04 1.87 0.49 2g3aA1 LYS 135 HB3 -0.47 -0.07 0.04 -0.04 1.79 1.25 2g3aA1 LYS 135 HG2 0.00 0.01 -0.29 -0.04 1.46 1.14 2g3aA1 LYS 135 HG3 -0.14 0.16 -0.06 -0.04 1.46 1.37 2g3aA1 LYS 135 HD2 -0.44 -0.10 -0.44 -0.04 1.69 0.66 2g3aA1 LYS 135 HD3 -0.12 -0.06 -0.20 -0.04 1.68 1.25 2g3aA1 LYS 135 HE2 -0.21 0.06 -0.04 -0.04 2.99 2.76 2g3aA1 LYS 135 HE3 -0.61 0.14 -0.13 -0.04 2.99 2.35 2g3aA1 ARG 136 H -0.02 0.17 0.12 -0.55 8.46 8.18 2g3aA1 ARG 136 HA -0.49 0.11 0.78 -0.75 4.34 3.99 2g3aA1 ARG 136 HB2 -0.02 -0.01 0.10 -0.04 1.90 1.93 2g3aA1 ARG 136 HB3 -0.10 0.10 0.08 -0.04 1.80 1.83 2g3aA1 ARG 136 HG2 0.23 0.03 -0.05 -0.04 1.67 1.84 2g3aA1 ARG 136 HG3 0.10 -0.06 0.02 -0.04 1.67 1.68 2g3aA1 ARG 136 HD2 0.12 -0.03 -0.01 -0.04 3.22 3.26 2g3aA1 ARG 136 HD3 0.06 0.00 0.01 -0.04 3.22 3.25 2g3aA1 PHE 137 H -0.50 0.25 0.19 -0.55 8.34 7.73 2g3aA1 PHE 137 HA -0.12 0.16 0.50 -0.75 4.62 4.41 2g3aA1 PHE 137 HB2 -0.17 0.13 0.22 -0.04 3.15 3.29 2g3aA1 PHE 137 HB3 -0.11 -0.02 0.10 -0.04 3.06 2.99 2g3aA1 PHE 137 HD2 -0.15 0.17 -0.23 -0.04 7.28 7.03 2g3aA1 PHE 137 HE2 -0.11 -0.06 -0.27 -0.04 7.38 6.89 2g3aA1 PHE 137 HZ -0.04 -0.07 -0.23 -0.04 7.32 6.93