============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 37 rings ring int. center anis. iso. HIS 11 0.900 31.352 22.361 1.223 -99.200 -91.000 PHE 16 1.000 19.772 19.571 1.440 -99.200 -91.000 TRP 20 1.040 17.224 17.900 12.963 -99.200 -91.000 TRP6 20 1.020 17.578 16.426 11.153 -99.200 -91.000 TYR 29 0.840 22.068 20.221 12.753 -99.200 -91.000 TYR 32 0.840 20.481 15.085 -1.298 -99.200 -91.000 TRP 37 1.040 23.502 16.530 3.369 -99.200 -91.000 TRP6 37 1.020 25.002 17.129 1.654 -99.200 -91.000 TYR 53 0.840 18.382 28.129 -2.726 -99.200 -91.000 TRP 56 1.040 20.874 22.856 2.674 -99.200 -91.000 TRP6 56 1.020 19.943 22.428 4.795 -99.200 -91.000 TYR 69 0.840 7.998 18.133 -0.734 -99.200 -91.000 TYR 77 0.840 8.142 34.720 5.334 -99.200 -91.000 TYR 79 0.840 13.065 31.394 8.507 -99.200 -91.000 TYR 87 0.840 25.630 44.729 17.240 -99.200 -91.000 PHE 111 1.000 10.761 40.511 20.053 -99.200 -91.000 PHE 113 1.000 12.496 37.915 12.599 -99.200 -91.000 PHE 118 1.000 14.564 36.588 18.417 -99.200 -91.000 TYR 128 0.840 13.211 28.728 25.386 -99.200 -91.000 TYR 142 0.840 17.159 27.763 37.260 -99.200 -91.000 TYR 143 0.840 11.258 27.546 31.104 -99.200 -91.000 TYR 145 0.840 14.208 33.971 26.980 -99.200 -91.000 TYR 154 0.840 20.933 43.787 18.677 -99.200 -91.000 TYR 157 0.840 15.044 46.897 18.767 -99.200 -91.000 TRP 158 1.040 19.458 49.072 16.419 -99.200 -91.000 TRP6 158 1.020 21.583 48.325 15.728 -99.200 -91.000 PHE 162 1.000 11.908 42.322 14.620 -99.200 -91.000 PHE 167 1.000 10.353 48.791 20.224 -99.200 -91.000 HIS 168 0.900 3.332 44.497 22.827 -99.200 -91.000 PHE 171 1.000 2.544 39.568 35.274 -99.200 -91.000 PHE 176 1.000 2.206 40.976 22.973 -99.200 -91.000 TYR 180 0.840 10.781 41.955 8.594 -99.200 -91.000 HIS 197 0.900 17.141 11.185 -0.719 -99.200 -91.000 HIS 198 0.900 13.827 12.907 4.319 -99.200 -91.000 HIS 199 0.900 11.493 6.419 5.669 -99.200 -91.000 HIS 200 0.900 18.852 0.812 7.481 -99.200 -91.000 HIS 201 0.900 23.067 4.596 11.327 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2g3pB1 GLU 2 HA 0.01 -0.10 0.18 -0.75 4.29 3.62 2g3pB1 GLU 2 HB2 0.02 0.06 -0.03 -0.04 2.09 2.10 2g3pB1 GLU 2 HB3 -0.01 -0.06 -0.02 -0.04 1.99 1.87 2g3pB1 GLU 2 HG2 0.01 -0.06 0.06 -0.04 2.34 2.31 2g3pB1 GLU 2 HG3 0.01 0.18 0.07 -0.04 2.34 2.56 2g3pB1 THR 3 H -0.00 0.02 0.14 -0.55 8.28 7.89 2g3pB1 THR 3 HA 0.02 0.33 0.93 -0.75 4.39 4.92 2g3pB1 THR 3 HB 0.00 -0.07 0.18 -0.04 4.32 4.40 2g3pB1 THR 3 HG23 0.01 0.05 -0.05 -0.04 1.22 1.18 2g3pB1 VAL 4 H 0.00 0.21 0.16 -0.55 8.24 8.06 2g3pB1 VAL 4 HA -0.03 0.09 0.37 -0.75 4.13 3.80 2g3pB1 VAL 4 HB -0.01 -0.05 0.15 -0.04 2.12 2.18 2g3pB1 VAL 4 HG13 -0.02 0.03 -0.05 -0.04 0.97 0.88 2g3pB1 VAL 4 HG23 0.00 0.01 0.12 -0.04 0.95 1.04 2g3pB1 GLU 5 H -0.01 0.06 -0.11 -0.55 8.60 7.99 2g3pB1 GLU 5 HA -0.03 0.14 0.39 -0.75 4.29 4.03 2g3pB1 GLU 5 HB2 -0.01 -0.04 0.03 -0.04 2.09 2.02 2g3pB1 GLU 5 HB3 -0.02 0.07 -0.01 -0.04 1.99 2.00 2g3pB1 GLU 5 HG2 -0.01 0.05 0.01 -0.04 2.34 2.35 2g3pB1 GLU 5 HG3 -0.01 0.06 0.00 -0.04 2.34 2.34 2g3pB1 SER 6 H -0.02 -0.03 -0.29 -0.55 8.46 7.58 2g3pB1 SER 6 HA -0.03 0.11 0.45 -0.75 4.49 4.28 2g3pB1 SER 6 HB2 -0.01 0.09 0.06 -0.04 3.95 4.05 2g3pB1 SER 6 HB3 -0.01 -0.04 0.08 -0.04 3.93 3.91 2g3pB1 CYS 7 H -0.05 0.49 -0.20 -0.55 8.50 8.19 2g3pB1 CYS 7 HA -0.13 0.06 0.36 -0.75 4.58 4.12 2g3pB1 CYS 7 HB2 -0.10 0.03 0.05 -0.04 2.97 2.92 2g3pB1 CYS 7 HB3 -0.21 -0.02 -0.06 -0.04 2.97 2.64 2g3pB1 LEU 8 H -0.09 0.43 -0.19 -0.55 8.37 7.98 2g3pB1 LEU 8 HA -0.15 0.13 0.20 -0.75 4.35 3.78 2g3pB1 LEU 8 HB2 -0.05 -0.01 0.08 -0.04 1.64 1.61 2g3pB1 LEU 8 HB3 -0.06 -0.03 0.03 -0.04 1.64 1.54 2g3pB1 LEU 8 HG -0.07 0.17 -0.04 -0.04 1.64 1.66 2g3pB1 LEU 8 HD13 -0.03 -0.04 -0.07 -0.04 0.93 0.75 2g3pB1 LEU 8 HD23 -0.08 0.03 -0.20 -0.04 0.89 0.59 2g3pB1 ALA 9 H -0.07 0.23 -0.50 -0.55 8.40 7.52 2g3pB1 ALA 9 HA -0.05 0.04 0.53 -0.75 4.34 4.10 2g3pB1 ALA 9 HB3 -0.03 -0.03 0.10 -0.04 1.41 1.40 2g3pB1 LYS 10 H -0.12 0.42 -0.35 -0.55 8.42 7.82 2g3pB1 LYS 10 HA 0.01 -0.03 0.48 -0.75 4.32 4.03 2g3pB1 LYS 10 HB2 -0.19 0.13 0.12 -0.04 1.87 1.89 2g3pB1 LYS 10 HB3 0.21 0.02 0.05 -0.04 1.79 2.02 2g3pB1 LYS 10 HG2 0.06 -0.09 0.03 -0.04 1.46 1.42 2g3pB1 LYS 10 HG3 -0.03 0.14 0.06 -0.04 1.46 1.59 2g3pB1 LYS 10 HD2 -0.10 0.01 0.05 -0.04 1.69 1.60 2g3pB1 LYS 10 HD3 0.31 -0.04 -0.01 -0.04 1.68 1.90 2g3pB1 LYS 10 HE2 -0.01 -0.05 -0.11 -0.04 2.99 2.78 2g3pB1 LYS 10 HE3 0.05 0.08 -0.01 -0.04 2.99 3.06 2g3pB1 PRO 11 HA -0.15 0.05 0.59 -0.51 4.44 4.41 2g3pB1 PRO 11 HB2 0.09 0.09 0.05 -0.04 2.28 2.47 2g3pB1 PRO 11 HB3 0.04 -0.03 0.13 -0.04 2.02 2.12 2g3pB1 PRO 11 HG2 0.16 0.02 0.02 -0.04 2.03 2.19 2g3pB1 PRO 11 HG3 0.08 -0.03 0.08 -0.04 2.03 2.12 2g3pB1 PRO 11 HD2 0.15 0.04 0.21 -0.04 3.68 4.04 2g3pB1 PRO 11 HD3 0.05 0.13 0.23 -0.04 3.65 4.02 2g3pB1 HIS 12 H -0.25 0.01 0.19 -0.55 8.41 7.81 2g3pB1 HIS 12 HA 0.35 0.22 0.62 -0.75 4.63 5.07 2g3pB1 HIS 12 HB2 0.09 -0.10 0.06 -0.04 3.26 3.28 2g3pB1 HIS 12 HB3 0.12 0.04 0.01 -0.04 3.20 3.33 2g3pB1 HIS 12 HD2 0.05 -0.06 0.10 -0.04 6.97 7.02 2g3pB1 HIS 12 HE1 0.01 0.01 0.03 -0.04 7.75 7.76 2g3pB1 THR 13 H 0.42 0.58 0.34 -0.55 8.28 9.07 2g3pB1 THR 13 HA 0.15 0.19 1.03 -0.75 4.39 5.01 2g3pB1 THR 13 HB 0.03 -0.08 -0.01 -0.04 4.32 4.22 2g3pB1 THR 13 HG23 0.01 -0.00 -0.11 -0.04 1.22 1.07 2g3pB1 GLU 14 H 0.07 0.20 0.06 -0.55 8.60 8.38 2g3pB1 GLU 14 HA -0.07 0.40 0.93 -0.75 4.29 4.80 2g3pB1 GLU 14 HB2 -0.02 -0.02 0.00 -0.04 2.09 2.01 2g3pB1 GLU 14 HB3 0.02 -0.02 0.20 -0.04 1.99 2.15 2g3pB1 GLU 14 HG2 -0.09 -0.00 -0.15 -0.04 2.34 2.05 2g3pB1 GLU 14 HG3 -0.25 -0.01 -0.16 -0.04 2.34 1.89 2g3pB1 ASN 15 H 0.06 0.55 0.26 -0.55 8.53 8.86 2g3pB1 ASN 15 HA 0.14 0.10 0.55 -0.75 4.76 4.80 2g3pB1 ASN 15 HB2 0.03 -0.02 -0.22 -0.04 2.88 2.63 2g3pB1 ASN 15 HB3 -0.09 0.04 0.03 -0.04 2.79 2.73 2g3pB1 ASN 15 HD21 -0.01 -0.01 0.04 -0.04 7.03 7.01 2g3pB1 ASN 15 HD22 0.02 -0.06 0.11 -0.04 7.74 7.77 2g3pB1 SER 16 H 0.13 0.17 0.14 -0.55 8.46 8.36 2g3pB1 SER 16 HA 0.28 0.26 0.83 -0.75 4.49 5.11 2g3pB1 SER 16 HB2 -0.00 -0.04 -0.01 -0.04 3.95 3.86 2g3pB1 SER 16 HB3 0.06 -0.03 -0.12 -0.04 3.93 3.80 2g3pB1 PHE 17 H 0.17 0.66 0.32 -0.55 8.34 8.94 2g3pB1 PHE 17 HA -0.51 -0.05 0.88 -0.75 4.62 4.18 2g3pB1 PHE 17 HB2 -1.03 0.05 0.03 -0.04 3.15 2.16 2g3pB1 PHE 17 HB3 -0.78 0.14 -0.05 -0.04 3.06 2.33 2g3pB1 PHE 17 HD2 -0.95 -0.04 -0.55 -0.04 7.28 5.70 2g3pB1 PHE 17 HE2 -1.16 0.01 -0.25 -0.04 7.38 5.94 2g3pB1 PHE 17 HZ -1.61 0.04 -0.17 -0.04 7.32 5.54 2g3pB1 THR 18 H -0.21 0.11 0.09 -0.55 8.28 7.72 2g3pB1 THR 18 HA -0.01 0.27 1.05 -0.75 4.39 4.95 2g3pB1 THR 18 HB -0.28 -0.06 -0.04 -0.04 4.32 3.90 2g3pB1 THR 18 HG23 -0.11 -0.00 -0.15 -0.04 1.22 0.91 2g3pB1 ASN 19 H 0.06 0.13 0.25 -0.55 8.53 8.42 2g3pB1 ASN 19 HA 0.07 -0.00 0.42 -0.75 4.76 4.50 2g3pB1 ASN 19 HB2 -0.00 0.16 0.04 -0.04 2.88 3.05 2g3pB1 ASN 19 HB3 0.08 -0.04 0.29 -0.04 2.79 3.09 2g3pB1 ASN 19 HD21 -0.36 -0.01 0.05 -0.04 7.03 6.67 2g3pB1 ASN 19 HD22 -0.45 -0.02 0.08 -0.04 7.74 7.31 2g3pB1 VAL 20 H 0.12 0.32 0.03 -0.55 8.24 8.17 2g3pB1 VAL 20 HA 0.13 0.26 0.67 -0.75 4.13 4.43 2g3pB1 VAL 20 HB 0.11 0.08 -0.10 -0.04 2.12 2.17 2g3pB1 VAL 20 HG13 0.12 -0.02 -0.19 -0.04 0.97 0.84 2g3pB1 VAL 20 HG23 0.12 -0.05 -0.26 -0.04 0.95 0.73 2g3pB1 TRP 21 H -0.05 0.58 0.41 -0.55 7.97 8.35 2g3pB1 TRP 21 HA 0.09 0.20 0.86 -0.75 4.62 5.02 2g3pB1 TRP 21 HB2 0.09 -0.03 0.14 -0.04 3.23 3.38 2g3pB1 TRP 21 HB3 0.09 0.03 -0.04 -0.04 3.23 3.26 2g3pB1 TRP 21 HD1 0.11 0.02 -0.28 -0.04 7.22 7.04 2g3pB1 TRP 21 HE1 -0.17 -0.03 -0.13 -0.04 10.20 9.82 2g3pB1 TRP 21 HE3 0.11 0.19 -0.01 -0.04 7.59 7.84 2g3pB1 TRP 21 HZ2 -0.04 -0.02 -0.12 -0.04 7.44 7.22 2g3pB1 TRP 21 HZ3 0.14 -0.06 0.04 -0.04 7.13 7.21 2g3pB1 TRP 21 HH2 0.10 -0.07 -0.15 -0.04 7.19 7.03 2g3pB1 LYS 22 H 0.32 0.19 0.16 -0.55 8.42 8.53 2g3pB1 LYS 22 HA 0.07 0.41 1.09 -0.75 4.32 5.15 2g3pB1 LYS 22 HB2 0.08 -0.01 -0.15 -0.04 1.87 1.74 2g3pB1 LYS 22 HB3 0.11 -0.05 -0.02 -0.04 1.79 1.79 2g3pB1 LYS 22 HG2 0.04 0.03 -0.29 -0.04 1.46 1.20 2g3pB1 LYS 22 HG3 -0.01 0.15 -0.35 -0.04 1.46 1.21 2g3pB1 LYS 22 HD2 0.02 0.04 -0.06 -0.04 1.69 1.64 2g3pB1 LYS 22 HD3 0.04 -0.03 -0.11 -0.04 1.68 1.54 2g3pB1 LYS 22 HE2 0.05 -0.08 -0.07 -0.04 2.99 2.85 2g3pB1 LYS 22 HE3 0.01 -0.02 -0.07 -0.04 2.99 2.87 2g3pB1 ASP 23 H 0.16 0.58 0.19 -0.55 8.40 8.79 2g3pB1 ASP 23 HA 0.20 0.09 0.61 -0.75 4.63 4.78 2g3pB1 ASP 23 HB2 0.37 0.13 0.08 -0.04 2.71 3.25 2g3pB1 ASP 23 HB3 0.17 -0.17 0.21 -0.04 2.70 2.88 2g3pB1 ASP 24 H 0.05 0.17 0.22 -0.55 8.40 8.29 2g3pB1 ASP 24 HA -0.03 0.18 0.41 -0.75 4.63 4.44 2g3pB1 ASP 24 HB2 -0.04 -0.04 0.12 -0.04 2.71 2.71 2g3pB1 ASP 24 HB3 -0.14 0.03 0.01 -0.04 2.70 2.56 2g3pB1 LYS 25 H -0.01 -0.09 -0.16 -0.55 8.42 7.61 2g3pB1 LYS 25 HA -0.11 0.42 0.81 -0.75 4.32 4.69 2g3pB1 LYS 25 HB2 -0.01 -0.12 0.07 -0.04 1.87 1.78 2g3pB1 LYS 25 HB3 -0.04 0.05 0.02 -0.04 1.79 1.78 2g3pB1 LYS 25 HG2 -0.08 0.25 0.03 -0.04 1.46 1.62 2g3pB1 LYS 25 HG3 -0.03 -0.13 0.05 -0.04 1.46 1.31 2g3pB1 LYS 25 HD2 -0.02 -0.04 0.01 -0.04 1.69 1.61 2g3pB1 LYS 25 HD3 -0.04 0.06 0.01 -0.04 1.68 1.67 2g3pB1 LYS 25 HE2 -0.02 0.01 0.02 -0.04 2.99 2.96 2g3pB1 LYS 25 HE3 -0.03 0.01 0.04 -0.04 2.99 2.97 2g3pB1 THR 26 H 0.01 -0.08 -0.02 -0.55 8.28 7.65 2g3pB1 THR 26 HA -0.02 0.31 0.92 -0.75 4.39 4.84 2g3pB1 THR 26 HB -0.00 0.05 0.06 -0.04 4.32 4.39 2g3pB1 THR 26 HG23 0.01 0.01 -0.04 -0.04 1.22 1.16 2g3pB1 LEU 27 H -0.01 0.23 -0.11 -0.55 8.37 7.94 2g3pB1 LEU 27 HA -0.02 0.22 0.27 -0.75 4.35 4.07 2g3pB1 LEU 27 HB2 -0.03 0.11 0.01 -0.04 1.64 1.68 2g3pB1 LEU 27 HB3 -0.02 -0.03 0.14 -0.04 1.64 1.69 2g3pB1 LEU 27 HG -0.07 0.00 -0.54 -0.04 1.64 0.99 2g3pB1 LEU 27 HD13 -0.08 -0.03 -0.11 -0.04 0.93 0.67 2g3pB1 LEU 27 HD23 -0.09 0.06 -0.02 -0.04 0.89 0.81 2g3pB1 ASP 28 H -0.01 -0.13 -0.21 -0.55 8.40 7.51 2g3pB1 ASP 28 HA -0.20 0.14 0.39 -0.75 4.63 4.21 2g3pB1 ASP 28 HB2 0.03 -0.17 0.06 -0.04 2.71 2.59 2g3pB1 ASP 28 HB3 -0.70 0.08 -0.17 -0.04 2.70 1.87 2g3pB1 ARG 29 H -0.44 0.20 0.24 -0.55 8.46 7.91 2g3pB1 ARG 29 HA -0.23 0.31 0.99 -0.75 4.34 4.66 2g3pB1 ARG 29 HB2 -0.45 -0.13 0.04 -0.04 1.90 1.32 2g3pB1 ARG 29 HB3 -0.13 0.06 -0.01 -0.04 1.80 1.69 2g3pB1 ARG 29 HG2 -0.24 0.00 0.00 -0.04 1.67 1.39 2g3pB1 ARG 29 HG3 -0.31 -0.04 -0.08 -0.04 1.67 1.19 2g3pB1 ARG 29 HD2 -0.11 -0.02 -0.14 -0.04 3.22 2.91 2g3pB1 ARG 29 HD3 -0.08 0.05 -0.18 -0.04 3.22 2.97 2g3pB1 TYR 30 H -0.36 0.79 0.43 -0.55 8.29 8.61 2g3pB1 TYR 30 HA -0.09 0.36 1.18 -0.75 4.56 5.26 2g3pB1 TYR 30 HB2 -2.36 -0.05 -0.02 -0.04 3.06 0.60 2g3pB1 TYR 30 HB3 -1.06 -0.01 0.01 -0.04 2.98 1.87 2g3pB1 TYR 30 HD2 -0.22 0.08 -0.21 -0.04 7.15 6.77 2g3pB1 TYR 30 HE2 -0.00 -0.06 -0.13 -0.04 6.85 6.62 2g3pB1 ALA 31 H -0.05 0.53 0.37 -0.55 8.40 8.70 2g3pB1 ALA 31 HA -0.13 0.17 0.60 -0.75 4.34 4.23 2g3pB1 ALA 31 HB3 -0.26 0.04 -0.14 -0.04 1.41 1.00 2g3pB1 ASN 32 H 0.38 0.23 0.20 -0.55 8.53 8.79 2g3pB1 ASN 32 HA 0.40 0.30 1.03 -0.75 4.76 5.73 2g3pB1 ASN 32 HB2 0.21 -0.02 0.05 -0.04 2.88 3.08 2g3pB1 ASN 32 HB3 0.17 -0.02 -0.05 -0.04 2.79 2.84 2g3pB1 ASN 32 HD21 0.22 0.29 -0.01 -0.04 7.03 7.49 2g3pB1 ASN 32 HD22 0.33 -0.06 0.01 -0.04 7.74 7.98 2g3pB1 TYR 33 H 0.42 0.70 0.24 -0.55 8.29 9.09 2g3pB1 TYR 33 HA -0.41 0.02 0.55 -0.75 4.56 3.97 2g3pB1 TYR 33 HB2 -0.78 0.11 -0.26 -0.04 3.06 2.08 2g3pB1 TYR 33 HB3 -0.65 0.04 -0.14 -0.04 2.98 2.19 2g3pB1 TYR 33 HD2 -1.25 0.01 -0.07 -0.04 7.15 5.80 2g3pB1 TYR 33 HE2 -0.43 0.10 -0.09 -0.04 6.85 6.38 2g3pB1 GLU 34 H -0.07 0.17 0.12 -0.55 8.60 8.27 2g3pB1 GLU 34 HA -0.02 0.04 0.33 -0.75 4.29 3.90 2g3pB1 GLU 34 HB2 -0.17 0.18 -0.22 -0.04 2.09 1.83 2g3pB1 GLU 34 HB3 -0.09 0.03 0.22 -0.04 1.99 2.11 2g3pB1 GLU 34 HG2 -0.27 0.00 0.04 -0.04 2.34 2.07 2g3pB1 GLU 34 HG3 -1.43 -0.06 -0.08 -0.04 2.34 0.74 2g3pB1 GLY 35 H 0.10 0.06 -0.23 -0.55 8.43 7.81 2g3pB1 GLY 35 HA2 0.07 0.02 0.27 -0.51 4.01 3.86 2g3pB1 GLY 35 HA3 0.05 0.17 0.57 -0.51 4.01 4.29 2g3pB1 CYS 36 H 0.20 0.40 -0.29 -0.55 8.50 8.26 2g3pB1 CYS 36 HA -0.01 0.09 1.09 -0.75 4.58 4.99 2g3pB1 CYS 36 HB2 -0.13 0.06 -0.01 -0.04 2.97 2.85 2g3pB1 CYS 36 HB3 -0.35 0.08 0.14 -0.04 2.97 2.80 2g3pB1 LEU 37 H -0.06 0.69 -0.05 -0.55 8.37 8.40 2g3pB1 LEU 37 HA 0.28 0.13 0.79 -0.75 4.35 4.79 2g3pB1 LEU 37 HB2 0.13 0.04 -0.17 -0.04 1.64 1.60 2g3pB1 LEU 37 HB3 0.03 -0.06 -0.15 -0.04 1.64 1.42 2g3pB1 LEU 37 HG 0.19 0.02 -0.30 -0.04 1.64 1.51 2g3pB1 LEU 37 HD13 0.27 0.00 -0.05 -0.04 0.93 1.12 2g3pB1 LEU 37 HD23 0.04 -0.01 -0.15 -0.04 0.89 0.73 2g3pB1 TRP 38 H 0.44 0.62 0.34 -0.55 7.97 8.82 2g3pB1 TRP 38 HA 0.14 0.29 1.02 -0.75 4.62 5.31 2g3pB1 TRP 38 HB2 -0.01 -0.03 -0.09 -0.04 3.23 3.06 2g3pB1 TRP 38 HB3 0.20 -0.04 -0.22 -0.04 3.23 3.12 2g3pB1 TRP 38 HD1 0.17 0.10 -0.16 -0.04 7.22 7.30 2g3pB1 TRP 38 HE1 0.11 0.41 0.00 -0.04 10.20 10.68 2g3pB1 TRP 38 HE3 0.22 -0.10 -0.72 -0.04 7.59 6.95 2g3pB1 TRP 38 HZ2 0.05 -0.01 -0.11 -0.04 7.44 7.33 2g3pB1 TRP 38 HZ3 0.16 0.14 -0.05 -0.04 7.13 7.34 2g3pB1 TRP 38 HH2 0.12 0.07 -0.09 -0.04 7.19 7.25 2g3pB1 ASN 39 H 0.29 0.67 0.29 -0.55 8.53 9.23 2g3pB1 ASN 39 HA -0.11 0.33 1.05 -0.75 4.76 5.27 2g3pB1 ASN 39 HB2 0.08 -0.05 -0.10 -0.04 2.88 2.77 2g3pB1 ASN 39 HB3 0.02 0.01 0.09 -0.04 2.79 2.87 2g3pB1 ASN 39 HD21 -0.44 -0.13 0.04 -0.04 7.03 6.46 2g3pB1 ASN 39 HD22 -0.88 0.25 0.08 -0.04 7.74 7.15 2g3pB1 ALA 40 H -0.58 0.52 0.25 -0.55 8.40 8.05 2g3pB1 ALA 40 HA -1.06 0.14 0.59 -0.75 4.34 3.25 2g3pB1 ALA 40 HB3 -1.61 -0.02 -0.05 -0.04 1.41 -0.32 2g3pB1 THR 41 H -0.45 0.72 0.34 -0.55 8.28 8.35 2g3pB1 THR 41 HA -0.22 0.15 1.04 -0.75 4.39 4.61 2g3pB1 THR 41 HB -0.13 -0.07 0.04 -0.04 4.32 4.12 2g3pB1 THR 41 HG23 -0.11 0.03 -0.11 -0.04 1.22 0.98 2g3pB1 GLY 42 H -0.14 0.11 0.12 -0.55 8.43 7.97 2g3pB1 GLY 42 HA2 -0.08 -0.01 0.33 -0.51 4.01 3.73 2g3pB1 GLY 42 HA3 -0.11 0.10 0.53 -0.51 4.01 4.02 2g3pB1 VAL 43 H -0.05 0.06 0.17 -0.55 8.24 7.87 2g3pB1 VAL 43 HA -0.03 0.14 0.63 -0.75 4.13 4.12 2g3pB1 VAL 43 HB 0.03 0.10 0.04 -0.04 2.12 2.25 2g3pB1 VAL 43 HG13 0.02 -0.02 0.05 -0.04 0.97 0.97 2g3pB1 VAL 43 HG23 -0.00 -0.02 0.11 -0.04 0.95 1.00 2g3pB1 VAL 44 H -0.04 0.24 0.24 -0.55 8.24 8.12 2g3pB1 VAL 44 HA -0.09 0.23 0.97 -0.75 4.13 4.48 2g3pB1 VAL 44 HB -0.20 0.04 -0.09 -0.04 2.12 1.83 2g3pB1 VAL 44 HG13 -0.45 0.02 -0.31 -0.04 0.97 0.19 2g3pB1 VAL 44 HG23 -0.16 -0.02 -0.16 -0.04 0.95 0.57 2g3pB1 VAL 45 H 0.08 0.73 0.33 -0.55 8.24 8.82 2g3pB1 VAL 45 HA 0.10 0.26 1.00 -0.75 4.13 4.74 2g3pB1 VAL 45 HB 0.13 -0.04 0.05 -0.04 2.12 2.23 2g3pB1 VAL 45 HG13 0.02 -0.02 -0.49 -0.04 0.97 0.45 2g3pB1 VAL 45 HG23 0.10 0.00 -0.20 -0.04 0.95 0.81 2g3pB1 CYS 46 H -0.01 0.54 0.29 -0.55 8.50 8.78 2g3pB1 CYS 46 HA -0.09 0.30 1.25 -0.75 4.58 5.28 2g3pB1 CYS 46 HB2 -1.35 0.04 0.01 -0.04 2.97 1.63 2g3pB1 CYS 46 HB3 -0.37 -0.03 0.11 -0.04 2.97 2.64 2g3pB1 THR 47 H -0.04 0.36 0.29 -0.55 8.28 8.34 2g3pB1 THR 47 HA 0.01 0.24 0.67 -0.75 4.39 4.55 2g3pB1 THR 47 HB 0.04 -0.03 0.19 -0.04 4.32 4.49 2g3pB1 THR 47 HG23 0.02 0.08 0.05 -0.04 1.22 1.34 2g3pB1 GLY 48 H 0.13 0.20 0.19 -0.55 8.43 8.40 2g3pB1 GLY 48 HA2 0.39 0.14 0.32 -0.51 4.01 4.35 2g3pB1 GLY 48 HA3 0.24 0.04 0.34 -0.51 4.01 4.13 2g3pB1 ASP 49 H 0.10 -0.01 -0.13 -0.55 8.40 7.81 2g3pB1 ASP 49 HA 0.08 0.19 0.54 -0.75 4.63 4.69 2g3pB1 ASP 49 HB2 0.06 0.07 0.05 -0.04 2.71 2.84 2g3pB1 ASP 49 HB3 0.06 0.04 0.06 -0.04 2.70 2.82 2g3pB1 GLU 50 H 0.06 0.21 -0.50 -0.55 8.60 7.82 2g3pB1 GLU 50 HA -0.09 0.06 0.20 -0.75 4.29 3.70 2g3pB1 GLU 50 HB2 0.07 0.30 -0.23 -0.04 2.09 2.18 2g3pB1 GLU 50 HB3 0.03 -0.02 0.13 -0.04 1.99 2.08 2g3pB1 GLU 50 HG2 -0.13 -0.04 -0.09 -0.04 2.34 2.04 2g3pB1 GLU 50 HG3 0.04 0.06 -0.19 -0.04 2.34 2.22 2g3pB1 THR 51 H 0.05 -0.08 -0.19 -0.55 8.28 7.51 2g3pB1 THR 51 HA 0.08 0.24 0.49 -0.75 4.39 4.45 2g3pB1 THR 51 HB 0.08 -0.05 0.09 -0.04 4.32 4.41 2g3pB1 THR 51 HG23 0.06 0.01 -0.04 -0.04 1.22 1.21 2g3pB1 GLN 52 H 0.03 -0.04 0.02 -0.55 8.47 7.94 2g3pB1 GLN 52 HA 0.06 0.41 1.13 -0.75 4.36 5.20 2g3pB1 GLN 52 HB2 0.04 -0.10 0.02 -0.04 2.15 2.07 2g3pB1 GLN 52 HB3 0.03 0.10 -0.05 -0.04 2.02 2.05 2g3pB1 GLN 52 HG2 0.04 0.02 -0.11 -0.04 2.40 2.31 2g3pB1 GLN 52 HG3 0.10 -0.11 -0.13 -0.04 2.39 2.21 2g3pB1 GLN 52 HE21 0.16 0.02 -0.05 -0.04 6.97 7.06 2g3pB1 GLN 52 HE22 0.19 -0.05 -0.04 -0.04 7.69 7.76 2g3pB1 CYS 53 H 0.17 0.51 0.28 -0.55 8.50 8.91 2g3pB1 CYS 53 HA 0.04 0.30 1.10 -0.75 4.58 5.27 2g3pB1 CYS 53 HB2 0.34 -0.02 -0.09 -0.04 2.97 3.16 2g3pB1 CYS 53 HB3 -0.03 0.02 -0.17 -0.04 2.97 2.74 2g3pB1 TYR 54 H 0.17 0.86 0.37 -0.55 8.29 9.13 2g3pB1 TYR 54 HA 0.22 0.28 0.91 -0.75 4.56 5.21 2g3pB1 TYR 54 HB2 0.04 -0.05 -0.01 -0.04 3.06 3.00 2g3pB1 TYR 54 HB3 0.02 0.00 0.16 -0.04 2.98 3.11 2g3pB1 TYR 54 HD2 0.02 -0.08 -0.23 -0.04 7.15 6.82 2g3pB1 TYR 54 HE2 0.01 0.01 -0.12 -0.04 6.85 6.71 2g3pB1 GLY 55 H -0.37 0.56 0.26 -0.55 8.43 8.34 2g3pB1 GLY 55 HA2 -0.44 0.04 0.33 -0.51 4.01 3.43 2g3pB1 GLY 55 HA3 -0.43 0.11 0.45 -0.51 4.01 3.63 2g3pB1 THR 56 H -0.34 0.28 0.15 -0.55 8.28 7.82 2g3pB1 THR 56 HA -0.10 0.14 0.73 -0.75 4.39 4.41 2g3pB1 THR 56 HB -0.18 0.08 0.20 -0.04 4.32 4.38 2g3pB1 THR 56 HG23 -0.02 -0.00 -0.18 -0.04 1.22 0.98 2g3pB1 TRP 57 H 0.18 0.84 0.35 -0.55 7.97 8.79 2g3pB1 TRP 57 HA -0.12 0.20 0.82 -0.75 4.62 4.77 2g3pB1 TRP 57 HB2 -0.40 0.04 0.11 -0.04 3.23 2.95 2g3pB1 TRP 57 HB3 -0.26 -0.02 -0.18 -0.04 3.23 2.74 2g3pB1 TRP 57 HD1 -0.47 0.14 0.04 -0.04 7.22 6.88 2g3pB1 TRP 57 HE1 -0.37 0.15 0.00 -0.04 10.20 9.94 2g3pB1 TRP 57 HE3 -0.29 -0.03 -0.61 -0.04 7.59 6.62 2g3pB1 TRP 57 HZ2 -0.25 0.00 -0.13 -0.04 7.44 7.03 2g3pB1 TRP 57 HZ3 -0.33 0.04 -0.40 -0.04 7.13 6.40 2g3pB1 TRP 57 HH2 -0.25 0.02 -0.30 -0.04 7.19 6.62 2g3pB1 VAL 58 H 0.27 0.64 0.26 -0.55 8.24 8.86 2g3pB1 VAL 58 HA 0.40 0.19 0.90 -0.75 4.13 4.86 2g3pB1 VAL 58 HB 0.10 0.01 0.11 -0.04 2.12 2.30 2g3pB1 VAL 58 HG13 0.14 0.03 -0.14 -0.04 0.97 0.96 2g3pB1 VAL 58 HG23 0.14 -0.02 -0.13 -0.04 0.95 0.90 2g3pB1 PRO 59 HA -0.92 0.14 0.67 -0.51 4.44 3.83 2g3pB1 PRO 59 HB2 -0.65 0.09 -0.06 -0.04 2.28 1.62 2g3pB1 PRO 59 HB3 -1.99 -0.04 0.02 -0.04 2.02 -0.04 2g3pB1 PRO 59 HG2 -0.31 0.10 0.10 -0.04 2.03 1.88 2g3pB1 PRO 59 HG3 -0.41 0.10 -0.12 -0.04 2.03 1.55 2g3pB1 PRO 59 HD2 -0.05 0.05 0.17 -0.04 3.68 3.81 2g3pB1 PRO 59 HD3 0.10 0.15 0.06 -0.04 3.65 3.92 2g3pB1 ILE 60 H -0.23 0.62 0.35 -0.55 8.25 8.44 2g3pB1 ILE 60 HA -0.08 0.22 0.94 -0.75 4.18 4.52 2g3pB1 ILE 60 HB 0.02 -0.07 0.06 -0.04 1.89 1.86 2g3pB1 ILE 60 HG12 0.05 0.10 -0.24 -0.04 1.49 1.35 2g3pB1 ILE 60 HG13 0.02 -0.01 -0.30 -0.04 1.21 0.88 2g3pB1 ILE 60 HG23 0.03 0.02 -0.21 -0.04 0.93 0.73 2g3pB1 ILE 60 HD13 0.20 -0.02 -0.19 -0.04 0.88 0.83 2g3pB1 GLY 61 H -0.18 0.30 0.23 -0.55 8.43 8.23 2g3pB1 GLY 61 HA2 -0.07 0.02 0.30 -0.51 4.01 3.75 2g3pB1 GLY 61 HA3 -0.04 0.11 0.56 -0.51 4.01 4.13 2g3pB1 LEU 62 H -0.03 0.07 0.14 -0.55 8.37 8.00 2g3pB1 LEU 62 HA -0.03 0.20 0.64 -0.75 4.35 4.40 2g3pB1 LEU 62 HB2 -0.03 -0.15 0.13 -0.04 1.64 1.55 2g3pB1 LEU 62 HB3 -0.12 0.30 -0.10 -0.04 1.64 1.67 2g3pB1 LEU 62 HG 0.06 0.18 0.03 -0.04 1.64 1.87 2g3pB1 LEU 62 HD13 0.02 0.07 -0.28 -0.04 0.93 0.70 2g3pB1 LEU 62 HD23 0.09 -0.04 0.02 -0.04 0.89 0.92 2g3pB1 ALA 63 H 0.01 0.58 -0.05 -0.55 8.40 8.39 2g3pB1 ALA 63 HA 0.11 -0.01 -0.07 -0.75 4.34 3.62 2g3pB1 ALA 63 HB3 0.08 -0.02 -0.28 -0.04 1.41 1.15 2g3pB1 ILE 64 H 0.16 0.13 0.04 -0.55 8.25 8.03 2g3pB1 ILE 64 HA -0.12 0.23 0.88 -0.75 4.18 4.41 2g3pB1 ILE 64 HB -0.06 0.05 0.05 -0.04 1.89 1.88 2g3pB1 ILE 64 HG12 0.30 -0.06 -0.04 -0.04 1.49 1.65 2g3pB1 ILE 64 HG13 0.00 0.03 -0.15 -0.04 1.21 1.06 2g3pB1 ILE 64 HG23 -0.03 0.03 -0.16 -0.04 0.93 0.74 2g3pB1 ILE 64 HD13 0.17 -0.00 -0.08 -0.04 0.88 0.92 2g3pB1 PRO 65 HA -0.04 -0.08 0.40 -0.51 4.44 4.21 2g3pB1 PRO 65 HB2 -0.08 0.08 -0.02 -0.04 2.28 2.22 2g3pB1 PRO 65 HB3 -0.03 -0.01 0.08 -0.04 2.02 2.02 2g3pB1 PRO 65 HG2 -0.03 0.06 0.06 -0.04 2.03 2.08 2g3pB1 PRO 65 HG3 -0.00 -0.04 0.07 -0.04 2.03 2.01 2g3pB1 PRO 65 HD2 -0.08 0.13 0.16 -0.04 3.68 3.85 2g3pB1 PRO 65 HD3 -0.11 0.20 0.18 -0.04 3.65 3.89 2g3pB1 GLU 66 H -0.08 0.06 0.17 -0.55 8.60 8.20 2g3pB1 ASN 67 H -0.21 0.18 0.05 -0.55 8.53 8.00 2g3pB1 GLU 91 H -0.06 0.20 0.05 -0.55 8.60 8.25 2g3pB1 GLU 91 HA -0.27 0.10 0.42 -0.75 4.29 3.78 2g3pB1 GLU 91 HB2 -0.06 -0.06 -0.11 -0.04 2.09 1.82 2g3pB1 GLU 91 HB3 -0.62 -0.02 0.18 -0.04 1.99 1.48 2g3pB1 GLU 91 HG2 -0.11 1.28 -0.19 -0.04 2.34 3.27 2g3pB1 GLU 91 HG3 -0.03 -0.09 -0.19 -0.04 2.34 1.99 2g3pB1 TYR 92 H 0.14 0.12 0.15 -0.55 8.29 8.15 2g3pB1 TYR 92 HA -0.01 -0.07 0.07 -0.75 4.56 3.81 2g3pB1 TYR 92 HB2 -0.01 0.03 0.08 -0.04 3.06 3.13 2g3pB1 TYR 92 HB3 -0.01 0.04 0.09 -0.04 2.98 3.06 2g3pB1 TYR 92 HD2 -0.00 0.01 0.05 -0.04 7.15 7.17 2g3pB1 TYR 92 HE2 -0.01 0.05 0.03 -0.04 6.85 6.88 2g3pB1 GLY 93 H 0.12 0.07 0.06 -0.55 8.43 8.13 2g3pB1 GLY 93 HA2 0.04 0.22 0.74 -0.51 4.01 4.49 2g3pB1 GLY 93 HA3 0.04 -0.03 0.35 -0.51 4.01 3.86 2g3pB1 ASP 94 H 0.02 0.09 0.12 -0.55 8.40 8.08 2g3pB1 ASP 94 HA 0.01 0.31 0.49 -0.75 4.63 4.68 2g3pB1 ASP 94 HB2 0.00 0.01 0.18 -0.04 2.71 2.86 2g3pB1 ASP 94 HB3 0.00 0.08 0.02 -0.04 2.70 2.77 2g3pB1 THR 95 H 0.01 0.01 -0.01 -0.55 8.28 7.73 2g3pB1 THR 95 HA -0.01 0.22 0.87 -0.75 4.39 4.72 2g3pB1 THR 95 HB -0.01 0.13 -0.02 -0.04 4.32 4.39 2g3pB1 THR 95 HG23 -0.00 -0.01 -0.03 -0.04 1.22 1.13 2g3pB1 PRO 96 HA -0.04 0.18 0.28 -0.51 4.44 4.35 2g3pB1 PRO 96 HB2 -0.04 -0.01 -0.07 -0.04 2.28 2.12 2g3pB1 PRO 96 HB3 -0.06 0.01 -0.14 -0.04 2.02 1.79 2g3pB1 PRO 96 HG2 -0.03 0.02 0.03 -0.04 2.03 2.00 2g3pB1 PRO 96 HG3 -0.05 0.04 0.02 -0.04 2.03 2.01 2g3pB1 PRO 96 HD2 -0.02 0.06 0.18 -0.04 3.68 3.86 2g3pB1 PRO 96 HD3 -0.02 0.24 0.26 -0.04 3.65 4.09 2g3pB1 ILE 97 H -0.04 0.48 0.23 -0.55 8.25 8.37 2g3pB1 ILE 97 HA -0.02 0.20 0.91 -0.75 4.18 4.52 2g3pB1 ILE 97 HB -0.01 0.03 0.13 -0.04 1.89 2.00 2g3pB1 ILE 97 HG12 -0.01 0.17 -0.00 -0.04 1.49 1.61 2g3pB1 ILE 97 HG13 -0.02 -0.07 -0.13 -0.04 1.21 0.94 2g3pB1 ILE 97 HG23 0.02 0.02 -0.09 -0.04 0.93 0.84 2g3pB1 ILE 97 HD13 0.04 -0.03 -0.06 -0.04 0.88 0.79 2g3pB1 PRO 98 HA -0.10 0.15 0.70 -0.51 4.44 4.67 2g3pB1 PRO 98 HB2 -0.15 0.04 0.02 -0.04 2.28 2.15 2g3pB1 PRO 98 HB3 -0.07 0.02 0.10 -0.04 2.02 2.02 2g3pB1 PRO 98 HG2 -0.05 -0.02 0.15 -0.04 2.03 2.06 2g3pB1 PRO 98 HG3 -0.04 0.04 0.10 -0.04 2.03 2.09 2g3pB1 PRO 98 HD2 -0.02 0.07 0.25 -0.04 3.68 3.93 2g3pB1 PRO 98 HD3 -0.03 0.17 0.20 -0.04 3.65 3.95 2g3pB1 GLY 99 H -0.19 0.62 0.47 -0.55 8.43 8.78 2g3pB1 GLY 99 HA2 -0.28 -0.00 0.62 -0.51 4.01 3.84 2g3pB1 GLY 99 HA3 -0.10 0.00 0.12 -0.51 4.01 3.52 2g3pB1 TYR 100 H 0.15 0.69 0.28 -0.55 8.29 8.87 2g3pB1 TYR 100 HA 0.05 0.25 0.82 -0.75 4.56 4.92 2g3pB1 TYR 100 HB2 0.15 -0.00 -0.10 -0.04 3.06 3.06 2g3pB1 TYR 100 HB3 -0.05 -0.05 -0.18 -0.04 2.98 2.66 2g3pB1 TYR 100 HD2 0.08 0.08 -0.31 -0.04 7.15 6.96 2g3pB1 TYR 100 HE2 0.02 -0.08 -0.06 -0.04 6.85 6.69 2g3pB1 THR 101 H 0.17 0.52 0.12 -0.55 8.28 8.54 2g3pB1 THR 101 HA 0.15 0.13 0.61 -0.75 4.39 4.53 2g3pB1 THR 101 HB 0.11 -0.14 0.20 -0.04 4.32 4.45 2g3pB1 THR 101 HG23 0.08 -0.00 -0.12 -0.04 1.22 1.14 2g3pB1 TYR 102 H 0.27 0.67 0.45 -0.55 8.29 9.13 2g3pB1 TYR 102 HA -0.02 0.05 0.76 -0.75 4.56 4.60 2g3pB1 TYR 102 HB2 -0.02 0.01 0.09 -0.04 3.06 3.10 2g3pB1 TYR 102 HB3 -0.03 0.09 -0.06 -0.04 2.98 2.93 2g3pB1 TYR 102 HD2 0.00 0.12 -0.13 -0.04 7.15 7.10 2g3pB1 TYR 102 HE2 0.08 0.05 -0.10 -0.04 6.85 6.83 2g3pB1 ILE 103 H 0.01 0.14 0.13 -0.55 8.25 7.98 2g3pB1 ILE 103 HA 0.07 0.15 0.82 -0.75 4.18 4.47 2g3pB1 ILE 103 HB 0.11 -0.10 -0.05 -0.04 1.89 1.80 2g3pB1 ILE 103 HG12 0.26 -0.06 -0.15 -0.04 1.49 1.50 2g3pB1 ILE 103 HG13 0.24 0.05 0.01 -0.04 1.21 1.48 2g3pB1 ILE 103 HG23 0.11 0.01 -0.17 -0.04 0.93 0.84 2g3pB1 ILE 103 HD13 0.28 0.01 -0.23 -0.04 0.88 0.90 2g3pB1 ASN 104 H 0.05 0.10 0.08 -0.55 8.53 8.21 2g3pB1 ASN 104 HA 0.05 0.39 0.96 -0.75 4.76 5.41 2g3pB1 ASN 104 HB2 -0.02 0.10 -0.02 -0.04 2.88 2.90 2g3pB1 ASN 104 HB3 0.00 -0.13 0.08 -0.04 2.79 2.70 2g3pB1 ASN 104 HD21 -0.02 0.30 -0.08 -0.04 7.03 7.19 2g3pB1 ASN 104 HD22 0.01 -0.49 -0.40 -0.04 7.74 6.82 2g3pB1 PRO 105 HA 0.13 -0.08 0.35 -0.51 4.44 4.33 2g3pB1 PRO 105 HB2 0.06 0.14 -0.09 -0.04 2.28 2.34 2g3pB1 PRO 105 HB3 0.29 -0.00 0.02 -0.04 2.02 2.28 2g3pB1 PRO 105 HG2 0.11 0.14 -0.01 -0.04 2.03 2.24 2g3pB1 PRO 105 HG3 0.36 -0.01 -0.05 -0.04 2.03 2.28 2g3pB1 PRO 105 HD2 0.04 0.20 0.14 -0.04 3.68 4.02 2g3pB1 PRO 105 HD3 0.10 0.42 0.12 -0.04 3.65 4.26 2g3pB1 LEU 106 H 0.03 0.22 -0.37 -0.55 8.37 7.71 2g3pB1 LEU 106 HA 0.04 0.09 0.82 -0.75 4.35 4.55 2g3pB1 LEU 106 HB2 -0.01 0.12 0.06 -0.04 1.64 1.77 2g3pB1 LEU 106 HB3 0.00 0.03 0.17 -0.04 1.64 1.81 2g3pB1 LEU 106 HG -0.01 -0.11 -0.25 -0.04 1.64 1.23 2g3pB1 LEU 106 HD13 -0.04 0.02 -0.05 -0.04 0.93 0.82 2g3pB1 LEU 106 HD23 0.01 0.00 -0.11 -0.04 0.89 0.75 2g3pB1 ASP 107 H 0.05 0.21 -0.31 -0.55 8.40 7.80 2g3pB1 ASP 107 HA 0.00 0.21 0.37 -0.75 4.63 4.46 2g3pB1 ASP 107 HB2 0.00 0.02 0.14 -0.04 2.71 2.84 2g3pB1 ASP 107 HB3 0.01 0.03 0.10 -0.04 2.70 2.80 2g3pB1 GLY 108 H 0.05 0.03 -0.40 -0.55 8.43 7.57 2g3pB1 GLY 108 HA2 0.04 0.04 0.23 -0.51 4.01 3.80 2g3pB1 GLY 108 HA3 0.02 0.14 0.35 -0.51 4.01 4.02 2g3pB1 THR 109 H 0.08 0.01 -0.14 -0.55 8.28 7.68 2g3pB1 THR 109 HA 0.06 0.17 0.56 -0.75 4.39 4.44 2g3pB1 THR 109 HB 0.07 0.00 0.14 -0.04 4.32 4.50 2g3pB1 THR 109 HG23 0.04 0.03 -0.01 -0.04 1.22 1.24 2g3pB1 TYR 110 H 0.16 0.39 -0.30 -0.55 8.29 7.99 2g3pB1 TYR 110 HA 0.02 0.14 0.61 -0.75 4.56 4.58 2g3pB1 TYR 110 HB2 0.04 -0.12 -0.40 -0.04 3.06 2.54 2g3pB1 TYR 110 HB3 0.04 -0.10 -0.39 -0.04 2.98 2.49 2g3pB1 TYR 110 HD2 -0.10 0.01 -0.12 -0.04 7.15 6.89 2g3pB1 TYR 110 HE2 -0.55 0.01 -0.11 -0.04 6.85 6.16 2g3pB1 PRO 111 HA -0.02 0.09 0.48 -0.51 4.44 4.47 2g3pB1 PRO 111 HB2 -0.04 0.16 -0.04 -0.04 2.28 2.32 2g3pB1 PRO 111 HB3 -0.01 -0.01 0.08 -0.04 2.02 2.04 2g3pB1 PRO 111 HG2 -0.03 -0.03 0.03 -0.04 2.03 1.96 2g3pB1 PRO 111 HG3 0.00 0.08 0.04 -0.04 2.03 2.11 2g3pB1 PRO 111 HD2 0.01 0.05 -0.00 -0.04 3.68 3.70 2g3pB1 PRO 111 HD3 0.05 0.25 -0.34 -0.04 3.65 3.56 2g3pB1 PRO 112 HA -0.14 0.07 0.41 -0.51 4.44 4.28 2g3pB1 PRO 112 HB2 -0.02 0.06 -0.35 -0.04 2.28 1.93 2g3pB1 PRO 112 HB3 -0.01 -0.01 -0.06 -0.04 2.02 1.90 2g3pB1 PRO 112 HG2 -0.01 0.01 0.01 -0.04 2.03 2.00 2g3pB1 PRO 112 HG3 0.01 0.09 -0.02 -0.04 2.03 2.07 2g3pB1 PRO 112 HD2 -0.01 0.01 0.18 -0.04 3.68 3.82 2g3pB1 PRO 112 HD3 0.00 0.22 0.11 -0.04 3.65 3.94 2g3pB1 GLY 113 H -0.05 0.47 0.13 -0.55 8.43 8.43 2g3pB1 GLY 113 HA2 -0.03 0.02 0.34 -0.51 4.01 3.84 2g3pB1 GLY 113 HA3 -0.03 -0.04 0.46 -0.51 4.01 3.90 2g3pB1 THR 114 H -0.09 0.51 -0.12 -0.55 8.28 8.04 2g3pB1 THR 114 HA -0.04 0.22 0.94 -0.75 4.39 4.76 2g3pB1 THR 114 HB -0.04 -0.23 0.13 -0.04 4.32 4.14 2g3pB1 THR 114 HG23 -0.05 0.07 -0.19 -0.04 1.22 1.01 2g3pB1 GLU 115 H -0.02 0.12 0.10 -0.55 8.60 8.25 2g3pB1 GLU 115 HA -0.02 0.13 0.38 -0.75 4.29 4.03 2g3pB1 GLU 115 HB2 -0.01 0.01 0.09 -0.04 2.09 2.14 2g3pB1 GLU 115 HB3 -0.01 -0.04 0.11 -0.04 1.99 2.01 2g3pB1 GLU 115 HG2 -0.00 0.03 -0.21 -0.04 2.34 2.13 2g3pB1 GLU 115 HG3 -0.01 0.01 0.03 -0.04 2.34 2.34 2g3pB1 GLN 116 H -0.03 0.03 -0.12 -0.55 8.47 7.81 2g3pB1 GLN 116 HA 0.05 0.09 0.40 -0.75 4.36 4.14 2g3pB1 GLN 116 HB2 0.19 0.01 0.03 -0.04 2.15 2.34 2g3pB1 GLN 116 HB3 0.05 -0.05 0.06 -0.04 2.02 2.04 2g3pB1 GLN 116 HG2 -0.12 -0.12 -0.02 -0.04 2.40 2.10 2g3pB1 GLN 116 HG3 -0.05 0.03 -0.18 -0.04 2.39 2.16 2g3pB1 GLN 116 HE21 0.09 0.02 0.03 -0.04 6.97 7.07 2g3pB1 GLN 116 HE22 0.19 -0.02 0.02 -0.04 7.69 7.83 2g3pB1 ASN 117 H -0.19 0.06 -0.39 -0.55 8.53 7.45 2g3pB1 ASN 117 HA -0.23 0.20 0.83 -0.75 4.76 4.81 2g3pB1 ASN 117 HB2 -2.02 -0.04 -0.24 -0.04 2.88 0.53 2g3pB1 ASN 117 HB3 -0.56 0.31 -0.12 -0.04 2.79 2.37 2g3pB1 ASN 117 HD21 -0.10 0.05 -0.02 -0.04 7.03 6.91 2g3pB1 ASN 117 HD22 -0.46 0.44 -0.25 -0.04 7.74 7.43 2g3pB1 PRO 118 HA -0.04 0.20 0.49 -0.51 4.44 4.59 2g3pB1 PRO 118 HB2 0.01 -0.04 0.07 -0.04 2.28 2.28 2g3pB1 PRO 118 HB3 -0.01 0.07 0.04 -0.04 2.02 2.08 2g3pB1 PRO 118 HG2 0.04 -0.01 -0.08 -0.04 2.03 1.94 2g3pB1 PRO 118 HG3 0.03 0.02 0.00 -0.04 2.03 2.04 2g3pB1 PRO 118 HD2 0.02 0.08 0.13 -0.04 3.68 3.87 2g3pB1 PRO 118 HD3 -0.00 0.27 -0.22 -0.04 3.65 3.66 2g3pB1 ALA 119 H -0.05 0.04 -0.45 -0.55 8.40 7.39 2g3pB1 ALA 119 HA 0.03 0.02 0.39 -0.75 4.34 4.03 2g3pB1 ALA 119 HB3 0.04 0.01 0.01 -0.04 1.41 1.44 2g3pB1 ASN 120 H 0.03 0.06 0.16 -0.55 8.53 8.23 2g3pB1 ASN 120 HA 0.01 0.11 0.50 -0.75 4.76 4.63 2g3pB1 ASN 120 HB2 0.02 -0.02 0.16 -0.04 2.88 3.00 2g3pB1 ASN 120 HB3 0.02 0.03 0.14 -0.04 2.79 2.94 2g3pB1 ASN 120 HD21 0.01 -0.02 0.02 -0.04 7.03 7.00 2g3pB1 ASN 120 HD22 0.01 -0.02 0.04 -0.04 7.74 7.72 2g3pB1 PRO 121 HA 0.00 0.12 0.39 -0.51 4.44 4.44 2g3pB1 PRO 121 HB2 -0.01 0.01 -0.01 -0.04 2.28 2.23 2g3pB1 PRO 121 HB3 -0.02 0.11 -0.31 -0.04 2.02 1.76 2g3pB1 PRO 121 HG2 -0.00 -0.01 0.03 -0.04 2.03 2.00 2g3pB1 PRO 121 HG3 -0.01 0.06 0.07 -0.04 2.03 2.10 2g3pB1 PRO 121 HD2 -0.00 0.02 0.24 -0.04 3.68 3.89 2g3pB1 PRO 121 HD3 -0.01 0.24 0.28 -0.04 3.65 4.13 2g3pB1 ASN 122 H 0.01 0.01 -0.27 -0.55 8.53 7.73 2g3pB1 ASN 122 HA 0.00 0.17 0.69 -0.75 4.76 4.87 2g3pB1 ASN 122 HB2 0.00 -0.07 0.04 -0.04 2.88 2.81 2g3pB1 ASN 122 HB3 -0.00 0.12 -0.03 -0.04 2.79 2.84 2g3pB1 ASN 122 HD21 -0.00 -0.01 -0.00 -0.04 7.03 6.98 2g3pB1 ASN 122 HD22 0.00 -0.02 0.02 -0.04 7.74 7.70 2g3pB1 PRO 123 HA 0.04 0.19 0.62 -0.51 4.44 4.78 2g3pB1 PRO 123 HB2 0.00 -0.06 -0.10 -0.04 2.28 2.09 2g3pB1 PRO 123 HB3 0.01 0.02 -0.03 -0.04 2.02 1.97 2g3pB1 PRO 123 HG2 -0.01 -0.01 0.06 -0.04 2.03 2.03 2g3pB1 PRO 123 HG3 -0.00 0.07 0.13 -0.04 2.03 2.18 2g3pB1 PRO 123 HD2 -0.00 0.02 0.21 -0.04 3.68 3.87 2g3pB1 PRO 123 HD3 0.00 0.29 0.36 -0.04 3.65 4.25 2g3pB1 SER 124 H 0.07 0.50 0.35 -0.55 8.46 8.83 2g3pB1 SER 124 HA 0.01 0.17 0.90 -0.75 4.49 4.81 2g3pB1 SER 124 HB2 0.02 -0.03 0.05 -0.04 3.95 3.96 2g3pB1 SER 124 HB3 0.03 0.07 -0.02 -0.04 3.93 3.97 2g3pB1 LEU 125 H -0.02 0.17 0.11 -0.55 8.37 8.09 2g3pB1 LEU 125 HA 0.11 0.23 0.83 -0.75 4.35 4.77 2g3pB1 LEU 125 HB2 -0.26 -0.02 0.04 -0.04 1.64 1.35 2g3pB1 LEU 125 HB3 -0.16 0.00 -0.15 -0.04 1.64 1.30 2g3pB1 LEU 125 HG -0.09 -0.01 -0.19 -0.04 1.64 1.31 2g3pB1 LEU 125 HD13 -0.27 0.00 -0.14 -0.04 0.93 0.48 2g3pB1 LEU 125 HD23 0.00 0.03 -0.30 -0.04 0.89 0.58 2g3pB1 GLU 126 H 0.26 0.68 0.25 -0.55 8.60 9.25 2g3pB1 GLU 126 HA 0.15 0.09 0.85 -0.75 4.29 4.63 2g3pB1 GLU 126 HB2 0.28 0.03 0.12 -0.04 2.09 2.48 2g3pB1 GLU 126 HB3 0.11 0.27 0.01 -0.04 1.99 2.34 2g3pB1 GLU 126 HG2 0.10 -0.03 -0.19 -0.04 2.34 2.18 2g3pB1 GLU 126 HG3 -0.09 -0.00 -0.03 -0.04 2.34 2.18 2g3pB1 GLU 127 H 0.17 0.14 0.16 -0.55 8.60 8.53 2g3pB1 GLU 127 HA 0.06 0.14 0.43 -0.75 4.29 4.16 2g3pB1 GLU 127 HB2 0.07 0.00 0.01 -0.04 2.09 2.13 2g3pB1 GLU 127 HB3 0.02 0.02 0.11 -0.04 1.99 2.10 2g3pB1 GLU 127 HG2 0.20 0.02 0.04 -0.04 2.34 2.56 2g3pB1 GLU 127 HG3 0.13 -0.04 0.16 -0.04 2.34 2.55 2g3pB1 SER 128 H 0.11 0.18 -0.13 -0.55 8.46 8.08 2g3pB1 SER 128 HA 0.15 0.14 0.48 -0.75 4.49 4.50 2g3pB1 SER 128 HB2 -0.08 0.05 0.05 -0.04 3.95 3.93 2g3pB1 SER 128 HB3 0.03 0.06 0.07 -0.04 3.93 4.05 2g3pB1 GLN 129 H -0.47 0.08 0.07 -0.55 8.47 7.60 2g3pB1 GLN 129 HA -0.22 0.04 0.41 -0.75 4.36 3.83 2g3pB1 GLN 129 HB2 -0.30 -0.05 0.13 -0.04 2.15 1.89 2g3pB1 GLN 129 HB3 -0.26 0.20 0.06 -0.04 2.02 1.98 2g3pB1 GLN 129 HG2 -1.01 -0.08 0.05 -0.04 2.40 1.32 2g3pB1 GLN 129 HG3 -0.45 0.00 0.04 -0.04 2.39 1.94 2g3pB1 GLN 129 HE21 -1.70 -0.03 -0.02 -0.04 6.97 5.18 2g3pB1 GLN 129 HE22 -0.69 -0.02 -0.02 -0.04 7.69 6.92 2g3pB1 PRO 130 HA -0.18 0.00 0.45 -0.51 4.44 4.20 2g3pB1 PRO 130 HB2 -0.27 -0.01 -0.10 -0.04 2.28 1.86 2g3pB1 PRO 130 HB3 -0.28 -0.01 0.06 -0.04 2.02 1.75 2g3pB1 PRO 130 HG2 -0.54 0.07 -0.13 -0.04 2.03 1.40 2g3pB1 PRO 130 HG3 -1.19 0.01 -0.06 -0.04 2.03 0.75 2g3pB1 PRO 130 HD2 -0.23 0.05 0.15 -0.04 3.68 3.62 2g3pB1 PRO 130 HD3 -0.26 0.14 0.13 -0.04 3.65 3.62 2g3pB1 LEU 131 H -0.18 0.01 0.07 -0.55 8.37 7.72 2g3pB1 LEU 131 HA -0.21 0.20 0.37 -0.75 4.35 3.94 2g3pB1 LEU 131 HB2 -0.16 -0.06 0.23 -0.04 1.64 1.61 2g3pB1 LEU 131 HB3 -0.22 -0.06 0.15 -0.04 1.64 1.47 2g3pB1 LEU 131 HG -0.31 -0.03 0.07 -0.04 1.64 1.33 2g3pB1 LEU 131 HD13 -0.50 0.02 0.06 -0.04 0.93 0.48 2g3pB1 LEU 131 HD23 -0.73 -0.01 -0.13 -0.04 0.89 -0.02 2g3pB1 ASN 132 H -0.04 0.03 0.06 -0.55 8.53 8.03 2g3pB1 ASN 132 HA 0.16 0.10 0.33 -0.75 4.76 4.59 2g3pB1 ASN 132 HB2 0.08 -0.05 0.13 -0.04 2.88 3.00 2g3pB1 ASN 132 HB3 0.20 0.03 0.05 -0.04 2.79 3.03 2g3pB1 ASN 132 HD21 0.05 -0.03 -0.20 -0.04 7.03 6.81 2g3pB1 ASN 132 HD22 0.04 -0.01 0.04 -0.04 7.74 7.77 2g3pB1 THR 133 H 0.01 0.60 0.51 -0.55 8.28 8.85 2g3pB1 THR 133 HA 0.06 0.20 0.83 -0.75 4.39 4.72 2g3pB1 THR 133 HB -0.04 -0.04 0.13 -0.04 4.32 4.32 2g3pB1 THR 133 HG23 -0.12 0.03 -0.27 -0.04 1.22 0.82 2g3pB1 PHE 134 H -0.21 0.43 0.41 -0.55 8.34 8.42 2g3pB1 PHE 134 HA 0.14 0.18 0.96 -0.75 4.62 5.15 2g3pB1 PHE 134 HB2 0.11 -0.05 0.01 -0.04 3.15 3.18 2g3pB1 PHE 134 HB3 0.17 0.29 -0.06 -0.04 3.06 3.41 2g3pB1 PHE 134 HD2 -0.08 0.09 -0.21 -0.04 7.28 7.03 2g3pB1 PHE 134 HE2 -0.66 -0.02 -0.16 -0.04 7.38 6.50 2g3pB1 PHE 134 HZ -0.49 -0.02 -0.18 -0.04 7.32 6.60 2g3pB1 MET 135 H 0.27 0.64 0.33 -0.55 8.47 9.17 2g3pB1 MET 135 HA 0.14 0.38 1.05 -0.75 4.52 5.34 2g3pB1 MET 135 HB2 0.12 -0.08 0.12 -0.04 2.15 2.27 2g3pB1 MET 135 HB3 0.09 -0.05 -0.06 -0.04 2.03 1.96 2g3pB1 MET 135 HG2 0.06 0.01 -0.28 -0.04 2.63 2.38 2g3pB1 MET 135 HG3 0.04 -0.00 -0.13 -0.04 2.56 2.43 2g3pB1 MET 135 HE3 0.02 -0.01 -0.27 -0.04 2.10 1.79 2g3pB1 PHE 136 H 0.33 0.71 0.25 -0.55 8.34 9.08 2g3pB1 PHE 136 HA 0.08 0.15 0.84 -0.75 4.62 4.93 2g3pB1 PHE 136 HB2 0.03 0.02 -0.12 -0.04 3.15 3.03 2g3pB1 PHE 136 HB3 -0.04 0.01 0.01 -0.04 3.06 2.99 2g3pB1 PHE 136 HD2 0.07 0.15 -0.03 -0.04 7.28 7.42 2g3pB1 PHE 136 HE2 -0.08 -0.12 -0.24 -0.04 7.38 6.90 2g3pB1 PHE 136 HZ 0.02 -0.04 -0.15 -0.04 7.32 7.11 2g3pB1 GLN 137 H -0.47 0.21 0.12 -0.55 8.47 7.77 2g3pB1 GLN 137 HA -0.45 0.09 0.32 -0.75 4.36 3.56 2g3pB1 GLN 137 HB2 -0.68 0.07 -0.12 -0.04 2.15 1.38 2g3pB1 GLN 137 HB3 -1.02 0.05 0.14 -0.04 2.02 1.15 2g3pB1 GLN 137 HG2 -1.19 0.16 0.02 -0.04 2.40 1.35 2g3pB1 GLN 137 HG3 -2.30 -0.14 -0.17 -0.04 2.39 -0.26 2g3pB1 GLN 137 HE21 -0.28 0.28 0.05 -0.04 6.97 6.98 2g3pB1 GLN 137 HE22 -0.66 0.44 -0.12 -0.04 7.69 7.32 2g3pB1 ASN 138 H -0.04 0.01 -0.25 -0.55 8.53 7.70 2g3pB1 ASN 138 HA 0.02 -0.05 0.18 -0.75 4.76 4.16 2g3pB1 ASN 138 HB2 0.09 0.21 -0.01 -0.04 2.88 3.12 2g3pB1 ASN 138 HB3 0.05 -0.04 0.14 -0.04 2.79 2.91 2g3pB1 ASN 138 HD21 0.06 0.03 -0.01 -0.04 7.03 7.06 2g3pB1 ASN 138 HD22 0.04 -0.04 -0.00 -0.04 7.74 7.71 2g3pB1 ASN 139 H 0.04 0.28 -0.31 -0.55 8.53 7.99 2g3pB1 ASN 139 HA -0.11 0.18 0.85 -0.75 4.76 4.92 2g3pB1 ASN 139 HB2 0.04 0.11 0.04 -0.04 2.88 3.02 2g3pB1 ASN 139 HB3 -0.60 -0.04 -0.01 -0.04 2.79 2.10 2g3pB1 ASN 139 HD21 0.02 0.00 -0.01 -0.04 7.03 7.00 2g3pB1 ASN 139 HD22 0.08 -0.05 -0.02 -0.04 7.74 7.70 2g3pB1 ARG 140 H -0.23 0.23 0.21 -0.55 8.46 8.12 2g3pB1 ARG 140 HA -0.09 0.33 1.01 -0.75 4.34 4.83 2g3pB1 ARG 140 HB2 -0.05 -0.01 -0.02 -0.04 1.90 1.79 2g3pB1 ARG 140 HB3 -0.05 -0.05 0.21 -0.04 1.80 1.87 2g3pB1 ARG 140 HG2 0.02 0.01 -0.13 -0.04 1.67 1.53 2g3pB1 ARG 140 HG3 -0.04 0.02 -0.04 -0.04 1.67 1.57 2g3pB1 ARG 140 HD2 -0.11 -0.02 -0.03 -0.04 3.22 3.02 2g3pB1 ARG 140 HD3 -0.20 -0.05 -0.01 -0.04 3.22 2.92 2g3pB1 PHE 141 H -0.25 0.65 0.43 -0.55 8.34 8.63 2g3pB1 PHE 141 HA -0.17 0.31 1.34 -0.75 4.62 5.34 2g3pB1 PHE 141 HB2 -1.91 -0.05 -0.00 -0.04 3.15 1.14 2g3pB1 PHE 141 HB3 -0.67 0.01 0.07 -0.04 3.06 2.43 2g3pB1 PHE 141 HD2 -0.26 0.08 -0.14 -0.04 7.28 6.92 2g3pB1 PHE 141 HE2 0.01 0.07 -0.06 -0.04 7.38 7.36 2g3pB1 PHE 141 HZ 0.07 -0.00 -0.09 -0.04 7.32 7.26 2g3pB1 ARG 142 H 0.01 0.61 0.41 -0.55 8.46 8.94 2g3pB1 ARG 142 HA -0.02 0.24 0.83 -0.75 4.34 4.63 2g3pB1 ARG 142 HB2 -0.20 0.05 -0.20 -0.04 1.90 1.50 2g3pB1 ARG 142 HB3 -0.04 -0.04 0.01 -0.04 1.80 1.68 2g3pB1 ARG 142 HG2 -0.04 -0.02 -0.29 -0.04 1.67 1.28 2g3pB1 ARG 142 HG3 -0.07 0.05 -0.10 -0.04 1.67 1.51 2g3pB1 ARG 142 HD2 -0.39 0.01 -0.13 -0.04 3.22 2.66 2g3pB1 ARG 142 HD3 -0.18 -0.01 -0.12 -0.04 3.22 2.86 2g3pB1 ASN 143 H 0.10 0.33 0.16 -0.55 8.53 8.57 2g3pB1 ASN 143 HA -0.06 0.28 1.00 -0.75 4.76 5.23 2g3pB1 ASN 143 HB2 -0.02 -0.05 -0.05 -0.04 2.88 2.71 2g3pB1 ASN 143 HB3 -0.00 0.20 0.23 -0.04 2.79 3.18 2g3pB1 ASN 143 HD21 -0.21 -0.14 -0.05 -0.04 7.03 6.59 2g3pB1 ASN 143 HD22 -0.46 0.72 0.19 -0.04 7.74 8.15 2g3pB1 ARG 144 H -0.00 0.82 0.15 -0.55 8.46 8.87 2g3pB1 ARG 144 HA 0.03 0.20 1.02 -0.75 4.34 4.84 2g3pB1 ARG 144 HB2 0.03 0.04 0.18 -0.04 1.90 2.10 2g3pB1 ARG 144 HB3 0.03 0.01 0.07 -0.04 1.80 1.87 2g3pB1 ARG 144 HG2 -0.00 -0.01 -0.41 -0.04 1.67 1.21 2g3pB1 ARG 144 HG3 -0.00 0.02 -0.10 -0.04 1.67 1.55 2g3pB1 ARG 144 HD2 0.02 -0.00 0.01 -0.04 3.22 3.20 2g3pB1 ARG 144 HD3 -0.01 -0.00 -0.05 -0.04 3.22 3.12 2g3pB1 GLN 145 H 0.08 0.28 0.06 -0.55 8.47 8.34 2g3pB1 GLN 145 HA 0.15 0.05 0.29 -0.75 4.36 4.10 2g3pB1 GLN 145 HB2 0.08 0.14 -0.03 -0.04 2.15 2.30 2g3pB1 GLN 145 HB3 0.10 0.01 0.19 -0.04 2.02 2.28 2g3pB1 GLN 145 HG2 0.07 0.01 -0.02 -0.04 2.40 2.42 2g3pB1 GLN 145 HG3 0.09 0.02 0.04 -0.04 2.39 2.50 2g3pB1 GLN 145 HE21 0.06 0.02 0.04 -0.04 6.97 7.05 2g3pB1 GLN 145 HE22 0.08 0.03 0.04 -0.04 7.69 7.79 2g3pB1 GLY 146 H 0.11 0.07 -0.31 -0.55 8.43 7.75 2g3pB1 GLY 146 HA2 0.16 -0.02 0.21 -0.51 4.01 3.86 2g3pB1 GLY 146 HA3 0.34 0.19 0.68 -0.51 4.01 4.71 2g3pB1 ALA 147 H 0.07 0.40 -0.53 -0.55 8.40 7.80 2g3pB1 ALA 147 HA 0.20 0.15 0.84 -0.75 4.34 4.77 2g3pB1 ALA 147 HB3 0.08 0.01 0.09 -0.04 1.41 1.56 2g3pB1 LEU 148 H 0.13 0.22 0.14 -0.55 8.37 8.31 2g3pB1 LEU 148 HA -0.10 0.39 1.05 -0.75 4.35 4.93 2g3pB1 LEU 148 HB2 -0.47 -0.04 0.08 -0.04 1.64 1.17 2g3pB1 LEU 148 HB3 -0.30 0.02 -0.01 -0.04 1.64 1.32 2g3pB1 LEU 148 HG -0.69 0.09 -0.15 -0.04 1.64 0.85 2g3pB1 LEU 148 HD13 -1.30 -0.02 -0.11 -0.04 0.93 -0.54 2g3pB1 LEU 148 HD23 -0.68 -0.00 -0.17 -0.04 0.89 -0.01 2g3pB1 THR 149 H 0.04 0.57 0.41 -0.55 8.28 8.75 2g3pB1 THR 149 HA 0.09 0.26 0.67 -0.75 4.39 4.66 2g3pB1 THR 149 HB 0.06 0.02 -0.14 -0.04 4.32 4.23 2g3pB1 THR 149 HG23 0.21 -0.04 -0.16 -0.04 1.22 1.19 2g3pB1 VAL 150 H 0.00 0.77 0.28 -0.55 8.24 8.75 2g3pB1 VAL 150 HA -0.31 0.26 1.20 -0.75 4.13 4.52 2g3pB1 VAL 150 HB -0.24 -0.10 -0.14 -0.04 2.12 1.59 2g3pB1 VAL 150 HG13 -0.11 0.03 -0.12 -0.04 0.97 0.73 2g3pB1 VAL 150 HG23 -0.76 0.05 -0.07 -0.04 0.95 0.12 2g3pB1 TYR 151 H -0.39 0.69 0.38 -0.55 8.29 8.42 2g3pB1 TYR 151 HA -1.08 0.22 0.66 -0.75 4.56 3.61 2g3pB1 TYR 151 HB2 -0.72 0.01 0.14 -0.04 3.06 2.45 2g3pB1 TYR 151 HB3 -0.38 -0.08 0.32 -0.04 2.98 2.80 2g3pB1 TYR 151 HD2 -0.32 0.10 0.02 -0.04 7.15 6.92 2g3pB1 TYR 151 HE2 0.10 0.02 -0.03 -0.04 6.85 6.90 2g3pB1 THR 152 H -0.43 0.58 0.39 -0.55 8.28 8.26 2g3pB1 THR 152 HA -0.39 0.33 1.04 -0.75 4.39 4.62 2g3pB1 THR 152 HB -0.17 -0.00 0.35 -0.04 4.32 4.46 2g3pB1 THR 152 HG23 -0.17 0.02 -0.12 -0.04 1.22 0.91 2g3pB1 GLY 153 H -1.74 0.04 -0.01 -0.55 8.43 6.18 2g3pB1 GLY 153 HA2 -0.50 -0.02 0.31 -0.51 4.01 3.29 2g3pB1 GLY 153 HA3 -0.27 0.19 0.75 -0.51 4.01 4.17 2g3pB1 THR 154 H -0.03 0.09 0.19 -0.55 8.28 7.98 2g3pB1 THR 154 HA -0.05 0.33 0.98 -0.75 4.39 4.90 2g3pB1 THR 154 HB -0.13 0.05 0.05 -0.04 4.32 4.24 2g3pB1 THR 154 HG23 -0.09 -0.01 -0.02 -0.04 1.22 1.07 2g3pB1 VAL 155 H -0.02 0.53 0.34 -0.55 8.24 8.53 2g3pB1 VAL 155 HA -0.00 0.13 0.80 -0.75 4.13 4.31 2g3pB1 VAL 155 HB 0.02 0.03 0.04 -0.04 2.12 2.16 2g3pB1 VAL 155 HG13 -0.01 0.02 -0.21 -0.04 0.97 0.72 2g3pB1 VAL 155 HG23 0.09 -0.00 -0.15 -0.04 0.95 0.84 2g3pB1 THR 156 H 0.02 0.15 0.16 -0.55 8.28 8.06 2g3pB1 THR 156 HA 0.04 0.42 1.15 -0.75 4.39 5.25 2g3pB1 THR 156 HB 0.00 0.00 0.01 -0.04 4.32 4.29 2g3pB1 THR 156 HG23 -0.03 0.01 -0.20 -0.04 1.22 0.95 2g3pB1 GLN 157 H 0.04 0.52 0.27 -0.55 8.47 8.75 2g3pB1 GLN 157 HA 0.04 0.06 0.62 -0.75 4.36 4.33 2g3pB1 GLN 157 HB2 0.14 0.09 -0.41 -0.04 2.15 1.92 2g3pB1 GLN 157 HB3 0.22 0.01 -0.24 -0.04 2.02 1.97 2g3pB1 GLN 157 HG2 0.06 -0.10 -0.15 -0.04 2.40 2.17 2g3pB1 GLN 157 HG3 0.04 0.01 -0.01 -0.04 2.39 2.40 2g3pB1 GLN 157 HE21 0.09 0.00 -0.08 -0.04 6.97 6.94 2g3pB1 GLN 157 HE22 0.08 -0.02 -0.12 -0.04 7.69 7.59 2g3pB1 GLY 158 H 0.03 0.09 0.06 -0.55 8.43 8.07 2g3pB1 GLY 158 HA2 0.02 -0.04 0.39 -0.51 4.01 3.87 2g3pB1 GLY 158 HA3 0.03 0.14 0.74 -0.51 4.01 4.41 2g3pB1 THR 159 H 0.01 0.04 0.06 -0.55 8.28 7.84 2g3pB1 THR 159 HA 0.00 -0.05 0.31 -0.75 4.39 3.90 2g3pB1 THR 159 HB 0.00 0.06 0.14 -0.04 4.32 4.48 2g3pB1 THR 159 HG23 0.00 -0.01 0.05 -0.04 1.22 1.22 2g3pB1 ASP 160 H 0.00 0.02 0.15 -0.55 8.40 8.03 2g3pB1 ASP 160 HA -0.00 0.21 -0.26 -0.75 4.63 3.82 2g3pB1 ASP 160 HB2 -0.00 0.07 -0.14 -0.04 2.71 2.60 2g3pB1 ASP 160 HB3 -0.00 -0.01 0.04 -0.04 2.70 2.69 2g3pB1 PRO 161 HA -0.01 -0.06 0.35 -0.51 4.44 4.21 2g3pB1 PRO 161 HB2 -0.02 0.06 -0.12 -0.04 2.28 2.16 2g3pB1 PRO 161 HB3 -0.01 -0.07 0.05 -0.04 2.02 1.96 2g3pB1 PRO 161 HG2 -0.01 -0.02 0.04 -0.04 2.03 2.00 2g3pB1 PRO 161 HG3 -0.00 -0.05 0.07 -0.04 2.03 2.01 2g3pB1 PRO 161 HD2 0.00 0.03 -0.05 -0.04 3.68 3.62 2g3pB1 PRO 161 HD3 0.00 0.03 0.36 -0.04 3.65 4.01 2g3pB1 VAL 162 HA -0.01 0.19 0.36 -0.75 4.13 3.92 2g3pB1 VAL 162 HB -0.02 0.20 0.84 -0.04 2.12 3.11 2g3pB1 VAL 162 HG13 -0.02 -0.03 -0.01 -0.04 0.97 0.87 2g3pB1 VAL 162 HG23 -0.01 -0.06 -0.25 -0.04 0.95 0.60 2g3pB1 LYS 163 H -0.02 0.47 0.30 -0.55 8.42 8.60 2g3pB1 LYS 163 HA -0.12 0.07 0.62 -0.75 4.32 4.14 2g3pB1 LYS 163 HB2 -0.05 0.02 0.13 -0.04 1.87 1.93 2g3pB1 LYS 163 HB3 -0.33 0.02 -0.05 -0.04 1.79 1.40 2g3pB1 LYS 163 HG2 -0.07 0.00 0.01 -0.04 1.46 1.36 2g3pB1 LYS 163 HG3 -0.02 0.04 0.08 -0.04 1.46 1.51 2g3pB1 LYS 163 HD2 -0.01 -0.02 -0.04 -0.04 1.69 1.58 2g3pB1 LYS 163 HD3 -0.05 -0.01 -0.01 -0.04 1.68 1.58 2g3pB1 LYS 163 HE2 0.01 -0.00 -0.00 -0.04 2.99 2.95 2g3pB1 LYS 163 HE3 0.03 0.02 -0.00 -0.04 2.99 2.99 2g3pB1 THR 164 H -0.22 0.17 0.24 -0.55 8.28 7.92 2g3pB1 THR 164 HA -0.16 0.22 1.01 -0.75 4.39 4.71 2g3pB1 THR 164 HB -0.16 -0.02 0.14 -0.04 4.32 4.24 2g3pB1 THR 164 HG23 -0.36 -0.01 -0.13 -0.04 1.22 0.68 2g3pB1 TYR 165 H -0.07 0.65 0.38 -0.55 8.29 8.71 2g3pB1 TYR 165 HA -0.08 0.34 0.94 -0.75 4.56 5.00 2g3pB1 TYR 165 HB2 -0.04 -0.03 -0.06 -0.04 3.06 2.89 2g3pB1 TYR 165 HB3 0.02 -0.09 -0.15 -0.04 2.98 2.72 2g3pB1 TYR 165 HD2 0.00 0.01 -0.45 -0.04 7.15 6.68 2g3pB1 TYR 165 HE2 0.01 -0.03 -0.20 -0.04 6.85 6.59 2g3pB1 TYR 166 H 0.31 0.77 0.24 -0.55 8.29 9.06 2g3pB1 TYR 166 HA 0.27 0.16 0.82 -0.75 4.56 5.06 2g3pB1 TYR 166 HB2 0.18 0.01 -0.05 -0.04 3.06 3.16 2g3pB1 TYR 166 HB3 0.21 0.00 -0.06 -0.04 2.98 3.09 2g3pB1 TYR 166 HD2 0.10 0.07 -0.28 -0.04 7.15 6.99 2g3pB1 TYR 166 HE2 0.01 0.07 -0.07 -0.04 6.85 6.83 2g3pB1 GLN 167 H 0.19 0.73 0.25 -0.55 8.47 9.10 2g3pB1 GLN 167 HA 0.16 0.22 0.80 -0.75 4.36 4.79 2g3pB1 GLN 167 HB2 0.02 -0.05 -0.09 -0.04 2.15 2.00 2g3pB1 GLN 167 HB3 -0.05 0.03 0.00 -0.04 2.02 1.96 2g3pB1 GLN 167 HG2 -0.03 -0.05 -0.40 -0.04 2.40 1.89 2g3pB1 GLN 167 HG3 0.03 0.06 -0.17 -0.04 2.39 2.27 2g3pB1 GLN 167 HE21 -0.03 -0.01 -0.06 -0.04 6.97 6.83 2g3pB1 GLN 167 HE22 -0.03 -0.01 -0.12 -0.04 7.69 7.49 2g3pB1 TYR 168 H 0.24 0.66 0.32 -0.55 8.29 8.96 2g3pB1 TYR 168 HA 0.04 0.22 0.72 -0.75 4.56 4.80 2g3pB1 TYR 168 HB2 0.04 0.01 0.07 -0.04 3.06 3.14 2g3pB1 TYR 168 HB3 0.01 -0.05 -0.11 -0.04 2.98 2.80 2g3pB1 TYR 168 HD2 0.05 0.02 -0.42 -0.04 7.15 6.75 2g3pB1 TYR 168 HE2 -0.08 -0.01 -0.23 -0.04 6.85 6.49 2g3pB1 THR 169 H -0.06 0.70 0.25 -0.55 8.28 8.61 2g3pB1 THR 169 HA 0.02 0.14 0.83 -0.75 4.39 4.63 2g3pB1 THR 169 HB -0.06 0.02 0.10 -0.04 4.32 4.34 2g3pB1 THR 169 HG23 -0.01 0.06 -0.04 -0.04 1.22 1.19 2g3pB1 PRO 170 HA 0.07 0.06 0.53 -0.51 4.44 4.59 2g3pB1 PRO 170 HB2 0.04 -0.01 -0.03 -0.04 2.28 2.24 2g3pB1 PRO 170 HB3 0.06 0.03 0.03 -0.04 2.02 2.10 2g3pB1 PRO 170 HG2 0.02 0.13 -0.21 -0.04 2.03 1.93 2g3pB1 PRO 170 HG3 0.04 0.12 -0.16 -0.04 2.03 1.98 2g3pB1 PRO 170 HD2 0.02 0.11 0.12 -0.04 3.68 3.89 2g3pB1 PRO 170 HD3 0.03 0.10 0.07 -0.04 3.65 3.80 2g3pB1 VAL 171 H 0.11 0.56 0.36 -0.55 8.24 8.72 2g3pB1 VAL 171 HA 0.10 0.12 0.54 -0.75 4.13 4.15 2g3pB1 VAL 171 HB 0.06 0.03 0.13 -0.04 2.12 2.29 2g3pB1 VAL 171 HG13 0.04 -0.04 0.01 -0.04 0.97 0.94 2g3pB1 VAL 171 HG23 0.14 -0.00 -0.24 -0.04 0.95 0.80 2g3pB1 SER 172 H 0.11 0.68 0.42 -0.55 8.46 9.12 2g3pB1 SER 172 HA 0.16 0.53 0.77 -0.75 4.49 5.19 2g3pB1 SER 172 HB2 0.06 -0.12 -0.07 -0.04 3.95 3.78 2g3pB1 SER 172 HB3 0.05 0.22 -0.08 -0.04 3.93 4.08 2g3pB1 SER 173 H 0.17 0.24 -0.00 -0.55 8.46 8.33 2g3pB1 SER 173 HA 0.11 0.04 0.81 -0.75 4.49 4.69 2g3pB1 SER 173 HB2 0.08 0.32 0.08 -0.04 3.95 4.39 2g3pB1 SER 173 HB3 0.09 0.06 0.12 -0.04 3.93 4.15 2g3pB1 LYS 174 H 0.09 0.19 0.07 -0.55 8.42 8.22 2g3pB1 LYS 174 HA -0.21 0.15 0.28 -0.75 4.32 3.78 2g3pB1 LYS 174 HB2 0.04 0.16 -0.12 -0.04 1.87 1.92 2g3pB1 LYS 174 HB3 0.02 -0.04 0.06 -0.04 1.79 1.79 2g3pB1 LYS 174 HG2 0.00 0.08 -0.03 -0.04 1.46 1.47 2g3pB1 LYS 174 HG3 -0.03 -0.05 -0.13 -0.04 1.46 1.20 2g3pB1 LYS 174 HD2 -0.40 -0.09 0.02 -0.04 1.69 1.17 2g3pB1 LYS 174 HD3 -0.63 0.07 -0.05 -0.04 1.68 1.03 2g3pB1 LYS 174 HE2 0.04 0.06 -0.03 -0.04 2.99 3.01 2g3pB1 LYS 174 HE3 0.04 0.04 -0.02 -0.04 2.99 3.00 2g3pB1 ALA 175 H 0.02 0.09 -0.14 -0.55 8.40 7.84 2g3pB1 ALA 175 HA -0.00 0.10 0.31 -0.75 4.34 3.99 2g3pB1 ALA 175 HB3 0.05 0.02 -0.00 -0.04 1.41 1.44 2g3pB1 MET 176 H -0.00 0.10 -0.41 -0.55 8.47 7.62 2g3pB1 MET 176 HA -0.06 0.05 0.38 -0.75 4.52 4.14 2g3pB1 MET 176 HB2 -0.01 -0.05 -0.02 -0.04 2.15 2.04 2g3pB1 MET 176 HB3 -0.12 0.16 0.07 -0.04 2.03 2.10 2g3pB1 MET 176 HG2 -0.33 0.04 -0.08 -0.04 2.63 2.22 2g3pB1 MET 176 HG3 -0.46 0.01 -0.21 -0.04 2.56 1.85 2g3pB1 MET 176 HE3 -1.49 0.01 -0.11 -0.04 2.10 0.47 2g3pB1 TYR 177 H -0.12 0.41 -0.16 -0.55 8.29 7.86 2g3pB1 TYR 177 HA -0.59 0.03 0.39 -0.75 4.56 3.64 2g3pB1 TYR 177 HB2 -0.78 0.06 0.13 -0.04 3.06 2.43 2g3pB1 TYR 177 HB3 -2.29 0.01 -0.02 -0.04 2.98 0.64 2g3pB1 TYR 177 HD2 -0.36 0.03 -0.05 -0.04 7.15 6.72 2g3pB1 TYR 177 HE2 0.06 0.33 0.06 -0.04 6.85 7.26 2g3pB1 ASP 178 H -0.22 0.64 -0.13 -0.55 8.40 8.14 2g3pB1 ASP 178 HA 0.14 0.04 0.34 -0.75 4.63 4.40 2g3pB1 ASP 178 HB2 -0.03 0.06 0.12 -0.04 2.71 2.82 2g3pB1 ASP 178 HB3 0.03 -0.03 -0.05 -0.04 2.70 2.61 2g3pB1 ALA 179 H -0.11 0.51 -0.22 -0.55 8.40 8.03 2g3pB1 ALA 179 HA -0.24 0.04 0.40 -0.75 4.34 3.78 2g3pB1 ALA 179 HB3 -0.30 0.03 0.05 -0.04 1.41 1.15 2g3pB1 TYR 180 H -0.05 0.57 -0.18 -0.55 8.29 8.08 2g3pB1 TYR 180 HA 0.03 -0.15 0.45 -0.75 4.56 4.13 2g3pB1 TYR 180 HB2 -0.06 -0.01 0.06 -0.04 3.06 3.00 2g3pB1 TYR 180 HB3 -0.40 0.15 0.19 -0.04 2.98 2.88 2g3pB1 TYR 180 HD2 -0.18 0.01 -0.06 -0.04 7.15 6.88 2g3pB1 TYR 180 HE2 -0.20 0.05 -0.08 -0.04 6.85 6.58 2g3pB1 TRP 181 H -0.02 0.71 -0.08 -0.55 7.97 8.03 2g3pB1 TRP 181 HA -0.16 0.04 0.38 -0.75 4.62 4.12 2g3pB1 TRP 181 HB2 0.01 0.07 0.08 -0.04 3.23 3.35 2g3pB1 TRP 181 HB3 -0.01 -0.04 0.06 -0.04 3.23 3.20 2g3pB1 TRP 181 HD1 0.22 -0.03 -0.04 -0.04 7.22 7.32 2g3pB1 TRP 181 HE1 0.37 0.03 0.02 -0.04 10.20 10.58 2g3pB1 TRP 181 HE3 -0.01 -0.02 -0.11 -0.04 7.59 7.41 2g3pB1 TRP 181 HZ2 -0.02 0.05 0.01 -0.04 7.44 7.44 2g3pB1 TRP 181 HZ3 -0.19 -0.04 -0.07 -0.04 7.13 6.79 2g3pB1 TRP 181 HH2 -0.54 0.03 -0.03 -0.04 7.19 6.61 2g3pB1 ASN 182 H -0.02 0.30 -0.45 -0.55 8.53 7.82 2g3pB1 ASN 182 HA -0.02 0.12 0.67 -0.75 4.76 4.77 2g3pB1 ASN 182 HB2 -0.13 0.02 0.11 -0.04 2.88 2.83 2g3pB1 ASN 182 HB3 -0.10 -0.07 0.13 -0.04 2.79 2.71 2g3pB1 ASN 182 HD21 0.02 -0.08 -0.06 -0.04 7.03 6.87 2g3pB1 ASN 182 HD22 -0.05 -0.08 -0.12 -0.04 7.74 7.44 2g3pB1 GLY 183 H -0.15 0.36 -0.40 -0.55 8.43 7.69 2g3pB1 GLY 183 HA2 -0.16 0.02 0.28 -0.51 4.01 3.64 2g3pB1 GLY 183 HA3 -0.16 0.09 0.46 -0.51 4.01 3.90 2g3pB1 LYS 184 H -0.42 0.60 0.09 -0.55 8.42 8.14 2g3pB1 LYS 184 HA -0.45 0.14 0.51 -0.75 4.32 3.77 2g3pB1 LYS 184 HB2 -1.21 0.02 -0.09 -0.04 1.87 0.55 2g3pB1 LYS 184 HB3 -1.34 -0.08 0.02 -0.04 1.79 0.34 2g3pB1 LYS 184 HG2 -0.50 0.09 -0.09 -0.04 1.46 0.92 2g3pB1 LYS 184 HG3 -0.78 -0.07 0.02 -0.04 1.46 0.58 2g3pB1 LYS 184 HD2 -1.58 -0.08 -0.00 -0.04 1.69 -0.02 2g3pB1 LYS 184 HD3 -0.55 0.05 -0.05 -0.04 1.68 1.09 2g3pB1 LYS 184 HE2 -0.30 0.06 -0.05 -0.04 2.99 2.66 2g3pB1 LYS 184 HE3 -0.39 -0.05 -0.03 -0.04 2.99 2.48 2g3pB1 PHE 185 H -0.24 0.18 -0.14 -0.55 8.34 7.59 2g3pB1 PHE 185 HA -0.10 0.17 0.82 -0.75 4.62 4.75 2g3pB1 PHE 185 HB2 -0.15 0.09 0.02 -0.04 3.15 3.07 2g3pB1 PHE 185 HB3 -0.45 -0.06 0.11 -0.04 3.06 2.62 2g3pB1 PHE 185 HD2 -0.09 -0.00 -0.07 -0.04 7.28 7.07 2g3pB1 PHE 185 HE2 -0.43 0.12 -0.09 -0.04 7.38 6.94 2g3pB1 PHE 185 HZ -1.60 0.00 -0.12 -0.04 7.32 5.56 2g3pB1 ARG 186 H -0.04 0.33 -0.43 -0.55 8.46 7.77 2g3pB1 ARG 186 HA 0.09 0.06 0.24 -0.75 4.34 3.99 2g3pB1 ARG 186 HB2 -0.11 0.12 0.09 -0.04 1.90 1.96 2g3pB1 ARG 186 HB3 -0.06 -0.02 0.03 -0.04 1.80 1.71 2g3pB1 ARG 186 HG2 -0.11 0.00 -0.22 -0.04 1.67 1.30 2g3pB1 ARG 186 HG3 -0.22 0.00 0.02 -0.04 1.67 1.43 2g3pB1 ARG 186 HD2 -0.14 0.04 0.02 -0.04 3.22 3.10 2g3pB1 ARG 186 HD3 -0.09 -0.01 -0.02 -0.04 3.22 3.06 2g3pB1 ASP 187 H 0.02 0.07 -0.26 -0.55 8.40 7.68 2g3pB1 ASP 187 HA -0.05 0.16 0.60 -0.75 4.63 4.59 2g3pB1 ASP 187 HB2 0.05 0.05 0.05 -0.04 2.71 2.82 2g3pB1 ASP 187 HB3 0.02 -0.00 0.05 -0.04 2.70 2.73 2g3pB1 CYS 188 H 0.01 0.24 -0.17 -0.55 8.50 8.04 2g3pB1 CYS 188 HA 0.18 0.26 0.98 -0.75 4.58 5.25 2g3pB1 CYS 188 HB2 0.21 0.09 -0.06 -0.04 2.97 3.17 2g3pB1 CYS 188 HB3 0.17 -0.03 -0.27 -0.04 2.97 2.81 2g3pB1 ALA 189 H -0.24 0.50 0.08 -0.55 8.40 8.20 2g3pB1 ALA 189 HA -0.58 0.28 0.80 -0.75 4.34 4.09 2g3pB1 ALA 189 HB3 -1.06 -0.01 0.00 -0.04 1.41 0.29 2g3pB1 PHE 190 H -0.17 0.14 -0.27 -0.55 8.34 7.48 2g3pB1 PHE 190 HA -0.04 0.28 0.97 -0.75 4.62 5.07 2g3pB1 PHE 190 HB2 -0.21 0.09 0.06 -0.04 3.15 3.04 2g3pB1 PHE 190 HB3 -0.11 -0.02 0.17 -0.04 3.06 3.06 2g3pB1 PHE 190 HD2 -0.06 0.04 -0.08 -0.04 7.28 7.14 2g3pB1 PHE 190 HE2 -0.03 -0.09 -0.18 -0.04 7.38 7.04 2g3pB1 PHE 190 HZ -0.49 0.05 -0.08 -0.04 7.32 6.75 2g3pB1 HIS 191 H 0.02 0.15 -0.23 -0.55 8.41 7.80 2g3pB1 HIS 191 HA -0.02 0.09 0.61 -0.75 4.63 4.56 2g3pB1 HIS 191 HB2 0.06 0.04 -0.03 -0.04 3.26 3.30 2g3pB1 HIS 191 HB3 0.03 0.03 0.01 -0.04 3.20 3.23 2g3pB1 HIS 191 HD2 -0.30 0.22 -0.18 -0.04 6.97 6.66 2g3pB1 HIS 191 HE1 -0.47 -0.01 0.01 -0.04 7.75 7.23 2g3pB1 SER 192 H 0.14 0.22 0.23 -0.55 8.46 8.50 2g3pB1 SER 192 HA 0.09 0.17 0.76 -0.75 4.49 4.76 2g3pB1 SER 192 HB2 0.07 -0.02 0.04 -0.04 3.95 4.00 2g3pB1 SER 192 HB3 0.07 -0.06 0.11 -0.04 3.93 4.01 2g3pB1 GLY 193 H 0.07 0.14 0.16 -0.55 8.43 8.26 2g3pB1 GLY 193 HA2 0.13 0.03 0.31 -0.51 4.01 3.97 2g3pB1 GLY 193 HA3 0.13 0.16 0.70 -0.51 4.01 4.49 2g3pB1 PHE 194 H 0.24 0.17 0.12 -0.55 8.34 8.31 2g3pB1 PHE 194 HA 0.02 0.17 0.91 -0.75 4.62 4.96 2g3pB1 PHE 194 HB2 0.02 -0.04 0.12 -0.04 3.15 3.22 2g3pB1 PHE 194 HB3 0.01 0.01 0.18 -0.04 3.06 3.23 2g3pB1 PHE 194 HD2 0.00 -0.04 -0.11 -0.04 7.28 7.09 2g3pB1 PHE 194 HE2 -0.00 0.00 -0.04 -0.04 7.38 7.29 2g3pB1 PHE 194 HZ -0.01 0.01 -0.03 -0.04 7.32 7.25 2g3pB1 ASN 195 H -0.13 0.25 -0.07 -0.55 8.53 8.04 2g3pB1 ASN 195 HA -0.01 0.10 0.81 -0.75 4.76 4.91 2g3pB1 ASN 195 HB2 0.09 -0.05 -0.06 -0.04 2.88 2.82 2g3pB1 ASN 195 HB3 -0.15 0.16 -0.06 -0.04 2.79 2.70 2g3pB1 ASN 195 HD21 0.22 0.05 -0.15 -0.04 7.03 7.10 2g3pB1 ASN 195 HD22 0.20 -0.03 -0.38 -0.04 7.74 7.50 2g3pB1 GLU 196 H -0.06 0.08 0.02 -0.55 8.60 8.10 2g3pB1 GLU 196 HA -0.16 0.18 0.46 -0.75 4.29 4.02 2g3pB1 GLU 196 HB2 -0.04 -0.06 0.08 -0.04 2.09 2.03 2g3pB1 GLU 196 HB3 -0.08 0.03 -0.05 -0.04 1.99 1.85 2g3pB1 GLU 196 HG2 -0.10 0.08 -0.07 -0.04 2.34 2.20 2g3pB1 GLU 196 HG3 0.01 -0.08 -0.10 -0.04 2.34 2.12 2g3pB1 ASP 197 H -0.16 -0.05 -0.02 -0.55 8.40 7.62 2g3pB1 ASP 197 HA -0.14 0.15 0.62 -0.75 4.63 4.51 2g3pB1 ASP 197 HB2 -0.19 -0.06 0.03 -0.04 2.71 2.44 2g3pB1 ASP 197 HB3 -0.14 0.10 0.03 -0.04 2.70 2.64 2g3pB1 PRO 198 HA -0.13 0.34 0.52 -0.51 4.44 4.65 2g3pB1 PRO 198 HB2 0.02 -0.05 -0.30 -0.04 2.28 1.91 2g3pB1 PRO 198 HB3 -0.04 0.03 -0.16 -0.04 2.02 1.81 2g3pB1 PRO 198 HG2 -0.04 -0.03 -0.02 -0.04 2.03 1.89 2g3pB1 PRO 198 HG3 -0.06 0.02 -0.02 -0.04 2.03 1.93 2g3pB1 PRO 198 HD2 -0.11 0.01 0.18 -0.04 3.68 3.72 2g3pB1 PRO 198 HD3 -0.12 0.22 0.20 -0.04 3.65 3.91 2g3pB1 PHE 199 H 0.13 0.55 0.36 -0.55 8.34 8.82 2g3pB1 PHE 199 HA 0.01 0.04 0.61 -0.75 4.62 4.54 2g3pB1 PHE 199 HB2 0.11 0.08 0.25 -0.04 3.15 3.54 2g3pB1 PHE 199 HB3 0.06 -0.01 0.03 -0.04 3.06 3.11 2g3pB1 PHE 199 HD2 -0.07 0.08 0.06 -0.04 7.28 7.31 2g3pB1 PHE 199 HE2 -0.21 -0.05 -0.03 -0.04 7.38 7.05 2g3pB1 PHE 199 HZ -0.27 -0.06 -0.04 -0.04 7.32 6.91 2g3pB1 VAL 200 H 0.16 0.16 0.15 -0.55 8.24 8.16 2g3pB1 VAL 200 HA 0.17 0.05 0.79 -0.75 4.13 4.37 2g3pB1 VAL 200 HB 0.10 -0.04 0.15 -0.04 2.12 2.29 2g3pB1 VAL 200 HG13 0.08 0.04 -0.08 -0.04 0.97 0.97 2g3pB1 VAL 200 HG23 0.06 0.01 -0.01 -0.04 0.95 0.97 2g3pB1 CYS 201 H 0.25 0.46 0.28 -0.55 8.50 8.94 2g3pB1 CYS 201 HA 0.20 -0.08 0.31 -0.75 4.58 4.27 2g3pB1 CYS 201 HB2 0.39 0.17 0.13 -0.04 2.97 3.62 2g3pB1 CYS 201 HB3 0.39 -0.14 0.06 -0.04 2.97 3.24 2g3pB1 GLU 202 H 0.16 0.01 0.16 -0.55 8.60 8.38 2g3pB1 GLU 202 HA 0.10 0.11 0.44 -0.75 4.29 4.18 2g3pB1 GLU 202 HB2 0.10 -0.07 0.18 -0.04 2.09 2.26 2g3pB1 GLU 202 HB3 0.09 0.01 0.06 -0.04 1.99 2.11 2g3pB1 GLU 202 HG2 0.08 0.06 0.04 -0.04 2.34 2.48 2g3pB1 GLU 202 HG3 0.09 -0.01 0.08 -0.04 2.34 2.46 2g3pB1 TYR 203 H 0.24 0.04 0.02 -0.55 8.29 8.05 2g3pB1 TYR 203 HA 0.03 0.05 0.48 -0.75 4.56 4.38 2g3pB1 TYR 203 HB2 -0.06 0.05 0.15 -0.04 3.06 3.16 2g3pB1 TYR 203 HB3 -0.04 0.04 0.12 -0.04 2.98 3.05 2g3pB1 TYR 203 HD2 -0.15 0.04 -0.08 -0.04 7.15 6.92 2g3pB1 TYR 203 HE2 -0.04 0.04 -0.12 -0.04 6.85 6.69 2g3pB1 GLN 204 H -0.36 0.20 0.19 -0.55 8.47 7.96 2g3pB1 GLN 204 HA -0.25 0.10 0.78 -0.75 4.36 4.23 2g3pB1 GLN 204 HB2 -0.68 0.03 0.08 -0.04 2.15 1.53 2g3pB1 GLN 204 HB3 -0.78 -0.04 0.18 -0.04 2.02 1.34 2g3pB1 GLN 204 HG2 -0.08 0.23 -0.37 -0.04 2.40 2.14 2g3pB1 GLN 204 HG3 -0.17 -0.04 -0.03 -0.04 2.39 2.12 2g3pB1 GLN 204 HE21 0.11 0.02 0.04 -0.04 6.97 7.09 2g3pB1 GLN 204 HE22 0.08 0.45 -0.05 -0.04 7.69 8.13 2g3pB1 GLY 205 H -1.45 -0.02 -0.08 -0.55 8.43 6.34 2g3pB1 GLY 205 HA2 -0.52 -0.02 0.29 -0.51 4.01 3.24 2g3pB1 GLY 205 HA3 -0.26 0.30 0.76 -0.51 4.01 4.30 2g3pB1 GLN 206 H 0.08 0.16 0.16 -0.55 8.47 8.32 2g3pB1 GLN 206 HA 0.15 0.02 0.56 -0.75 4.36 4.34 2g3pB1 GLN 206 HB2 0.15 -0.04 0.17 -0.04 2.15 2.39 2g3pB1 GLN 206 HB3 0.10 0.03 0.12 -0.04 2.02 2.23 2g3pB1 GLN 206 HG2 0.08 0.01 0.03 -0.04 2.40 2.48 2g3pB1 GLN 206 HG3 0.10 0.06 0.07 -0.04 2.39 2.58 2g3pB1 GLN 206 HE21 0.06 -0.00 0.00 -0.04 6.97 6.99 2g3pB1 GLN 206 HE22 0.06 0.02 0.01 -0.04 7.69 7.74 2g3pB1 SER 207 H 0.12 0.05 0.24 -0.55 8.46 8.33 2g3pB1 SER 207 HA -0.02 0.25 0.55 -0.75 4.49 4.52 2g3pB1 SER 207 HB2 0.07 -0.04 0.20 -0.04 3.95 4.13 2g3pB1 SER 207 HB3 0.01 -0.03 0.01 -0.04 3.93 3.88 2g3pB1 SER 208 H -0.10 0.69 0.35 -0.55 8.46 8.85 2g3pB1 SER 208 HA -0.02 0.03 0.33 -0.75 4.49 4.07 2g3pB1 SER 208 HB2 0.03 0.15 -0.15 -0.04 3.95 3.93 2g3pB1 SER 208 HB3 0.02 -0.06 -0.25 -0.04 3.93 3.60 2g3pB1 ASP 209 H -0.07 0.15 0.10 -0.55 8.40 8.04 2g3pB1 ASP 209 HA -0.08 0.32 1.07 -0.75 4.63 5.18 2g3pB1 ASP 209 HB2 -0.07 -0.07 0.05 -0.04 2.71 2.58 2g3pB1 ASP 209 HB3 -0.08 -0.02 -0.14 -0.04 2.70 2.42 2g3pB1 LEU 210 H -0.08 0.55 0.12 -0.55 8.37 8.42 2g3pB1 LEU 210 HA -0.20 0.15 0.69 -0.75 4.35 4.24 2g3pB1 LEU 210 HB2 -0.03 -0.05 -0.03 -0.04 1.64 1.49 2g3pB1 LEU 210 HB3 0.00 0.10 -0.23 -0.04 1.64 1.47 2g3pB1 LEU 210 HG 0.03 0.04 -0.23 -0.04 1.64 1.44 2g3pB1 LEU 210 HD13 -0.03 -0.02 -0.49 -0.04 0.93 0.36 2g3pB1 LEU 210 HD23 0.06 0.02 -0.25 -0.04 0.89 0.69 2g3pB1 PRO 211 HA -0.07 0.02 0.29 -0.51 4.44 4.17 2g3pB1 PRO 211 HB2 -0.02 0.05 -0.08 -0.04 2.28 2.20 2g3pB1 PRO 211 HB3 -0.07 0.05 0.05 -0.04 2.02 2.01 2g3pB1 PRO 211 HG2 -0.13 0.01 0.02 -0.04 2.03 1.88 2g3pB1 PRO 211 HG3 -0.29 0.06 0.02 -0.04 2.03 1.77 2g3pB1 PRO 211 HD2 -0.33 0.04 0.12 -0.04 3.68 3.47 2g3pB1 PRO 211 HD3 -0.56 0.27 0.16 -0.04 3.65 3.48 2g3pB1 GLN 212 H -0.03 0.22 -0.04 -0.55 8.47 8.08 2g3pB1 GLN 212 HA -0.05 0.04 0.57 -0.75 4.36 4.17 2g3pB1 GLN 212 HB2 0.00 -0.04 -0.44 -0.04 2.15 1.64 2g3pB1 GLN 212 HB3 0.02 0.14 -0.11 -0.04 2.02 2.02 2g3pB1 GLN 212 HG2 -0.01 0.10 -0.41 -0.04 2.40 2.04 2g3pB1 GLN 212 HG3 0.03 -0.01 -0.16 -0.04 2.39 2.22 2g3pB1 GLN 212 HE21 -0.05 -0.13 -0.15 -0.04 6.97 6.60 2g3pB1 GLN 212 HE22 -0.02 0.44 -0.34 -0.04 7.69 7.73 2g3pB1 PRO 213 HA -0.06 0.01 0.34 -0.51 4.44 4.22 2g3pB1 PRO 213 HB2 -0.11 -0.00 0.02 -0.04 2.28 2.15 2g3pB1 PRO 213 HB3 0.03 0.16 -0.00 -0.04 2.02 2.17 2g3pB1 PRO 213 HG2 -0.07 0.05 -0.13 -0.04 2.03 1.83 2g3pB1 PRO 213 HG3 -0.01 -0.02 -0.01 -0.04 2.03 1.95 2g3pB1 PRO 213 HD2 -0.03 0.04 0.21 -0.04 3.68 3.86 2g3pB1 PRO 213 HD3 -0.01 0.06 0.24 -0.04 3.65 3.90 2g3pB1 PRO 214 HA -0.23 0.19 0.36 -0.51 4.44 4.26 2g3pB1 PRO 214 HB2 -0.40 -0.14 -0.15 -0.04 2.28 1.55 2g3pB1 PRO 214 HB3 -0.29 0.05 -0.31 -0.04 2.02 1.43 2g3pB1 PRO 214 HG2 -0.93 -0.01 0.03 -0.04 2.03 1.07 2g3pB1 PRO 214 HG3 -1.01 0.04 -0.02 -0.04 2.03 1.01 2g3pB1 PRO 214 HD2 -0.59 0.08 0.18 -0.04 3.68 3.31 2g3pB1 PRO 214 HD3 -0.39 0.14 0.12 -0.04 3.65 3.47 2g3pB1 VAL 215 H -0.46 0.68 0.32 -0.55 8.24 8.23 2g3pB1 VAL 215 HA -0.31 0.09 0.40 -0.75 4.13 3.55 2g3pB1 VAL 215 HB -0.59 0.08 0.19 -0.04 2.12 1.76 2g3pB1 VAL 215 HG13 -2.18 -0.02 -0.12 -0.04 0.97 -1.40 2g3pB1 VAL 215 HG23 -0.32 0.00 0.03 -0.04 0.95 0.62 2g3pB1 ASN 216 H -0.75 0.05 -0.16 -0.55 8.53 7.12 2g3pB1 ASN 216 HA -0.60 0.16 0.75 -0.75 4.76 4.31 2g3pB1 ASN 216 HB2 -0.52 0.07 0.27 -0.04 2.88 2.66 2g3pB1 ASN 216 HB3 -1.08 -0.02 0.07 -0.04 2.79 1.71 2g3pB1 ASN 216 HD21 -0.02 0.40 0.14 -0.04 7.03 7.51 2g3pB1 ASN 216 HD22 -0.10 0.52 0.19 -0.04 7.74 8.31 2g3pB1 ALA 217 H -0.19 0.43 -0.48 -0.55 8.40 7.62 2g3pB1 ALA 217 HA -0.06 -0.02 0.29 -0.75 4.34 3.80 2g3pB1 ALA 217 HB3 -0.10 -0.01 0.04 -0.04 1.41 1.30 2g3pB1 ALA 218 H 0.15 0.10 -0.14 -0.55 8.40 7.96 2g3pB1 ALA 218 HA 0.12 -0.01 0.31 -0.75 4.34 4.01 2g3pB1 ALA 218 HB3 0.04 0.01 -0.05 -0.04 1.41 1.37 2g3pB1 ALA 219 H 0.13 0.08 0.09 -0.55 8.40 8.15 2g3pB1 ALA 219 HA 0.31 0.04 0.37 -0.75 4.34 4.30 2g3pB1 ALA 219 HB3 0.29 0.01 0.10 -0.04 1.41 1.78 2g3pB1 HIS 220 H 0.23 0.41 0.44 -0.55 8.41 8.94 2g3pB1 HIS 220 HA -0.04 0.08 0.57 -0.75 4.63 4.49 2g3pB1 HIS 220 HB2 -0.60 0.21 0.12 -0.04 3.26 2.95 2g3pB1 HIS 220 HB3 -0.27 -0.16 -0.07 -0.04 3.20 2.65 2g3pB1 HIS 220 HD2 -0.01 0.21 -0.21 -0.04 6.97 6.91 2g3pB1 HIS 220 HE1 -0.17 0.03 0.04 -0.04 7.75 7.60 2g3pB1 HIS 221 H -0.00 0.04 0.03 -0.55 8.41 7.93 2g3pB1 HIS 221 HA 0.00 0.09 0.44 -0.75 4.63 4.41 2g3pB1 HIS 221 HB2 -0.30 -0.01 0.16 -0.04 3.26 3.08 2g3pB1 HIS 221 HB3 -0.08 0.01 0.18 -0.04 3.20 3.26 2g3pB1 HIS 221 HD2 0.04 -0.14 0.13 -0.04 6.97 6.95 2g3pB1 HIS 221 HE1 -0.02 0.10 0.05 -0.04 7.75 7.84 2g3pB1 HIS 222 H 0.07 0.60 -0.23 -0.55 8.41 8.30 2g3pB1 HIS 222 HA 0.10 0.04 0.55 -0.75 4.63 4.57 2g3pB1 HIS 222 HB2 0.08 0.05 -0.17 -0.04 3.26 3.18 2g3pB1 HIS 222 HB3 0.09 -0.03 -0.08 -0.04 3.20 3.14 2g3pB1 HIS 222 HD2 0.08 0.09 -0.30 -0.04 6.97 6.80 2g3pB1 HIS 222 HE1 0.05 -0.03 -0.02 -0.04 7.75 7.71 2g3pB1 HIS 223 H 0.18 0.09 0.05 -0.55 8.41 8.19 2g3pB1 HIS 223 HA 0.09 0.02 0.25 -0.75 4.63 4.24 2g3pB1 HIS 223 HB2 0.08 -0.03 -0.19 -0.04 3.26 3.08 2g3pB1 HIS 223 HB3 0.09 0.24 0.31 -0.04 3.20 3.80 2g3pB1 HIS 223 HD2 0.03 -0.03 -0.00 -0.04 6.97 6.92 2g3pB1 HIS 223 HE1 0.01 0.01 0.03 -0.04 7.75 7.76 2g3pB1 HIS 224 H 0.07 0.03 -0.14 -0.55 8.41 7.83 2g3pB1 HIS 224 HA -0.02 0.03 0.06 -0.75 4.63 3.94 2g3pB1 HIS 224 HB2 -0.16 -0.10 -0.25 -0.04 3.26 2.71 2g3pB1 HIS 224 HB3 -0.14 0.37 0.04 -0.04 3.20 3.43 2g3pB1 HIS 224 HD2 -0.04 -0.05 0.00 -0.04 6.97 6.84 2g3pB1 HIS 224 HE1 0.00 -0.04 0.03 -0.04 7.75 7.69