============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 28 rings ring int. center anis. iso. HIS 2 0.900 25.800 -12.837 24.430 -99.200 -91.000 TYR 10 0.840 13.808 3.907 20.205 -99.200 -91.000 PHE 11 1.000 8.946 10.367 27.578 -99.200 -91.000 TRP 17 1.040 7.463 16.200 30.610 -99.200 -91.000 TRP6 17 1.020 8.060 14.019 31.276 -99.200 -91.000 HIS 21 0.900 17.730 12.768 33.454 -99.200 -91.000 TYR 23 0.840 13.190 5.113 39.692 -99.200 -91.000 TYR 24 0.840 16.876 1.043 34.910 -99.200 -91.000 TYR 25 0.840 9.844 0.383 40.258 -99.200 -91.000 TRP 36 1.040 12.551 10.676 41.395 -99.200 -91.000 TRP6 36 1.020 10.928 9.666 39.999 -99.200 -91.000 HIS 44 0.900 17.222 14.621 19.487 -99.200 -91.000 TYR 45 0.840 15.758 7.359 16.830 -99.200 -91.000 TRP 49 1.040 9.559 9.585 18.440 -99.200 -91.000 TRP6 49 1.020 8.305 8.153 19.855 -99.200 -91.000 TYR 50 0.840 14.804 13.929 23.924 -99.200 -91.000 HIS 52 0.900 19.423 4.270 29.198 -99.200 -91.000 PHE 64 1.000 9.050 6.923 29.422 -99.200 -91.000 TRP 72 1.040 2.841 9.553 30.841 -99.200 -91.000 TRP6 72 1.020 2.561 10.769 28.813 -99.200 -91.000 PHE 80 1.000 3.565 3.925 31.494 -99.200 -91.000 PHE 81 1.000 6.287 -6.500 33.440 -99.200 -91.000 TRP 87 1.040 9.867 2.722 19.031 -99.200 -91.000 TRP6 87 1.020 11.085 4.457 17.957 -99.200 -91.000 PHE 88 1.000 3.884 6.293 27.221 -99.200 -91.000 TRP 92 1.040 4.083 1.640 26.969 -99.200 -91.000 TRP6 92 1.020 6.423 1.948 26.957 -99.200 -91.000 HIS 93 0.900 2.316 3.335 19.018 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2c3gA1 GLY 1 HA2 0.04 -0.04 0.11 -0.51 4.01 3.61 2c3gA1 GLY 1 HA3 0.06 -0.09 0.23 -0.51 4.01 3.70 2c3gA1 HIS 2 H -0.01 0.00 0.03 -0.55 8.41 7.88 2c3gA1 HIS 2 HA -0.01 -0.06 0.35 -0.75 4.63 4.15 2c3gA1 HIS 2 HB2 -0.01 0.16 -0.79 -0.04 3.26 2.58 2c3gA1 HIS 2 HB3 -0.01 0.01 -0.24 -0.04 3.20 2.92 2c3gA1 HIS 2 HD2 -0.01 0.06 -0.02 -0.04 6.97 6.95 2c3gA1 HIS 2 HE1 -0.01 -0.01 0.03 -0.04 7.75 7.72 2c3gA1 MET 3 H -0.13 0.28 0.17 -0.55 8.47 8.24 2c3gA1 MET 3 HA 0.03 0.14 0.61 -0.75 4.52 4.55 2c3gA1 MET 3 HB2 -0.01 -0.01 0.10 -0.04 2.15 2.18 2c3gA1 MET 3 HB3 -0.02 0.08 -0.19 -0.04 2.03 1.86 2c3gA1 MET 3 HG2 -0.11 -0.09 -0.14 -0.04 2.63 2.25 2c3gA1 MET 3 HG3 -0.05 0.12 -0.37 -0.04 2.56 2.22 2c3gA1 MET 3 HE3 -0.09 -0.01 -0.05 -0.04 2.10 1.91 2c3gA1 ALA 4 H 0.00 0.16 0.12 -0.55 8.40 8.13 2c3gA1 ALA 4 HA 0.02 0.08 0.72 -0.75 4.34 4.40 2c3gA1 ALA 4 HB3 -0.01 0.01 0.10 -0.04 1.41 1.47 2c3gA1 SER 5 H -0.01 0.21 0.24 -0.55 8.46 8.35 2c3gA1 SER 5 HA -0.05 0.18 0.78 -0.75 4.49 4.64 2c3gA1 SER 5 HB2 -0.05 0.01 0.05 -0.04 3.95 3.92 2c3gA1 SER 5 HB3 -0.06 0.06 -0.02 -0.04 3.93 3.86 2c3gA1 GLY 6 H -0.07 0.27 0.15 -0.55 8.43 8.24 2c3gA1 GLY 6 HA2 -0.08 0.19 0.34 -0.51 4.01 3.95 2c3gA1 GLY 6 HA3 -0.10 0.19 0.76 -0.51 4.01 4.35 2c3gA1 LEU 7 H -0.15 0.62 0.17 -0.55 8.37 8.46 2c3gA1 LEU 7 HA -0.12 0.14 0.96 -0.75 4.35 4.57 2c3gA1 LEU 7 HB2 -0.18 0.00 -0.09 -0.04 1.64 1.33 2c3gA1 LEU 7 HB3 -0.17 0.01 -0.13 -0.04 1.64 1.30 2c3gA1 LEU 7 HG -0.19 0.07 -0.36 -0.04 1.64 1.12 2c3gA1 LEU 7 HD13 -0.13 0.02 -0.29 -0.04 0.93 0.49 2c3gA1 LEU 7 HD23 -0.22 -0.13 -0.55 -0.04 0.89 -0.06 2c3gA1 THR 8 H -0.10 0.15 0.09 -0.55 8.28 7.87 2c3gA1 THR 8 HA -0.23 0.17 0.86 -0.75 4.39 4.44 2c3gA1 THR 8 HB -0.08 -0.03 0.10 -0.04 4.32 4.26 2c3gA1 THR 8 HG23 -0.49 0.00 -0.20 -0.04 1.22 0.49 2c3gA1 ILE 9 H -0.24 0.62 0.31 -0.55 8.25 8.38 2c3gA1 ILE 9 HA 0.08 0.22 1.05 -0.75 4.18 4.78 2c3gA1 ILE 9 HB 0.07 0.05 0.04 -0.04 1.89 2.01 2c3gA1 ILE 9 HG12 0.20 -0.02 -0.15 -0.04 1.49 1.48 2c3gA1 ILE 9 HG13 0.25 0.02 -0.01 -0.04 1.21 1.43 2c3gA1 ILE 9 HG23 0.50 -0.02 -0.21 -0.04 0.93 1.16 2c3gA1 ILE 9 HD13 -0.09 -0.03 -0.54 -0.04 0.88 0.19 2c3gA1 TYR 10 H 0.06 1.16 0.55 -0.55 8.29 9.51 2c3gA1 TYR 10 HA -0.13 0.30 1.19 -0.75 4.56 5.16 2c3gA1 TYR 10 HB2 -1.12 -0.09 0.17 -0.04 3.06 1.97 2c3gA1 TYR 10 HB3 -0.55 -0.01 0.02 -0.04 2.98 2.39 2c3gA1 TYR 10 HD2 -1.21 0.09 -0.20 -0.04 7.15 5.79 2c3gA1 TYR 10 HE2 -0.99 -0.00 -0.15 -0.04 6.85 5.67 2c3gA1 PHE 11 H 0.38 0.82 0.36 -0.55 8.34 9.35 2c3gA1 PHE 11 HA -0.19 0.18 1.02 -0.75 4.62 4.87 2c3gA1 PHE 11 HB2 -0.42 0.00 -0.20 -0.04 3.15 2.49 2c3gA1 PHE 11 HB3 -0.08 -0.01 0.02 -0.04 3.06 2.94 2c3gA1 PHE 11 HD2 -0.61 0.01 -0.03 -0.04 7.28 6.61 2c3gA1 PHE 11 HE2 -0.55 -0.03 -0.11 -0.04 7.38 6.64 2c3gA1 PHE 11 HZ -1.02 -0.06 -0.11 -0.04 7.32 6.10 2c3gA1 LYS 12 H -0.66 0.62 0.26 -0.55 8.42 8.08 2c3gA1 LYS 12 HA -0.98 0.19 0.79 -0.75 4.32 3.57 2c3gA1 LYS 12 HB2 -2.53 -0.05 0.03 -0.04 1.87 -0.72 2c3gA1 LYS 12 HB3 -1.00 -0.03 0.27 -0.04 1.79 0.99 2c3gA1 LYS 12 HG2 -0.67 -0.02 -0.10 -0.04 1.46 0.63 2c3gA1 LYS 12 HG3 -0.85 0.10 -0.11 -0.04 1.46 0.56 2c3gA1 LYS 12 HD2 -0.95 -0.09 -0.05 -0.04 1.69 0.56 2c3gA1 LYS 12 HD3 -1.69 -0.01 -0.04 -0.04 1.68 -0.10 2c3gA1 LYS 12 HE2 -0.39 0.01 0.01 -0.04 2.99 2.58 2c3gA1 LYS 12 HE3 -0.37 0.01 -0.02 -0.04 2.99 2.56 2c3gA1 LYS 13 H -0.51 0.70 0.26 -0.55 8.42 8.32 2c3gA1 LYS 13 HA -1.39 0.03 0.32 -0.75 4.32 2.52 2c3gA1 LYS 13 HB2 -0.42 -0.02 0.04 -0.04 1.87 1.44 2c3gA1 LYS 13 HB3 -0.18 -0.01 0.11 -0.04 1.79 1.67 2c3gA1 LYS 13 HG2 -0.13 0.25 -0.16 -0.04 1.46 1.37 2c3gA1 LYS 13 HG3 0.01 -0.09 -0.05 -0.04 1.46 1.29 2c3gA1 LYS 13 HD2 0.06 0.21 -0.24 -0.04 1.69 1.69 2c3gA1 LYS 13 HD3 -0.54 -0.07 -0.07 -0.04 1.68 0.96 2c3gA1 LYS 13 HE2 0.01 -0.09 -0.13 -0.04 2.99 2.73 2c3gA1 LYS 13 HE3 0.04 -0.10 -0.08 -0.04 2.99 2.81 2c3gA1 PRO 14 HA -0.22 0.06 0.57 -0.51 4.44 4.34 2c3gA1 PRO 14 HB2 -0.36 -0.10 0.02 -0.04 2.28 1.81 2c3gA1 PRO 14 HB3 -0.13 0.01 0.11 -0.04 2.02 1.98 2c3gA1 PRO 14 HG2 -0.69 0.01 0.03 -0.04 2.03 1.34 2c3gA1 PRO 14 HG3 -0.13 0.11 0.06 -0.04 2.03 2.04 2c3gA1 PRO 14 HD2 -1.80 0.04 0.14 -0.04 3.68 2.02 2c3gA1 PRO 14 HD3 -1.08 0.25 0.21 -0.04 3.65 3.00 2c3gA1 ASP 15 H -0.05 0.11 0.17 -0.55 8.40 8.08 2c3gA1 ASP 15 HA 0.01 0.20 0.28 -0.75 4.63 4.37 2c3gA1 ASP 15 HB2 -0.00 -0.06 0.14 -0.04 2.71 2.74 2c3gA1 ASP 15 HB3 0.02 0.02 0.03 -0.04 2.70 2.73 2c3gA1 SER 16 H 0.12 -0.02 -0.23 -0.55 8.46 7.78 2c3gA1 SER 16 HA 0.11 0.11 0.49 -0.75 4.49 4.45 2c3gA1 SER 16 HB2 0.13 -0.00 0.07 -0.04 3.95 4.10 2c3gA1 SER 16 HB3 0.12 -0.02 0.06 -0.04 3.93 4.04 2c3gA1 TRP 17 H 0.39 0.35 -0.52 -0.55 7.97 7.65 2c3gA1 TRP 17 HA 0.05 -0.09 0.38 -0.75 4.62 4.20 2c3gA1 TRP 17 HB2 0.04 0.29 0.03 -0.04 3.23 3.54 2c3gA1 TRP 17 HB3 0.07 0.18 -0.11 -0.04 3.23 3.33 2c3gA1 TRP 17 HD1 0.07 -0.16 -0.22 -0.04 7.22 6.88 2c3gA1 TRP 17 HE1 0.13 -0.00 -0.07 -0.04 10.20 10.21 2c3gA1 TRP 17 HE3 0.24 0.14 -0.25 -0.04 7.59 7.68 2c3gA1 TRP 17 HZ2 0.41 0.13 -0.37 -0.04 7.44 7.57 2c3gA1 TRP 17 HZ3 0.24 0.01 -0.36 -0.04 7.13 6.98 2c3gA1 TRP 17 HH2 0.44 0.04 -0.46 -0.04 7.19 7.17 2c3gA1 GLY 18 H 0.06 -0.08 0.12 -0.55 8.43 7.98 2c3gA1 GLY 18 HA2 0.08 0.19 0.65 -0.51 4.01 4.42 2c3gA1 GLY 18 HA3 0.05 -0.09 0.37 -0.51 4.01 3.83 2c3gA1 THR 19 H 0.06 0.04 0.12 -0.55 8.28 7.96 2c3gA1 THR 19 HA -0.02 0.13 0.29 -0.75 4.39 4.03 2c3gA1 THR 19 HB 0.12 -0.12 0.15 -0.04 4.32 4.42 2c3gA1 THR 19 HG23 -0.12 0.03 -0.15 -0.04 1.22 0.94 2c3gA1 PRO 20 HA 0.28 0.21 0.66 -0.51 4.44 5.08 2c3gA1 PRO 20 HB2 0.21 0.00 -0.05 -0.04 2.28 2.41 2c3gA1 PRO 20 HB3 0.17 0.01 0.04 -0.04 2.02 2.20 2c3gA1 PRO 20 HG2 -0.17 0.10 0.16 -0.04 2.03 2.08 2c3gA1 PRO 20 HG3 -1.37 0.03 0.04 -0.04 2.03 0.69 2c3gA1 PRO 20 HD2 -0.21 0.05 0.20 -0.04 3.68 3.68 2c3gA1 PRO 20 HD3 -0.45 0.13 0.12 -0.04 3.65 3.41 2c3gA1 HIS 21 H 0.26 0.83 0.43 -0.55 8.41 9.38 2c3gA1 HIS 21 HA 0.02 0.12 0.87 -0.75 4.63 4.89 2c3gA1 HIS 21 HB2 -0.12 0.00 -0.16 -0.04 3.26 2.95 2c3gA1 HIS 21 HB3 -0.09 0.04 -0.33 -0.04 3.20 2.78 2c3gA1 HIS 21 HD2 -0.03 0.13 -0.30 -0.04 6.97 6.72 2c3gA1 HIS 21 HE1 -0.02 -0.07 -0.11 -0.04 7.75 7.50 2c3gA1 LEU 22 H 0.05 0.70 0.04 -0.55 8.37 8.61 2c3gA1 LEU 22 HA 0.08 0.22 1.06 -0.75 4.35 4.96 2c3gA1 LEU 22 HB2 0.13 -0.05 -0.17 -0.04 1.64 1.52 2c3gA1 LEU 22 HB3 0.02 -0.00 0.04 -0.04 1.64 1.66 2c3gA1 LEU 22 HG 0.14 0.03 -0.40 -0.04 1.64 1.37 2c3gA1 LEU 22 HD13 -0.06 0.02 -0.16 -0.04 0.93 0.69 2c3gA1 LEU 22 HD23 0.10 -0.02 -0.16 -0.04 0.89 0.77 2c3gA1 TYR 23 H 0.09 0.59 0.25 -0.55 8.29 8.66 2c3gA1 TYR 23 HA -0.03 0.12 0.88 -0.75 4.56 4.77 2c3gA1 TYR 23 HB2 -0.25 0.05 -0.02 -0.04 3.06 2.79 2c3gA1 TYR 23 HB3 0.03 0.02 0.08 -0.04 2.98 3.06 2c3gA1 TYR 23 HD2 0.24 0.03 -0.17 -0.04 7.15 7.21 2c3gA1 TYR 23 HE2 0.06 0.11 -0.19 -0.04 6.85 6.79 2c3gA1 TYR 24 H -0.73 0.27 0.22 -0.55 8.29 7.51 2c3gA1 TYR 24 HA -0.28 0.32 0.99 -0.75 4.56 4.83 2c3gA1 TYR 24 HB2 -0.18 -0.00 0.03 -0.04 3.06 2.87 2c3gA1 TYR 24 HB3 -0.14 0.01 -0.22 -0.04 2.98 2.59 2c3gA1 TYR 24 HD2 -0.07 0.04 -0.23 -0.04 7.15 6.85 2c3gA1 TYR 24 HE2 0.01 0.06 0.04 -0.04 6.85 6.91 2c3gA1 TYR 25 H -0.37 0.50 0.29 -0.55 8.29 8.16 2c3gA1 TYR 25 HA -0.13 0.15 0.77 -0.75 4.56 4.60 2c3gA1 TYR 25 HB2 -0.04 -0.15 0.18 -0.04 3.06 3.01 2c3gA1 TYR 25 HB3 -0.20 0.11 -0.12 -0.04 2.98 2.73 2c3gA1 TYR 25 HD2 -0.17 -0.05 -0.14 -0.04 7.15 6.74 2c3gA1 TYR 25 HE2 0.08 0.02 -0.13 -0.04 6.85 6.78 2c3gA1 ASP 26 H 0.28 0.11 0.12 -0.55 8.40 8.36 2c3gA1 ASP 26 HA 0.07 -0.00 0.31 -0.75 4.63 4.26 2c3gA1 ASP 26 HB2 0.06 0.06 0.05 -0.04 2.71 2.84 2c3gA1 ASP 26 HB3 0.13 -0.03 0.14 -0.04 2.70 2.90 2c3gA1 THR 27 H 0.05 -0.02 -0.24 -0.55 8.28 7.52 2c3gA1 THR 27 HA -0.00 0.26 0.71 -0.75 4.39 4.61 2c3gA1 THR 27 HB 0.03 0.14 -0.05 -0.04 4.32 4.41 2c3gA1 THR 27 HG23 0.18 -0.01 -0.11 -0.04 1.22 1.24 2c3gA1 ASN 28 H -0.01 0.54 0.20 -0.55 8.53 8.71 2c3gA1 ASN 28 HA 0.02 -0.09 0.38 -0.75 4.76 4.32 2c3gA1 ASN 28 HB2 0.03 0.09 -0.20 -0.04 2.88 2.76 2c3gA1 ASN 28 HB3 0.03 -0.02 0.04 -0.04 2.79 2.80 2c3gA1 ASN 28 HD21 0.02 -0.01 -0.04 -0.04 7.03 6.95 2c3gA1 ASN 28 HD22 0.04 0.01 -0.05 -0.04 7.74 7.70 2c3gA1 PRO 29 HA 0.01 0.01 0.37 -0.51 4.44 4.33 2c3gA1 PRO 29 HB2 0.01 0.12 -0.08 -0.04 2.28 2.29 2c3gA1 PRO 29 HB3 0.01 -0.02 0.11 -0.04 2.02 2.09 2c3gA1 PRO 29 HG2 0.00 0.22 0.11 -0.04 2.03 2.32 2c3gA1 PRO 29 HG3 0.00 -0.01 0.12 -0.04 2.03 2.11 2c3gA1 PRO 29 HD2 -0.02 0.08 0.63 -0.04 3.68 4.34 2c3gA1 PRO 29 HD3 -0.00 0.04 0.20 -0.04 3.65 3.85 2c3gA1 LYS 30 H 0.02 0.06 0.09 -0.55 8.42 8.04 2c3gA1 LYS 30 HA 0.03 0.12 0.20 -0.75 4.32 3.92 2c3gA1 LYS 30 HB2 0.02 -0.01 0.13 -0.04 1.87 1.97 2c3gA1 LYS 30 HB3 0.02 -0.03 0.05 -0.04 1.79 1.79 2c3gA1 LYS 30 HG2 0.03 -0.04 -0.01 -0.04 1.46 1.39 2c3gA1 LYS 30 HG3 0.03 0.03 -0.05 -0.04 1.46 1.44 2c3gA1 LYS 30 HD2 0.04 -0.03 0.07 -0.04 1.69 1.74 2c3gA1 LYS 30 HD3 0.03 0.08 0.05 -0.04 1.68 1.81 2c3gA1 LYS 30 HE2 0.04 -0.00 0.03 -0.04 2.99 3.01 2c3gA1 LYS 30 HE3 0.03 -0.01 0.02 -0.04 2.99 2.99 2c3gA1 VAL 31 H 0.05 0.28 0.19 -0.55 8.24 8.21 2c3gA1 VAL 31 HA 0.04 0.07 0.66 -0.75 4.13 4.15 2c3gA1 VAL 31 HB 0.04 0.18 -0.28 -0.04 2.12 2.02 2c3gA1 VAL 31 HG13 0.11 0.03 -0.18 -0.04 0.97 0.90 2c3gA1 VAL 31 HG23 0.03 0.01 -0.02 -0.04 0.95 0.93 2c3gA1 ASP 32 H 0.05 0.10 0.11 -0.55 8.40 8.12 2c3gA1 ASP 32 HA 0.04 0.00 0.46 -0.75 4.63 4.37 2c3gA1 ASP 32 HB2 0.05 0.00 0.16 -0.04 2.71 2.88 2c3gA1 ASP 32 HB3 0.05 0.00 -0.05 -0.04 2.70 2.66 2c3gA1 GLU 33 H 0.01 0.11 0.25 -0.55 8.60 8.43 2c3gA1 GLU 33 HA -0.15 0.28 1.01 -0.75 4.29 4.68 2c3gA1 GLU 33 HB2 -0.05 0.01 0.05 -0.04 2.09 2.06 2c3gA1 GLU 33 HB3 -0.13 0.16 0.21 -0.04 1.99 2.18 2c3gA1 GLU 33 HG2 0.03 0.15 0.11 -0.04 2.34 2.59 2c3gA1 GLU 33 HG3 0.02 -0.06 0.12 -0.04 2.34 2.38 2c3gA1 PRO 34 HA -0.02 -0.02 0.46 -0.51 4.44 4.35 2c3gA1 PRO 34 HB2 -0.00 0.14 -0.15 -0.04 2.28 2.23 2c3gA1 PRO 34 HB3 -0.07 0.06 0.04 -0.04 2.02 2.01 2c3gA1 PRO 34 HG2 -0.42 -0.06 0.18 -0.04 2.03 1.69 2c3gA1 PRO 34 HG3 -0.65 0.12 0.20 -0.04 2.03 1.67 2c3gA1 PRO 34 HD2 -1.03 0.29 0.36 -0.04 3.68 3.26 2c3gA1 PRO 34 HD3 -0.69 0.16 0.22 -0.04 3.65 3.30 2c3gA1 THR 35 H 0.04 0.09 0.11 -0.55 8.28 7.97 2c3gA1 THR 35 HA 0.12 0.12 0.60 -0.75 4.39 4.48 2c3gA1 THR 35 HB 0.03 -0.02 0.13 -0.04 4.32 4.42 2c3gA1 THR 35 HG23 0.04 -0.19 0.02 -0.04 1.22 1.04 2c3gA1 TRP 36 H 0.13 0.16 0.12 -0.55 7.97 7.83 2c3gA1 TRP 36 HA -0.59 0.15 0.44 -0.75 4.62 3.86 2c3gA1 TRP 36 HB2 -0.53 0.02 0.10 -0.04 3.23 2.77 2c3gA1 TRP 36 HB3 -0.24 -0.06 0.09 -0.04 3.23 2.97 2c3gA1 TRP 36 HD1 -0.17 -0.04 -0.15 -0.04 7.22 6.82 2c3gA1 TRP 36 HE1 -0.15 0.06 -0.06 -0.04 10.20 10.01 2c3gA1 TRP 36 HE3 -1.59 -0.04 -0.04 -0.04 7.59 5.87 2c3gA1 TRP 36 HZ2 -0.11 0.06 -0.05 -0.04 7.44 7.31 2c3gA1 TRP 36 HZ3 0.00 -0.00 -0.09 -0.04 7.13 7.00 2c3gA1 TRP 36 HH2 -0.03 0.06 -0.06 -0.04 7.19 7.12 2c3gA1 SER 37 H 0.03 -0.04 -0.22 -0.55 8.46 7.68 2c3gA1 SER 37 HA -0.24 0.29 0.59 -0.75 4.49 4.38 2c3gA1 SER 37 HB2 -0.06 0.07 0.06 -0.04 3.95 3.98 2c3gA1 SER 37 HB3 0.03 -0.04 0.00 -0.04 3.93 3.87 2c3gA1 GLU 38 H -0.02 -0.09 -0.35 -0.55 8.60 7.58 2c3gA1 GLU 38 HA -0.03 0.24 0.76 -0.75 4.29 4.50 2c3gA1 GLU 38 HB2 0.00 0.05 0.08 -0.04 2.09 2.18 2c3gA1 GLU 38 HB3 0.00 -0.14 0.05 -0.04 1.99 1.86 2c3gA1 GLU 38 HG2 0.02 -0.30 0.02 -0.04 2.34 2.04 2c3gA1 GLU 38 HG3 0.01 0.11 0.02 -0.04 2.34 2.44 2c3gA1 ALA 39 H -0.07 0.13 -0.44 -0.55 8.40 7.47 2c3gA1 ALA 39 HA 0.02 0.03 0.43 -0.75 4.34 4.06 2c3gA1 ALA 39 HB3 -0.03 0.02 -0.25 -0.04 1.41 1.11 2c3gA1 PRO 40 HA 0.02 0.00 0.48 -0.51 4.44 4.44 2c3gA1 PRO 40 HB2 -0.65 0.02 0.01 -0.04 2.28 1.62 2c3gA1 PRO 40 HB3 -0.16 -0.01 0.13 -0.04 2.02 1.94 2c3gA1 PRO 40 HG2 0.12 0.01 0.11 -0.04 2.03 2.23 2c3gA1 PRO 40 HG3 0.08 0.00 0.13 -0.04 2.03 2.20 2c3gA1 PRO 40 HD2 0.08 0.46 0.31 -0.04 3.68 4.49 2c3gA1 PRO 40 HD3 0.03 0.04 0.29 -0.04 3.65 3.97 2c3gA1 GLU 41 H 0.01 0.06 0.16 -0.55 8.60 8.28 2c3gA1 GLU 41 HA -0.51 0.17 0.60 -0.75 4.29 3.79 2c3gA1 GLU 41 HB2 -0.06 -0.01 0.10 -0.04 2.09 2.08 2c3gA1 GLU 41 HB3 -0.02 -0.08 0.03 -0.04 1.99 1.88 2c3gA1 GLU 41 HG2 -0.08 0.16 -0.20 -0.04 2.34 2.19 2c3gA1 GLU 41 HG3 -0.26 -0.00 -0.03 -0.04 2.34 2.00 2c3gA1 MET 42 H -0.13 0.79 0.28 -0.55 8.47 8.87 2c3gA1 MET 42 HA 0.11 0.15 0.81 -0.75 4.52 4.84 2c3gA1 MET 42 HB2 0.14 0.05 -0.03 -0.04 2.15 2.27 2c3gA1 MET 42 HB3 0.25 -0.10 -0.17 -0.04 2.03 1.97 2c3gA1 MET 42 HG2 0.15 0.01 -0.29 -0.04 2.63 2.46 2c3gA1 MET 42 HG3 0.09 -0.03 -0.40 -0.04 2.56 2.19 2c3gA1 MET 42 HE3 0.26 -0.04 -0.32 -0.04 2.10 1.96 2c3gA1 GLU 43 H 0.14 0.25 0.19 -0.55 8.60 8.62 2c3gA1 GLU 43 HA 0.16 -0.04 0.40 -0.75 4.29 4.07 2c3gA1 GLU 43 HB2 0.09 0.09 0.03 -0.04 2.09 2.26 2c3gA1 GLU 43 HB3 0.10 -0.05 0.13 -0.04 1.99 2.13 2c3gA1 GLU 43 HG2 0.10 -0.04 0.10 -0.04 2.34 2.46 2c3gA1 GLU 43 HG3 0.13 0.13 0.31 -0.04 2.34 2.87 2c3gA1 HIS 44 H 0.21 0.04 0.19 -0.55 8.41 8.30 2c3gA1 HIS 44 HA -0.53 0.12 0.65 -0.75 4.63 4.11 2c3gA1 HIS 44 HB2 -0.06 0.01 0.13 -0.04 3.26 3.29 2c3gA1 HIS 44 HB3 -0.05 -0.05 0.11 -0.04 3.20 3.17 2c3gA1 HIS 44 HD2 -1.12 0.07 -0.04 -0.04 6.97 5.83 2c3gA1 HIS 44 HE1 -0.08 -0.09 -0.08 -0.04 7.75 7.45 2c3gA1 TYR 45 H -0.56 0.61 0.30 -0.55 8.29 8.10 2c3gA1 TYR 45 HA -0.15 0.17 0.90 -0.75 4.56 4.72 2c3gA1 TYR 45 HB2 -0.01 -0.01 -0.22 -0.04 3.06 2.79 2c3gA1 TYR 45 HB3 0.02 0.02 -0.18 -0.04 2.98 2.80 2c3gA1 TYR 45 HD2 0.09 0.02 -0.07 -0.04 7.15 7.15 2c3gA1 TYR 45 HE2 0.09 -0.02 -0.07 -0.04 6.85 6.81 2c3gA1 GLU 46 H -0.30 0.40 0.11 -0.55 8.60 8.27 2c3gA1 GLU 46 HA -0.23 0.02 0.50 -0.75 4.29 3.83 2c3gA1 GLU 46 HB2 -0.31 0.09 0.16 -0.04 2.09 1.98 2c3gA1 GLU 46 HB3 -0.72 -0.04 -0.48 -0.04 1.99 0.72 2c3gA1 GLU 46 HG2 0.05 -0.03 -0.12 -0.04 2.34 2.21 2c3gA1 GLU 46 HG3 0.05 -0.00 -0.38 -0.04 2.34 1.96 2c3gA1 GLY 47 H 0.11 0.15 0.14 -0.55 8.43 8.28 2c3gA1 GLY 47 HA2 0.09 0.05 0.37 -0.51 4.01 4.01 2c3gA1 GLY 47 HA3 0.10 0.02 0.55 -0.51 4.01 4.18 2c3gA1 ASP 48 H -0.05 0.11 0.21 -0.55 8.40 8.12 2c3gA1 ASP 48 HA 0.12 0.21 0.78 -0.75 4.63 4.98 2c3gA1 ASP 48 HB2 -0.32 -0.05 0.08 -0.04 2.71 2.38 2c3gA1 ASP 48 HB3 -0.19 0.19 0.21 -0.04 2.70 2.88 2c3gA1 TRP 49 H 0.17 0.41 -0.12 -0.55 7.97 7.88 2c3gA1 TRP 49 HA 0.06 0.28 0.87 -0.75 4.62 5.07 2c3gA1 TRP 49 HB2 0.24 0.08 0.17 -0.04 3.23 3.67 2c3gA1 TRP 49 HB3 0.23 0.01 -0.05 -0.04 3.23 3.38 2c3gA1 TRP 49 HD1 0.11 0.05 0.04 -0.04 7.22 7.38 2c3gA1 TRP 49 HE1 -0.00 0.01 -0.03 -0.04 10.20 10.13 2c3gA1 TRP 49 HE3 0.11 0.02 -0.45 -0.04 7.59 7.22 2c3gA1 TRP 49 HZ2 -0.08 0.00 -0.06 -0.04 7.44 7.26 2c3gA1 TRP 49 HZ3 0.12 0.05 -0.34 -0.04 7.13 6.92 2c3gA1 TRP 49 HH2 0.05 -0.02 -0.38 -0.04 7.19 6.79 2c3gA1 TYR 50 H 0.43 0.57 0.44 -0.55 8.29 9.19 2c3gA1 TYR 50 HA 0.16 0.10 0.88 -0.75 4.56 4.94 2c3gA1 TYR 50 HB2 0.17 -0.04 0.08 -0.04 3.06 3.24 2c3gA1 TYR 50 HB3 0.15 0.12 -0.04 -0.04 2.98 3.17 2c3gA1 TYR 50 HD2 0.07 0.27 -0.24 -0.04 7.15 7.22 2c3gA1 TYR 50 HE2 0.10 -0.04 -0.03 -0.04 6.85 6.83 2c3gA1 THR 51 H 0.17 0.72 0.12 -0.55 8.28 8.74 2c3gA1 THR 51 HA -0.17 0.31 1.13 -0.75 4.39 4.91 2c3gA1 THR 51 HB -0.51 -0.05 -0.34 -0.04 4.32 3.38 2c3gA1 THR 51 HG23 -0.10 0.01 -0.23 -0.04 1.22 0.85 2c3gA1 HIS 52 H -0.21 0.59 0.34 -0.55 8.41 8.58 2c3gA1 HIS 52 HA -0.10 0.01 0.48 -0.75 4.63 4.27 2c3gA1 HIS 52 HB2 0.01 0.15 0.15 -0.04 3.26 3.54 2c3gA1 HIS 52 HB3 0.01 -0.02 -0.09 -0.04 3.20 3.05 2c3gA1 HIS 52 HD2 -0.07 -0.05 -0.30 -0.04 6.97 6.50 2c3gA1 HIS 52 HE1 0.03 -0.06 0.06 -0.04 7.75 7.73 2c3gA1 THR 53 H -0.66 0.20 0.13 -0.55 8.28 7.40 2c3gA1 THR 53 HA -0.30 0.30 0.89 -0.75 4.39 4.52 2c3gA1 THR 53 HB -0.27 -0.01 0.07 -0.04 4.32 4.07 2c3gA1 THR 53 HG23 -0.16 -0.01 -0.41 -0.04 1.22 0.61 2c3gA1 ILE 54 H -0.27 0.64 0.20 -0.55 8.25 8.27 2c3gA1 ILE 54 HA -0.20 0.12 0.82 -0.75 4.18 4.17 2c3gA1 ILE 54 HB -0.30 -0.09 0.15 -0.04 1.89 1.62 2c3gA1 ILE 54 HG12 -0.51 0.04 -0.06 -0.04 1.49 0.92 2c3gA1 ILE 54 HG13 -0.25 0.05 -0.03 -0.04 1.21 0.94 2c3gA1 ILE 54 HG23 -0.38 0.03 -0.09 -0.04 0.93 0.44 2c3gA1 ILE 54 HD13 -0.70 -0.00 -0.12 -0.04 0.88 0.02 2c3gA1 GLU 55 H -0.09 0.18 0.06 -0.55 8.60 8.20 2c3gA1 GLU 55 HA -0.08 0.17 0.55 -0.75 4.29 4.18 2c3gA1 GLU 55 HB2 -0.05 -0.00 0.07 -0.04 2.09 2.06 2c3gA1 GLU 55 HB3 -0.02 -0.01 0.03 -0.04 1.99 1.95 2c3gA1 GLU 55 HG2 -0.02 0.14 0.21 -0.04 2.34 2.63 2c3gA1 GLU 55 HG3 -0.04 -0.06 -0.01 -0.04 2.34 2.19 2c3gA1 GLY 56 H -0.04 0.62 0.37 -0.55 8.43 8.83 2c3gA1 GLY 56 HA2 -0.01 -0.02 0.32 -0.51 4.01 3.79 2c3gA1 GLY 56 HA3 -0.01 0.07 0.31 -0.51 4.01 3.87 2c3gA1 VAL 57 H -0.07 0.11 -0.44 -0.55 8.24 7.29 2c3gA1 VAL 57 HA -0.04 0.17 0.52 -0.75 4.13 4.02 2c3gA1 VAL 57 HB -0.09 0.04 -0.16 -0.04 2.12 1.87 2c3gA1 VAL 57 HG13 -0.17 0.01 -0.19 -0.04 0.97 0.58 2c3gA1 VAL 57 HG23 -0.08 -0.04 -0.07 -0.04 0.95 0.72 2c3gA1 GLU 58 H -0.04 0.63 0.50 -0.55 8.60 9.13 2c3gA1 GLU 58 HA -0.07 0.15 0.91 -0.75 4.29 4.52 2c3gA1 GLU 58 HB2 -0.02 0.02 0.06 -0.04 2.09 2.11 2c3gA1 GLU 58 HB3 -0.04 -0.04 0.12 -0.04 1.99 2.00 2c3gA1 GLU 58 HG2 -0.03 -0.01 -0.07 -0.04 2.34 2.19 2c3gA1 GLU 58 HG3 -0.01 -0.03 0.03 -0.04 2.34 2.28 2c3gA1 SER 59 H -0.06 0.45 0.38 -0.55 8.46 8.67 2c3gA1 SER 59 HA -0.28 -0.06 0.92 -0.75 4.49 4.32 2c3gA1 SER 59 HB2 -0.23 0.04 0.00 -0.04 3.95 3.73 2c3gA1 SER 59 HB3 -0.05 0.04 0.00 -0.04 3.93 3.87 2c3gA1 VAL 60 H -0.44 0.80 0.53 -0.55 8.24 8.59 2c3gA1 VAL 60 HA -0.11 0.18 0.70 -0.75 4.13 4.15 2c3gA1 VAL 60 HB -0.23 -0.10 -0.33 -0.04 2.12 1.42 2c3gA1 VAL 60 HG13 -0.20 -0.00 -0.33 -0.04 0.97 0.40 2c3gA1 VAL 60 HG23 -0.13 0.01 -0.06 -0.04 0.95 0.72 2c3gA1 ARG 61 H -0.27 0.43 0.20 -0.55 8.46 8.27 2c3gA1 ARG 61 HA -0.15 0.25 0.75 -0.75 4.34 4.43 2c3gA1 ARG 61 HB2 -0.73 0.04 -0.08 -0.04 1.90 1.09 2c3gA1 ARG 61 HB3 -1.33 -0.09 -0.11 -0.04 1.80 0.24 2c3gA1 ARG 61 HG2 -0.09 -0.04 -0.13 -0.04 1.67 1.38 2c3gA1 ARG 61 HG3 0.03 0.07 -0.07 -0.04 1.67 1.66 2c3gA1 ARG 61 HD2 0.03 0.07 -0.11 -0.04 3.22 3.17 2c3gA1 ARG 61 HD3 -0.08 -0.08 -0.09 -0.04 3.22 2.94 2c3gA1 LEU 62 H -0.06 0.71 0.24 -0.55 8.37 8.71 2c3gA1 LEU 62 HA -0.04 0.27 1.24 -0.75 4.35 5.06 2c3gA1 LEU 62 HB2 -0.13 0.13 0.01 -0.04 1.64 1.60 2c3gA1 LEU 62 HB3 -0.09 -0.07 -0.29 -0.04 1.64 1.15 2c3gA1 LEU 62 HG -0.02 0.08 -0.04 -0.04 1.64 1.62 2c3gA1 LEU 62 HD13 -0.24 -0.02 -0.29 -0.04 0.93 0.34 2c3gA1 LEU 62 HD23 -0.06 -0.01 -0.20 -0.04 0.89 0.57 2c3gA1 LEU 63 H 0.06 0.81 0.39 -0.55 8.37 9.08 2c3gA1 LEU 63 HA -0.16 0.18 0.81 -0.75 4.35 4.43 2c3gA1 LEU 63 HB2 0.45 -0.09 0.00 -0.04 1.64 1.96 2c3gA1 LEU 63 HB3 0.26 0.15 -0.01 -0.04 1.64 1.99 2c3gA1 LEU 63 HG 0.11 0.02 -0.20 -0.04 1.64 1.53 2c3gA1 LEU 63 HD13 0.55 -0.04 -0.20 -0.04 0.93 1.20 2c3gA1 LEU 63 HD23 0.20 0.05 -0.17 -0.04 0.89 0.92 2c3gA1 PHE 64 H -0.05 0.51 0.29 -0.55 8.34 8.54 2c3gA1 PHE 64 HA -0.04 0.29 0.96 -0.75 4.62 5.07 2c3gA1 PHE 64 HB2 -0.07 -0.06 0.09 -0.04 3.15 3.06 2c3gA1 PHE 64 HB3 -0.58 0.01 0.04 -0.04 3.06 2.48 2c3gA1 PHE 64 HD2 -0.43 0.08 -0.03 -0.04 7.28 6.86 2c3gA1 PHE 64 HE2 -0.50 -0.03 -0.16 -0.04 7.38 6.65 2c3gA1 PHE 64 HZ -0.02 -0.01 -0.15 -0.04 7.32 7.09 2c3gA1 LYS 65 H 0.26 0.52 0.33 -0.55 8.42 8.97 2c3gA1 LYS 65 HA -0.18 0.04 0.49 -0.75 4.32 3.92 2c3gA1 LYS 65 HB2 -0.42 0.21 0.15 -0.04 1.87 1.77 2c3gA1 LYS 65 HB3 -0.39 -0.01 -0.09 -0.04 1.79 1.26 2c3gA1 LYS 65 HG2 -0.29 -0.05 -0.19 -0.04 1.46 0.89 2c3gA1 LYS 65 HG3 -0.34 0.00 -0.26 -0.04 1.46 0.82 2c3gA1 LYS 65 HD2 -2.43 -0.10 -0.09 -0.04 1.69 -0.98 2c3gA1 LYS 65 HD3 -1.02 0.02 -0.09 -0.04 1.68 0.56 2c3gA1 LYS 65 HE2 -0.84 0.12 -0.05 -0.04 2.99 2.18 2c3gA1 LYS 65 HE3 -2.47 -0.14 -0.06 -0.04 2.99 0.27 2c3gA1 ASP 66 H -0.47 0.28 0.05 -0.55 8.40 7.71 2c3gA1 ASP 66 HA 0.14 0.49 0.94 -0.75 4.63 5.45 2c3gA1 ASP 66 HB2 0.02 -0.16 -0.10 -0.04 2.71 2.43 2c3gA1 ASP 66 HB3 0.08 0.19 -0.14 -0.04 2.70 2.80 2c3gA1 ARG 67 H 0.02 0.13 0.04 -0.55 8.46 8.10 2c3gA1 ARG 67 HA -0.26 0.22 0.44 -0.75 4.34 3.99 2c3gA1 ARG 67 HB2 0.06 -0.02 0.10 -0.04 1.90 2.00 2c3gA1 ARG 67 HB3 -0.03 -0.05 0.03 -0.04 1.80 1.71 2c3gA1 ARG 67 HG2 -0.24 0.09 0.08 -0.04 1.67 1.56 2c3gA1 ARG 67 HG3 -0.08 0.02 -0.01 -0.04 1.67 1.56 2c3gA1 ARG 67 HD2 -0.00 -0.02 0.02 -0.04 3.22 3.17 2c3gA1 ARG 67 HD3 -0.03 -0.05 0.03 -0.04 3.22 3.13 2c3gA1 GLY 68 H -0.12 -0.14 -0.57 -0.55 8.43 7.05 2c3gA1 GLY 68 HA2 -0.06 0.22 0.76 -0.51 4.01 4.41 2c3gA1 GLY 68 HA3 -0.08 -0.13 0.33 -0.51 4.01 3.62 2c3gA1 THR 69 H -0.11 0.02 0.10 -0.55 8.28 7.75 2c3gA1 THR 69 HA -0.02 0.31 0.56 -0.75 4.39 4.49 2c3gA1 THR 69 HB -0.02 0.03 0.14 -0.04 4.32 4.42 2c3gA1 THR 69 HG23 -0.02 0.01 -0.11 -0.04 1.22 1.05 2c3gA1 ASN 70 H -0.31 -0.09 -0.03 -0.55 8.53 7.56 2c3gA1 ASN 70 HA -0.27 0.04 -0.31 -0.75 4.76 3.46 2c3gA1 ASN 70 HB2 -1.23 -0.09 0.03 -0.04 2.88 1.55 2c3gA1 ASN 70 HB3 -1.73 0.09 -0.05 -0.04 2.79 1.06 2c3gA1 ASN 70 HD21 -0.15 0.11 -0.00 -0.04 7.03 6.95 2c3gA1 ASN 70 HD22 -0.34 -0.13 0.07 -0.04 7.74 7.30 2c3gA1 GLN 71 H -0.09 0.22 0.13 -0.55 8.47 8.19 2c3gA1 GLN 71 HA 0.08 0.20 0.48 -0.75 4.36 4.37 2c3gA1 GLN 71 HB2 0.37 0.18 0.09 -0.04 2.15 2.76 2c3gA1 GLN 71 HB3 0.23 0.14 -0.05 -0.04 2.02 2.30 2c3gA1 GLN 71 HG2 0.12 -0.04 -0.09 -0.04 2.40 2.35 2c3gA1 GLN 71 HG3 0.21 -0.54 -0.50 -0.04 2.39 1.52 2c3gA1 GLN 71 HE21 0.05 -0.10 -0.14 -0.04 6.97 6.73 2c3gA1 GLN 71 HE22 0.18 0.79 0.40 -0.04 7.69 9.02 2c3gA1 TRP 72 H 0.60 0.69 0.05 -0.55 7.97 8.77 2c3gA1 TRP 72 HA 0.30 -0.06 0.55 -0.75 4.62 4.66 2c3gA1 TRP 72 HB2 0.70 0.01 -0.27 -0.04 3.23 3.63 2c3gA1 TRP 72 HB3 0.55 -0.03 0.07 -0.04 3.23 3.78 2c3gA1 TRP 72 HD1 0.26 0.11 -0.10 -0.04 7.22 7.46 2c3gA1 TRP 72 HE1 0.60 0.02 -0.00 -0.04 10.20 10.78 2c3gA1 TRP 72 HE3 0.06 -0.01 -0.06 -0.04 7.59 7.54 2c3gA1 TRP 72 HZ2 0.22 0.04 0.06 -0.04 7.44 7.72 2c3gA1 TRP 72 HZ3 -0.15 0.03 -0.04 -0.04 7.13 6.93 2c3gA1 TRP 72 HH2 -0.06 0.03 -0.04 -0.04 7.19 7.09 2c3gA1 PRO 73 HA 0.32 0.03 0.37 -0.51 4.44 4.65 2c3gA1 PRO 73 HB2 0.06 0.14 -0.09 -0.04 2.28 2.35 2c3gA1 PRO 73 HB3 0.11 -0.02 0.07 -0.04 2.02 2.14 2c3gA1 PRO 73 HG2 -0.26 0.22 0.03 -0.04 2.03 1.99 2c3gA1 PRO 73 HG3 -0.08 -0.05 0.06 -0.04 2.03 1.92 2c3gA1 PRO 73 HD2 -0.20 0.11 0.29 -0.04 3.68 3.84 2c3gA1 PRO 73 HD3 -1.04 0.08 0.27 -0.04 3.65 2.92 2c3gA1 GLY 74 H 0.16 0.12 -0.28 -0.55 8.43 7.89 2c3gA1 GLY 74 HA2 0.05 0.10 0.30 -0.51 4.01 3.95 2c3gA1 GLY 74 HA3 0.08 0.02 0.23 -0.51 4.01 3.83 2c3gA1 PRO 75 HA -0.02 0.06 0.36 -0.51 4.44 4.33 2c3gA1 PRO 75 HB2 -0.03 0.04 0.01 -0.04 2.28 2.26 2c3gA1 PRO 75 HB3 -0.02 0.05 0.10 -0.04 2.02 2.11 2c3gA1 PRO 75 HG2 -0.00 0.03 0.10 -0.04 2.03 2.12 2c3gA1 PRO 75 HG3 -0.00 0.04 0.08 -0.04 2.03 2.11 2c3gA1 PRO 75 HD2 0.02 0.09 0.18 -0.04 3.68 3.92 2c3gA1 PRO 75 HD3 0.03 0.10 0.18 -0.04 3.65 3.93 2c3gA1 GLY 76 H -0.06 0.17 0.16 -0.55 8.43 8.15 2c3gA1 GLY 76 HA2 -0.05 -0.03 0.31 -0.51 4.01 3.73 2c3gA1 GLY 76 HA3 -0.02 0.12 0.67 -0.51 4.01 4.27 2c3gA1 GLU 77 H 0.01 0.43 -0.15 -0.55 8.60 8.35 2c3gA1 GLU 77 HA 0.03 0.10 0.69 -0.75 4.29 4.36 2c3gA1 GLU 77 HB2 0.04 0.05 -0.03 -0.04 2.09 2.11 2c3gA1 GLU 77 HB3 0.04 0.09 0.06 -0.04 1.99 2.14 2c3gA1 GLU 77 HG2 0.04 0.03 -0.31 -0.04 2.34 2.06 2c3gA1 GLU 77 HG3 0.08 -0.12 -0.04 -0.04 2.34 2.22 2c3gA1 PRO 78 HA 0.10 0.05 0.62 -0.51 4.44 4.70 2c3gA1 PRO 78 HB2 0.13 0.04 0.03 -0.04 2.28 2.44 2c3gA1 PRO 78 HB3 0.08 -0.02 0.07 -0.04 2.02 2.11 2c3gA1 PRO 78 HG2 0.08 0.11 0.01 -0.04 2.03 2.19 2c3gA1 PRO 78 HG3 0.07 -0.01 0.06 -0.04 2.03 2.10 2c3gA1 PRO 78 HD2 0.06 0.06 0.22 -0.04 3.68 3.98 2c3gA1 PRO 78 HD3 0.04 0.15 0.20 -0.04 3.65 4.00 2c3gA1 GLY 79 H 0.33 -0.01 0.01 -0.55 8.43 8.22 2c3gA1 GLY 79 HA2 0.03 0.18 0.25 -0.51 4.01 3.96 2c3gA1 GLY 79 HA3 0.11 -0.09 0.12 -0.51 4.01 3.64 2c3gA1 PHE 80 H -0.04 0.87 0.43 -0.55 8.34 9.04 2c3gA1 PHE 80 HA 0.10 0.09 0.80 -0.75 4.62 4.86 2c3gA1 PHE 80 HB2 0.04 -0.01 0.13 -0.04 3.15 3.27 2c3gA1 PHE 80 HB3 0.01 0.03 -0.06 -0.04 3.06 3.00 2c3gA1 PHE 80 HD2 0.08 0.00 0.03 -0.04 7.28 7.35 2c3gA1 PHE 80 HE2 -0.29 -0.02 -0.06 -0.04 7.38 6.96 2c3gA1 PHE 80 HZ 0.24 -0.05 -0.07 -0.04 7.32 7.40 2c3gA1 PHE 81 H 0.25 0.13 0.16 -0.55 8.34 8.33 2c3gA1 PHE 81 HA -0.10 0.26 0.98 -0.75 4.62 5.00 2c3gA1 PHE 81 HB2 -0.04 -0.01 0.08 -0.04 3.15 3.14 2c3gA1 PHE 81 HB3 -0.03 -0.05 0.15 -0.04 3.06 3.08 2c3gA1 PHE 81 HD2 -0.09 -0.00 -0.08 -0.04 7.28 7.07 2c3gA1 PHE 81 HE2 -0.07 -0.02 -0.08 -0.04 7.38 7.17 2c3gA1 PHE 81 HZ -0.06 -0.02 -0.07 -0.04 7.32 7.13 2c3gA1 ARG 82 H -0.78 0.76 0.37 -0.55 8.46 8.25 2c3gA1 ARG 82 HA -0.66 0.07 0.55 -0.75 4.34 3.54 2c3gA1 ARG 82 HB2 -0.44 -0.01 -0.10 -0.04 1.90 1.30 2c3gA1 ARG 82 HB3 -0.45 0.02 -0.01 -0.04 1.80 1.32 2c3gA1 ARG 82 HG2 -0.88 0.15 -0.28 -0.04 1.67 0.62 2c3gA1 ARG 82 HG3 -0.76 -0.03 -0.25 -0.04 1.67 0.59 2c3gA1 ARG 82 HD2 -1.08 -0.08 -0.11 -0.04 3.22 1.91 2c3gA1 ARG 82 HD3 -0.53 0.36 0.07 -0.04 3.22 3.08 2c3gA1 ASP 83 H -0.35 0.20 0.03 -0.55 8.40 7.74 2c3gA1 ASP 83 HA -0.23 0.39 0.54 -0.75 4.63 4.58 2c3gA1 ASP 83 HB2 -0.28 0.02 -0.02 -0.04 2.71 2.40 2c3gA1 ASP 83 HB3 -0.66 -0.04 -0.02 -0.04 2.70 1.94 2c3gA1 GLN 84 H -0.29 0.24 0.21 -0.55 8.47 8.08 2c3gA1 GLN 84 HA -0.10 0.07 0.67 -0.75 4.36 4.25 2c3gA1 GLN 84 HB2 -0.09 0.04 -0.21 -0.04 2.15 1.85 2c3gA1 GLN 84 HB3 -0.13 -0.03 -0.01 -0.04 2.02 1.81 2c3gA1 GLN 84 HG2 -0.01 0.33 0.13 -0.04 2.40 2.81 2c3gA1 GLN 84 HG3 -0.03 -0.06 0.17 -0.04 2.39 2.43 2c3gA1 GLN 84 HE21 0.01 -0.06 0.02 -0.04 6.97 6.89 2c3gA1 GLN 84 HE22 0.00 -0.01 0.05 -0.04 7.69 7.69 2c3gA1 ASP 85 H -0.04 0.06 0.21 -0.55 8.40 8.09 2c3gA1 ASP 85 HA -0.01 0.26 0.75 -0.75 4.63 4.88 2c3gA1 ASP 85 HB2 0.08 -0.02 0.12 -0.04 2.71 2.85 2c3gA1 ASP 85 HB3 0.06 0.11 0.24 -0.04 2.70 3.07 2c3gA1 GLY 86 H 0.38 0.07 0.23 -0.55 8.43 8.56 2c3gA1 GLY 86 HA2 0.35 0.08 0.28 -0.51 4.01 4.21 2c3gA1 GLY 86 HA3 0.14 0.31 0.59 -0.51 4.01 4.55 2c3gA1 TRP 87 H 0.70 0.62 0.32 -0.55 7.97 9.06 2c3gA1 TRP 87 HA 0.29 0.23 1.19 -0.75 4.62 5.57 2c3gA1 TRP 87 HB2 -0.03 0.01 0.00 -0.04 3.23 3.17 2c3gA1 TRP 87 HB3 -0.45 -0.02 -0.10 -0.04 3.23 2.63 2c3gA1 TRP 87 HD1 -0.02 0.12 -0.36 -0.04 7.22 6.91 2c3gA1 TRP 87 HE1 -0.34 0.05 -0.10 -0.04 10.20 9.77 2c3gA1 TRP 87 HE3 -2.85 0.02 -0.11 -0.04 7.59 4.61 2c3gA1 TRP 87 HZ2 -1.01 0.01 -0.06 -0.04 7.44 6.33 2c3gA1 TRP 87 HZ3 -1.43 0.01 -0.07 -0.04 7.13 5.60 2c3gA1 TRP 87 HH2 -1.01 0.02 -0.07 -0.04 7.19 6.08 2c3gA1 PHE 88 H 0.34 0.80 0.31 -0.55 8.34 9.24 2c3gA1 PHE 88 HA -0.41 0.33 1.12 -0.75 4.62 4.90 2c3gA1 PHE 88 HB2 -2.51 0.00 -0.09 -0.04 3.15 0.51 2c3gA1 PHE 88 HB3 -0.66 0.05 0.17 -0.04 3.06 2.58 2c3gA1 PHE 88 HD2 -1.59 0.02 -0.24 -0.04 7.28 5.43 2c3gA1 PHE 88 HE2 -1.65 0.06 -0.18 -0.04 7.38 5.57 2c3gA1 PHE 88 HZ -0.31 0.07 -0.07 -0.04 7.32 6.97 2c3gA1 ASP 89 H -0.46 0.53 0.27 -0.55 8.40 8.20 2c3gA1 ASP 89 HA -0.67 0.23 0.91 -0.75 4.63 4.34 2c3gA1 ASP 89 HB2 -0.30 0.01 0.21 -0.04 2.71 2.59 2c3gA1 ASP 89 HB3 -0.09 0.01 -0.02 -0.04 2.70 2.56 2c3gA1 GLY 90 H -2.64 0.15 -0.12 -0.55 8.43 5.27 2c3gA1 GLY 90 HA2 -0.32 0.02 0.36 -0.51 4.01 3.57 2c3gA1 GLY 90 HA3 -0.14 0.20 0.80 -0.51 4.01 4.37 2c3gA1 GLU 91 H -0.50 0.11 -0.13 -0.55 8.60 7.53 2c3gA1 GLU 91 HA -0.08 0.17 0.53 -0.75 4.29 4.15 2c3gA1 GLU 91 HB2 -0.04 0.06 0.01 -0.04 2.09 2.07 2c3gA1 GLU 91 HB3 -0.11 -0.03 -0.02 -0.04 1.99 1.79 2c3gA1 GLU 91 HG2 -0.12 -0.03 0.01 -0.04 2.34 2.17 2c3gA1 GLU 91 HG3 -0.20 0.24 -0.03 -0.04 2.34 2.32 2c3gA1 TRP 92 H 0.23 0.15 0.13 -0.55 7.97 7.93 2c3gA1 TRP 92 HA 0.19 0.26 0.90 -0.75 4.62 5.21 2c3gA1 TRP 92 HB2 0.01 -0.03 0.12 -0.04 3.23 3.29 2c3gA1 TRP 92 HB3 0.06 0.04 -0.06 -0.04 3.23 3.23 2c3gA1 TRP 92 HD1 -0.10 -0.02 -0.01 -0.04 7.22 7.05 2c3gA1 TRP 92 HE1 -1.63 0.02 -0.07 -0.04 10.20 8.49 2c3gA1 TRP 92 HE3 0.19 -0.01 -0.19 -0.04 7.59 7.54 2c3gA1 TRP 92 HZ2 -0.28 0.02 -0.12 -0.04 7.44 7.02 2c3gA1 TRP 92 HZ3 0.16 -0.03 -0.25 -0.04 7.13 6.98 2c3gA1 TRP 92 HH2 0.13 0.02 -0.15 -0.04 7.19 7.15 2c3gA1 HIS 93 H 0.50 0.68 0.38 -0.55 8.41 9.42 2c3gA1 HIS 93 HA 0.13 0.10 0.79 -0.75 4.63 4.91 2c3gA1 HIS 93 HB2 0.06 0.03 0.03 -0.04 3.26 3.34 2c3gA1 HIS 93 HB3 -0.04 0.04 0.05 -0.04 3.20 3.22 2c3gA1 HIS 93 HD2 -0.02 -0.03 0.01 -0.04 6.97 6.89 2c3gA1 HIS 93 HE1 -0.02 -0.04 -0.09 -0.04 7.75 7.56 2c3gA1 VAL 94 H 0.14 0.12 0.13 -0.55 8.24 8.09 2c3gA1 VAL 94 HA 0.24 0.10 0.67 -0.75 4.13 4.39 2c3gA1 VAL 94 HB 0.08 0.04 0.01 -0.04 2.12 2.21 2c3gA1 VAL 94 HG13 0.07 0.03 0.04 -0.04 0.97 1.06 2c3gA1 VAL 94 HG23 0.03 0.00 -0.01 -0.04 0.95 0.93 2c3gA1 ASP 95 H -0.03 0.05 0.02 -0.55 8.40 7.89 2c3gA1 ASP 95 HA -0.24 0.19 0.78 -0.75 4.63 4.60 2c3gA1 ASP 95 HB2 -0.24 0.05 -0.08 -0.04 2.71 2.41 2c3gA1 ASP 95 HB3 -0.27 0.00 0.06 -0.04 2.70 2.45 2c3gA1 ARG 96 H -1.29 0.09 0.01 -0.55 8.46 6.72 2c3gA1 ARG 96 HA -2.21 0.07 0.30 -0.75 4.34 1.74 2c3gA1 ARG 96 HB2 -2.01 -0.03 0.07 -0.04 1.90 -0.11 2c3gA1 ARG 96 HB3 -0.87 -0.02 0.00 -0.04 1.80 0.86 2c3gA1 ARG 96 HG2 -0.74 0.23 -0.12 -0.04 1.67 0.99 2c3gA1 ARG 96 HG3 -1.86 -0.02 0.00 -0.04 1.67 -0.25 2c3gA1 ARG 96 HD2 -0.63 -0.03 -0.04 -0.04 3.22 2.47 2c3gA1 ARG 96 HD3 -0.47 -0.03 -0.05 -0.04 3.22 2.63 2c3gA1 PRO 97 HA -0.42 0.01 0.55 -0.51 4.44 4.06 2c3gA1 PRO 97 HB2 -0.15 0.02 -0.02 -0.04 2.28 2.09 2c3gA1 PRO 97 HB3 -0.55 0.00 0.07 -0.04 2.02 1.50 2c3gA1 PRO 97 HG2 0.05 0.02 0.00 -0.04 2.03 2.06 2c3gA1 PRO 97 HG3 -1.15 0.07 0.03 -0.04 2.03 0.94 2c3gA1 PRO 97 HD2 -0.56 0.06 0.13 -0.04 3.68 3.27 2c3gA1 PRO 97 HD3 -0.66 0.16 0.09 -0.04 3.65 3.21 2c3gA1 GLY 98 H -0.18 0.08 0.05 -0.55 8.43 7.83 2c3gA1 GLY 98 HA2 -0.10 0.02 0.14 -0.51 4.01 3.57 2c3gA1 GLY 98 HA3 -0.13 0.25 0.67 -0.51 4.01 4.29