============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 7 rings ring int. center anis. iso. PHE 8 1.000 25.035 14.100 7.266 -99.200 -91.000 HIS 25 0.900 12.582 45.015 -4.780 -99.200 -91.000 PHE 27 1.000 14.534 36.552 -2.940 -99.200 -91.000 TYR 39 0.840 35.289 11.271 -1.216 -99.200 -91.000 PHE 46 1.000 21.316 26.593 -4.670 -99.200 -91.000 TRP 57 1.040 21.329 33.720 -9.158 -99.200 -91.000 TRP6 57 1.020 19.983 32.202 -7.961 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2g3dA1 ALA 1 HA -0.00 -0.05 0.15 -0.75 4.34 3.68 2g3dA1 ALA 1 HB3 0.00 -0.04 0.04 -0.04 1.41 1.38 2g3dA1 SER 2 H 0.01 0.03 0.10 -0.55 8.46 8.05 2g3dA1 SER 2 HA 0.01 0.25 0.75 -0.75 4.49 4.74 2g3dA1 SER 2 HB2 0.02 -0.05 0.14 -0.04 3.95 4.02 2g3dA1 SER 2 HB3 0.01 0.11 0.07 -0.04 3.93 4.07 2g3dA1 LYS 3 H 0.02 0.18 0.17 -0.55 8.42 8.24 2g3dA1 LYS 3 HA 0.02 0.15 0.50 -0.75 4.32 4.23 2g3dA1 LYS 3 HB2 0.01 0.07 0.14 -0.04 1.87 2.04 2g3dA1 LYS 3 HB3 0.02 -0.04 0.16 -0.04 1.79 1.88 2g3dA1 LYS 3 HG2 0.02 0.00 -0.25 -0.04 1.46 1.19 2g3dA1 LYS 3 HG3 0.01 0.02 0.04 -0.04 1.46 1.50 2g3dA1 LYS 3 HD2 0.01 0.01 0.02 -0.04 1.69 1.69 2g3dA1 LYS 3 HD3 0.01 0.00 -0.01 -0.04 1.68 1.64 2g3dA1 LYS 3 HE2 0.01 0.00 -0.01 -0.04 2.99 2.95 2g3dA1 LYS 3 HE3 0.01 0.01 0.00 -0.04 2.99 2.97 2g3dA1 GLY 4 H 0.04 0.08 -0.07 -0.55 8.43 7.94 2g3dA1 GLY 4 HA2 0.08 0.11 0.38 -0.51 4.01 4.07 2g3dA1 GLY 4 HA3 0.10 0.06 0.27 -0.51 4.01 3.93 2g3dA1 GLU 5 H 0.06 0.11 -0.48 -0.55 8.60 7.75 2g3dA1 GLU 5 HA 0.17 0.06 0.33 -0.75 4.29 4.09 2g3dA1 GLU 5 HB2 0.02 -0.11 0.08 -0.04 2.09 2.05 2g3dA1 GLU 5 HB3 0.04 0.26 0.03 -0.04 1.99 2.28 2g3dA1 GLU 5 HG2 0.05 0.02 -0.28 -0.04 2.34 2.09 2g3dA1 GLU 5 HG3 0.05 -0.03 0.04 -0.04 2.34 2.36 2g3dA1 GLU 6 H 0.07 0.41 -0.41 -0.55 8.60 8.12 2g3dA1 GLU 6 HA 0.04 0.03 0.35 -0.75 4.29 3.95 2g3dA1 GLU 6 HB2 0.02 0.11 0.08 -0.04 2.09 2.25 2g3dA1 GLU 6 HB3 0.01 -0.04 0.08 -0.04 1.99 2.00 2g3dA1 GLU 6 HG2 0.02 -0.02 0.02 -0.04 2.34 2.31 2g3dA1 GLU 6 HG3 0.03 0.05 0.08 -0.04 2.34 2.46 2g3dA1 LEU 7 H 0.07 0.45 -0.33 -0.55 8.37 8.01 2g3dA1 LEU 7 HA -0.11 0.06 0.58 -0.75 4.35 4.13 2g3dA1 LEU 7 HB2 -0.25 0.13 0.07 -0.04 1.64 1.55 2g3dA1 LEU 7 HB3 -0.35 -0.03 0.13 -0.04 1.64 1.35 2g3dA1 LEU 7 HG -0.00 0.00 0.07 -0.04 1.64 1.67 2g3dA1 LEU 7 HD13 -0.02 -0.01 0.04 -0.04 0.93 0.89 2g3dA1 LEU 7 HD23 -0.06 -0.01 -0.02 -0.04 0.89 0.76 2g3dA1 PHE 8 H 0.16 0.46 -0.43 -0.55 8.34 7.97 2g3dA1 PHE 8 HA 0.00 0.24 0.87 -0.75 4.62 4.97 2g3dA1 PHE 8 HB2 -0.01 0.14 0.07 -0.04 3.15 3.32 2g3dA1 PHE 8 HB3 -0.01 -0.13 0.16 -0.04 3.06 3.05 2g3dA1 PHE 8 HD2 0.00 0.03 -0.03 -0.04 7.28 7.24 2g3dA1 PHE 8 HE2 0.01 -0.01 -0.06 -0.04 7.38 7.27 2g3dA1 PHE 8 HZ 0.01 -0.01 -0.05 -0.04 7.32 7.23 2g3dA1 THR 9 H 0.04 0.27 -0.12 -0.55 8.28 7.92 2g3dA1 THR 9 HA 0.04 0.05 0.41 -0.75 4.39 4.13 2g3dA1 THR 9 HB 0.01 -0.03 0.10 -0.04 4.32 4.36 2g3dA1 THR 9 HG23 0.02 0.01 0.05 -0.04 1.22 1.26 2g3dA1 GLY 10 H 0.01 0.10 -0.30 -0.55 8.43 7.70 2g3dA1 GLY 10 HA2 0.05 0.19 0.90 -0.51 4.01 4.64 2g3dA1 GLY 10 HA3 0.02 0.01 0.33 -0.51 4.01 3.85 2g3dA1 VAL 11 H 0.03 0.09 0.14 -0.55 8.24 7.96 2g3dA1 VAL 11 HA 0.05 0.22 0.72 -0.75 4.13 4.37 2g3dA1 VAL 11 HB 0.02 -0.03 0.13 -0.04 2.12 2.20 2g3dA1 VAL 11 HG13 0.02 -0.00 -0.19 -0.04 0.97 0.75 2g3dA1 VAL 11 HG23 0.05 -0.01 -0.00 -0.04 0.95 0.94 2g3dA1 VAL 12 H 0.03 0.65 0.43 -0.55 8.24 8.80 2g3dA1 VAL 12 HA -0.03 0.20 0.99 -0.75 4.13 4.54 2g3dA1 VAL 12 HB 0.03 -0.09 0.19 -0.04 2.12 2.21 2g3dA1 VAL 12 HG13 -0.09 0.05 -0.03 -0.04 0.97 0.85 2g3dA1 VAL 12 HG23 -0.15 0.04 -0.06 -0.04 0.95 0.74 2g3dA1 PRO 13 HA -0.01 0.17 0.80 -0.51 4.44 4.89 2g3dA1 PRO 13 HB2 -0.01 0.02 0.03 -0.04 2.28 2.28 2g3dA1 PRO 13 HB3 -0.01 0.01 0.16 -0.04 2.02 2.13 2g3dA1 PRO 13 HG2 -0.02 0.01 0.11 -0.04 2.03 2.09 2g3dA1 PRO 13 HG3 -0.02 0.02 0.11 -0.04 2.03 2.10 2g3dA1 PRO 13 HD2 -0.04 0.09 0.29 -0.04 3.68 3.99 2g3dA1 PRO 13 HD3 -0.02 0.17 0.21 -0.04 3.65 3.97 2g3dA1 ILE 14 H -0.01 0.63 0.33 -0.55 8.25 8.65 2g3dA1 ILE 14 HA 0.02 0.16 0.87 -0.75 4.18 4.48 2g3dA1 ILE 14 HB 0.00 -0.11 -0.23 -0.04 1.89 1.51 2g3dA1 ILE 14 HG12 0.06 0.06 -0.19 -0.04 1.49 1.38 2g3dA1 ILE 14 HG13 0.03 0.06 -0.42 -0.04 1.21 0.85 2g3dA1 ILE 14 HG23 0.05 0.00 -0.28 -0.04 0.93 0.66 2g3dA1 ILE 14 HD13 0.05 -0.01 -0.29 -0.04 0.88 0.59 2g3dA1 LEU 15 H 0.03 0.26 0.18 -0.55 8.37 8.28 2g3dA1 LEU 15 HA 0.01 0.29 0.97 -0.75 4.35 4.86 2g3dA1 LEU 15 HB2 0.02 -0.03 0.09 -0.04 1.64 1.69 2g3dA1 LEU 15 HB3 0.03 0.02 0.02 -0.04 1.64 1.67 2g3dA1 LEU 15 HG 0.00 -0.06 -0.27 -0.04 1.64 1.28 2g3dA1 LEU 15 HD13 0.01 -0.01 -0.02 -0.04 0.93 0.87 2g3dA1 LEU 15 HD23 -0.00 0.03 0.13 -0.04 0.89 1.01 2g3dA1 VAL 16 H 0.06 0.66 0.31 -0.55 8.24 8.72 2g3dA1 VAL 16 HA 0.10 0.19 0.91 -0.75 4.13 4.58 2g3dA1 VAL 16 HB 0.30 -0.16 0.04 -0.04 2.12 2.27 2g3dA1 VAL 16 HG13 0.20 0.03 -0.10 -0.04 0.97 1.06 2g3dA1 VAL 16 HG23 0.19 0.06 -0.28 -0.04 0.95 0.88 2g3dA1 GLU 17 H 0.08 0.29 0.17 -0.55 8.60 8.59 2g3dA1 GLU 17 HA 0.09 0.26 0.99 -0.75 4.29 4.88 2g3dA1 GLU 17 HB2 0.04 -0.01 0.10 -0.04 2.09 2.17 2g3dA1 GLU 17 HB3 0.04 -0.00 0.03 -0.04 1.99 2.02 2g3dA1 GLU 17 HG2 0.05 -0.07 -0.49 -0.04 2.34 1.79 2g3dA1 GLU 17 HG3 0.03 -0.01 -0.06 -0.04 2.34 2.26 2g3dA1 LEU 18 H 0.08 0.67 0.35 -0.55 8.37 8.93 2g3dA1 LEU 18 HA 0.00 0.17 0.94 -0.75 4.35 4.71 2g3dA1 LEU 18 HB2 0.04 0.08 -0.11 -0.04 1.64 1.61 2g3dA1 LEU 18 HB3 0.08 -0.05 0.06 -0.04 1.64 1.68 2g3dA1 LEU 18 HG -0.10 0.00 -0.59 -0.04 1.64 0.91 2g3dA1 LEU 18 HD13 -0.04 0.01 -0.06 -0.04 0.93 0.80 2g3dA1 LEU 18 HD23 0.11 -0.03 -0.18 -0.04 0.89 0.75 2g3dA1 ASP 19 H -0.06 0.24 0.19 -0.55 8.40 8.22 2g3dA1 ASP 19 HA -0.17 0.21 1.04 -0.75 4.63 4.96 2g3dA1 ASP 19 HB2 -0.08 -0.01 0.14 -0.04 2.71 2.72 2g3dA1 ASP 19 HB3 -0.11 0.04 0.01 -0.04 2.70 2.60 2g3dA1 GLY 20 H -0.59 0.79 0.40 -0.55 8.43 8.49 2g3dA1 GLY 20 HA2 -0.35 0.17 0.89 -0.51 4.01 4.21 2g3dA1 GLY 20 HA3 -1.27 -0.01 0.17 -0.51 4.01 2.39 2g3dA1 ASP 21 H -0.14 0.25 0.06 -0.55 8.40 8.02 2g3dA1 ASP 21 HA 0.00 0.24 0.46 -0.75 4.63 4.58 2g3dA1 ASP 21 HB2 -0.07 0.08 -0.13 -0.04 2.71 2.56 2g3dA1 ASP 21 HB3 -0.05 -0.01 0.06 -0.04 2.70 2.67 2g3dA1 VAL 22 H 0.22 0.76 0.07 -0.55 8.24 8.74 2g3dA1 VAL 22 HA 0.09 0.15 0.85 -0.75 4.13 4.47 2g3dA1 VAL 22 HB 0.17 0.06 0.08 -0.04 2.12 2.38 2g3dA1 VAL 22 HG13 0.05 0.01 -0.11 -0.04 0.97 0.88 2g3dA1 VAL 22 HG23 0.18 -0.01 -0.16 -0.04 0.95 0.92 2g3dA1 ASN 23 H 0.05 0.21 0.10 -0.55 8.53 8.35 2g3dA1 ASN 23 HA 0.02 0.05 0.30 -0.75 4.76 4.39 2g3dA1 ASN 23 HB2 0.19 0.12 -0.12 -0.04 2.88 3.03 2g3dA1 ASN 23 HB3 0.07 0.03 0.27 -0.04 2.79 3.12 2g3dA1 ASN 23 HD21 0.03 0.00 0.02 -0.04 7.03 7.04 2g3dA1 ASN 23 HD22 0.06 0.02 0.04 -0.04 7.74 7.82 2g3dA1 GLY 24 H 0.01 0.05 -0.44 -0.55 8.43 7.50 2g3dA1 GLY 24 HA2 -0.05 -0.01 0.20 -0.51 4.01 3.64 2g3dA1 GLY 24 HA3 -0.12 0.16 0.55 -0.51 4.01 4.09 2g3dA1 HIS 25 H 0.06 0.54 -0.54 -0.55 8.41 7.92 2g3dA1 HIS 25 HA 0.04 0.10 0.60 -0.75 4.63 4.61 2g3dA1 HIS 25 HB2 0.05 0.04 0.20 -0.04 3.26 3.51 2g3dA1 HIS 25 HB3 0.03 0.01 0.01 -0.04 3.20 3.20 2g3dA1 HIS 25 HD2 -0.00 -0.01 0.01 -0.04 6.97 6.92 2g3dA1 HIS 25 HE1 -0.01 -0.04 0.03 -0.04 7.75 7.68 2g3dA1 LYS 26 H 0.09 0.20 0.20 -0.55 8.42 8.36 2g3dA1 LYS 26 HA 0.04 0.26 0.82 -0.75 4.32 4.68 2g3dA1 LYS 26 HB2 0.03 -0.02 0.11 -0.04 1.87 1.94 2g3dA1 LYS 26 HB3 -0.02 0.03 0.09 -0.04 1.79 1.84 2g3dA1 LYS 26 HG2 -0.02 -0.04 -0.09 -0.04 1.46 1.27 2g3dA1 LYS 26 HG3 0.00 0.15 -0.07 -0.04 1.46 1.50 2g3dA1 LYS 26 HD2 -0.01 0.01 0.02 -0.04 1.69 1.66 2g3dA1 LYS 26 HD3 -0.02 -0.01 -0.01 -0.04 1.68 1.60 2g3dA1 LYS 26 HE2 -0.02 0.02 -0.02 -0.04 2.99 2.92 2g3dA1 LYS 26 HE3 -0.02 -0.01 -0.02 -0.04 2.99 2.90 2g3dA1 PHE 27 H -0.26 0.60 0.36 -0.55 8.34 8.48 2g3dA1 PHE 27 HA -0.01 0.09 0.58 -0.75 4.62 4.52 2g3dA1 PHE 27 HB2 -0.06 -0.04 0.01 -0.04 3.15 3.02 2g3dA1 PHE 27 HB3 -0.04 0.18 -0.29 -0.04 3.06 2.87 2g3dA1 PHE 27 HD2 -0.06 0.08 -0.39 -0.04 7.28 6.87 2g3dA1 PHE 27 HE2 -0.09 -0.00 -0.21 -0.04 7.38 7.04 2g3dA1 PHE 27 HZ -0.09 0.02 -0.17 -0.04 7.32 7.05 2g3dA1 SER 28 H 0.14 0.16 0.23 -0.55 8.46 8.44 2g3dA1 SER 28 HA -0.04 0.32 0.90 -0.75 4.49 4.92 2g3dA1 SER 28 HB2 0.05 -0.10 0.04 -0.04 3.95 3.91 2g3dA1 SER 28 HB3 0.03 0.10 0.09 -0.04 3.93 4.11 2g3dA1 VAL 29 H 0.09 0.68 0.36 -0.55 8.24 8.82 2g3dA1 VAL 29 HA 0.23 0.25 1.14 -0.75 4.13 4.99 2g3dA1 VAL 29 HB 0.19 -0.03 0.03 -0.04 2.12 2.27 2g3dA1 VAL 29 HG13 0.46 0.00 -0.28 -0.04 0.97 1.11 2g3dA1 VAL 29 HG23 0.20 -0.02 -0.25 -0.04 0.95 0.83 2g3dA1 SER 30 H 0.20 0.56 0.38 -0.55 8.46 9.06 2g3dA1 SER 30 HA 0.14 0.32 1.12 -0.75 4.49 5.31 2g3dA1 SER 30 HB2 0.09 -0.04 0.18 -0.04 3.95 4.14 2g3dA1 SER 30 HB3 0.07 0.07 0.09 -0.04 3.93 4.11 2g3dA1 GLY 31 H 0.14 0.74 0.42 -0.55 8.43 9.18 2g3dA1 GLY 31 HA2 -0.12 0.37 1.23 -0.51 4.01 4.97 2g3dA1 GLY 31 HA3 -0.12 -0.02 0.32 -0.51 4.01 3.68 2g3dA1 GLU 32 H -0.26 0.56 0.42 -0.55 8.60 8.77 2g3dA1 GLU 32 HA -0.07 0.31 0.99 -0.75 4.29 4.78 2g3dA1 GLU 32 HB2 -0.08 -0.05 0.11 -0.04 2.09 2.03 2g3dA1 GLU 32 HB3 -0.05 0.03 0.14 -0.04 1.99 2.07 2g3dA1 GLU 32 HG2 -0.02 0.09 0.07 -0.04 2.34 2.43 2g3dA1 GLU 32 HG3 -0.04 -0.08 -0.34 -0.04 2.34 1.85 2g3dA1 GLY 33 H -0.05 0.55 0.40 -0.55 8.43 8.78 2g3dA1 GLY 33 HA2 -0.06 -0.01 0.35 -0.51 4.01 3.78 2g3dA1 GLY 33 HA3 -0.09 0.29 0.88 -0.51 4.01 4.58 2g3dA1 GLU 34 H -0.02 0.58 0.43 -0.55 8.60 9.05 2g3dA1 GLU 34 HA 0.01 0.21 0.88 -0.75 4.29 4.64 2g3dA1 GLU 34 HB2 0.01 0.03 -0.03 -0.04 2.09 2.05 2g3dA1 GLU 34 HB3 -0.01 0.03 -0.16 -0.04 1.99 1.81 2g3dA1 GLU 34 HG2 -0.01 -0.05 -0.02 -0.04 2.34 2.22 2g3dA1 GLU 34 HG3 0.01 -0.01 -0.23 -0.04 2.34 2.07 2g3dA1 GLY 35 H 0.04 0.66 0.39 -0.55 8.43 8.97 2g3dA1 GLY 35 HA2 0.06 0.30 1.05 -0.51 4.01 4.91 2g3dA1 GLY 35 HA3 0.08 0.01 0.35 -0.51 4.01 3.95 2g3dA1 ASP 36 H 0.09 0.72 0.16 -0.55 8.40 8.82 2g3dA1 ASP 36 HA 0.11 0.30 0.76 -0.75 4.63 5.05 2g3dA1 ASP 36 HB2 0.11 0.01 -0.15 -0.04 2.71 2.64 2g3dA1 ASP 36 HB3 0.20 -0.04 0.17 -0.04 2.70 2.98 2g3dA1 ALA 37 H 0.12 0.40 0.07 -0.55 8.40 8.45 2g3dA1 ALA 37 HA 0.03 -0.02 0.34 -0.75 4.34 3.94 2g3dA1 ALA 37 HB3 0.04 0.07 0.09 -0.04 1.41 1.57 2g3dA1 THR 38 H -0.03 0.19 -0.26 -0.55 8.28 7.63 2g3dA1 THR 38 HA -0.19 0.07 0.43 -0.75 4.39 3.95 2g3dA1 THR 38 HB -0.52 -0.04 -0.03 -0.04 4.32 3.68 2g3dA1 THR 38 HG23 -0.62 -0.00 -0.04 -0.04 1.22 0.52 2g3dA1 TYR 39 H -0.00 0.35 -0.34 -0.55 8.29 7.75 2g3dA1 TYR 39 HA 0.01 0.19 0.78 -0.75 4.56 4.78 2g3dA1 TYR 39 HB2 0.01 0.00 0.06 -0.04 3.06 3.09 2g3dA1 TYR 39 HB3 0.01 -0.01 0.13 -0.04 2.98 3.07 2g3dA1 TYR 39 HD2 0.01 0.02 -0.03 -0.04 7.15 7.11 2g3dA1 TYR 39 HE2 0.01 0.00 -0.05 -0.04 6.85 6.77 2g3dA1 GLY 40 H 0.02 0.40 -0.20 -0.55 8.43 8.10 2g3dA1 GLY 40 HA2 0.02 -0.01 0.30 -0.51 4.01 3.81 2g3dA1 GLY 40 HA3 0.03 0.03 0.45 -0.51 4.01 4.01 2g3dA1 LYS 41 H 0.10 0.32 -0.21 -0.55 8.42 8.08 2g3dA1 LYS 41 HA 0.05 0.18 0.57 -0.75 4.32 4.37 2g3dA1 LYS 41 HB2 0.10 0.12 -0.13 -0.04 1.87 1.92 2g3dA1 LYS 41 HB3 0.10 -0.09 0.05 -0.04 1.79 1.81 2g3dA1 LYS 41 HG2 0.03 -0.02 -0.34 -0.04 1.46 1.09 2g3dA1 LYS 41 HG3 0.03 0.04 -0.05 -0.04 1.46 1.43 2g3dA1 LYS 41 HD2 -0.01 0.03 -0.05 -0.04 1.69 1.62 2g3dA1 LYS 41 HD3 -0.00 -0.05 -0.09 -0.04 1.68 1.50 2g3dA1 LYS 41 HE2 -0.01 -0.02 -0.11 -0.04 2.99 2.81 2g3dA1 LYS 41 HE3 -0.01 0.03 -0.06 -0.04 2.99 2.90 2g3dA1 LEU 42 H 0.04 0.27 0.21 -0.55 8.37 8.35 2g3dA1 LEU 42 HA 0.04 0.23 1.02 -0.75 4.35 4.89 2g3dA1 LEU 42 HB2 0.05 -0.01 0.08 -0.04 1.64 1.72 2g3dA1 LEU 42 HB3 0.05 0.00 -0.12 -0.04 1.64 1.53 2g3dA1 LEU 42 HG 0.05 -0.04 -0.31 -0.04 1.64 1.29 2g3dA1 LEU 42 HD13 0.05 -0.01 -0.10 -0.04 0.93 0.84 2g3dA1 LEU 42 HD23 0.06 0.02 -0.12 -0.04 0.89 0.81 2g3dA1 THR 43 H 0.01 0.65 0.30 -0.55 8.28 8.69 2g3dA1 THR 43 HA -0.01 0.18 0.96 -0.75 4.39 4.76 2g3dA1 THR 43 HB -0.03 0.01 0.05 -0.04 4.32 4.30 2g3dA1 THR 43 HG23 -0.01 -0.00 -0.14 -0.04 1.22 1.02 2g3dA1 LEU 44 H -0.05 0.28 0.17 -0.55 8.37 8.22 2g3dA1 LEU 44 HA -0.20 0.26 0.91 -0.75 4.35 4.56 2g3dA1 LEU 44 HB2 -0.06 -0.05 -0.11 -0.04 1.64 1.38 2g3dA1 LEU 44 HB3 -0.71 0.02 -0.18 -0.04 1.64 0.73 2g3dA1 LEU 44 HG -0.02 -0.09 -0.63 -0.04 1.64 0.86 2g3dA1 LEU 44 HD13 0.20 0.03 -0.16 -0.04 0.93 0.95 2g3dA1 LEU 44 HD23 -0.09 0.00 -0.30 -0.04 0.89 0.47 2g3dA1 LYS 45 H -0.37 0.66 0.36 -0.55 8.42 8.51 2g3dA1 LYS 45 HA -0.25 0.12 0.92 -0.75 4.32 4.36 2g3dA1 LYS 45 HB2 -0.14 0.01 0.02 -0.04 1.87 1.72 2g3dA1 LYS 45 HB3 -0.15 0.01 0.16 -0.04 1.79 1.77 2g3dA1 LYS 45 HG2 -0.12 0.02 -0.23 -0.04 1.46 1.09 2g3dA1 LYS 45 HG3 -0.13 0.00 0.09 -0.04 1.46 1.38 2g3dA1 LYS 45 HD2 -0.08 -0.01 0.00 -0.04 1.69 1.56 2g3dA1 LYS 45 HD3 -0.07 -0.02 -0.02 -0.04 1.68 1.53 2g3dA1 LYS 45 HE2 -0.05 0.01 -0.08 -0.04 2.99 2.83 2g3dA1 LYS 45 HE3 -0.07 0.00 -0.00 -0.04 2.99 2.88 2g3dA1 PHE 46 H -0.12 0.19 0.17 -0.55 8.34 8.03 2g3dA1 PHE 46 HA 0.02 0.32 1.08 -0.75 4.62 5.29 2g3dA1 PHE 46 HB2 -0.32 -0.05 -0.04 -0.04 3.15 2.71 2g3dA1 PHE 46 HB3 0.23 -0.00 -0.14 -0.04 3.06 3.11 2g3dA1 PHE 46 HD2 -0.01 -0.01 -0.21 -0.04 7.28 7.01 2g3dA1 PHE 46 HE2 0.04 0.05 -0.19 -0.04 7.38 7.24 2g3dA1 PHE 46 HZ 0.04 0.16 -0.27 -0.04 7.32 7.21 2g3dA1 ILE 47 H 0.23 0.74 0.36 -0.55 8.25 9.04 2g3dA1 ILE 47 HA 0.17 0.14 0.91 -0.75 4.18 4.65 2g3dA1 ILE 47 HB 0.11 0.00 0.13 -0.04 1.89 2.09 2g3dA1 ILE 47 HG12 0.03 0.02 -0.03 -0.04 1.49 1.48 2g3dA1 ILE 47 HG13 0.02 -0.04 -0.45 -0.04 1.21 0.70 2g3dA1 ILE 47 HG23 0.11 -0.01 -0.24 -0.04 0.93 0.74 2g3dA1 ILE 47 HD13 0.02 0.00 -0.06 -0.04 0.88 0.80 2g3dA1 CYS 48 H 0.41 0.19 0.16 -0.55 8.50 8.71 2g3dA1 CYS 48 HA 0.24 0.20 0.98 -0.75 4.58 5.25 2g3dA1 CYS 48 HB2 0.13 -0.05 0.11 -0.04 2.97 3.12 2g3dA1 CYS 48 HB3 0.20 0.14 0.26 -0.04 2.97 3.53 2g3dA1 THR 49 H 0.14 0.47 0.26 -0.55 8.28 8.60 2g3dA1 THR 49 HA 0.09 0.16 0.51 -0.75 4.39 4.40 2g3dA1 THR 49 HB 0.06 0.02 0.10 -0.04 4.32 4.46 2g3dA1 THR 49 HG23 0.09 0.02 -0.04 -0.04 1.22 1.25 2g3dA1 THR 50 H 0.10 0.09 -0.14 -0.55 8.28 7.78 2g3dA1 THR 50 HA 0.05 0.24 0.89 -0.75 4.39 4.83 2g3dA1 THR 50 HB 0.07 0.09 0.11 -0.04 4.32 4.54 2g3dA1 THR 50 HG23 0.06 -0.00 -0.05 -0.04 1.22 1.18 2g3dA1 GLY 51 H 0.07 0.25 -0.29 -0.55 8.43 7.91 2g3dA1 GLY 51 HA2 0.05 0.03 0.24 -0.51 4.01 3.82 2g3dA1 GLY 51 HA3 0.04 0.15 0.85 -0.51 4.01 4.53 2g3dA1 LYS 52 H 0.01 0.16 0.09 -0.55 8.42 8.13 2g3dA1 LYS 52 HA 0.00 0.05 0.50 -0.75 4.32 4.12 2g3dA1 LYS 52 HB2 -0.01 -0.02 0.07 -0.04 1.87 1.87 2g3dA1 LYS 52 HB3 -0.03 0.00 0.09 -0.04 1.79 1.81 2g3dA1 LYS 52 HG2 -0.11 0.19 -0.46 -0.04 1.46 1.04 2g3dA1 LYS 52 HG3 -0.04 -0.04 -0.00 -0.04 1.46 1.33 2g3dA1 LYS 52 HD2 -0.08 0.03 -0.11 -0.04 1.69 1.48 2g3dA1 LYS 52 HD3 -0.04 -0.02 -0.04 -0.04 1.68 1.53 2g3dA1 LYS 52 HE2 -0.02 -0.01 -0.02 -0.04 2.99 2.90 2g3dA1 LYS 52 HE3 -0.02 -0.03 -0.00 -0.04 2.99 2.90 2g3dA1 LEU 53 H -0.13 0.09 0.18 -0.55 8.37 7.96 2g3dA1 LEU 53 HA -0.44 0.10 0.55 -0.75 4.35 3.80 2g3dA1 LEU 53 HB2 -0.64 -0.03 0.15 -0.04 1.64 1.08 2g3dA1 LEU 53 HB3 -0.67 0.03 0.15 -0.04 1.64 1.11 2g3dA1 LEU 53 HG -0.90 -0.08 -0.09 -0.04 1.64 0.52 2g3dA1 LEU 53 HD13 -0.78 -0.00 -0.09 -0.04 0.93 0.02 2g3dA1 LEU 53 HD23 -2.02 0.01 -0.13 -0.04 0.89 -1.29 2g3dA1 PRO 54 HA -0.27 0.12 0.44 -0.51 4.44 4.22 2g3dA1 PRO 54 HB2 -0.32 0.02 0.05 -0.04 2.28 1.98 2g3dA1 PRO 54 HB3 -0.20 0.04 0.00 -0.04 2.02 1.83 2g3dA1 PRO 54 HG2 -0.50 -0.01 -0.13 -0.04 2.03 1.35 2g3dA1 PRO 54 HG3 -0.03 0.08 -0.20 -0.04 2.03 1.83 2g3dA1 PRO 54 HD2 -1.31 0.01 0.07 -0.04 3.68 2.41 2g3dA1 PRO 54 HD3 -0.37 0.26 0.13 -0.04 3.65 3.63 2g3dA1 VAL 55 H -0.52 0.14 -0.42 -0.55 8.24 6.88 2g3dA1 VAL 55 HA -0.21 0.20 0.70 -0.75 4.13 4.07 2g3dA1 VAL 55 HB -0.17 0.04 0.04 -0.04 2.12 1.98 2g3dA1 VAL 55 HG13 -0.17 -0.00 -0.21 -0.04 0.97 0.55 2g3dA1 VAL 55 HG23 -0.42 -0.01 -0.27 -0.04 0.95 0.21 2g3dA1 PRO 56 HA -0.12 0.09 0.65 -0.51 4.44 4.55 2g3dA1 PRO 56 HB2 -0.03 -0.09 0.03 -0.04 2.28 2.15 2g3dA1 PRO 56 HB3 -0.01 0.06 0.09 -0.04 2.02 2.11 2g3dA1 PRO 56 HG2 -0.05 0.06 0.06 -0.04 2.03 2.06 2g3dA1 PRO 56 HG3 -0.07 0.09 0.02 -0.04 2.03 2.03 2g3dA1 PRO 56 HD2 -0.10 0.08 0.16 -0.04 3.68 3.78 2g3dA1 PRO 56 HD3 -0.12 0.20 0.15 -0.04 3.65 3.84 2g3dA1 TRP 57 H 0.07 0.17 0.17 -0.55 7.97 7.83 2g3dA1 TRP 57 HA -0.08 0.07 0.32 -0.75 4.62 4.18 2g3dA1 TRP 57 HB2 -0.03 0.02 0.13 -0.04 3.23 3.32 2g3dA1 TRP 57 HB3 -0.03 0.01 -0.04 -0.04 3.23 3.13 2g3dA1 TRP 57 HD1 -0.02 0.01 0.08 -0.04 7.22 7.25 2g3dA1 TRP 57 HE1 -0.01 0.01 0.06 -0.04 10.20 10.22 2g3dA1 TRP 57 HE3 -0.10 -0.04 -0.06 -0.04 7.59 7.34 2g3dA1 TRP 57 HZ2 0.03 -0.06 0.01 -0.04 7.44 7.38 2g3dA1 TRP 57 HZ3 -0.09 0.00 -0.17 -0.04 7.13 6.83 2g3dA1 TRP 57 HH2 0.10 -0.05 -0.36 -0.04 7.19 6.84 2g3dA1 PRO 58 HA 0.08 0.06 0.40 -0.51 4.44 4.47 2g3dA1 PRO 58 HB2 0.03 0.05 -0.04 -0.04 2.28 2.29 2g3dA1 PRO 58 HB3 0.04 0.06 0.07 -0.04 2.02 2.14 2g3dA1 PRO 58 HG2 0.05 0.07 0.03 -0.04 2.03 2.14 2g3dA1 PRO 58 HG3 0.08 0.06 0.04 -0.04 2.03 2.17 2g3dA1 PRO 58 HD2 0.08 0.04 -0.10 -0.04 3.68 3.66 2g3dA1 PRO 58 HD3 0.21 0.08 0.10 -0.04 3.65 4.00 2g3dA1 THR 59 H 0.00 0.40 -0.48 -0.55 8.28 7.65 2g3dA1 THR 59 HA 0.00 0.07 0.36 -0.75 4.39 4.07 2g3dA1 THR 59 HB -0.02 -0.02 0.11 -0.04 4.32 4.34 2g3dA1 THR 59 HG23 -0.03 -0.02 0.01 -0.04 1.22 1.14 2g3dA1 LEU 60 H 0.02 0.55 -0.39 -0.55 8.37 8.00 2g3dA1 LEU 60 HA -0.01 0.16 0.75 -0.75 4.35 4.50 2g3dA1 LEU 60 HB2 0.03 0.12 -0.02 -0.04 1.64 1.73 2g3dA1 LEU 60 HB3 -0.02 -0.07 0.03 -0.04 1.64 1.54 2g3dA1 LEU 60 HG -0.14 0.07 -0.22 -0.04 1.64 1.31 2g3dA1 LEU 60 HD13 -0.23 -0.01 -0.16 -0.04 0.93 0.49 2g3dA1 LEU 60 HD23 0.02 0.02 -0.20 -0.04 0.89 0.69 2g3dA1 VAL 61 H 0.02 0.43 -0.17 -0.55 8.24 7.97 2g3dA1 VAL 61 HA -0.04 0.03 0.25 -0.75 4.13 3.63 2g3dA1 VAL 61 HB 0.02 0.10 0.13 -0.04 2.12 2.33 2g3dA1 VAL 61 HG13 0.03 0.00 -0.14 -0.04 0.97 0.82 2g3dA1 VAL 61 HG23 0.05 0.01 0.00 -0.04 0.95 0.97 2g3dA1 THR 62 H 0.01 0.18 -0.19 -0.55 8.28 7.73 2g3dA1 THR 62 HA 0.02 0.08 0.40 -0.75 4.39 4.13 2g3dA1 THR 62 HB 0.01 0.04 0.01 -0.04 4.32 4.33 2g3dA1 THR 62 HG23 0.01 -0.00 -0.00 -0.04 1.22 1.18 2g3dA1 THR 63 H -0.00 0.11 -0.52 -0.55 8.28 7.32 2g3dA1 THR 63 HA 0.01 0.12 0.58 -0.75 4.39 4.35 2g3dA1 THR 63 HB -0.00 0.06 0.09 -0.04 4.32 4.43 2g3dA1 THR 63 HG23 0.01 -0.01 -0.12 -0.04 1.22 1.07 2g3dA1 LEU 64 H -0.05 0.50 0.01 -0.55 8.37 8.29 2g3dA1 LEU 64 HA 0.02 0.09 0.45 -0.75 4.35 4.16 2g3dA1 LEU 64 HB2 -0.39 0.02 -0.15 -0.04 1.64 1.07 2g3dA1 LEU 64 HB3 -0.85 -0.07 -0.20 -0.04 1.64 0.48 2g3dA1 LEU 64 HG -0.09 0.04 -0.06 -0.04 1.64 1.48 2g3dA1 LEU 64 HD13 -0.24 -0.03 -0.19 -0.04 0.93 0.44 2g3dA1 LEU 64 HD23 0.03 -0.01 -0.18 -0.04 0.89 0.69 2g3dA1 GLY 65 H 0.01 0.41 -0.24 -0.55 8.43 8.07 2g3dA1 GLY 65 HA2 0.27 0.05 0.15 -0.51 4.01 3.97 2g3dA1 GLY 65 HA3 0.09 0.08 0.10 -0.51 4.01 3.77