============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 9 rings ring int. center anis. iso. HIS 11 0.900 9.711 -0.284 -15.496 -99.200 -91.000 TRP 45 1.040 -6.711 -6.469 -9.308 -99.200 -91.000 TRP6 45 1.020 -7.211 -7.338 -11.443 -99.200 -91.000 HIS 49 0.900 -7.906 -9.131 -7.554 -99.200 -91.000 PHE 52 1.000 -11.149 -9.058 -14.673 -99.200 -91.000 PHE 58 1.000 -2.134 0.739 -21.197 -99.200 -91.000 TYR 61 0.840 -0.994 6.178 -25.224 -99.200 -91.000 TRP 70 1.040 6.591 13.411 -25.314 -99.200 -91.000 TRP6 70 1.020 7.217 15.650 -25.716 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2dl6A19 GLY 1 HA2 0.00 -0.04 0.12 -0.51 4.01 3.59 2dl6A19 GLY 1 HA3 0.00 -0.05 0.19 -0.51 4.01 3.65 2dl6A19 SER 2 H 0.00 0.16 0.09 -0.55 8.46 8.17 2dl6A19 SER 2 HA 0.00 0.18 0.95 -0.75 4.49 4.88 2dl6A19 SER 2 HB2 0.00 -0.08 -0.00 -0.04 3.95 3.83 2dl6A19 SER 2 HB3 0.00 0.05 -0.06 -0.04 3.93 3.87 2dl6A19 SER 3 H 0.01 0.13 0.13 -0.55 8.46 8.18 2dl6A19 SER 3 HA 0.01 0.17 0.52 -0.75 4.49 4.43 2dl6A19 SER 3 HB2 0.01 -0.08 0.13 -0.04 3.95 3.96 2dl6A19 SER 3 HB3 0.01 0.05 0.02 -0.04 3.93 3.97 2dl6A19 GLY 4 H 0.01 0.03 0.03 -0.55 8.43 7.95 2dl6A19 GLY 4 HA2 0.01 -0.00 0.26 -0.51 4.01 3.77 2dl6A19 GLY 4 HA3 0.00 0.10 0.32 -0.51 4.01 3.93 2dl6A19 SER 5 H 0.01 0.08 -0.22 -0.55 8.46 7.78 2dl6A19 SER 5 HA 0.01 0.12 0.77 -0.75 4.49 4.64 2dl6A19 SER 5 HB2 0.01 -0.05 -0.12 -0.04 3.95 3.75 2dl6A19 SER 5 HB3 0.01 -0.01 -0.09 -0.04 3.93 3.80 2dl6A19 SER 6 H 0.01 0.18 0.08 -0.55 8.46 8.18 2dl6A19 SER 6 HA 0.01 0.04 0.38 -0.75 4.49 4.17 2dl6A19 SER 6 HB2 0.01 -0.01 0.12 -0.04 3.95 4.02 2dl6A19 SER 6 HB3 0.01 0.01 0.10 -0.04 3.93 4.01 2dl6A19 GLY 7 H 0.02 0.14 -0.11 -0.55 8.43 7.94 2dl6A19 GLY 7 HA2 0.02 0.08 0.23 -0.51 4.01 3.83 2dl6A19 GLY 7 HA3 0.03 0.10 0.41 -0.51 4.01 4.04 2dl6A19 GLU 8 H 0.03 0.20 0.13 -0.55 8.60 8.42 2dl6A19 GLU 8 HA 0.02 0.22 0.91 -0.75 4.29 4.69 2dl6A19 GLU 8 HB2 0.03 -0.05 -0.00 -0.04 2.09 2.02 2dl6A19 GLU 8 HB3 0.03 0.09 -0.05 -0.04 1.99 2.01 2dl6A19 GLU 8 HG2 0.02 0.00 -0.06 -0.04 2.34 2.26 2dl6A19 GLU 8 HG3 0.02 0.10 -0.06 -0.04 2.34 2.36 2dl6A19 PRO 9 HA 0.04 0.04 0.45 -0.51 4.44 4.47 2dl6A19 PRO 9 HB2 0.04 0.03 0.01 -0.04 2.28 2.32 2dl6A19 PRO 9 HB3 0.03 0.02 0.08 -0.04 2.02 2.11 2dl6A19 PRO 9 HG2 0.03 0.02 0.15 -0.04 2.03 2.19 2dl6A19 PRO 9 HG3 0.02 0.04 0.09 -0.04 2.03 2.14 2dl6A19 PRO 9 HD2 0.02 0.09 0.21 -0.04 3.68 3.96 2dl6A19 PRO 9 HD3 0.02 0.16 0.16 -0.04 3.65 3.95 2dl6A19 ASN 10 H 0.06 0.17 0.25 -0.55 8.53 8.46 2dl6A19 ASN 10 HA 0.06 0.19 0.89 -0.75 4.76 5.14 2dl6A19 ASN 10 HB2 0.04 0.00 0.00 -0.04 2.88 2.88 2dl6A19 ASN 10 HB3 0.04 0.05 -0.04 -0.04 2.79 2.79 2dl6A19 ASN 10 HD21 0.06 -0.03 0.03 -0.04 7.03 7.05 2dl6A19 ASN 10 HD22 0.05 0.08 0.05 -0.04 7.74 7.87 2dl6A19 HIS 11 H 0.11 0.19 0.13 -0.55 8.41 8.31 2dl6A19 HIS 11 HA 0.03 0.17 0.93 -0.75 4.63 5.01 2dl6A19 HIS 11 HB2 0.02 0.04 -0.06 -0.04 3.26 3.22 2dl6A19 HIS 11 HB3 0.02 -0.01 0.07 -0.04 3.20 3.24 2dl6A19 HIS 11 HD2 0.02 -0.02 -0.12 -0.04 6.97 6.80 2dl6A19 HIS 11 HE1 0.03 0.07 -0.09 -0.04 7.75 7.72 2dl6A19 LEU 12 H -0.09 0.20 0.09 -0.55 8.37 8.03 2dl6A19 LEU 12 HA -0.20 0.14 0.86 -0.75 4.35 4.39 2dl6A19 LEU 12 HB2 -0.02 0.05 0.10 -0.04 1.64 1.72 2dl6A19 LEU 12 HB3 -0.01 -0.11 0.02 -0.04 1.64 1.50 2dl6A19 LEU 12 HG 0.02 0.01 -0.18 -0.04 1.64 1.44 2dl6A19 LEU 12 HD13 0.10 0.01 -0.04 -0.04 0.93 0.96 2dl6A19 LEU 12 HD23 0.02 0.02 -0.04 -0.04 0.89 0.85 2dl6A19 ASP 13 H -0.19 0.17 0.15 -0.55 8.40 7.99 2dl6A19 ASP 13 HA -0.11 0.09 0.35 -0.75 4.63 4.20 2dl6A19 ASP 13 HB2 0.01 -0.00 0.03 -0.04 2.71 2.70 2dl6A19 ASP 13 HB3 -0.03 0.05 0.10 -0.04 2.70 2.78 2dl6A19 VAL 14 H -0.02 -0.12 -0.53 -0.55 8.24 7.03 2dl6A19 VAL 14 HA 0.06 -0.00 0.30 -0.75 4.13 3.73 2dl6A19 VAL 14 HB 0.08 -0.06 0.11 -0.04 2.12 2.21 2dl6A19 VAL 14 HG13 0.18 -0.01 0.01 -0.04 0.97 1.11 2dl6A19 VAL 14 HG23 0.05 0.05 -0.13 -0.04 0.95 0.88 2dl6A19 ASP 15 H 0.04 0.02 0.14 -0.55 8.40 8.05 2dl6A19 ASP 15 HA 0.04 0.29 0.71 -0.75 4.63 4.92 2dl6A19 ASP 15 HB2 0.01 -0.05 0.03 -0.04 2.71 2.66 2dl6A19 ASP 15 HB3 0.02 -0.09 0.19 -0.04 2.70 2.77 2dl6A19 LEU 16 H 0.02 0.19 0.19 -0.55 8.37 8.23 2dl6A19 LEU 16 HA 0.02 0.08 0.65 -0.75 4.35 4.34 2dl6A19 LEU 16 HB2 0.01 0.02 0.12 -0.04 1.64 1.75 2dl6A19 LEU 16 HB3 0.01 -0.02 0.12 -0.04 1.64 1.71 2dl6A19 LEU 16 HG 0.03 0.01 0.10 -0.04 1.64 1.73 2dl6A19 LEU 16 HD13 0.02 0.02 0.04 -0.04 0.93 0.96 2dl6A19 LEU 16 HD23 0.04 0.02 0.01 -0.04 0.89 0.91 2dl6A19 GLU 17 H -0.00 0.07 -0.01 -0.55 8.60 8.11 2dl6A19 GLU 17 HA -0.02 0.16 0.53 -0.75 4.29 4.20 2dl6A19 GLU 17 HB2 -0.02 0.06 0.17 -0.04 2.09 2.25 2dl6A19 GLU 17 HB3 -0.01 0.01 0.09 -0.04 1.99 2.03 2dl6A19 GLU 17 HG2 -0.01 0.04 0.03 -0.04 2.34 2.36 2dl6A19 GLU 17 HG3 -0.01 -0.14 0.00 -0.04 2.34 2.16 2dl6A19 THR 18 H -0.02 0.10 -1.06 -0.55 8.28 6.75 2dl6A19 THR 18 HA -0.04 0.13 0.80 -0.75 4.39 4.53 2dl6A19 THR 18 HB 0.00 0.18 0.07 -0.04 4.32 4.52 2dl6A19 THR 18 HG23 -0.00 0.03 -0.04 -0.04 1.22 1.16 2dl6A19 ARG 19 H -0.10 0.09 0.15 -0.55 8.46 8.05 2dl6A19 ARG 19 HA -0.17 0.17 0.50 -0.75 4.34 4.09 2dl6A19 ARG 19 HB2 -0.17 -0.15 0.05 -0.04 1.90 1.60 2dl6A19 ARG 19 HB3 -0.20 0.11 -0.04 -0.04 1.80 1.62 2dl6A19 ARG 19 HG2 -0.10 -0.12 0.02 -0.04 1.67 1.43 2dl6A19 ARG 19 HG3 -0.12 0.07 0.05 -0.04 1.67 1.62 2dl6A19 ARG 19 HD2 -0.16 0.48 0.00 -0.04 3.22 3.50 2dl6A19 ARG 19 HD3 -0.14 -0.14 -0.27 -0.04 3.22 2.63 2dl6A19 ILE 20 H -0.28 0.67 0.07 -0.55 8.25 8.16 2dl6A19 ILE 20 HA -0.50 0.15 0.88 -0.75 4.18 3.96 2dl6A19 ILE 20 HB -0.25 0.01 -0.04 -0.04 1.89 1.57 2dl6A19 ILE 20 HG12 -0.15 -0.02 -0.50 -0.04 1.49 0.78 2dl6A19 ILE 20 HG13 -0.08 -0.05 -0.16 -0.04 1.21 0.88 2dl6A19 ILE 20 HG23 -0.17 0.00 -0.12 -0.04 0.93 0.59 2dl6A19 ILE 20 HD13 -0.15 0.06 -0.07 -0.04 0.88 0.68 2dl6A19 PRO 21 HA -0.23 0.27 0.56 -0.51 4.44 4.53 2dl6A19 PRO 21 HB2 -0.10 -0.05 0.03 -0.04 2.28 2.11 2dl6A19 PRO 21 HB3 -0.17 0.02 0.18 -0.04 2.02 2.00 2dl6A19 PRO 21 HG2 -0.28 -0.04 0.14 -0.04 2.03 1.81 2dl6A19 PRO 21 HG3 -0.29 0.01 0.09 -0.04 2.03 1.80 2dl6A19 PRO 21 HD2 -0.96 0.11 0.22 -0.04 3.68 3.00 2dl6A19 PRO 21 HD3 -0.51 0.14 0.02 -0.04 3.65 3.26 2dl6A19 VAL 22 H -0.14 0.27 0.33 -0.55 8.24 8.15 2dl6A19 VAL 22 HA 0.05 0.03 0.80 -0.75 4.13 4.25 2dl6A19 VAL 22 HB 0.24 -0.08 -0.23 -0.04 2.12 2.01 2dl6A19 VAL 22 HG13 -0.08 0.11 -0.31 -0.04 0.97 0.65 2dl6A19 VAL 22 HG23 -0.45 -0.01 -0.02 -0.04 0.95 0.43 2dl6A19 ILE 23 H 0.16 0.82 0.30 -0.55 8.25 8.98 2dl6A19 ILE 23 HA 0.22 0.29 1.20 -0.75 4.18 5.14 2dl6A19 ILE 23 HB 0.08 -0.14 0.05 -0.04 1.89 1.84 2dl6A19 ILE 23 HG12 0.05 0.21 -0.20 -0.04 1.49 1.51 2dl6A19 ILE 23 HG13 0.08 0.15 -0.16 -0.04 1.21 1.23 2dl6A19 ILE 23 HG23 0.08 0.04 0.10 -0.04 0.93 1.11 2dl6A19 ILE 23 HD13 0.04 -0.03 -0.06 -0.04 0.88 0.79 2dl6A19 ASN 24 H 0.20 0.63 0.31 -0.55 8.53 9.12 2dl6A19 ASN 24 HA -0.50 0.13 0.53 -0.75 4.76 4.17 2dl6A19 ASN 24 HB2 -0.52 0.11 0.16 -0.04 2.88 2.58 2dl6A19 ASN 24 HB3 -0.20 -0.49 0.17 -0.04 2.79 2.23 2dl6A19 ASN 24 HD21 -2.46 0.01 -0.15 -0.04 7.03 4.39 2dl6A19 ASN 24 HD22 -0.74 0.04 -0.08 -0.04 7.74 6.92 2dl6A19 LYS 25 H -0.21 0.29 0.31 -0.55 8.42 8.25 2dl6A19 LYS 25 HA -0.04 0.23 0.82 -0.75 4.32 4.58 2dl6A19 LYS 25 HB2 -0.06 0.05 0.12 -0.04 1.87 1.95 2dl6A19 LYS 25 HB3 -0.03 0.01 0.01 -0.04 1.79 1.74 2dl6A19 LYS 25 HG2 0.00 0.00 -0.06 -0.04 1.46 1.36 2dl6A19 LYS 25 HG3 -0.01 0.03 -0.16 -0.04 1.46 1.28 2dl6A19 LYS 25 HD2 -0.00 -0.03 -0.03 -0.04 1.69 1.58 2dl6A19 LYS 25 HD3 0.02 -0.02 -0.06 -0.04 1.68 1.58 2dl6A19 LYS 25 HE2 0.03 0.07 -0.30 -0.04 2.99 2.76 2dl6A19 LYS 25 HE3 -0.01 -0.01 -0.05 -0.04 2.99 2.87 2dl6A19 VAL 26 H -0.15 0.02 0.17 -0.55 8.24 7.73 2dl6A19 VAL 26 HA -0.05 0.14 0.45 -0.75 4.13 3.92 2dl6A19 VAL 26 HB -0.11 -0.14 0.17 -0.04 2.12 1.99 2dl6A19 VAL 26 HG13 -0.04 0.02 -0.07 -0.04 0.97 0.83 2dl6A19 VAL 26 HG23 -0.08 0.02 0.09 -0.04 0.95 0.94 2dl6A19 ASP 27 H -0.10 -0.10 -0.05 -0.55 8.40 7.60 2dl6A19 ASP 27 HA -0.03 0.25 0.74 -0.75 4.63 4.84 2dl6A19 ASP 27 HB2 -0.04 -0.15 0.08 -0.04 2.71 2.56 2dl6A19 ASP 27 HB3 -0.01 0.06 -0.07 -0.04 2.70 2.64 2dl6A19 GLY 28 H -0.07 -0.22 -0.13 -0.55 8.43 7.46 2dl6A19 GLY 28 HA2 -0.01 0.39 0.20 -0.51 4.01 4.08 2dl6A19 GLY 28 HA3 -0.00 0.23 0.81 -0.51 4.01 4.54 2dl6A19 THR 29 H 0.00 -0.16 0.14 -0.55 8.28 7.71 2dl6A19 THR 29 HA 0.06 0.23 0.74 -0.75 4.39 4.66 2dl6A19 THR 29 HB 0.07 -0.02 0.03 -0.04 4.32 4.37 2dl6A19 THR 29 HG23 0.30 -0.03 -0.11 -0.04 1.22 1.34 2dl6A19 LEU 30 H 0.07 0.21 0.20 -0.55 8.37 8.31 2dl6A19 LEU 30 HA 0.12 0.28 1.07 -0.75 4.35 5.07 2dl6A19 LEU 30 HB2 0.05 0.06 -0.09 -0.04 1.64 1.62 2dl6A19 LEU 30 HB3 0.03 -0.01 0.08 -0.04 1.64 1.70 2dl6A19 LEU 30 HG -0.01 0.01 -0.40 -0.04 1.64 1.20 2dl6A19 LEU 30 HD13 0.02 0.02 -0.13 -0.04 0.93 0.80 2dl6A19 LEU 30 HD23 0.01 -0.01 -0.09 -0.04 0.89 0.76 2dl6A19 LEU 31 H -0.01 0.50 0.28 -0.55 8.37 8.59 2dl6A19 LEU 31 HA -0.07 0.15 0.93 -0.75 4.35 4.61 2dl6A19 LEU 31 HB2 -0.29 -0.05 0.16 -0.04 1.64 1.42 2dl6A19 LEU 31 HB3 -0.24 0.01 -0.24 -0.04 1.64 1.13 2dl6A19 LEU 31 HG -0.10 -0.02 -0.14 -0.04 1.64 1.34 2dl6A19 LEU 31 HD13 -0.61 0.04 -0.07 -0.04 0.93 0.24 2dl6A19 LEU 31 HD23 -0.03 0.00 -0.11 -0.04 0.89 0.71 2dl6A19 VAL 32 H -0.09 0.26 0.17 -0.55 8.24 8.03 2dl6A19 VAL 32 HA -0.14 0.18 0.68 -0.75 4.13 4.09 2dl6A19 VAL 32 HB -0.08 -0.01 0.04 -0.04 2.12 2.03 2dl6A19 VAL 32 HG13 -0.07 0.08 -0.22 -0.04 0.97 0.72 2dl6A19 VAL 32 HG23 -0.05 0.01 -0.08 -0.04 0.95 0.79 2dl6A19 GLY 33 H -0.12 0.17 0.08 -0.55 8.43 8.01 2dl6A19 GLY 33 HA2 -0.09 0.07 0.35 -0.51 4.01 3.83 2dl6A19 GLY 33 HA3 -0.08 0.03 0.56 -0.51 4.01 4.02 2dl6A19 GLU 34 H -0.07 0.12 0.26 -0.55 8.60 8.35 2dl6A19 GLU 34 HA -0.10 0.20 0.60 -0.75 4.29 4.24 2dl6A19 GLU 34 HB2 -0.06 0.05 0.00 -0.04 2.09 2.04 2dl6A19 GLU 34 HB3 -0.06 -0.01 0.08 -0.04 1.99 1.96 2dl6A19 GLU 34 HG2 -0.04 0.03 0.06 -0.04 2.34 2.34 2dl6A19 GLU 34 HG3 -0.06 -0.12 0.23 -0.04 2.34 2.36 2dl6A19 ASP 35 H -0.09 0.07 0.08 -0.55 8.40 7.92 2dl6A19 ASP 35 HA -0.09 0.04 0.29 -0.75 4.63 4.11 2dl6A19 ASP 35 HB2 -0.10 -0.10 0.09 -0.04 2.71 2.56 2dl6A19 ASP 35 HB3 -0.08 0.02 0.05 -0.04 2.70 2.64 2dl6A19 ALA 36 H -0.19 -0.05 -0.90 -0.55 8.40 6.72 2dl6A19 ALA 36 HA -0.48 0.08 0.43 -0.75 4.34 3.62 2dl6A19 ALA 36 HB3 -0.30 -0.04 -0.35 -0.04 1.41 0.68 2dl6A19 PRO 37 HA -0.33 0.10 0.37 -0.51 4.44 4.07 2dl6A19 PRO 37 HB2 -0.46 0.02 0.01 -0.04 2.28 1.80 2dl6A19 PRO 37 HB3 -0.84 0.03 0.07 -0.04 2.02 1.25 2dl6A19 PRO 37 HG2 -0.97 0.05 -0.03 -0.04 2.03 1.04 2dl6A19 PRO 37 HG3 -3.21 0.02 0.02 -0.04 2.03 -1.18 2dl6A19 PRO 37 HD2 -0.92 0.14 0.19 -0.04 3.68 3.04 2dl6A19 PRO 37 HD3 -1.19 0.19 0.20 -0.04 3.65 2.81 2dl6A19 ARG 38 H -0.16 0.05 0.12 -0.55 8.46 7.92 2dl6A19 ARG 38 HA -0.14 0.28 0.74 -0.75 4.34 4.47 2dl6A19 ARG 38 HB2 -0.05 -0.21 0.07 -0.04 1.90 1.66 2dl6A19 ARG 38 HB3 -0.06 0.24 0.14 -0.04 1.80 2.08 2dl6A19 ARG 38 HG2 -0.11 0.11 -0.20 -0.04 1.67 1.43 2dl6A19 ARG 38 HG3 -0.07 -0.03 0.01 -0.04 1.67 1.53 2dl6A19 ARG 38 HD2 -0.04 -0.00 0.01 -0.04 3.22 3.15 2dl6A19 ARG 38 HD3 -0.06 0.03 -0.13 -0.04 3.22 3.02 2dl6A19 ARG 39 H -0.06 0.61 0.25 -0.55 8.46 8.71 2dl6A19 ARG 39 HA -0.02 0.08 0.42 -0.75 4.34 4.06 2dl6A19 ARG 39 HB2 -0.00 0.03 0.07 -0.04 1.90 1.96 2dl6A19 ARG 39 HB3 0.00 0.10 0.25 -0.04 1.80 2.12 2dl6A19 ARG 39 HG2 0.04 0.12 -0.13 -0.04 1.67 1.66 2dl6A19 ARG 39 HG3 0.04 -0.03 -0.43 -0.04 1.67 1.21 2dl6A19 ARG 39 HD2 0.04 0.00 -0.02 -0.04 3.22 3.20 2dl6A19 ARG 39 HD3 0.05 -0.04 -0.02 -0.04 3.22 3.17 2dl6A19 ALA 40 H 0.00 0.25 0.12 -0.55 8.40 8.23 2dl6A19 ALA 40 HA 0.04 0.10 0.37 -0.75 4.34 4.10 2dl6A19 ALA 40 HB3 0.02 0.03 0.10 -0.04 1.41 1.52 2dl6A19 GLU 41 H 0.01 0.07 -0.41 -0.55 8.60 7.72 2dl6A19 GLU 41 HA 0.06 0.14 0.64 -0.75 4.29 4.38 2dl6A19 GLU 41 HB2 0.09 0.01 0.05 -0.04 2.09 2.20 2dl6A19 GLU 41 HB3 0.03 0.01 0.03 -0.04 1.99 2.03 2dl6A19 GLU 41 HG2 -0.03 -0.08 0.06 -0.04 2.34 2.25 2dl6A19 GLU 41 HG3 0.00 0.13 -0.18 -0.04 2.34 2.25 2dl6A19 LEU 42 H 0.02 0.33 -0.26 -0.55 8.37 7.91 2dl6A19 LEU 42 HA 0.11 -0.05 0.32 -0.75 4.35 3.98 2dl6A19 LEU 42 HB2 -0.03 0.10 0.10 -0.04 1.64 1.78 2dl6A19 LEU 42 HB3 0.05 0.18 0.16 -0.04 1.64 1.99 2dl6A19 LEU 42 HG 0.11 -0.03 -0.16 -0.04 1.64 1.53 2dl6A19 LEU 42 HD13 -0.01 -0.02 -0.06 -0.04 0.93 0.80 2dl6A19 LEU 42 HD23 0.03 -0.00 -0.06 -0.04 0.89 0.81 2dl6A19 GLU 43 H 0.09 0.29 -0.61 -0.55 8.60 7.82 2dl6A19 GLU 43 HA 0.10 0.06 0.39 -0.75 4.29 4.09 2dl6A19 GLU 43 HB2 0.06 -0.01 0.00 -0.04 2.09 2.11 2dl6A19 GLU 43 HB3 0.07 0.03 0.07 -0.04 1.99 2.11 2dl6A19 GLU 43 HG2 0.06 0.30 0.09 -0.04 2.34 2.75 2dl6A19 GLU 43 HG3 0.07 -0.08 0.04 -0.04 2.34 2.32 2dl6A19 MET 44 H 0.11 0.32 -0.02 -0.55 8.47 8.34 2dl6A19 MET 44 HA 0.06 0.09 0.55 -0.75 4.52 4.46 2dl6A19 MET 44 HB2 0.07 -0.02 0.09 -0.04 2.15 2.24 2dl6A19 MET 44 HB3 0.07 -0.02 0.12 -0.04 2.03 2.16 2dl6A19 MET 44 HG2 0.10 -0.07 0.25 -0.04 2.63 2.87 2dl6A19 MET 44 HG3 0.19 0.06 -0.06 -0.04 2.56 2.71 2dl6A19 MET 44 HE3 0.13 -0.00 -0.08 -0.04 2.10 2.10 2dl6A19 TRP 45 H 0.30 0.55 -0.26 -0.55 7.97 8.01 2dl6A19 TRP 45 HA 0.27 0.06 0.50 -0.75 4.62 4.70 2dl6A19 TRP 45 HB2 0.05 -0.05 -0.08 -0.04 3.23 3.11 2dl6A19 TRP 45 HB3 0.05 0.10 0.05 -0.04 3.23 3.38 2dl6A19 TRP 45 HD1 -0.07 -0.02 -0.02 -0.04 7.22 7.07 2dl6A19 TRP 45 HE1 -0.71 0.02 -0.01 -0.04 10.20 9.46 2dl6A19 TRP 45 HE3 0.04 0.06 -0.28 -0.04 7.59 7.37 2dl6A19 TRP 45 HZ2 -0.58 -0.02 -0.02 -0.04 7.44 6.79 2dl6A19 TRP 45 HZ3 0.03 -0.02 -0.11 -0.04 7.13 6.98 2dl6A19 TRP 45 HH2 -0.96 -0.09 -0.06 -0.04 7.19 6.04 2dl6A19 LEU 46 H 0.34 0.75 -0.03 -0.55 8.37 8.89 2dl6A19 LEU 46 HA 0.14 0.02 0.09 -0.75 4.35 3.85 2dl6A19 LEU 46 HB2 0.17 0.17 0.11 -0.04 1.64 2.05 2dl6A19 LEU 46 HB3 0.11 -0.01 -0.02 -0.04 1.64 1.69 2dl6A19 LEU 46 HG 0.38 -0.02 -0.01 -0.04 1.64 1.95 2dl6A19 LEU 46 HD13 0.14 -0.02 -0.05 -0.04 0.93 0.96 2dl6A19 LEU 46 HD23 0.26 -0.02 -0.04 -0.04 0.89 1.05 2dl6A19 GLN 47 H 0.02 0.09 -1.07 -0.55 8.47 6.96 2dl6A19 GLN 47 HA -0.04 0.06 0.41 -0.75 4.36 4.04 2dl6A19 GLN 47 HB2 -0.06 0.29 0.12 -0.04 2.15 2.47 2dl6A19 GLN 47 HB3 -0.06 -0.05 -0.01 -0.04 2.02 1.85 2dl6A19 GLN 47 HG2 -0.00 -0.05 0.03 -0.04 2.40 2.33 2dl6A19 GLN 47 HG3 0.02 0.33 0.13 -0.04 2.39 2.83 2dl6A19 GLN 47 HE21 0.01 0.01 -0.02 -0.04 6.97 6.93 2dl6A19 GLN 47 HE22 0.01 -0.05 -0.01 -0.04 7.69 7.59 2dl6A19 GLY 48 H -0.33 0.26 -0.02 -0.55 8.43 7.80 2dl6A19 GLY 48 HA2 -0.24 0.18 0.85 -0.51 4.01 4.29 2dl6A19 GLY 48 HA3 -0.44 -0.03 0.33 -0.51 4.01 3.35 2dl6A19 HIS 49 H -0.52 0.41 -0.13 -0.55 8.41 7.62 2dl6A19 HIS 49 HA -0.44 0.12 0.89 -0.75 4.63 4.45 2dl6A19 HIS 49 HB2 -2.81 0.09 -0.06 -0.04 3.26 0.44 2dl6A19 HIS 49 HB3 -2.21 -0.11 0.13 -0.04 3.20 0.96 2dl6A19 HIS 49 HD2 -0.31 0.00 -0.05 -0.04 6.97 6.57 2dl6A19 HIS 49 HE1 -0.10 -0.02 -0.02 -0.04 7.75 7.57 2dl6A19 PRO 50 HA 0.06 0.07 0.44 -0.51 4.44 4.50 2dl6A19 PRO 50 HB2 -0.00 -0.05 0.06 -0.04 2.28 2.25 2dl6A19 PRO 50 HB3 -0.00 0.27 0.18 -0.04 2.02 2.42 2dl6A19 PRO 50 HG2 -0.06 -0.07 -0.12 -0.04 2.03 1.74 2dl6A19 PRO 50 HG3 -0.07 0.20 -0.00 -0.04 2.03 2.12 2dl6A19 PRO 50 HD2 -0.19 0.21 -0.99 -0.04 3.68 2.66 2dl6A19 PRO 50 HD3 -0.20 0.02 -0.96 -0.04 3.65 2.47 2dl6A19 GLU 51 H -0.01 0.06 -0.80 -0.55 8.60 7.30 2dl6A19 GLU 51 HA -0.03 0.11 0.42 -0.75 4.29 4.04 2dl6A19 GLU 51 HB2 -0.04 -0.00 -0.03 -0.04 2.09 1.97 2dl6A19 GLU 51 HB3 -0.11 -0.11 0.13 -0.04 1.99 1.86 2dl6A19 GLU 51 HG2 -0.05 0.04 -0.03 -0.04 2.34 2.26 2dl6A19 GLU 51 HG3 -0.05 0.08 -0.02 -0.04 2.34 2.31 2dl6A19 PHE 52 H 0.29 0.23 -0.59 -0.55 8.34 7.71 2dl6A19 PHE 52 HA 0.11 0.02 0.72 -0.75 4.62 4.72 2dl6A19 PHE 52 HB2 0.47 0.19 -0.05 -0.04 3.15 3.72 2dl6A19 PHE 52 HB3 0.25 -0.12 -0.17 -0.04 3.06 2.98 2dl6A19 PHE 52 HD2 0.13 0.03 -0.35 -0.04 7.28 7.05 2dl6A19 PHE 52 HE2 0.11 -0.00 -0.09 -0.04 7.38 7.36 2dl6A19 PHE 52 HZ 0.11 -0.01 -0.06 -0.04 7.32 7.32 2dl6A19 ALA 53 H 0.33 0.19 -0.05 -0.55 8.40 8.32 2dl6A19 ALA 53 HA 0.16 0.13 0.71 -0.75 4.34 4.58 2dl6A19 ALA 53 HB3 0.09 0.04 -0.06 -0.04 1.41 1.44 2dl6A19 VAL 54 H 0.13 0.18 0.09 -0.55 8.24 8.09 2dl6A19 VAL 54 HA 0.07 0.12 0.54 -0.75 4.13 4.11 2dl6A19 VAL 54 HB 0.10 -0.01 0.13 -0.04 2.12 2.30 2dl6A19 VAL 54 HG13 0.16 0.02 -0.06 -0.04 0.97 1.05 2dl6A19 VAL 54 HG23 0.09 -0.00 0.03 -0.04 0.95 1.02 2dl6A19 ASP 55 H 0.06 0.21 0.25 -0.55 8.40 8.38 2dl6A19 ASP 55 HA 0.08 0.16 0.44 -0.75 4.63 4.55 2dl6A19 ASP 55 HB2 0.05 0.02 0.05 -0.04 2.71 2.79 2dl6A19 ASP 55 HB3 0.09 -0.13 0.04 -0.04 2.70 2.66 2dl6A19 PRO 56 HA 0.07 0.14 0.45 -0.51 4.44 4.58 2dl6A19 PRO 56 HB2 0.04 0.03 -0.01 -0.04 2.28 2.29 2dl6A19 PRO 56 HB3 0.04 0.10 0.12 -0.04 2.02 2.24 2dl6A19 PRO 56 HG2 0.05 -0.04 0.11 -0.04 2.03 2.11 2dl6A19 PRO 56 HG3 0.04 0.11 0.09 -0.04 2.03 2.23 2dl6A19 PRO 56 HD2 0.06 0.04 0.25 -0.04 3.68 3.99 2dl6A19 PRO 56 HD3 0.06 0.28 0.21 -0.04 3.65 4.15 2dl6A19 ARG 57 H 0.07 0.16 -0.09 -0.55 8.46 8.04 2dl6A19 ARG 57 HA 0.05 0.09 0.35 -0.75 4.34 4.08 2dl6A19 ARG 57 HB2 0.08 -0.06 0.06 -0.04 1.90 1.94 2dl6A19 ARG 57 HB3 0.06 0.05 -0.02 -0.04 1.80 1.85 2dl6A19 ARG 57 HG2 0.05 -0.03 0.07 -0.04 1.67 1.72 2dl6A19 ARG 57 HG3 0.04 0.04 0.03 -0.04 1.67 1.74 2dl6A19 ARG 57 HD2 0.04 0.00 0.01 -0.04 3.22 3.23 2dl6A19 ARG 57 HD3 0.04 0.01 0.01 -0.04 3.22 3.23 2dl6A19 PHE 58 H 0.20 0.10 -0.28 -0.55 8.34 7.82 2dl6A19 PHE 58 HA 0.03 0.02 0.33 -0.75 4.62 4.25 2dl6A19 PHE 58 HB2 -0.01 -0.03 0.09 -0.04 3.15 3.17 2dl6A19 PHE 58 HB3 0.02 0.16 0.07 -0.04 3.06 3.27 2dl6A19 PHE 58 HD2 -0.01 0.01 -0.01 -0.04 7.28 7.23 2dl6A19 PHE 58 HE2 0.01 -0.01 -0.02 -0.04 7.38 7.32 2dl6A19 PHE 58 HZ 0.03 -0.03 -0.01 -0.04 7.32 7.26 2dl6A19 LEU 59 H 0.11 0.28 -0.26 -0.55 8.37 7.96 2dl6A19 LEU 59 HA -0.27 -0.02 0.33 -0.75 4.35 3.64 2dl6A19 LEU 59 HB2 0.01 0.17 0.15 -0.04 1.64 1.93 2dl6A19 LEU 59 HB3 -0.03 -0.03 0.02 -0.04 1.64 1.56 2dl6A19 LEU 59 HG 0.12 0.17 0.06 -0.04 1.64 1.95 2dl6A19 LEU 59 HD13 0.05 -0.01 -0.01 -0.04 0.93 0.92 2dl6A19 LEU 59 HD23 0.06 -0.02 -0.01 -0.04 0.89 0.88 2dl6A19 ALA 60 H -0.01 0.50 -0.21 -0.55 8.40 8.14 2dl6A19 ALA 60 HA -0.03 -0.01 0.36 -0.75 4.34 3.91 2dl6A19 ALA 60 HB3 0.02 0.02 0.11 -0.04 1.41 1.52 2dl6A19 TYR 61 H 0.06 0.43 -0.08 -0.55 8.29 8.15 2dl6A19 TYR 61 HA -0.05 -0.03 0.37 -0.75 4.56 4.10 2dl6A19 TYR 61 HB2 -0.02 -0.04 0.14 -0.04 3.06 3.09 2dl6A19 TYR 61 HB3 -0.18 0.28 0.20 -0.04 2.98 3.24 2dl6A19 TYR 61 HD2 -0.10 0.03 -0.02 -0.04 7.15 7.02 2dl6A19 TYR 61 HE2 0.03 -0.00 -0.02 -0.04 6.85 6.81 2dl6A19 MET 62 H -0.19 0.45 -0.27 -0.55 8.47 7.91 2dl6A19 MET 62 HA -0.33 -0.07 0.39 -0.75 4.52 3.76 2dl6A19 MET 62 HB2 -0.18 0.25 0.19 -0.04 2.15 2.37 2dl6A19 MET 62 HB3 -0.16 -0.08 0.05 -0.04 2.03 1.80 2dl6A19 MET 62 HG2 -0.32 -0.09 0.05 -0.04 2.63 2.23 2dl6A19 MET 62 HG3 -0.51 0.11 0.09 -0.04 2.56 2.22 2dl6A19 MET 62 HE3 0.00 -0.04 0.00 -0.04 2.10 2.03 2dl6A19 GLU 63 H -0.13 0.51 -0.07 -0.55 8.60 8.36 2dl6A19 GLU 63 HA -0.09 -0.01 0.39 -0.75 4.29 3.82 2dl6A19 GLU 63 HB2 -0.07 0.26 0.20 -0.04 2.09 2.44 2dl6A19 GLU 63 HB3 -0.06 -0.05 0.02 -0.04 1.99 1.86 2dl6A19 GLU 63 HG2 -0.07 -0.01 0.06 -0.04 2.34 2.27 2dl6A19 GLU 63 HG3 -0.04 -0.03 0.04 -0.04 2.34 2.27 2dl6A19 ASP 64 H -0.18 0.44 -0.33 -0.55 8.40 7.78 2dl6A19 ASP 64 HA -0.09 0.03 0.46 -0.75 4.63 4.27 2dl6A19 ASP 64 HB2 -0.10 -0.02 0.15 -0.04 2.71 2.70 2dl6A19 ASP 64 HB3 -0.28 0.03 0.20 -0.04 2.70 2.60 2dl6A19 ARG 65 H -0.39 0.43 0.08 -0.55 8.46 8.03 2dl6A19 ARG 65 HA -0.08 -0.01 0.43 -0.75 4.34 3.93 2dl6A19 ARG 65 HB2 -0.01 -0.09 0.08 -0.04 1.90 1.84 2dl6A19 ARG 65 HB3 -0.31 -0.01 0.12 -0.04 1.80 1.55 2dl6A19 ARG 65 HG2 -0.42 -0.01 0.15 -0.04 1.67 1.35 2dl6A19 ARG 65 HG3 -0.16 0.20 0.05 -0.04 1.67 1.71 2dl6A19 ARG 65 HD2 -0.06 -0.01 -0.02 -0.04 3.22 3.08 2dl6A19 ARG 65 HD3 -0.00 -0.06 -0.05 -0.04 3.22 3.07 2dl6A19 ARG 66 H -0.14 0.53 -0.36 -0.55 8.46 7.94 2dl6A19 ARG 66 HA -0.06 -0.05 0.32 -0.75 4.34 3.80 2dl6A19 ARG 66 HB2 -0.08 -0.04 0.05 -0.04 1.90 1.79 2dl6A19 ARG 66 HB3 -0.08 0.25 0.15 -0.04 1.80 2.07 2dl6A19 ARG 66 HG2 -0.05 0.06 -0.29 -0.04 1.67 1.34 2dl6A19 ARG 66 HG3 -0.05 -0.06 -0.01 -0.04 1.67 1.51 2dl6A19 ARG 66 HD2 -0.05 -0.04 0.01 -0.04 3.22 3.09 2dl6A19 ARG 66 HD3 -0.05 0.02 -0.05 -0.04 3.22 3.10 2dl6A19 LYS 67 H -0.09 0.38 -0.25 -0.55 8.42 7.91 2dl6A19 LYS 67 HA -0.07 -0.01 0.33 -0.75 4.32 3.82 2dl6A19 LYS 67 HB2 -0.08 0.08 0.19 -0.04 1.87 2.02 2dl6A19 LYS 67 HB3 -0.08 -0.05 0.02 -0.04 1.79 1.64 2dl6A19 LYS 67 HG2 -0.05 -0.07 0.07 -0.04 1.46 1.36 2dl6A19 LYS 67 HG3 -0.07 0.14 0.17 -0.04 1.46 1.66 2dl6A19 LYS 67 HD2 -0.06 0.07 0.17 -0.04 1.69 1.83 2dl6A19 LYS 67 HD3 -0.05 -0.06 0.06 -0.04 1.68 1.58 2dl6A19 LYS 67 HE2 -0.05 0.03 -0.01 -0.04 2.99 2.93 2dl6A19 LYS 67 HE3 -0.04 -0.06 0.00 -0.04 2.99 2.85 2dl6A19 GLN 68 H -0.12 0.15 -0.13 -0.55 8.47 7.82 2dl6A19 GLN 68 HA -0.23 0.03 0.41 -0.75 4.36 3.82 2dl6A19 GLN 68 HB2 -0.23 0.01 0.19 -0.04 2.15 2.08 2dl6A19 GLN 68 HB3 -0.68 -0.04 -0.03 -0.04 2.02 1.23 2dl6A19 GLN 68 HG2 -0.27 -0.05 0.03 -0.04 2.40 2.08 2dl6A19 GLN 68 HG3 -0.35 0.01 0.03 -0.04 2.39 2.04 2dl6A19 GLN 68 HE21 -0.06 -0.05 0.01 -0.04 6.97 6.83 2dl6A19 GLN 68 HE22 -0.07 0.01 0.02 -0.04 7.69 7.61 2dl6A19 LYS 69 H -0.10 0.55 0.03 -0.55 8.42 8.34 2dl6A19 LYS 69 HA -0.00 -0.10 0.28 -0.75 4.32 3.74 2dl6A19 LYS 69 HB2 -0.06 0.26 -0.26 -0.04 1.87 1.77 2dl6A19 LYS 69 HB3 -0.06 0.19 0.24 -0.04 1.79 2.11 2dl6A19 LYS 69 HG2 -0.01 -0.03 -0.05 -0.04 1.46 1.32 2dl6A19 LYS 69 HG3 0.01 -0.09 -0.04 -0.04 1.46 1.31 2dl6A19 LYS 69 HD2 -0.01 -0.09 0.01 -0.04 1.69 1.56 2dl6A19 LYS 69 HD3 -0.02 0.09 0.00 -0.04 1.68 1.71 2dl6A19 LYS 69 HE2 -0.00 -0.04 -0.01 -0.04 2.99 2.89 2dl6A19 LYS 69 HE3 0.00 0.01 -0.05 -0.04 2.99 2.91 2dl6A19 TRP 70 H 0.04 0.02 -0.03 -0.55 7.97 7.45 2dl6A19 TRP 70 HA -0.01 0.04 0.26 -0.75 4.62 4.16 2dl6A19 TRP 70 HB2 -0.01 -0.09 0.09 -0.04 3.23 3.18 2dl6A19 TRP 70 HB3 -0.00 0.00 -0.05 -0.04 3.23 3.14 2dl6A19 TRP 70 HD1 -0.01 -0.02 0.05 -0.04 7.22 7.19 2dl6A19 TRP 70 HE1 -0.00 -0.02 0.02 -0.04 10.20 10.16 2dl6A19 TRP 70 HE3 -0.00 0.04 0.03 -0.04 7.59 7.61 2dl6A19 TRP 70 HZ2 0.00 -0.02 0.00 -0.04 7.44 7.39 2dl6A19 TRP 70 HZ3 0.00 -0.00 0.00 -0.04 7.13 7.09 2dl6A19 TRP 70 HH2 0.00 -0.01 -0.00 -0.04 7.19 7.14 2dl6A19 GLN 71 H 0.19 -0.13 -0.47 -0.55 8.47 7.52 2dl6A19 GLN 71 HA 0.12 -0.06 0.33 -0.75 4.36 3.99 2dl6A19 GLN 71 HB2 0.07 -0.00 -0.03 -0.04 2.15 2.15 2dl6A19 GLN 71 HB3 0.06 0.06 0.09 -0.04 2.02 2.19 2dl6A19 GLN 71 HG2 0.10 -0.08 0.01 -0.04 2.40 2.39 2dl6A19 GLN 71 HG3 0.07 -0.00 0.01 -0.04 2.39 2.43 2dl6A19 GLN 71 HE21 0.05 -0.03 -0.00 -0.04 6.97 6.94 2dl6A19 GLN 71 HE22 0.04 -0.02 0.02 -0.04 7.69 7.69 2dl6A19 ARG 72 H 0.06 -0.02 0.18 -0.55 8.46 8.12 2dl6A19 ARG 72 HA 0.03 0.21 0.70 -0.75 4.34 4.54 2dl6A19 ARG 72 HB2 0.03 0.01 0.10 -0.04 1.90 2.00 2dl6A19 ARG 72 HB3 0.04 -0.02 0.12 -0.04 1.80 1.91 2dl6A19 ARG 72 HG2 0.03 -0.03 0.03 -0.04 1.67 1.66 2dl6A19 ARG 72 HG3 0.04 -0.05 0.11 -0.04 1.67 1.72 2dl6A19 ARG 72 HD2 0.02 0.03 -0.63 -0.04 3.22 2.60 2dl6A19 ARG 72 HD3 0.02 0.01 -0.15 -0.04 3.22 3.06 2dl6A19 CYS 73 H 0.01 0.26 0.23 -0.55 8.50 8.46 2dl6A19 CYS 73 HA 0.01 0.03 0.52 -0.75 4.58 4.39 2dl6A19 CYS 73 HB2 0.00 -0.05 0.10 -0.04 2.97 2.98 2dl6A19 CYS 73 HB3 0.01 0.13 -0.21 -0.04 2.97 2.86 2dl6A19 LYS 74 H 0.00 0.12 0.15 -0.55 8.42 8.14 2dl6A19 LYS 74 HA 0.00 0.08 0.70 -0.75 4.32 4.35 2dl6A19 LYS 74 HB2 0.00 0.05 0.05 -0.04 1.87 1.93 2dl6A19 LYS 74 HB3 0.00 -0.03 0.09 -0.04 1.79 1.82 2dl6A19 LYS 74 HG2 0.00 -0.03 0.18 -0.04 1.46 1.56 2dl6A19 LYS 74 HG3 -0.00 0.02 -0.07 -0.04 1.46 1.37 2dl6A19 LYS 74 HD2 0.00 0.00 0.00 -0.04 1.69 1.66 2dl6A19 LYS 74 HD3 0.00 -0.01 0.04 -0.04 1.68 1.67 2dl6A19 LYS 74 HE2 0.00 0.01 0.01 -0.04 2.99 2.97 2dl6A19 LYS 74 HE3 0.00 -0.01 0.01 -0.04 2.99 2.96 2dl6A19 LYS 75 H -0.00 0.15 0.23 -0.55 8.42 8.24 2dl6A19 LYS 75 HA -0.01 0.19 0.91 -0.75 4.32 4.66 2dl6A19 LYS 75 HB2 -0.01 -0.00 0.04 -0.04 1.87 1.86 2dl6A19 LYS 75 HB3 -0.01 -0.02 0.13 -0.04 1.79 1.85 2dl6A19 LYS 75 HG2 -0.02 0.04 -0.08 -0.04 1.46 1.35 2dl6A19 LYS 75 HG3 -0.01 -0.02 -0.52 -0.04 1.46 0.86 2dl6A19 LYS 75 HD2 -0.02 0.06 -0.03 -0.04 1.69 1.66 2dl6A19 LYS 75 HD3 -0.01 -0.05 0.01 -0.04 1.68 1.59 2dl6A19 LYS 75 HE2 -0.02 -0.01 0.01 -0.04 2.99 2.93 2dl6A19 LYS 75 HE3 -0.03 0.05 -0.00 -0.04 2.99 2.96 2dl6A19 ASN 76 H -0.01 0.12 0.15 -0.55 8.53 8.24 2dl6A19 ASN 76 HA -0.01 0.10 0.65 -0.75 4.76 4.75 2dl6A19 ASN 76 HB2 -0.01 -0.00 0.09 -0.04 2.88 2.91 2dl6A19 ASN 76 HB3 -0.01 -0.00 0.07 -0.04 2.79 2.81 2dl6A19 ASN 76 HD21 -0.01 -0.07 -0.06 -0.04 7.03 6.85 2dl6A19 ASN 76 HD22 -0.01 0.03 0.04 -0.04 7.74 7.76 2dl6A19 ASN 77 H -0.01 0.10 0.19 -0.55 8.53 8.27 2dl6A19 ASN 77 HA -0.01 0.17 0.84 -0.75 4.76 5.01 2dl6A19 ASN 77 HB2 -0.00 0.08 0.10 -0.04 2.88 3.01 2dl6A19 ASN 77 HB3 -0.00 0.02 0.06 -0.04 2.79 2.83 2dl6A19 ASN 77 HD21 -0.00 -0.02 -0.03 -0.04 7.03 6.93 2dl6A19 ASN 77 HD22 -0.00 0.09 -0.21 -0.04 7.74 7.58 2dl6A19 SER 78 H -0.01 0.14 0.19 -0.55 8.46 8.23 2dl6A19 SER 78 HA -0.01 0.22 0.90 -0.75 4.49 4.85 2dl6A19 SER 78 HB2 -0.01 0.00 0.04 -0.04 3.95 3.95 2dl6A19 SER 78 HB3 -0.01 -0.05 0.06 -0.04 3.93 3.89 2dl6A19 GLY 79 H -0.01 0.17 0.03 -0.55 8.43 8.08 2dl6A19 GLY 79 HA2 -0.00 0.15 0.71 -0.51 4.01 4.36 2dl6A19 GLY 79 HA3 -0.00 0.09 0.35 -0.51 4.01 3.94 2dl6A19 PRO 80 HA -0.00 0.09 0.40 -0.51 4.44 4.41 2dl6A19 PRO 80 HB2 -0.00 0.03 0.09 -0.04 2.28 2.36 2dl6A19 PRO 80 HB3 -0.00 0.02 0.11 -0.04 2.02 2.10 2dl6A19 PRO 80 HG2 -0.00 0.04 -0.02 -0.04 2.03 2.01 2dl6A19 PRO 80 HG3 -0.00 0.04 0.03 -0.04 2.03 2.06 2dl6A19 PRO 80 HD2 -0.00 0.15 0.16 -0.04 3.68 3.94 2dl6A19 PRO 80 HD3 -0.00 0.10 0.01 -0.04 3.65 3.71 2dl6A19 SER 81 H -0.00 0.04 -0.83 -0.55 8.46 7.13 2dl6A19 SER 81 HA -0.00 0.17 0.91 -0.75 4.49 4.81 2dl6A19 SER 81 HB2 -0.00 -0.02 -0.15 -0.04 3.95 3.75 2dl6A19 SER 81 HB3 -0.00 -0.01 -0.04 -0.04 3.93 3.83 2dl6A19 SER 82 H -0.00 0.19 0.09 -0.55 8.46 8.20 2dl6A19 SER 82 HA -0.00 0.18 0.94 -0.75 4.49 4.86 2dl6A19 SER 82 HB2 -0.00 0.05 -0.03 -0.04 3.95 3.93 2dl6A19 SER 82 HB3 -0.00 -0.02 0.12 -0.04 3.93 3.98 2dl6A19 GLY 83 H -0.00 0.25 0.03 -0.55 8.43 8.16 2dl6A19 GLY 83 HA2 -0.00 0.25 0.69 -0.51 4.01 4.44 2dl6A19 GLY 83 HA3 -0.00 0.06 0.11 -0.51 4.01 3.67