============================================================================= 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 9.730 -4.142 -18.003 -99.200 -91.000 TRP 45 1.040 -6.605 -6.482 -8.864 -99.200 -91.000 TRP6 45 1.020 -7.218 -7.316 -10.984 -99.200 -91.000 HIS 49 0.900 -7.736 -9.349 -7.155 -99.200 -91.000 PHE 52 1.000 -11.156 -8.911 -14.586 -99.200 -91.000 PHE 58 1.000 -3.066 1.343 -21.798 -99.200 -91.000 TYR 61 0.840 0.323 5.223 -26.338 -99.200 -91.000 TRP 70 1.040 9.832 15.823 -29.053 -99.200 -91.000 TRP6 70 1.020 11.533 17.414 -28.672 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2dl6A6 GLY 1 HA2 0.00 -0.05 0.13 -0.51 4.01 3.59 2dl6A6 GLY 1 HA3 0.00 -0.06 0.21 -0.51 4.01 3.65 2dl6A6 SER 2 H 0.01 0.07 0.09 -0.55 8.46 8.08 2dl6A6 SER 2 HA 0.01 0.17 0.86 -0.75 4.49 4.77 2dl6A6 SER 2 HB2 0.01 0.02 0.06 -0.04 3.95 4.00 2dl6A6 SER 2 HB3 0.01 -0.03 0.14 -0.04 3.93 4.01 2dl6A6 SER 3 H 0.01 0.06 0.15 -0.55 8.46 8.14 2dl6A6 SER 3 HA 0.01 0.04 0.42 -0.75 4.49 4.21 2dl6A6 SER 3 HB2 0.01 -0.02 0.14 -0.04 3.95 4.04 2dl6A6 SER 3 HB3 0.01 0.01 0.09 -0.04 3.93 4.00 2dl6A6 GLY 4 H 0.01 0.04 0.13 -0.55 8.43 8.06 2dl6A6 GLY 4 HA2 0.01 0.20 0.71 -0.51 4.01 4.42 2dl6A6 GLY 4 HA3 0.01 0.00 0.38 -0.51 4.01 3.90 2dl6A6 SER 5 H 0.01 0.20 0.19 -0.55 8.46 8.32 2dl6A6 SER 5 HA 0.02 0.17 0.78 -0.75 4.49 4.70 2dl6A6 SER 5 HB2 0.01 0.03 -0.19 -0.04 3.95 3.76 2dl6A6 SER 5 HB3 0.01 -0.01 -0.06 -0.04 3.93 3.83 2dl6A6 SER 6 H 0.02 0.24 0.16 -0.55 8.46 8.34 2dl6A6 SER 6 HA 0.01 0.13 0.83 -0.75 4.49 4.71 2dl6A6 SER 6 HB2 0.02 0.02 -0.00 -0.04 3.95 3.94 2dl6A6 SER 6 HB3 0.01 0.02 0.09 -0.04 3.93 4.01 2dl6A6 GLY 7 H 0.01 0.09 0.14 -0.55 8.43 8.12 2dl6A6 GLY 7 HA2 0.01 0.06 0.43 -0.51 4.01 3.99 2dl6A6 GLY 7 HA3 0.01 0.02 0.32 -0.51 4.01 3.85 2dl6A6 GLU 8 H 0.01 0.19 0.20 -0.55 8.60 8.45 2dl6A6 GLU 8 HA 0.01 0.14 0.73 -0.75 4.29 4.42 2dl6A6 GLU 8 HB2 0.03 0.03 0.01 -0.04 2.09 2.13 2dl6A6 GLU 8 HB3 0.03 0.04 -0.15 -0.04 1.99 1.87 2dl6A6 GLU 8 HG2 0.02 0.03 -0.08 -0.04 2.34 2.27 2dl6A6 GLU 8 HG3 0.04 0.00 -0.04 -0.04 2.34 2.30 2dl6A6 PRO 9 HA -0.00 0.02 0.43 -0.51 4.44 4.38 2dl6A6 PRO 9 HB2 0.02 0.11 -0.03 -0.04 2.28 2.34 2dl6A6 PRO 9 HB3 -0.00 0.00 0.06 -0.04 2.02 2.04 2dl6A6 PRO 9 HG2 0.02 0.12 0.00 -0.04 2.03 2.13 2dl6A6 PRO 9 HG3 -0.03 -0.04 0.01 -0.04 2.03 1.94 2dl6A6 PRO 9 HD2 0.01 0.10 0.10 -0.04 3.68 3.85 2dl6A6 PRO 9 HD3 -0.01 0.11 0.13 -0.04 3.65 3.84 2dl6A6 ASN 10 H -0.01 0.03 0.17 -0.55 8.53 8.17 2dl6A6 ASN 10 HA -0.03 0.17 0.62 -0.75 4.76 4.77 2dl6A6 ASN 10 HB2 -0.14 -0.09 0.18 -0.04 2.88 2.78 2dl6A6 ASN 10 HB3 -0.17 0.02 0.03 -0.04 2.79 2.62 2dl6A6 ASN 10 HD21 -0.04 0.03 0.02 -0.04 7.03 7.00 2dl6A6 ASN 10 HD22 -0.03 0.00 -0.00 -0.04 7.74 7.67 2dl6A6 HIS 11 H 0.01 -0.03 0.09 -0.55 8.41 7.93 2dl6A6 HIS 11 HA 0.03 0.15 0.59 -0.75 4.63 4.65 2dl6A6 HIS 11 HB2 0.01 -0.04 0.09 -0.04 3.26 3.28 2dl6A6 HIS 11 HB3 0.01 0.09 0.13 -0.04 3.20 3.39 2dl6A6 HIS 11 HD2 0.02 0.03 0.02 -0.04 6.97 7.00 2dl6A6 HIS 11 HE1 0.01 0.00 -0.00 -0.04 7.75 7.72 2dl6A6 LEU 12 H 0.15 0.16 0.16 -0.55 8.37 8.29 2dl6A6 LEU 12 HA 0.08 0.24 0.83 -0.75 4.35 4.74 2dl6A6 LEU 12 HB2 0.10 0.02 0.01 -0.04 1.64 1.73 2dl6A6 LEU 12 HB3 0.12 -0.22 0.12 -0.04 1.64 1.62 2dl6A6 LEU 12 HG 0.14 0.11 -0.05 -0.04 1.64 1.80 2dl6A6 LEU 12 HD13 0.11 0.03 -0.22 -0.04 0.93 0.80 2dl6A6 LEU 12 HD23 0.26 -0.00 -0.04 -0.04 0.89 1.08 2dl6A6 ASP 13 H 0.06 0.16 0.13 -0.55 8.40 8.21 2dl6A6 ASP 13 HA 0.01 0.25 0.90 -0.75 4.63 5.04 2dl6A6 ASP 13 HB2 -0.01 0.03 -0.03 -0.04 2.71 2.65 2dl6A6 ASP 13 HB3 0.01 -0.01 0.06 -0.04 2.70 2.72 2dl6A6 VAL 14 H 0.08 -0.02 -0.11 -0.55 8.24 7.64 2dl6A6 VAL 14 HA 0.08 0.10 0.51 -0.75 4.13 4.08 2dl6A6 VAL 14 HB 0.07 0.02 0.11 -0.04 2.12 2.27 2dl6A6 VAL 14 HG13 0.25 0.00 0.02 -0.04 0.97 1.20 2dl6A6 VAL 14 HG23 0.06 0.00 -0.15 -0.04 0.95 0.81 2dl6A6 ASP 15 H 0.03 0.12 0.20 -0.55 8.40 8.20 2dl6A6 ASP 15 HA 0.00 0.28 0.92 -0.75 4.63 5.08 2dl6A6 ASP 15 HB2 0.00 -0.07 0.14 -0.04 2.71 2.74 2dl6A6 ASP 15 HB3 -0.00 -0.06 0.13 -0.04 2.70 2.72 2dl6A6 LEU 16 H -0.01 0.22 0.14 -0.55 8.37 8.18 2dl6A6 LEU 16 HA -0.01 -0.03 0.33 -0.75 4.35 3.88 2dl6A6 LEU 16 HB2 -0.01 0.00 0.09 -0.04 1.64 1.68 2dl6A6 LEU 16 HB3 -0.01 -0.00 0.07 -0.04 1.64 1.66 2dl6A6 LEU 16 HG -0.01 -0.01 0.14 -0.04 1.64 1.72 2dl6A6 LEU 16 HD13 -0.01 0.02 0.03 -0.04 0.93 0.94 2dl6A6 LEU 16 HD23 -0.00 0.01 0.01 -0.04 0.89 0.86 2dl6A6 GLU 17 H -0.01 -0.01 -0.31 -0.55 8.60 7.73 2dl6A6 GLU 17 HA -0.03 0.10 0.46 -0.75 4.29 4.06 2dl6A6 GLU 17 HB2 -0.01 -0.06 0.05 -0.04 2.09 2.02 2dl6A6 GLU 17 HB3 -0.02 0.05 -0.03 -0.04 1.99 1.95 2dl6A6 GLU 17 HG2 -0.02 0.05 0.00 -0.04 2.34 2.33 2dl6A6 GLU 17 HG3 -0.01 -0.08 0.00 -0.04 2.34 2.21 2dl6A6 THR 18 H -0.01 -0.11 -0.18 -0.55 8.28 7.43 2dl6A6 THR 18 HA -0.02 -0.03 0.42 -0.75 4.39 4.00 2dl6A6 THR 18 HB 0.02 0.02 0.23 -0.04 4.32 4.55 2dl6A6 THR 18 HG23 0.05 0.03 0.06 -0.04 1.22 1.33 2dl6A6 ARG 19 H -0.05 -0.01 0.22 -0.55 8.46 8.06 2dl6A6 ARG 19 HA -0.13 0.20 0.62 -0.75 4.34 4.27 2dl6A6 ARG 19 HB2 -0.12 -0.19 0.04 -0.04 1.90 1.59 2dl6A6 ARG 19 HB3 -0.17 0.18 0.03 -0.04 1.80 1.79 2dl6A6 ARG 19 HG2 -0.08 -0.11 0.09 -0.04 1.67 1.54 2dl6A6 ARG 19 HG3 -0.09 -0.09 -0.04 -0.04 1.67 1.42 2dl6A6 ARG 19 HD2 -0.14 0.42 0.04 -0.04 3.22 3.50 2dl6A6 ARG 19 HD3 -0.13 0.02 -0.14 -0.04 3.22 2.92 2dl6A6 ILE 20 H -0.24 0.57 0.02 -0.55 8.25 8.04 2dl6A6 ILE 20 HA -0.40 0.15 0.86 -0.75 4.18 4.03 2dl6A6 ILE 20 HB -0.23 -0.01 -0.10 -0.04 1.89 1.51 2dl6A6 ILE 20 HG12 -0.13 -0.04 -0.54 -0.04 1.49 0.74 2dl6A6 ILE 20 HG13 -0.09 -0.05 -0.20 -0.04 1.21 0.84 2dl6A6 ILE 20 HG23 -0.19 0.03 -0.17 -0.04 0.93 0.56 2dl6A6 ILE 20 HD13 -0.11 0.02 -0.10 -0.04 0.88 0.64 2dl6A6 PRO 21 HA -0.21 0.38 0.59 -0.51 4.44 4.69 2dl6A6 PRO 21 HB2 -0.12 -0.05 0.01 -0.04 2.28 2.08 2dl6A6 PRO 21 HB3 -0.16 0.01 0.14 -0.04 2.02 1.97 2dl6A6 PRO 21 HG2 -0.48 -0.04 0.14 -0.04 2.03 1.60 2dl6A6 PRO 21 HG3 -0.43 0.02 0.08 -0.04 2.03 1.67 2dl6A6 PRO 21 HD2 -0.97 0.10 0.22 -0.04 3.68 2.99 2dl6A6 PRO 21 HD3 -0.54 0.14 0.04 -0.04 3.65 3.25 2dl6A6 VAL 22 H -0.12 0.32 0.33 -0.55 8.24 8.22 2dl6A6 VAL 22 HA 0.03 0.11 0.75 -0.75 4.13 4.26 2dl6A6 VAL 22 HB 0.20 -0.11 -0.25 -0.04 2.12 1.93 2dl6A6 VAL 22 HG13 -0.10 0.04 -0.42 -0.04 0.97 0.45 2dl6A6 VAL 22 HG23 -0.34 -0.02 0.02 -0.04 0.95 0.57 2dl6A6 ILE 23 H 0.13 0.76 0.23 -0.55 8.25 8.82 2dl6A6 ILE 23 HA 0.18 0.15 0.90 -0.75 4.18 4.66 2dl6A6 ILE 23 HB 0.07 -0.11 -0.01 -0.04 1.89 1.80 2dl6A6 ILE 23 HG12 0.05 0.28 -0.27 -0.04 1.49 1.51 2dl6A6 ILE 23 HG13 0.07 -0.07 -0.32 -0.04 1.21 0.85 2dl6A6 ILE 23 HG23 0.07 0.03 0.09 -0.04 0.93 1.09 2dl6A6 ILE 23 HD13 0.04 -0.01 -0.05 -0.04 0.88 0.82 2dl6A6 ASN 24 H 0.26 0.72 0.24 -0.55 8.53 9.20 2dl6A6 ASN 24 HA -0.45 0.12 0.47 -0.75 4.76 4.15 2dl6A6 ASN 24 HB2 -0.36 0.22 0.24 -0.04 2.88 2.95 2dl6A6 ASN 24 HB3 -0.18 -0.51 0.15 -0.04 2.79 2.20 2dl6A6 ASN 24 HD21 -2.60 0.00 -0.13 -0.04 7.03 4.26 2dl6A6 ASN 24 HD22 -0.87 0.00 -0.07 -0.04 7.74 6.76 2dl6A6 LYS 25 H -0.23 0.24 0.31 -0.55 8.42 8.19 2dl6A6 LYS 25 HA -0.04 0.25 0.86 -0.75 4.32 4.64 2dl6A6 LYS 25 HB2 -0.07 0.01 0.11 -0.04 1.87 1.88 2dl6A6 LYS 25 HB3 -0.03 0.00 0.02 -0.04 1.79 1.74 2dl6A6 LYS 25 HG2 -0.00 -0.01 -0.06 -0.04 1.46 1.34 2dl6A6 LYS 25 HG3 -0.01 0.09 -0.19 -0.04 1.46 1.32 2dl6A6 LYS 25 HD2 0.03 -0.01 -0.41 -0.04 1.69 1.26 2dl6A6 LYS 25 HD3 -0.08 0.05 0.04 -0.04 1.68 1.65 2dl6A6 LYS 25 HE2 -0.00 0.10 -0.37 -0.04 2.99 2.68 2dl6A6 LYS 25 HE3 -0.02 -0.10 -0.05 -0.04 2.99 2.77 2dl6A6 VAL 26 H -0.15 0.03 0.19 -0.55 8.24 7.76 2dl6A6 VAL 26 HA -0.05 0.14 0.44 -0.75 4.13 3.91 2dl6A6 VAL 26 HB -0.11 -0.14 0.18 -0.04 2.12 2.01 2dl6A6 VAL 26 HG13 -0.04 0.01 -0.04 -0.04 0.97 0.86 2dl6A6 VAL 26 HG23 -0.09 0.03 0.10 -0.04 0.95 0.95 2dl6A6 ASP 27 H -0.10 -0.08 -0.02 -0.55 8.40 7.65 2dl6A6 ASP 27 HA -0.02 0.25 0.73 -0.75 4.63 4.83 2dl6A6 ASP 27 HB2 -0.03 -0.02 0.04 -0.04 2.71 2.66 2dl6A6 ASP 27 HB3 -0.02 -0.10 -0.02 -0.04 2.70 2.52 2dl6A6 GLY 28 H -0.07 -0.20 -0.19 -0.55 8.43 7.43 2dl6A6 GLY 28 HA2 -0.01 0.37 0.07 -0.51 4.01 3.93 2dl6A6 GLY 28 HA3 0.00 0.24 0.70 -0.51 4.01 4.44 2dl6A6 THR 29 H 0.02 -0.11 0.08 -0.55 8.28 7.72 2dl6A6 THR 29 HA 0.06 0.21 0.82 -0.75 4.39 4.72 2dl6A6 THR 29 HB 0.16 -0.07 0.09 -0.04 4.32 4.45 2dl6A6 THR 29 HG23 0.11 0.01 -0.10 -0.04 1.22 1.19 2dl6A6 LEU 30 H 0.07 0.18 0.18 -0.55 8.37 8.26 2dl6A6 LEU 30 HA 0.12 0.27 0.94 -0.75 4.35 4.93 2dl6A6 LEU 30 HB2 0.05 0.03 0.01 -0.04 1.64 1.69 2dl6A6 LEU 30 HB3 0.03 -0.02 0.10 -0.04 1.64 1.71 2dl6A6 LEU 30 HG -0.00 0.04 -0.33 -0.04 1.64 1.31 2dl6A6 LEU 30 HD13 0.04 0.01 -0.28 -0.04 0.93 0.66 2dl6A6 LEU 30 HD23 0.02 -0.01 -0.08 -0.04 0.89 0.78 2dl6A6 LEU 31 H 0.00 0.62 0.35 -0.55 8.37 8.79 2dl6A6 LEU 31 HA -0.06 0.11 0.82 -0.75 4.35 4.47 2dl6A6 LEU 31 HB2 -0.28 -0.02 0.20 -0.04 1.64 1.50 2dl6A6 LEU 31 HB3 -0.25 0.05 -0.25 -0.04 1.64 1.14 2dl6A6 LEU 31 HG -0.07 -0.02 -0.15 -0.04 1.64 1.35 2dl6A6 LEU 31 HD13 -0.79 0.02 -0.03 -0.04 0.93 0.10 2dl6A6 LEU 31 HD23 -0.06 0.02 -0.09 -0.04 0.89 0.72 2dl6A6 VAL 32 H -0.07 0.22 0.15 -0.55 8.24 7.98 2dl6A6 VAL 32 HA -0.12 0.21 0.78 -0.75 4.13 4.25 2dl6A6 VAL 32 HB -0.05 -0.05 0.07 -0.04 2.12 2.05 2dl6A6 VAL 32 HG13 -0.04 -0.00 -0.32 -0.04 0.97 0.57 2dl6A6 VAL 32 HG23 -0.03 0.01 -0.09 -0.04 0.95 0.80 2dl6A6 GLY 33 H -0.08 0.13 0.08 -0.55 8.43 8.02 2dl6A6 GLY 33 HA2 -0.06 0.06 0.33 -0.51 4.01 3.83 2dl6A6 GLY 33 HA3 -0.06 -0.02 0.43 -0.51 4.01 3.85 2dl6A6 GLU 34 H -0.06 0.06 0.23 -0.55 8.60 8.28 2dl6A6 GLU 34 HA -0.09 0.15 0.46 -0.75 4.29 4.05 2dl6A6 GLU 34 HB2 -0.05 -0.08 0.21 -0.04 2.09 2.12 2dl6A6 GLU 34 HB3 -0.06 0.06 -0.01 -0.04 1.99 1.94 2dl6A6 GLU 34 HG2 -0.05 0.05 0.04 -0.04 2.34 2.34 2dl6A6 GLU 34 HG3 -0.04 -0.06 0.08 -0.04 2.34 2.28 2dl6A6 ASP 35 H -0.07 0.03 0.07 -0.55 8.40 7.88 2dl6A6 ASP 35 HA -0.09 -0.01 0.29 -0.75 4.63 4.08 2dl6A6 ASP 35 HB2 -0.09 -0.01 0.09 -0.04 2.71 2.66 2dl6A6 ASP 35 HB3 -0.07 -0.01 0.05 -0.04 2.70 2.63 2dl6A6 ALA 36 H -0.17 0.06 -1.10 -0.55 8.40 6.65 2dl6A6 ALA 36 HA -0.43 0.03 0.47 -0.75 4.34 3.65 2dl6A6 ALA 36 HB3 -0.26 0.02 -0.35 -0.04 1.41 0.77 2dl6A6 PRO 37 HA -0.41 0.09 0.36 -0.51 4.44 3.98 2dl6A6 PRO 37 HB2 -0.57 0.00 -0.02 -0.04 2.28 1.66 2dl6A6 PRO 37 HB3 -1.33 0.02 0.07 -0.04 2.02 0.75 2dl6A6 PRO 37 HG2 -0.74 0.03 -0.08 -0.04 2.03 1.20 2dl6A6 PRO 37 HG3 -2.33 0.02 0.01 -0.04 2.03 -0.31 2dl6A6 PRO 37 HD2 -0.70 0.17 0.18 -0.04 3.68 3.30 2dl6A6 PRO 37 HD3 -1.16 0.16 0.20 -0.04 3.65 2.80 2dl6A6 ARG 38 H -0.21 0.07 0.06 -0.55 8.46 7.83 2dl6A6 ARG 38 HA -0.14 0.30 0.89 -0.75 4.34 4.63 2dl6A6 ARG 38 HB2 -0.07 -0.27 0.06 -0.04 1.90 1.58 2dl6A6 ARG 38 HB3 -0.06 0.37 0.13 -0.04 1.80 2.20 2dl6A6 ARG 38 HG2 -0.11 0.17 -0.24 -0.04 1.67 1.44 2dl6A6 ARG 38 HG3 -0.09 -0.07 -0.04 -0.04 1.67 1.43 2dl6A6 ARG 38 HD2 -0.04 -0.11 0.02 -0.04 3.22 3.05 2dl6A6 ARG 38 HD3 -0.05 0.23 0.07 -0.04 3.22 3.42 2dl6A6 ARG 39 H -0.07 0.64 0.09 -0.55 8.46 8.57 2dl6A6 ARG 39 HA -0.04 0.05 0.26 -0.75 4.34 3.86 2dl6A6 ARG 39 HB2 -0.02 0.13 -0.06 -0.04 1.90 1.91 2dl6A6 ARG 39 HB3 -0.01 -0.05 -0.17 -0.04 1.80 1.52 2dl6A6 ARG 39 HG2 0.02 -0.00 -0.27 -0.04 1.67 1.37 2dl6A6 ARG 39 HG3 0.01 -0.03 -0.27 -0.04 1.67 1.34 2dl6A6 ARG 39 HD2 0.02 -0.02 -0.00 -0.04 3.22 3.18 2dl6A6 ARG 39 HD3 0.01 0.04 -0.08 -0.04 3.22 3.15 2dl6A6 ALA 40 H -0.02 0.30 -0.15 -0.55 8.40 7.98 2dl6A6 ALA 40 HA 0.01 0.08 0.41 -0.75 4.34 4.08 2dl6A6 ALA 40 HB3 -0.00 0.05 0.07 -0.04 1.41 1.49 2dl6A6 GLU 41 H -0.01 0.14 -0.14 -0.55 8.60 8.05 2dl6A6 GLU 41 HA 0.06 0.07 0.53 -0.75 4.29 4.20 2dl6A6 GLU 41 HB2 0.10 -0.00 0.14 -0.04 2.09 2.29 2dl6A6 GLU 41 HB3 0.03 0.01 0.08 -0.04 1.99 2.06 2dl6A6 GLU 41 HG2 -0.04 -0.02 0.06 -0.04 2.34 2.30 2dl6A6 GLU 41 HG3 -0.04 0.09 -0.18 -0.04 2.34 2.17 2dl6A6 LEU 42 H 0.02 0.26 -1.19 -0.55 8.37 6.91 2dl6A6 LEU 42 HA 0.05 0.03 0.34 -0.75 4.35 4.01 2dl6A6 LEU 42 HB2 -0.02 0.01 0.06 -0.04 1.64 1.65 2dl6A6 LEU 42 HB3 0.04 0.08 0.09 -0.04 1.64 1.81 2dl6A6 LEU 42 HG 0.09 -0.04 -0.15 -0.04 1.64 1.50 2dl6A6 LEU 42 HD13 -0.07 -0.01 -0.13 -0.04 0.93 0.67 2dl6A6 LEU 42 HD23 0.03 -0.01 -0.07 -0.04 0.89 0.79 2dl6A6 GLU 43 H 0.08 0.29 -0.14 -0.55 8.60 8.29 2dl6A6 GLU 43 HA 0.10 0.13 0.42 -0.75 4.29 4.19 2dl6A6 GLU 43 HB2 0.06 0.06 0.10 -0.04 2.09 2.27 2dl6A6 GLU 43 HB3 0.06 -0.03 0.17 -0.04 1.99 2.15 2dl6A6 GLU 43 HG2 0.04 0.00 -0.03 -0.04 2.34 2.32 2dl6A6 GLU 43 HG3 0.05 0.01 -0.37 -0.04 2.34 1.99 2dl6A6 MET 44 H 0.09 0.14 -0.04 -0.55 8.47 8.12 2dl6A6 MET 44 HA 0.05 0.06 0.32 -0.75 4.52 4.20 2dl6A6 MET 44 HB2 0.07 0.02 0.06 -0.04 2.15 2.26 2dl6A6 MET 44 HB3 0.06 -0.01 0.11 -0.04 2.03 2.16 2dl6A6 MET 44 HG2 0.09 -0.03 0.04 -0.04 2.63 2.69 2dl6A6 MET 44 HG3 0.15 0.00 0.03 -0.04 2.56 2.70 2dl6A6 MET 44 HE3 0.10 -0.01 -0.02 -0.04 2.10 2.12 2dl6A6 TRP 45 H 0.30 0.25 -0.78 -0.55 7.97 7.20 2dl6A6 TRP 45 HA 0.28 0.03 0.52 -0.75 4.62 4.70 2dl6A6 TRP 45 HB2 0.06 0.13 0.11 -0.04 3.23 3.49 2dl6A6 TRP 45 HB3 0.05 0.08 0.11 -0.04 3.23 3.44 2dl6A6 TRP 45 HD1 -0.05 -0.03 0.00 -0.04 7.22 7.10 2dl6A6 TRP 45 HE1 -0.56 0.00 -0.00 -0.04 10.20 9.60 2dl6A6 TRP 45 HE3 0.05 0.07 -0.28 -0.04 7.59 7.40 2dl6A6 TRP 45 HZ2 -0.42 -0.01 0.01 -0.04 7.44 6.98 2dl6A6 TRP 45 HZ3 0.05 -0.03 -0.08 -0.04 7.13 7.03 2dl6A6 TRP 45 HH2 -0.73 -0.08 -0.02 -0.04 7.19 6.32 2dl6A6 LEU 46 H 0.37 0.65 0.01 -0.55 8.37 8.85 2dl6A6 LEU 46 HA 0.21 0.01 0.12 -0.75 4.35 3.93 2dl6A6 LEU 46 HB2 0.17 0.12 0.22 -0.04 1.64 2.12 2dl6A6 LEU 46 HB3 0.12 -0.05 0.02 -0.04 1.64 1.70 2dl6A6 LEU 46 HG 0.37 0.03 0.03 -0.04 1.64 2.04 2dl6A6 LEU 46 HD13 0.13 -0.03 -0.06 -0.04 0.93 0.93 2dl6A6 LEU 46 HD23 0.28 -0.03 -0.04 -0.04 0.89 1.07 2dl6A6 GLN 47 H 0.03 0.26 -0.86 -0.55 8.47 7.35 2dl6A6 GLN 47 HA -0.03 0.03 0.39 -0.75 4.36 4.00 2dl6A6 GLN 47 HB2 -0.04 0.29 0.11 -0.04 2.15 2.46 2dl6A6 GLN 47 HB3 -0.07 -0.04 -0.03 -0.04 2.02 1.84 2dl6A6 GLN 47 HG2 0.01 0.03 -0.09 -0.04 2.40 2.32 2dl6A6 GLN 47 HG3 0.00 -0.08 -0.05 -0.04 2.39 2.22 2dl6A6 GLN 47 HE21 -0.01 -0.02 -0.02 -0.04 6.97 6.88 2dl6A6 GLN 47 HE22 -0.01 -0.02 -0.02 -0.04 7.69 7.60 2dl6A6 GLY 48 H -0.32 0.28 0.00 -0.55 8.43 7.84 2dl6A6 GLY 48 HA2 -0.24 0.17 0.84 -0.51 4.01 4.27 2dl6A6 GLY 48 HA3 -0.44 -0.04 0.34 -0.51 4.01 3.36 2dl6A6 HIS 49 H -0.49 0.43 -0.13 -0.55 8.41 7.67 2dl6A6 HIS 49 HA -0.43 0.12 0.90 -0.75 4.63 4.46 2dl6A6 HIS 49 HB2 -2.67 0.10 -0.04 -0.04 3.26 0.61 2dl6A6 HIS 49 HB3 -2.14 -0.10 0.14 -0.04 3.20 1.05 2dl6A6 HIS 49 HD2 -0.34 0.01 -0.04 -0.04 6.97 6.55 2dl6A6 HIS 49 HE1 -0.15 -0.03 -0.00 -0.04 7.75 7.52 2dl6A6 PRO 50 HA 0.09 0.06 0.45 -0.51 4.44 4.54 2dl6A6 PRO 50 HB2 0.00 -0.06 0.09 -0.04 2.28 2.27 2dl6A6 PRO 50 HB3 0.01 0.26 0.20 -0.04 2.02 2.45 2dl6A6 PRO 50 HG2 -0.06 -0.08 -0.11 -0.04 2.03 1.74 2dl6A6 PRO 50 HG3 -0.06 0.19 0.03 -0.04 2.03 2.15 2dl6A6 PRO 50 HD2 -0.18 0.20 -0.98 -0.04 3.68 2.67 2dl6A6 PRO 50 HD3 -0.18 0.02 -0.97 -0.04 3.65 2.48 2dl6A6 GLU 51 H -0.01 0.06 -0.89 -0.55 8.60 7.22 2dl6A6 GLU 51 HA -0.04 0.10 0.40 -0.75 4.29 3.99 2dl6A6 GLU 51 HB2 -0.05 0.02 -0.02 -0.04 2.09 2.00 2dl6A6 GLU 51 HB3 -0.15 -0.13 0.15 -0.04 1.99 1.83 2dl6A6 GLU 51 HG2 -0.05 0.03 -0.03 -0.04 2.34 2.25 2dl6A6 GLU 51 HG3 -0.05 0.09 -0.00 -0.04 2.34 2.34 2dl6A6 PHE 52 H 0.30 0.20 -0.66 -0.55 8.34 7.62 2dl6A6 PHE 52 HA 0.10 0.04 0.74 -0.75 4.62 4.75 2dl6A6 PHE 52 HB2 0.44 0.16 -0.05 -0.04 3.15 3.66 2dl6A6 PHE 52 HB3 0.20 -0.12 -0.15 -0.04 3.06 2.95 2dl6A6 PHE 52 HD2 0.16 0.04 -0.23 -0.04 7.28 7.20 2dl6A6 PHE 52 HE2 0.11 0.08 0.01 -0.04 7.38 7.55 2dl6A6 PHE 52 HZ 0.11 -0.02 -0.02 -0.04 7.32 7.35 2dl6A6 ALA 53 H 0.31 0.11 -0.15 -0.55 8.40 8.13 2dl6A6 ALA 53 HA 0.14 0.12 0.68 -0.75 4.34 4.52 2dl6A6 ALA 53 HB3 0.08 0.07 -0.06 -0.04 1.41 1.47 2dl6A6 VAL 54 H 0.10 0.16 0.08 -0.55 8.24 8.03 2dl6A6 VAL 54 HA 0.02 0.17 0.52 -0.75 4.13 4.09 2dl6A6 VAL 54 HB 0.06 -0.00 0.07 -0.04 2.12 2.21 2dl6A6 VAL 54 HG13 0.04 0.02 -0.09 -0.04 0.97 0.90 2dl6A6 VAL 54 HG23 0.04 0.01 0.01 -0.04 0.95 0.97 2dl6A6 ASP 55 H 0.00 0.37 0.20 -0.55 8.40 8.43 2dl6A6 ASP 55 HA 0.07 0.15 0.45 -0.75 4.63 4.55 2dl6A6 ASP 55 HB2 0.03 0.03 0.02 -0.04 2.71 2.75 2dl6A6 ASP 55 HB3 0.08 -0.03 0.12 -0.04 2.70 2.83 2dl6A6 PRO 56 HA 0.08 0.15 0.46 -0.51 4.44 4.62 2dl6A6 PRO 56 HB2 0.05 0.03 0.01 -0.04 2.28 2.33 2dl6A6 PRO 56 HB3 0.05 0.11 0.13 -0.04 2.02 2.27 2dl6A6 PRO 56 HG2 0.05 -0.04 0.12 -0.04 2.03 2.12 2dl6A6 PRO 56 HG3 0.05 0.12 0.10 -0.04 2.03 2.25 2dl6A6 PRO 56 HD2 0.06 0.02 0.26 -0.04 3.68 3.98 2dl6A6 PRO 56 HD3 0.06 0.32 0.23 -0.04 3.65 4.22 2dl6A6 ARG 57 H 0.09 0.16 -0.08 -0.55 8.46 8.07 2dl6A6 ARG 57 HA 0.06 0.12 0.42 -0.75 4.34 4.19 2dl6A6 ARG 57 HB2 0.08 -0.04 0.07 -0.04 1.90 1.97 2dl6A6 ARG 57 HB3 0.07 0.04 -0.05 -0.04 1.80 1.82 2dl6A6 ARG 57 HG2 0.04 0.04 0.03 -0.04 1.67 1.73 2dl6A6 ARG 57 HG3 0.05 0.00 0.04 -0.04 1.67 1.72 2dl6A6 ARG 57 HD2 0.04 -0.00 -0.01 -0.04 3.22 3.21 2dl6A6 ARG 57 HD3 0.03 0.03 0.00 -0.04 3.22 3.25 2dl6A6 PHE 58 H 0.22 0.07 -0.34 -0.55 8.34 7.75 2dl6A6 PHE 58 HA 0.05 0.07 0.41 -0.75 4.62 4.39 2dl6A6 PHE 58 HB2 0.02 -0.04 0.07 -0.04 3.15 3.15 2dl6A6 PHE 58 HB3 0.03 0.15 0.07 -0.04 3.06 3.27 2dl6A6 PHE 58 HD2 0.02 0.03 -0.18 -0.04 7.28 7.11 2dl6A6 PHE 58 HE2 0.02 -0.03 -0.01 -0.04 7.38 7.32 2dl6A6 PHE 58 HZ 0.04 -0.03 0.02 -0.04 7.32 7.32 2dl6A6 LEU 59 H 0.23 0.25 -0.34 -0.55 8.37 7.97 2dl6A6 LEU 59 HA 0.15 0.02 0.43 -0.75 4.35 4.20 2dl6A6 LEU 59 HB2 0.10 0.08 0.17 -0.04 1.64 1.96 2dl6A6 LEU 59 HB3 0.08 0.02 -0.00 -0.04 1.64 1.70 2dl6A6 LEU 59 HG 0.20 0.17 -0.01 -0.04 1.64 1.96 2dl6A6 LEU 59 HD13 0.08 0.01 -0.07 -0.04 0.93 0.91 2dl6A6 LEU 59 HD23 0.20 -0.01 -0.06 -0.04 0.89 0.98 2dl6A6 ALA 60 H 0.07 0.57 -0.04 -0.55 8.40 8.44 2dl6A6 ALA 60 HA 0.01 0.06 0.35 -0.75 4.34 4.01 2dl6A6 ALA 60 HB3 0.03 0.04 0.08 -0.04 1.41 1.52 2dl6A6 TYR 61 H 0.06 0.28 -0.54 -0.55 8.29 7.54 2dl6A6 TYR 61 HA -0.07 -0.02 0.32 -0.75 4.56 4.03 2dl6A6 TYR 61 HB2 -0.17 -0.03 0.11 -0.04 3.06 2.93 2dl6A6 TYR 61 HB3 -0.32 0.35 0.15 -0.04 2.98 3.12 2dl6A6 TYR 61 HD2 -0.27 0.03 0.02 -0.04 7.15 6.89 2dl6A6 TYR 61 HE2 -0.09 -0.02 -0.03 -0.04 6.85 6.67 2dl6A6 MET 62 H -0.25 0.34 -0.04 -0.55 8.47 7.97 2dl6A6 MET 62 HA -0.72 -0.04 0.36 -0.75 4.52 3.37 2dl6A6 MET 62 HB2 -0.11 0.12 0.16 -0.04 2.15 2.28 2dl6A6 MET 62 HB3 -0.15 -0.04 0.02 -0.04 2.03 1.82 2dl6A6 MET 62 HG2 -0.17 0.07 0.18 -0.04 2.63 2.66 2dl6A6 MET 62 HG3 -0.02 0.02 0.12 -0.04 2.56 2.64 2dl6A6 MET 62 HE3 0.09 -0.00 0.01 -0.04 2.10 2.16 2dl6A6 GLU 63 H -0.11 0.30 -0.14 -0.55 8.60 8.11 2dl6A6 GLU 63 HA -0.06 -0.05 0.36 -0.75 4.29 3.78 2dl6A6 GLU 63 HB2 -0.03 -0.00 0.16 -0.04 2.09 2.18 2dl6A6 GLU 63 HB3 -0.03 0.07 0.07 -0.04 1.99 2.07 2dl6A6 GLU 63 HG2 -0.01 0.06 -0.06 -0.04 2.34 2.28 2dl6A6 GLU 63 HG3 -0.02 -0.03 -0.04 -0.04 2.34 2.21 2dl6A6 ASP 64 H -0.09 0.55 -0.21 -0.55 8.40 8.11 2dl6A6 ASP 64 HA -0.02 -0.04 0.43 -0.75 4.63 4.24 2dl6A6 ASP 64 HB2 0.00 0.10 0.22 -0.04 2.71 2.99 2dl6A6 ASP 64 HB3 0.02 -0.09 0.04 -0.04 2.70 2.64 2dl6A6 ARG 65 H -0.23 0.41 0.04 -0.55 8.46 8.13 2dl6A6 ARG 65 HA -0.03 -0.03 0.40 -0.75 4.34 3.93 2dl6A6 ARG 65 HB2 -0.06 -0.05 0.05 -0.04 1.90 1.81 2dl6A6 ARG 65 HB3 -0.17 -0.08 0.08 -0.04 1.80 1.59 2dl6A6 ARG 65 HG2 -0.58 -0.04 0.12 -0.04 1.67 1.13 2dl6A6 ARG 65 HG3 -0.19 0.15 -0.14 -0.04 1.67 1.45 2dl6A6 ARG 65 HD2 -0.08 -0.02 -0.05 -0.04 3.22 3.03 2dl6A6 ARG 65 HD3 -0.28 -0.07 -0.02 -0.04 3.22 2.81 2dl6A6 ARG 66 H -0.12 0.53 -0.33 -0.55 8.46 7.99 2dl6A6 ARG 66 HA -0.04 -0.04 0.37 -0.75 4.34 3.87 2dl6A6 ARG 66 HB2 -0.06 0.16 0.20 -0.04 1.90 2.16 2dl6A6 ARG 66 HB3 -0.03 -0.06 -0.05 -0.04 1.80 1.62 2dl6A6 ARG 66 HG2 -0.10 0.05 -0.15 -0.04 1.67 1.44 2dl6A6 ARG 66 HG3 -0.05 -0.11 -0.14 -0.04 1.67 1.33 2dl6A6 ARG 66 HD2 -0.02 -0.02 -0.04 -0.04 3.22 3.10 2dl6A6 ARG 66 HD3 -0.03 0.05 -0.02 -0.04 3.22 3.18 2dl6A6 LYS 67 H -0.03 0.50 -0.01 -0.55 8.42 8.32 2dl6A6 LYS 67 HA -0.01 -0.08 0.35 -0.75 4.32 3.83 2dl6A6 LYS 67 HB2 -0.01 0.12 0.20 -0.04 1.87 2.14 2dl6A6 LYS 67 HB3 -0.01 -0.09 0.03 -0.04 1.79 1.68 2dl6A6 LYS 67 HG2 -0.01 -0.09 0.06 -0.04 1.46 1.39 2dl6A6 LYS 67 HG3 -0.02 0.23 0.15 -0.04 1.46 1.78 2dl6A6 LYS 67 HD2 -0.01 0.03 0.06 -0.04 1.69 1.73 2dl6A6 LYS 67 HD3 -0.01 -0.07 0.02 -0.04 1.68 1.59 2dl6A6 LYS 67 HE2 -0.00 -0.06 -0.01 -0.04 2.99 2.87 2dl6A6 LYS 67 HE3 -0.01 -0.03 -0.02 -0.04 2.99 2.90 2dl6A6 GLN 68 H -0.01 0.19 -0.15 -0.55 8.47 7.96 2dl6A6 GLN 68 HA -0.00 0.02 0.57 -0.75 4.36 4.20 2dl6A6 GLN 68 HB2 0.00 -0.03 0.09 -0.04 2.15 2.17 2dl6A6 GLN 68 HB3 0.02 0.01 -0.04 -0.04 2.02 1.97 2dl6A6 GLN 68 HG2 -0.00 -0.04 0.12 -0.04 2.40 2.44 2dl6A6 GLN 68 HG3 -0.01 -0.03 0.06 -0.04 2.39 2.37 2dl6A6 GLN 68 HE21 -0.02 -0.00 0.02 -0.04 6.97 6.92 2dl6A6 GLN 68 HE22 -0.01 -0.04 -0.00 -0.04 7.69 7.59 2dl6A6 LYS 69 H 0.01 0.16 0.19 -0.55 8.42 8.23 2dl6A6 LYS 69 HA 0.08 0.13 0.72 -0.75 4.32 4.49 2dl6A6 LYS 69 HB2 0.06 -0.14 0.03 -0.04 1.87 1.79 2dl6A6 LYS 69 HB3 0.03 0.20 -0.22 -0.04 1.79 1.76 2dl6A6 LYS 69 HG2 0.02 0.14 -0.16 -0.04 1.46 1.41 2dl6A6 LYS 69 HG3 0.03 -0.07 -0.17 -0.04 1.46 1.21 2dl6A6 LYS 69 HD2 0.01 0.10 -0.05 -0.04 1.69 1.71 2dl6A6 LYS 69 HD3 -0.00 -0.09 0.10 -0.04 1.68 1.65 2dl6A6 LYS 69 HE2 -0.01 -0.03 0.03 -0.04 2.99 2.95 2dl6A6 LYS 69 HE3 -0.02 0.02 0.02 -0.04 2.99 2.98 2dl6A6 TRP 70 H 0.25 0.10 0.14 -0.55 7.97 7.92 2dl6A6 TRP 70 HA -0.00 0.10 0.56 -0.75 4.62 4.52 2dl6A6 TRP 70 HB2 -0.00 0.01 0.14 -0.04 3.23 3.34 2dl6A6 TRP 70 HB3 -0.00 -0.08 0.14 -0.04 3.23 3.26 2dl6A6 TRP 70 HD1 0.00 0.01 0.01 -0.04 7.22 7.19 2dl6A6 TRP 70 HE1 0.00 -0.01 -0.00 -0.04 10.20 10.15 2dl6A6 TRP 70 HE3 -0.00 -0.00 -0.31 -0.04 7.59 7.24 2dl6A6 TRP 70 HZ2 0.00 -0.01 -0.01 -0.04 7.44 7.38 2dl6A6 TRP 70 HZ3 -0.00 -0.02 -0.05 -0.04 7.13 7.02 2dl6A6 TRP 70 HH2 -0.00 -0.01 -0.02 -0.04 7.19 7.12 2dl6A6 GLN 71 H 0.33 -0.02 0.06 -0.55 8.47 8.29 2dl6A6 GLN 71 HA 0.30 0.02 0.34 -0.75 4.36 4.27 2dl6A6 GLN 71 HB2 0.12 -0.01 0.02 -0.04 2.15 2.24 2dl6A6 GLN 71 HB3 0.11 0.09 0.09 -0.04 2.02 2.26 2dl6A6 GLN 71 HG2 0.19 0.01 0.07 -0.04 2.40 2.63 2dl6A6 GLN 71 HG3 0.26 -0.07 0.08 -0.04 2.39 2.62 2dl6A6 GLN 71 HE21 0.05 -0.03 0.03 -0.04 6.97 6.98 2dl6A6 GLN 71 HE22 0.03 0.01 0.02 -0.04 7.69 7.71 2dl6A6 ARG 72 H 0.06 0.09 0.17 -0.55 8.46 8.23 2dl6A6 ARG 72 HA -0.03 0.22 0.91 -0.75 4.34 4.68 2dl6A6 ARG 72 HB2 -0.03 -0.05 0.08 -0.04 1.90 1.86 2dl6A6 ARG 72 HB3 -0.06 0.05 0.04 -0.04 1.80 1.78 2dl6A6 ARG 72 HG2 -0.01 -0.01 0.02 -0.04 1.67 1.63 2dl6A6 ARG 72 HG3 0.02 -0.08 0.12 -0.04 1.67 1.69 2dl6A6 ARG 72 HD2 0.01 -0.03 -0.61 -0.04 3.22 2.55 2dl6A6 ARG 72 HD3 -0.01 0.14 -0.15 -0.04 3.22 3.16 2dl6A6 CYS 73 H -0.01 0.07 0.17 -0.55 8.50 8.18 2dl6A6 CYS 73 HA 0.01 0.21 0.82 -0.75 4.58 4.87 2dl6A6 CYS 73 HB2 0.00 0.00 0.01 -0.04 2.97 2.95 2dl6A6 CYS 73 HB3 0.00 0.05 -0.03 -0.04 2.97 2.96 2dl6A6 LYS 74 H -0.01 -0.05 0.12 -0.55 8.42 7.93 2dl6A6 LYS 74 HA -0.01 0.03 0.43 -0.75 4.32 4.02 2dl6A6 LYS 74 HB2 -0.02 -0.02 0.15 -0.04 1.87 1.94 2dl6A6 LYS 74 HB3 -0.02 -0.01 0.11 -0.04 1.79 1.83 2dl6A6 LYS 74 HG2 -0.01 0.03 -0.20 -0.04 1.46 1.24 2dl6A6 LYS 74 HG3 -0.01 0.01 0.03 -0.04 1.46 1.45 2dl6A6 LYS 74 HD2 -0.02 -0.00 0.01 -0.04 1.69 1.64 2dl6A6 LYS 74 HD3 -0.02 -0.01 -0.02 -0.04 1.68 1.59 2dl6A6 LYS 74 HE2 -0.01 -0.00 -0.06 -0.04 2.99 2.87 2dl6A6 LYS 74 HE3 -0.01 0.01 -0.02 -0.04 2.99 2.93 2dl6A6 LYS 75 H -0.00 0.17 0.26 -0.55 8.42 8.30 2dl6A6 LYS 75 HA -0.00 0.12 0.85 -0.75 4.32 4.54 2dl6A6 LYS 75 HB2 0.00 0.11 -0.14 -0.04 1.87 1.80 2dl6A6 LYS 75 HB3 0.00 -0.02 0.03 -0.04 1.79 1.77 2dl6A6 LYS 75 HG2 0.00 0.06 0.09 -0.04 1.46 1.57 2dl6A6 LYS 75 HG3 0.01 -0.03 0.06 -0.04 1.46 1.45 2dl6A6 LYS 75 HD2 0.01 -0.05 -0.01 -0.04 1.69 1.60 2dl6A6 LYS 75 HD3 0.01 -0.02 -0.02 -0.04 1.68 1.61 2dl6A6 LYS 75 HE2 0.00 -0.00 -0.12 -0.04 2.99 2.82 2dl6A6 LYS 75 HE3 0.00 0.08 -0.02 -0.04 2.99 3.01 2dl6A6 ASN 76 H 0.00 0.11 0.14 -0.55 8.53 8.23 2dl6A6 ASN 76 HA -0.00 0.05 0.57 -0.75 4.76 4.63 2dl6A6 ASN 76 HB2 0.00 -0.01 0.13 -0.04 2.88 2.96 2dl6A6 ASN 76 HB3 -0.00 0.10 0.09 -0.04 2.79 2.93 2dl6A6 ASN 76 HD21 -0.00 0.00 0.05 -0.04 7.03 7.04 2dl6A6 ASN 76 HD22 -0.00 0.00 -0.01 -0.04 7.74 7.69 2dl6A6 ASN 77 H -0.00 0.04 0.17 -0.55 8.53 8.19 2dl6A6 ASN 77 HA 0.00 0.14 0.52 -0.75 4.76 4.67 2dl6A6 ASN 77 HB2 0.00 0.00 0.15 -0.04 2.88 2.99 2dl6A6 ASN 77 HB3 -0.00 0.02 0.12 -0.04 2.79 2.89 2dl6A6 ASN 77 HD21 -0.00 0.02 -0.03 -0.04 7.03 6.99 2dl6A6 ASN 77 HD22 -0.00 -0.02 -0.05 -0.04 7.74 7.63 2dl6A6 SER 78 H 0.00 0.23 0.21 -0.55 8.46 8.35 2dl6A6 SER 78 HA 0.00 0.11 0.62 -0.75 4.49 4.47 2dl6A6 SER 78 HB2 0.00 -0.02 -0.06 -0.04 3.95 3.83 2dl6A6 SER 78 HB3 0.00 0.01 0.04 -0.04 3.93 3.94 2dl6A6 GLY 79 H 0.00 0.24 0.15 -0.55 8.43 8.27 2dl6A6 GLY 79 HA2 0.00 0.22 0.92 -0.51 4.01 4.64 2dl6A6 GLY 79 HA3 0.00 -0.00 0.27 -0.51 4.01 3.76 2dl6A6 PRO 80 HA 0.00 0.12 0.44 -0.51 4.44 4.49 2dl6A6 PRO 80 HB2 0.00 -0.02 0.00 -0.04 2.28 2.22 2dl6A6 PRO 80 HB3 0.00 0.07 0.09 -0.04 2.02 2.14 2dl6A6 PRO 80 HG2 0.00 -0.09 0.18 -0.04 2.03 2.08 2dl6A6 PRO 80 HG3 0.00 0.10 0.11 -0.04 2.03 2.20 2dl6A6 PRO 80 HD2 0.00 0.10 0.26 -0.04 3.68 4.01 2dl6A6 PRO 80 HD3 0.00 0.20 0.19 -0.04 3.65 4.00 2dl6A6 SER 81 H 0.00 0.10 0.03 -0.55 8.46 8.04 2dl6A6 SER 81 HA 0.00 0.02 0.29 -0.75 4.49 4.05 2dl6A6 SER 81 HB2 0.00 -0.03 -0.33 -0.04 3.95 3.55 2dl6A6 SER 81 HB3 0.00 0.15 0.20 -0.04 3.93 4.24 2dl6A6 SER 82 H 0.00 -0.00 -0.10 -0.55 8.46 7.81 2dl6A6 SER 82 HA 0.00 0.23 0.83 -0.75 4.49 4.79 2dl6A6 SER 82 HB2 0.00 -0.05 0.06 -0.04 3.95 3.93 2dl6A6 SER 82 HB3 0.00 0.07 -0.11 -0.04 3.93 3.85 2dl6A6 GLY 83 H 0.00 0.12 0.04 -0.55 8.43 8.05 2dl6A6 GLY 83 HA2 0.00 0.09 0.13 -0.51 4.01 3.71 2dl6A6 GLY 83 HA3 0.00 0.04 0.19 -0.51 4.01 3.74