============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 8 rings ring int. center anis. iso. TYR 7 0.840 -8.014 0.540 -0.952 -99.200 -91.000 TYR 10 0.840 -5.914 1.808 -6.953 -99.200 -91.000 TYR 23 0.840 5.164 11.628 0.190 -99.200 -91.000 HIS 30 0.900 -8.723 9.510 -0.583 -99.200 -91.000 PHE 37 1.000 3.493 -4.906 4.198 -99.200 -91.000 TYR 38 0.840 8.486 -6.647 -2.245 -99.200 -91.000 TYR 50 0.840 -8.629 3.233 6.263 -99.200 -91.000 TYR 53 0.840 2.135 4.052 11.020 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2kgqA19 ASP 2 HA -0.06 0.01 0.15 -0.75 4.63 3.97 2kgqA19 ASP 2 HB2 -0.05 0.01 0.08 -0.04 2.71 2.70 2kgqA19 ASP 2 HB3 -0.04 -0.01 0.06 -0.04 2.70 2.68 2kgqA19 LYS 3 H -0.04 0.15 0.11 -0.55 8.42 8.09 2kgqA19 LYS 3 HA -0.01 0.07 0.67 -0.75 4.32 4.30 2kgqA19 LYS 3 HB2 -0.02 0.18 0.15 -0.04 1.87 2.14 2kgqA19 LYS 3 HB3 -0.00 -0.14 0.13 -0.04 1.79 1.74 2kgqA19 LYS 3 HG2 -0.02 0.09 0.07 -0.04 1.46 1.56 2kgqA19 LYS 3 HG3 -0.02 -0.02 0.05 -0.04 1.46 1.43 2kgqA19 LYS 3 HD2 -0.01 -0.08 0.03 -0.04 1.69 1.60 2kgqA19 LYS 3 HD3 -0.01 0.09 -0.18 -0.04 1.68 1.53 2kgqA19 LYS 3 HE2 -0.02 0.05 -0.02 -0.04 2.99 2.96 2kgqA19 LYS 3 HE3 -0.01 -0.04 -0.00 -0.04 2.99 2.90 2kgqA19 CYS 4 H 0.02 0.11 0.20 -0.55 8.50 8.29 2kgqA19 CYS 4 HA 0.05 0.14 0.42 -0.75 4.58 4.43 2kgqA19 CYS 4 HB2 0.10 -0.02 0.07 -0.04 2.97 3.08 2kgqA19 CYS 4 HB3 0.16 0.08 0.27 -0.04 2.97 3.44 2kgqA19 LYS 5 H 0.04 -0.06 -0.48 -0.55 8.42 7.36 2kgqA19 LYS 5 HA 0.15 0.24 0.74 -0.75 4.32 4.70 2kgqA19 LYS 5 HB2 0.03 -0.02 -0.01 -0.04 1.87 1.83 2kgqA19 LYS 5 HB3 0.06 0.01 -0.12 -0.04 1.79 1.70 2kgqA19 LYS 5 HG2 0.07 -0.11 -0.07 -0.04 1.46 1.31 2kgqA19 LYS 5 HG3 0.04 -0.01 -0.07 -0.04 1.46 1.38 2kgqA19 LYS 5 HD2 0.14 0.08 -0.18 -0.04 1.69 1.68 2kgqA19 LYS 5 HD3 0.15 0.01 -0.24 -0.04 1.68 1.56 2kgqA19 LYS 5 HE2 0.12 0.01 -0.08 -0.04 2.99 3.00 2kgqA19 LYS 5 HE3 0.20 -0.08 -0.03 -0.04 2.99 3.03 2kgqA19 LYS 6 H 0.16 0.61 0.23 -0.55 8.42 8.87 2kgqA19 LYS 6 HA -0.01 0.07 0.78 -0.75 4.32 4.40 2kgqA19 LYS 6 HB2 0.17 0.01 0.03 -0.04 1.87 2.04 2kgqA19 LYS 6 HB3 -0.10 0.02 0.01 -0.04 1.79 1.68 2kgqA19 LYS 6 HG2 -0.07 0.06 -0.02 -0.04 1.46 1.40 2kgqA19 LYS 6 HG3 -0.08 0.07 -0.58 -0.04 1.46 0.83 2kgqA19 LYS 6 HD2 -0.13 -0.04 -0.03 -0.04 1.69 1.46 2kgqA19 LYS 6 HD3 -0.19 0.01 -0.07 -0.04 1.68 1.38 2kgqA19 LYS 6 HE2 -0.32 -0.02 -0.07 -0.04 2.99 2.54 2kgqA19 LYS 6 HE3 -0.55 0.03 -0.12 -0.04 2.99 2.30 2kgqA19 VAL 7 H -0.04 0.15 0.14 -0.55 8.24 7.94 2kgqA19 VAL 7 HA 0.10 0.17 0.74 -0.75 4.13 4.38 2kgqA19 VAL 7 HB 0.02 -0.01 -0.00 -0.04 2.12 2.09 2kgqA19 VAL 7 HG13 -0.04 0.00 0.06 -0.04 0.97 0.96 2kgqA19 VAL 7 HG23 0.05 -0.03 -0.18 -0.04 0.95 0.74 2kgqA19 TYR 8 H 0.19 0.55 0.25 -0.55 8.29 8.73 2kgqA19 TYR 8 HA 0.06 0.20 0.97 -0.75 4.56 5.03 2kgqA19 TYR 8 HB2 -0.04 0.01 0.21 -0.04 3.06 3.20 2kgqA19 TYR 8 HB3 -0.09 0.02 0.12 -0.04 2.98 2.99 2kgqA19 TYR 8 HD2 -0.02 -0.00 -0.05 -0.04 7.15 7.04 2kgqA19 TYR 8 HE2 0.08 0.01 -0.04 -0.04 6.85 6.86 2kgqA19 GLU 9 H 0.06 0.20 -0.01 -0.55 8.60 8.31 2kgqA19 GLU 9 HA 0.11 -0.01 0.50 -0.75 4.29 4.15 2kgqA19 GLU 9 HB2 0.05 0.08 0.05 -0.04 2.09 2.23 2kgqA19 GLU 9 HB3 0.05 -0.03 0.11 -0.04 1.99 2.09 2kgqA19 GLU 9 HG2 0.02 0.04 0.02 -0.04 2.34 2.37 2kgqA19 GLU 9 HG3 0.05 -0.06 -0.02 -0.04 2.34 2.27 2kgqA19 ASN 10 H 0.06 0.11 0.18 -0.55 8.53 8.34 2kgqA19 ASN 10 HA -0.03 0.01 0.35 -0.75 4.76 4.34 2kgqA19 ASN 10 HB2 -0.02 0.21 0.23 -0.04 2.88 3.26 2kgqA19 ASN 10 HB3 -0.08 -0.02 0.14 -0.04 2.79 2.79 2kgqA19 ASN 10 HD21 0.05 0.04 -0.07 -0.04 7.03 7.01 2kgqA19 ASN 10 HD22 0.04 -0.04 -0.10 -0.04 7.74 7.60 2kgqA19 TYR 11 H 0.20 -0.00 -0.43 -0.55 8.29 7.51 2kgqA19 TYR 11 HA 0.02 0.21 0.87 -0.75 4.56 4.90 2kgqA19 TYR 11 HB2 0.08 0.32 0.05 -0.04 3.06 3.47 2kgqA19 TYR 11 HB3 0.01 -0.13 -0.00 -0.04 2.98 2.82 2kgqA19 TYR 11 HD2 0.06 0.09 -0.15 -0.04 7.15 7.11 2kgqA19 TYR 11 HE2 0.05 -0.01 -0.06 -0.04 6.85 6.79 2kgqA19 PRO 12 HA 0.04 0.12 0.45 -0.51 4.44 4.53 2kgqA19 PRO 12 HB2 0.02 -0.01 0.07 -0.04 2.28 2.32 2kgqA19 PRO 12 HB3 0.02 0.14 -0.03 -0.04 2.02 2.11 2kgqA19 PRO 12 HG2 0.05 -0.02 0.07 -0.04 2.03 2.08 2kgqA19 PRO 12 HG3 0.07 -0.01 0.11 -0.04 2.03 2.16 2kgqA19 PRO 12 HD2 0.07 0.00 0.15 -0.04 3.68 3.86 2kgqA19 PRO 12 HD3 0.17 0.34 0.30 -0.04 3.65 4.41 2kgqA19 VAL 13 H 0.01 0.15 0.29 -0.55 8.24 8.13 2kgqA19 VAL 13 HA -0.00 0.22 0.88 -0.75 4.13 4.47 2kgqA19 VAL 13 HB 0.00 -0.18 0.09 -0.04 2.12 1.98 2kgqA19 VAL 13 HG13 0.00 0.07 -0.24 -0.04 0.97 0.77 2kgqA19 VAL 13 HG23 0.02 -0.01 0.06 -0.04 0.95 0.99 2kgqA19 SER 14 H -0.00 0.28 0.17 -0.55 8.46 8.36 2kgqA19 SER 14 HA -0.00 0.10 0.40 -0.75 4.49 4.23 2kgqA19 SER 14 HB2 0.00 0.06 0.15 -0.04 3.95 4.12 2kgqA19 SER 14 HB3 0.00 0.02 0.07 -0.04 3.93 3.98 2kgqA19 LYS 15 H -0.00 0.05 -0.48 -0.55 8.42 7.44 2kgqA19 LYS 15 HA -0.01 0.12 0.38 -0.75 4.32 4.06 2kgqA19 LYS 15 HB2 -0.00 0.03 -0.04 -0.04 1.87 1.83 2kgqA19 LYS 15 HB3 -0.01 0.04 0.03 -0.04 1.79 1.81 2kgqA19 LYS 15 HG2 -0.00 -0.12 0.03 -0.04 1.46 1.33 2kgqA19 LYS 15 HG3 -0.00 0.08 0.01 -0.04 1.46 1.51 2kgqA19 LYS 15 HD2 -0.01 0.03 0.01 -0.04 1.69 1.68 2kgqA19 LYS 15 HD3 -0.01 -0.03 -0.08 -0.04 1.68 1.52 2kgqA19 LYS 15 HE2 -0.01 0.04 -0.00 -0.04 2.99 2.98 2kgqA19 LYS 15 HE3 -0.01 0.03 -0.01 -0.04 2.99 2.95 2kgqA19 CYS 16 H -0.01 0.48 -0.29 -0.55 8.50 8.13 2kgqA19 CYS 16 HA -0.03 0.03 0.32 -0.75 4.58 4.15 2kgqA19 CYS 16 HB2 -0.04 0.20 0.12 -0.04 2.97 3.20 2kgqA19 CYS 16 HB3 -0.07 -0.05 -0.08 -0.04 2.97 2.73 2kgqA19 GLN 17 H -0.02 0.33 -0.56 -0.55 8.47 7.66 2kgqA19 GLN 17 HA -0.03 -0.02 0.23 -0.75 4.36 3.79 2kgqA19 GLN 17 HB2 0.05 -0.05 0.11 -0.04 2.15 2.21 2kgqA19 GLN 17 HB3 0.01 0.03 0.17 -0.04 2.02 2.20 2kgqA19 GLN 17 HG2 -0.00 -0.01 -0.04 -0.04 2.40 2.30 2kgqA19 GLN 17 HG3 0.01 -0.09 -0.30 -0.04 2.39 1.98 2kgqA19 GLN 17 HE21 0.01 -0.04 -0.04 -0.04 6.97 6.85 2kgqA19 GLN 17 HE22 0.01 -0.03 -0.02 -0.04 7.69 7.61 2kgqA19 LEU 18 H -0.02 0.18 -1.26 -0.55 8.37 6.73 2kgqA19 LEU 18 HA -0.00 0.16 0.92 -0.75 4.35 4.68 2kgqA19 LEU 18 HB2 -0.02 0.03 0.26 -0.04 1.64 1.88 2kgqA19 LEU 18 HB3 -0.01 -0.09 0.13 -0.04 1.64 1.63 2kgqA19 LEU 18 HG -0.01 0.04 -0.11 -0.04 1.64 1.53 2kgqA19 LEU 18 HD13 -0.02 0.01 0.03 -0.04 0.93 0.91 2kgqA19 LEU 18 HD23 0.00 0.03 -0.08 -0.04 0.89 0.81 2kgqA19 ALA 19 H -0.01 0.29 0.15 -0.55 8.40 8.29 2kgqA19 ALA 19 HA -0.06 0.06 0.39 -0.75 4.34 3.98 2kgqA19 ALA 19 HB3 -0.03 0.03 0.14 -0.04 1.41 1.51 2kgqA19 ASN 20 H -0.00 -0.09 -1.01 -0.55 8.53 6.88 2kgqA19 ASN 20 HA 0.09 0.15 0.59 -0.75 4.76 4.84 2kgqA19 ASN 20 HB2 -0.02 -0.04 0.08 -0.04 2.88 2.86 2kgqA19 ASN 20 HB3 -0.02 0.04 0.00 -0.04 2.79 2.77 2kgqA19 ASN 20 HD21 -0.02 0.01 0.01 -0.04 7.03 7.00 2kgqA19 ASN 20 HD22 -0.00 0.03 -0.00 -0.04 7.74 7.73 2kgqA19 GLN 21 H -0.00 0.19 0.11 -0.55 8.47 8.22 2kgqA19 GLN 21 HA 0.02 0.02 0.42 -0.75 4.36 4.07 2kgqA19 GLN 21 HB2 -0.01 0.18 0.21 -0.04 2.15 2.49 2kgqA19 GLN 21 HB3 -0.01 -0.08 -0.06 -0.04 2.02 1.83 2kgqA19 GLN 21 HG2 -0.03 -0.11 0.12 -0.04 2.40 2.33 2kgqA19 GLN 21 HG3 -0.02 0.11 0.13 -0.04 2.39 2.56 2kgqA19 GLN 21 HE21 -0.07 -0.01 0.00 -0.04 6.97 6.85 2kgqA19 GLN 21 HE22 -0.07 0.02 -0.01 -0.04 7.69 7.60 2kgqA19 CYS 22 H -0.01 0.51 -0.23 -0.55 8.50 8.22 2kgqA19 CYS 22 HA -0.03 -0.03 0.25 -0.75 4.58 4.01 2kgqA19 CYS 22 HB2 -0.06 0.18 0.09 -0.04 2.97 3.15 2kgqA19 CYS 22 HB3 -0.07 -0.08 -0.25 -0.04 2.97 2.53 2kgqA19 ASN 23 H -0.02 0.34 -0.13 -0.55 8.53 8.17 2kgqA19 ASN 23 HA -0.12 -0.12 0.05 -0.75 4.76 3.82 2kgqA19 ASN 23 HB2 -0.18 -0.13 -0.12 -0.04 2.88 2.41 2kgqA19 ASN 23 HB3 -0.10 0.29 0.20 -0.04 2.79 3.15 2kgqA19 ASN 23 HD21 -0.25 0.00 -0.03 -0.04 7.03 6.72 2kgqA19 ASN 23 HD22 -0.19 -0.06 -0.00 -0.04 7.74 7.45 2kgqA19 TYR 24 H 0.14 0.49 -0.16 -0.55 8.29 8.21 2kgqA19 TYR 24 HA -0.07 0.07 0.41 -0.75 4.56 4.22 2kgqA19 TYR 24 HB2 -0.05 0.19 0.17 -0.04 3.06 3.32 2kgqA19 TYR 24 HB3 -0.05 -0.03 -0.05 -0.04 2.98 2.81 2kgqA19 TYR 24 HD2 -0.05 0.10 0.05 -0.04 7.15 7.21 2kgqA19 TYR 24 HE2 -0.03 -0.02 -0.00 -0.04 6.85 6.76 2kgqA19 ASP 25 H 0.07 0.71 -0.02 -0.55 8.40 8.61 2kgqA19 ASP 25 HA -0.01 0.02 0.41 -0.75 4.63 4.30 2kgqA19 ASP 25 HB2 -0.02 0.10 0.10 -0.04 2.71 2.84 2kgqA19 ASP 25 HB3 -0.01 -0.07 0.00 -0.04 2.70 2.58 2kgqA19 CYS 26 H -0.08 0.67 -0.20 -0.55 8.50 8.34 2kgqA19 CYS 26 HA -0.23 -0.10 0.44 -0.75 4.58 3.92 2kgqA19 CYS 26 HB2 -0.14 0.18 0.10 -0.04 2.97 3.07 2kgqA19 CYS 26 HB3 -0.20 -0.18 -0.03 -0.04 2.97 2.52 2kgqA19 LYS 27 H -0.15 0.55 -0.35 -0.55 8.42 7.91 2kgqA19 LYS 27 HA -0.18 0.06 0.27 -0.75 4.32 3.72 2kgqA19 LYS 27 HB2 -0.17 0.14 0.19 -0.04 1.87 1.99 2kgqA19 LYS 27 HB3 -0.15 -0.08 -0.03 -0.04 1.79 1.50 2kgqA19 LYS 27 HG2 -0.18 0.03 0.06 -0.04 1.46 1.33 2kgqA19 LYS 27 HG3 -0.20 -0.05 -0.03 -0.04 1.46 1.13 2kgqA19 LYS 27 HD2 -0.29 0.03 -0.08 -0.04 1.69 1.31 2kgqA19 LYS 27 HD3 -0.39 -0.04 -0.19 -0.04 1.68 1.02 2kgqA19 LYS 27 HE2 -0.19 -0.01 0.00 -0.04 2.99 2.75 2kgqA19 LYS 27 HE3 -0.33 -0.08 -0.02 -0.04 2.99 2.51 2kgqA19 LEU 28 H -0.12 0.37 -0.31 -0.55 8.37 7.76 2kgqA19 LEU 28 HA -0.11 0.04 0.46 -0.75 4.35 3.98 2kgqA19 LEU 28 HB2 -0.07 0.08 0.17 -0.04 1.64 1.78 2kgqA19 LEU 28 HB3 -0.06 -0.06 0.02 -0.04 1.64 1.51 2kgqA19 LEU 28 HG -0.02 0.24 0.09 -0.04 1.64 1.90 2kgqA19 LEU 28 HD13 0.02 -0.04 -0.05 -0.04 0.93 0.82 2kgqA19 LEU 28 HD23 -0.01 -0.02 -0.01 -0.04 0.89 0.81 2kgqA19 ASP 29 H -0.22 0.60 0.02 -0.55 8.40 8.26 2kgqA19 ASP 29 HA -0.24 0.15 0.79 -0.75 4.63 4.57 2kgqA19 ASP 29 HB2 -0.21 -0.06 0.13 -0.04 2.71 2.53 2kgqA19 ASP 29 HB3 -0.15 -0.02 -0.02 -0.04 2.70 2.47 2kgqA19 LYS 30 H -0.39 0.05 0.29 -0.55 8.42 7.83 2kgqA19 LYS 30 HA -0.46 0.13 0.58 -0.75 4.32 3.81 2kgqA19 LYS 30 HB2 -0.42 -0.12 0.15 -0.04 1.87 1.43 2kgqA19 LYS 30 HB3 -0.72 -0.03 0.13 -0.04 1.79 1.12 2kgqA19 LYS 30 HG2 -1.20 0.06 -0.00 -0.04 1.46 0.28 2kgqA19 LYS 30 HG3 -0.73 -0.03 -0.00 -0.04 1.46 0.66 2kgqA19 LYS 30 HD2 -0.39 -0.08 -0.00 -0.04 1.69 1.18 2kgqA19 LYS 30 HD3 -0.79 -0.00 0.02 -0.04 1.68 0.86 2kgqA19 LYS 30 HE2 -0.15 0.00 0.04 -0.04 2.99 2.83 2kgqA19 LYS 30 HE3 -1.39 0.06 -0.02 -0.04 2.99 1.60 2kgqA19 HIS 31 H -0.56 0.33 -0.44 -0.55 8.41 7.20 2kgqA19 HIS 31 HA -0.14 0.29 0.33 -0.75 4.63 4.35 2kgqA19 HIS 31 HB2 -0.13 0.11 -0.05 -0.04 3.26 3.15 2kgqA19 HIS 31 HB3 -0.11 -0.09 0.12 -0.04 3.20 3.08 2kgqA19 HIS 31 HD2 -0.08 -0.05 -0.23 -0.04 6.97 6.56 2kgqA19 HIS 31 HE1 -0.03 -0.06 0.01 -0.04 7.75 7.63 2kgqA19 ALA 32 H -0.23 0.02 -0.95 -0.55 8.40 6.69 2kgqA19 ALA 32 HA -0.33 0.16 0.39 -0.75 4.34 3.81 2kgqA19 ALA 32 HB3 -0.17 -0.06 0.02 -0.04 1.41 1.16 2kgqA19 ARG 33 H -0.23 0.37 0.30 -0.55 8.46 8.34 2kgqA19 ARG 33 HA -0.17 0.22 0.55 -0.75 4.34 4.19 2kgqA19 ARG 33 HB2 -0.13 -0.10 0.08 -0.04 1.90 1.71 2kgqA19 ARG 33 HB3 -0.12 0.03 0.04 -0.04 1.80 1.71 2kgqA19 ARG 33 HG2 -0.21 0.14 0.16 -0.04 1.67 1.71 2kgqA19 ARG 33 HG3 -0.08 -0.36 0.16 -0.04 1.67 1.35 2kgqA19 ARG 33 HD2 -0.10 0.10 0.02 -0.04 3.22 3.20 2kgqA19 ARG 33 HD3 -0.07 0.03 0.04 -0.04 3.22 3.17 2kgqA19 SER 34 H -0.20 -0.08 0.08 -0.55 8.46 7.71 2kgqA19 SER 34 HA -0.28 0.30 0.83 -0.75 4.49 4.58 2kgqA19 SER 34 HB2 -0.72 -0.06 -0.16 -0.04 3.95 2.98 2kgqA19 SER 34 HB3 -0.35 -0.05 -0.16 -0.04 3.93 3.34 2kgqA19 GLY 35 H -0.14 -0.15 -0.04 -0.55 8.43 7.55 2kgqA19 GLY 35 HA2 -0.06 -0.04 0.28 -0.51 4.01 3.69 2kgqA19 GLY 35 HA3 -0.10 0.13 0.06 -0.51 4.01 3.59 2kgqA19 GLU 36 H 0.03 0.43 0.08 -0.55 8.60 8.60 2kgqA19 GLU 36 HA -0.13 0.21 0.96 -0.75 4.29 4.58 2kgqA19 GLU 36 HB2 0.26 0.03 0.07 -0.04 2.09 2.41 2kgqA19 GLU 36 HB3 -0.15 0.03 -0.02 -0.04 1.99 1.81 2kgqA19 GLU 36 HG2 -0.01 -0.13 -0.47 -0.04 2.34 1.69 2kgqA19 GLU 36 HG3 0.14 -0.12 -0.10 -0.04 2.34 2.22 2kgqA19 CYS 37 H -0.30 0.20 0.15 -0.55 8.50 8.00 2kgqA19 CYS 37 HA -0.06 0.30 0.96 -0.75 4.58 5.02 2kgqA19 CYS 37 HB2 -0.19 0.03 -0.03 -0.04 2.97 2.75 2kgqA19 CYS 37 HB3 -0.21 -0.00 -0.25 -0.04 2.97 2.47 2kgqA19 PHE 38 H 0.08 0.50 0.24 -0.55 8.34 8.61 2kgqA19 PHE 38 HA 0.06 0.20 0.86 -0.75 4.62 4.98 2kgqA19 PHE 38 HB2 0.03 -0.02 -0.04 -0.04 3.15 3.08 2kgqA19 PHE 38 HB3 0.08 0.03 0.06 -0.04 3.06 3.19 2kgqA19 PHE 38 HD2 0.06 0.04 -0.09 -0.04 7.28 7.25 2kgqA19 PHE 38 HE2 0.05 0.02 -0.11 -0.04 7.38 7.30 2kgqA19 PHE 38 HZ 0.06 -0.07 -0.09 -0.04 7.32 7.18 2kgqA19 TYR 39 H 0.50 0.17 0.13 -0.55 8.29 8.55 2kgqA19 TYR 39 HA 0.07 0.21 0.77 -0.75 4.56 4.86 2kgqA19 TYR 39 HB2 0.07 -0.01 0.11 -0.04 3.06 3.19 2kgqA19 TYR 39 HB3 0.05 0.08 -0.03 -0.04 2.98 3.04 2kgqA19 TYR 39 HD2 0.05 -0.00 -0.05 -0.04 7.15 7.10 2kgqA19 TYR 39 HE2 -0.01 0.03 -0.07 -0.04 6.85 6.76 2kgqA19 ASP 40 H 0.10 0.36 0.16 -0.55 8.40 8.48 2kgqA19 ASP 40 HA 0.09 0.26 0.82 -0.75 4.63 5.05 2kgqA19 ASP 40 HB2 0.05 -0.08 0.19 -0.04 2.71 2.83 2kgqA19 ASP 40 HB3 0.06 0.08 -0.00 -0.04 2.70 2.79 2kgqA19 GLU 41 H 0.05 0.18 0.16 -0.55 8.60 8.44 2kgqA19 GLU 41 HA 0.05 0.18 0.48 -0.75 4.29 4.24 2kgqA19 GLU 41 HB2 0.03 -0.03 0.11 -0.04 2.09 2.16 2kgqA19 GLU 41 HB3 0.03 0.07 0.07 -0.04 1.99 2.11 2kgqA19 GLU 41 HG2 0.02 0.05 0.05 -0.04 2.34 2.42 2kgqA19 GLU 41 HG3 0.03 0.05 0.04 -0.04 2.34 2.42 2kgqA19 LYS 42 H 0.04 0.02 -0.14 -0.55 8.42 7.78 2kgqA19 LYS 42 HA 0.03 0.19 0.43 -0.75 4.32 4.22 2kgqA19 LYS 42 HB2 0.03 -0.10 0.00 -0.04 1.87 1.77 2kgqA19 LYS 42 HB3 0.03 0.08 0.12 -0.04 1.79 1.98 2kgqA19 LYS 42 HG2 0.02 0.09 -0.01 -0.04 1.46 1.52 2kgqA19 LYS 42 HG3 0.03 -0.11 0.05 -0.04 1.46 1.39 2kgqA19 LYS 42 HD2 0.02 -0.04 -0.00 -0.04 1.69 1.63 2kgqA19 LYS 42 HD3 0.02 0.05 0.01 -0.04 1.68 1.72 2kgqA19 LYS 42 HE2 0.02 0.03 -0.00 -0.04 2.99 2.99 2kgqA19 LYS 42 HE3 0.02 0.03 -0.00 -0.04 2.99 3.00 2kgqA19 ARG 43 H 0.07 0.23 -1.09 -0.55 8.46 7.12 2kgqA19 ARG 43 HA 0.12 0.08 0.22 -0.75 4.34 4.01 2kgqA19 ARG 43 HB2 0.05 0.19 -0.05 -0.04 1.90 2.04 2kgqA19 ARG 43 HB3 0.08 -0.05 0.13 -0.04 1.80 1.92 2kgqA19 ARG 43 HG2 0.05 -0.02 -0.02 -0.04 1.67 1.65 2kgqA19 ARG 43 HG3 0.05 0.15 -0.25 -0.04 1.67 1.57 2kgqA19 ARG 43 HD2 0.03 -0.04 -0.04 -0.04 3.22 3.14 2kgqA19 ARG 43 HD3 0.03 -0.00 -0.04 -0.04 3.22 3.17 2kgqA19 ASN 44 H 0.05 -0.16 -0.79 -0.55 8.53 7.08 2kgqA19 ASN 44 HA 0.01 0.21 0.68 -0.75 4.76 4.91 2kgqA19 ASN 44 HB2 0.01 0.04 -0.04 -0.04 2.88 2.85 2kgqA19 ASN 44 HB3 0.02 0.09 -0.12 -0.04 2.79 2.75 2kgqA19 ASN 44 HD21 0.02 0.07 -0.12 -0.04 7.03 6.96 2kgqA19 ASN 44 HD22 0.03 -0.06 -0.22 -0.04 7.74 7.45 2kgqA19 LEU 45 H -0.05 0.14 -0.03 -0.55 8.37 7.89 2kgqA19 LEU 45 HA -0.28 0.29 0.56 -0.75 4.35 4.17 2kgqA19 LEU 45 HB2 -0.09 -0.10 0.07 -0.04 1.64 1.47 2kgqA19 LEU 45 HB3 -0.23 0.04 -0.19 -0.04 1.64 1.22 2kgqA19 LEU 45 HG -0.11 -0.04 -0.08 -0.04 1.64 1.37 2kgqA19 LEU 45 HD13 -0.08 0.03 -0.20 -0.04 0.93 0.64 2kgqA19 LEU 45 HD23 -0.65 0.03 -0.28 -0.04 0.89 -0.05 2kgqA19 GLN 46 H -0.03 0.70 0.30 -0.55 8.47 8.89 2kgqA19 GLN 46 HA 0.05 0.03 0.53 -0.75 4.36 4.22 2kgqA19 GLN 46 HB2 0.11 0.02 0.08 -0.04 2.15 2.33 2kgqA19 GLN 46 HB3 0.09 0.01 -0.10 -0.04 2.02 1.97 2kgqA19 GLN 46 HG2 0.04 0.04 -0.11 -0.04 2.40 2.33 2kgqA19 GLN 46 HG3 0.05 -0.02 -0.06 -0.04 2.39 2.32 2kgqA19 GLN 46 HE21 0.05 -0.02 -0.08 -0.04 6.97 6.89 2kgqA19 GLN 46 HE22 0.06 0.01 -0.10 -0.04 7.69 7.62 2kgqA19 CYS 47 H 0.08 0.19 0.15 -0.55 8.50 8.38 2kgqA19 CYS 47 HA 0.04 0.09 0.47 -0.75 4.58 4.43 2kgqA19 CYS 47 HB2 0.11 0.06 0.21 -0.04 2.97 3.32 2kgqA19 CYS 47 HB3 0.02 0.02 -0.05 -0.04 2.97 2.92 2kgqA19 ILE 48 H 0.16 0.70 0.35 -0.55 8.25 8.91 2kgqA19 ILE 48 HA 0.17 0.19 0.86 -0.75 4.18 4.64 2kgqA19 ILE 48 HB 0.36 0.03 0.16 -0.04 1.89 2.40 2kgqA19 ILE 48 HG12 0.12 -0.05 -0.27 -0.04 1.49 1.25 2kgqA19 ILE 48 HG13 0.31 0.17 -0.12 -0.04 1.21 1.52 2kgqA19 ILE 48 HG23 0.10 -0.02 -0.27 -0.04 0.93 0.70 2kgqA19 ILE 48 HD13 -0.06 -0.02 -0.11 -0.04 0.88 0.65 2kgqA19 CYS 49 H 0.26 0.58 0.27 -0.55 8.50 9.06 2kgqA19 CYS 49 HA 0.05 -0.16 0.62 -0.75 4.58 4.32 2kgqA19 CYS 49 HB2 0.40 0.12 0.15 -0.04 2.97 3.60 2kgqA19 CYS 49 HB3 0.03 0.03 0.02 -0.04 2.97 3.01 2kgqA19 ASP 50 H 0.03 -0.11 0.27 -0.55 8.40 8.04 2kgqA19 ASP 50 HA 0.23 0.40 0.88 -0.75 4.63 5.40 2kgqA19 ASP 50 HB2 0.19 0.33 -0.06 -0.04 2.71 3.14 2kgqA19 ASP 50 HB3 0.15 -0.01 -0.04 -0.04 2.70 2.76 2kgqA19 TYR 51 H 0.33 0.40 0.19 -0.55 8.29 8.66 2kgqA19 TYR 51 HA 0.04 0.13 0.98 -0.75 4.56 4.96 2kgqA19 TYR 51 HB2 0.04 -0.00 0.28 -0.04 3.06 3.34 2kgqA19 TYR 51 HB3 0.03 -0.00 0.09 -0.04 2.98 3.05 2kgqA19 TYR 51 HD2 0.05 0.05 -0.15 -0.04 7.15 7.05 2kgqA19 TYR 51 HE2 0.09 -0.01 -0.11 -0.04 6.85 6.79 2kgqA19 CYS 52 H 0.04 0.20 -0.02 -0.55 8.50 8.18 2kgqA19 CYS 52 HA 0.10 0.05 0.36 -0.75 4.58 4.33 2kgqA19 CYS 52 HB2 0.10 0.07 0.42 -0.04 2.97 3.51 2kgqA19 CYS 52 HB3 0.07 -0.01 0.05 -0.04 2.97 3.04 2kgqA19 GLU 53 H 0.13 0.65 0.02 -0.55 8.60 8.85 2kgqA19 GLU 53 HA 0.03 0.07 0.59 -0.75 4.29 4.21 2kgqA19 GLU 53 HB2 0.07 0.01 0.11 -0.04 2.09 2.24 2kgqA19 GLU 53 HB3 0.02 -0.05 0.00 -0.04 1.99 1.92 2kgqA19 GLU 53 HG2 0.05 0.06 0.08 -0.04 2.34 2.49 2kgqA19 GLU 53 HG3 0.03 0.04 0.05 -0.04 2.34 2.42 2kgqA19 TYR 54 H -0.21 0.21 0.04 -0.55 8.29 7.78 2kgqA19 TYR 54 HA 0.06 0.11 0.23 -0.75 4.56 4.21 2kgqA19 TYR 54 HB2 0.06 0.01 -0.05 -0.04 3.06 3.04 2kgqA19 TYR 54 HB3 0.04 0.06 -0.49 -0.04 2.98 2.55 2kgqA19 TYR 54 HD2 0.03 0.07 -0.21 -0.04 7.15 7.00 2kgqA19 TYR 54 HE2 0.00 0.03 -0.02 -0.04 6.85 6.81