============================================================================= 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 -7.797 0.614 -1.272 -99.200 -91.000 TYR 10 0.840 -6.402 1.456 -6.958 -99.200 -91.000 TYR 23 0.840 5.130 11.743 -0.061 -99.200 -91.000 HIS 30 0.900 -8.737 9.044 -0.458 -99.200 -91.000 PHE 37 1.000 3.264 -5.122 4.244 -99.200 -91.000 TYR 38 0.840 8.442 -6.487 -2.436 -99.200 -91.000 TYR 50 0.840 -8.191 3.546 6.684 -99.200 -91.000 TYR 53 0.840 2.264 3.259 11.475 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2kgqA13 ASP 2 HA -0.01 -0.07 0.21 -0.75 4.63 4.01 2kgqA13 ASP 2 HB2 -0.00 -0.04 -0.01 -0.04 2.71 2.61 2kgqA13 ASP 2 HB3 -0.01 0.07 -0.01 -0.04 2.70 2.70 2kgqA13 LYS 3 H -0.03 0.10 0.11 -0.55 8.42 8.05 2kgqA13 LYS 3 HA -0.01 0.03 0.67 -0.75 4.32 4.25 2kgqA13 LYS 3 HB2 -0.03 0.03 0.08 -0.04 1.87 1.91 2kgqA13 LYS 3 HB3 -0.03 0.01 0.11 -0.04 1.79 1.84 2kgqA13 LYS 3 HG2 -0.05 -0.04 0.16 -0.04 1.46 1.49 2kgqA13 LYS 3 HG3 -0.09 0.03 -0.09 -0.04 1.46 1.27 2kgqA13 LYS 3 HD2 -0.05 0.02 0.00 -0.04 1.69 1.62 2kgqA13 LYS 3 HD3 -0.04 -0.01 0.04 -0.04 1.68 1.63 2kgqA13 LYS 3 HE2 -0.06 0.00 0.00 -0.04 2.99 2.89 2kgqA13 LYS 3 HE3 -0.07 -0.01 0.02 -0.04 2.99 2.89 2kgqA13 CYS 4 H 0.00 -0.08 0.30 -0.55 8.50 8.17 2kgqA13 CYS 4 HA -0.00 0.23 0.83 -0.75 4.58 4.89 2kgqA13 CYS 4 HB2 0.03 -0.05 0.02 -0.04 2.97 2.93 2kgqA13 CYS 4 HB3 0.06 0.11 0.24 -0.04 2.97 3.34 2kgqA13 LYS 5 H 0.03 -0.14 0.25 -0.55 8.42 8.00 2kgqA13 LYS 5 HA 0.11 0.37 0.93 -0.75 4.32 4.98 2kgqA13 LYS 5 HB2 0.03 -0.00 0.07 -0.04 1.87 1.93 2kgqA13 LYS 5 HB3 0.06 0.01 -0.06 -0.04 1.79 1.76 2kgqA13 LYS 5 HG2 0.03 -0.09 -0.03 -0.04 1.46 1.33 2kgqA13 LYS 5 HG3 0.02 0.01 -0.04 -0.04 1.46 1.41 2kgqA13 LYS 5 HD2 0.09 0.07 -0.13 -0.04 1.69 1.68 2kgqA13 LYS 5 HD3 0.07 0.10 -0.24 -0.04 1.68 1.56 2kgqA13 LYS 5 HE2 0.07 0.04 -0.08 -0.04 2.99 2.99 2kgqA13 LYS 5 HE3 0.09 -0.09 -0.03 -0.04 2.99 2.92 2kgqA13 LYS 6 H 0.15 0.51 0.14 -0.55 8.42 8.66 2kgqA13 LYS 6 HA 0.09 0.09 0.82 -0.75 4.32 4.57 2kgqA13 LYS 6 HB2 0.34 -0.02 0.09 -0.04 1.87 2.24 2kgqA13 LYS 6 HB3 0.22 0.05 -0.00 -0.04 1.79 2.02 2kgqA13 LYS 6 HG2 0.01 0.09 -0.21 -0.04 1.46 1.31 2kgqA13 LYS 6 HG3 0.08 -0.04 -0.71 -0.04 1.46 0.75 2kgqA13 LYS 6 HD2 0.16 0.02 -0.12 -0.04 1.69 1.71 2kgqA13 LYS 6 HD3 -0.00 0.00 -0.08 -0.04 1.68 1.56 2kgqA13 LYS 6 HE2 -0.30 -0.02 -0.18 -0.04 2.99 2.46 2kgqA13 LYS 6 HE3 -1.06 0.00 -0.20 -0.04 2.99 1.70 2kgqA13 VAL 7 H 0.09 0.16 0.10 -0.55 8.24 8.03 2kgqA13 VAL 7 HA 0.17 0.10 0.60 -0.75 4.13 4.24 2kgqA13 VAL 7 HB 0.05 0.02 0.10 -0.04 2.12 2.25 2kgqA13 VAL 7 HG13 0.08 -0.01 -0.17 -0.04 0.97 0.83 2kgqA13 VAL 7 HG23 0.05 0.01 -0.04 -0.04 0.95 0.93 2kgqA13 TYR 8 H 0.26 0.56 0.27 -0.55 8.29 8.83 2kgqA13 TYR 8 HA 0.04 0.20 0.94 -0.75 4.56 4.99 2kgqA13 TYR 8 HB2 -0.04 0.07 0.25 -0.04 3.06 3.30 2kgqA13 TYR 8 HB3 -0.10 -0.01 0.14 -0.04 2.98 2.97 2kgqA13 TYR 8 HD2 -0.37 -0.01 -0.30 -0.04 7.15 6.43 2kgqA13 TYR 8 HE2 -0.06 0.01 -0.06 -0.04 6.85 6.71 2kgqA13 GLU 9 H 0.05 0.23 -0.03 -0.55 8.60 8.30 2kgqA13 GLU 9 HA 0.11 0.01 0.54 -0.75 4.29 4.19 2kgqA13 GLU 9 HB2 0.03 0.08 0.04 -0.04 2.09 2.20 2kgqA13 GLU 9 HB3 0.04 -0.02 0.09 -0.04 1.99 2.06 2kgqA13 GLU 9 HG2 0.04 -0.00 -0.06 -0.04 2.34 2.28 2kgqA13 GLU 9 HG3 0.03 0.05 0.00 -0.04 2.34 2.38 2kgqA13 ASN 10 H 0.06 0.11 0.18 -0.55 8.53 8.33 2kgqA13 ASN 10 HA -0.02 0.01 0.35 -0.75 4.76 4.35 2kgqA13 ASN 10 HB2 -0.05 0.21 0.19 -0.04 2.88 3.19 2kgqA13 ASN 10 HB3 -0.08 -0.02 0.14 -0.04 2.79 2.79 2kgqA13 ASN 10 HD21 0.00 0.04 -0.07 -0.04 7.03 6.96 2kgqA13 ASN 10 HD22 0.01 -0.04 -0.10 -0.04 7.74 7.56 2kgqA13 TYR 11 H 0.21 0.01 -0.62 -0.55 8.29 7.34 2kgqA13 TYR 11 HA 0.04 0.20 0.84 -0.75 4.56 4.89 2kgqA13 TYR 11 HB2 0.14 0.30 0.01 -0.04 3.06 3.46 2kgqA13 TYR 11 HB3 0.07 -0.12 -0.01 -0.04 2.98 2.88 2kgqA13 TYR 11 HD2 0.08 0.08 -0.13 -0.04 7.15 7.14 2kgqA13 TYR 11 HE2 0.06 -0.01 -0.05 -0.04 6.85 6.80 2kgqA13 PRO 12 HA 0.04 0.08 0.43 -0.51 4.44 4.48 2kgqA13 PRO 12 HB2 0.02 -0.02 0.03 -0.04 2.28 2.26 2kgqA13 PRO 12 HB3 0.01 0.15 0.01 -0.04 2.02 2.15 2kgqA13 PRO 12 HG2 0.05 -0.04 0.04 -0.04 2.03 2.04 2kgqA13 PRO 12 HG3 0.07 0.01 0.10 -0.04 2.03 2.16 2kgqA13 PRO 12 HD2 0.07 -0.01 0.08 -0.04 3.68 3.78 2kgqA13 PRO 12 HD3 0.17 0.34 0.30 -0.04 3.65 4.42 2kgqA13 VAL 13 H 0.01 0.15 0.24 -0.55 8.24 8.09 2kgqA13 VAL 13 HA 0.00 0.23 0.91 -0.75 4.13 4.51 2kgqA13 VAL 13 HB 0.01 -0.14 0.09 -0.04 2.12 2.04 2kgqA13 VAL 13 HG13 0.00 -0.04 0.06 -0.04 0.97 0.95 2kgqA13 VAL 13 HG23 0.04 0.10 -0.21 -0.04 0.95 0.84 2kgqA13 SER 14 H -0.00 0.29 0.15 -0.55 8.46 8.36 2kgqA13 SER 14 HA -0.00 0.09 0.39 -0.75 4.49 4.22 2kgqA13 SER 14 HB2 0.01 0.06 0.09 -0.04 3.95 4.07 2kgqA13 SER 14 HB3 0.00 0.06 0.15 -0.04 3.93 4.10 2kgqA13 LYS 15 H 0.00 0.06 -0.44 -0.55 8.42 7.49 2kgqA13 LYS 15 HA -0.00 0.12 0.39 -0.75 4.32 4.08 2kgqA13 LYS 15 HB2 0.00 0.01 -0.02 -0.04 1.87 1.83 2kgqA13 LYS 15 HB3 -0.00 0.03 0.02 -0.04 1.79 1.80 2kgqA13 LYS 15 HG2 -0.00 0.04 0.01 -0.04 1.46 1.46 2kgqA13 LYS 15 HG3 0.00 -0.07 0.02 -0.04 1.46 1.38 2kgqA13 LYS 15 HD2 0.00 0.03 -0.00 -0.04 1.69 1.68 2kgqA13 LYS 15 HD3 -0.00 0.02 0.00 -0.04 1.68 1.66 2kgqA13 LYS 15 HE2 -0.00 0.04 -0.00 -0.04 2.99 2.99 2kgqA13 LYS 15 HE3 -0.00 0.00 -0.00 -0.04 2.99 2.95 2kgqA13 CYS 16 H -0.01 0.58 -0.34 -0.55 8.50 8.18 2kgqA13 CYS 16 HA -0.01 0.02 0.31 -0.75 4.58 4.14 2kgqA13 CYS 16 HB2 -0.05 0.13 0.07 -0.04 2.97 3.08 2kgqA13 CYS 16 HB3 -0.05 -0.05 -0.04 -0.04 2.97 2.79 2kgqA13 GLN 17 H -0.01 0.38 -0.52 -0.55 8.47 7.77 2kgqA13 GLN 17 HA 0.00 -0.01 0.23 -0.75 4.36 3.83 2kgqA13 GLN 17 HB2 0.07 -0.05 0.10 -0.04 2.15 2.22 2kgqA13 GLN 17 HB3 0.02 0.05 0.16 -0.04 2.02 2.22 2kgqA13 GLN 17 HG2 0.01 -0.01 -0.04 -0.04 2.40 2.31 2kgqA13 GLN 17 HG3 0.02 -0.08 -0.29 -0.04 2.39 2.00 2kgqA13 GLN 17 HE21 0.01 -0.04 -0.03 -0.04 6.97 6.87 2kgqA13 GLN 17 HE22 0.01 -0.04 -0.03 -0.04 7.69 7.59 2kgqA13 LEU 18 H -0.00 0.20 -1.25 -0.55 8.37 6.77 2kgqA13 LEU 18 HA 0.01 0.15 0.89 -0.75 4.35 4.64 2kgqA13 LEU 18 HB2 -0.00 0.00 0.27 -0.04 1.64 1.87 2kgqA13 LEU 18 HB3 -0.00 -0.08 0.13 -0.04 1.64 1.65 2kgqA13 LEU 18 HG 0.00 0.05 -0.08 -0.04 1.64 1.58 2kgqA13 LEU 18 HD13 -0.01 0.01 0.04 -0.04 0.93 0.92 2kgqA13 LEU 18 HD23 0.01 0.03 -0.08 -0.04 0.89 0.80 2kgqA13 ALA 19 H 0.01 0.29 0.17 -0.55 8.40 8.33 2kgqA13 ALA 19 HA -0.03 0.08 0.38 -0.75 4.34 4.01 2kgqA13 ALA 19 HB3 -0.01 0.03 0.14 -0.04 1.41 1.53 2kgqA13 ASN 20 H 0.01 -0.08 -0.95 -0.55 8.53 6.97 2kgqA13 ASN 20 HA 0.11 0.14 0.57 -0.75 4.76 4.83 2kgqA13 ASN 20 HB2 -0.01 -0.04 0.08 -0.04 2.88 2.87 2kgqA13 ASN 20 HB3 -0.02 0.04 0.00 -0.04 2.79 2.78 2kgqA13 ASN 20 HD21 -0.01 0.01 0.02 -0.04 7.03 7.00 2kgqA13 ASN 20 HD22 0.00 0.04 0.00 -0.04 7.74 7.74 2kgqA13 GLN 21 H 0.01 0.17 0.10 -0.55 8.47 8.21 2kgqA13 GLN 21 HA 0.04 0.01 0.41 -0.75 4.36 4.07 2kgqA13 GLN 21 HB2 0.00 0.18 0.18 -0.04 2.15 2.47 2kgqA13 GLN 21 HB3 0.01 -0.08 -0.08 -0.04 2.02 1.83 2kgqA13 GLN 21 HG2 -0.02 -0.10 0.12 -0.04 2.40 2.35 2kgqA13 GLN 21 HG3 -0.01 0.10 0.10 -0.04 2.39 2.54 2kgqA13 GLN 21 HE21 -0.06 -0.00 -0.00 -0.04 6.97 6.86 2kgqA13 GLN 21 HE22 -0.06 0.02 -0.01 -0.04 7.69 7.60 2kgqA13 CYS 22 H 0.01 0.55 -0.24 -0.55 8.50 8.27 2kgqA13 CYS 22 HA -0.02 -0.04 0.25 -0.75 4.58 4.02 2kgqA13 CYS 22 HB2 -0.03 0.17 0.09 -0.04 2.97 3.16 2kgqA13 CYS 22 HB3 -0.06 -0.05 -0.19 -0.04 2.97 2.62 2kgqA13 ASN 23 H 0.01 0.37 -0.14 -0.55 8.53 8.22 2kgqA13 ASN 23 HA -0.08 -0.11 0.02 -0.75 4.76 3.83 2kgqA13 ASN 23 HB2 -0.09 -0.10 -0.10 -0.04 2.88 2.55 2kgqA13 ASN 23 HB3 -0.02 0.30 0.17 -0.04 2.79 3.20 2kgqA13 ASN 23 HD21 -0.17 0.01 -0.01 -0.04 7.03 6.82 2kgqA13 ASN 23 HD22 -0.17 -0.06 0.01 -0.04 7.74 7.47 2kgqA13 TYR 24 H 0.17 0.51 -0.13 -0.55 8.29 8.29 2kgqA13 TYR 24 HA -0.04 0.07 0.40 -0.75 4.56 4.23 2kgqA13 TYR 24 HB2 -0.03 0.18 0.16 -0.04 3.06 3.33 2kgqA13 TYR 24 HB3 -0.03 -0.03 -0.05 -0.04 2.98 2.83 2kgqA13 TYR 24 HD2 -0.02 0.10 0.05 -0.04 7.15 7.23 2kgqA13 TYR 24 HE2 -0.02 -0.01 0.00 -0.04 6.85 6.78 2kgqA13 ASP 25 H 0.09 0.72 -0.01 -0.55 8.40 8.64 2kgqA13 ASP 25 HA 0.02 0.02 0.41 -0.75 4.63 4.32 2kgqA13 ASP 25 HB2 0.00 0.11 0.08 -0.04 2.71 2.87 2kgqA13 ASP 25 HB3 0.01 -0.06 0.00 -0.04 2.70 2.61 2kgqA13 CYS 26 H -0.06 0.64 -0.23 -0.55 8.50 8.30 2kgqA13 CYS 26 HA -0.19 -0.10 0.44 -0.75 4.58 3.98 2kgqA13 CYS 26 HB2 -0.13 0.18 0.11 -0.04 2.97 3.09 2kgqA13 CYS 26 HB3 -0.21 -0.19 -0.04 -0.04 2.97 2.49 2kgqA13 LYS 27 H -0.13 0.62 -0.30 -0.55 8.42 8.06 2kgqA13 LYS 27 HA -0.16 0.09 0.27 -0.75 4.32 3.76 2kgqA13 LYS 27 HB2 -0.15 0.12 0.19 -0.04 1.87 1.99 2kgqA13 LYS 27 HB3 -0.13 -0.08 -0.02 -0.04 1.79 1.51 2kgqA13 LYS 27 HG2 -0.16 0.03 0.08 -0.04 1.46 1.37 2kgqA13 LYS 27 HG3 -0.17 -0.08 -0.05 -0.04 1.46 1.12 2kgqA13 LYS 27 HD2 -0.23 0.06 -0.06 -0.04 1.69 1.42 2kgqA13 LYS 27 HD3 -0.35 -0.06 -0.24 -0.04 1.68 1.00 2kgqA13 LYS 27 HE2 -0.24 -0.02 -0.01 -0.04 2.99 2.67 2kgqA13 LYS 27 HE3 -0.17 -0.01 0.01 -0.04 2.99 2.78 2kgqA13 LEU 28 H -0.10 0.40 -0.28 -0.55 8.37 7.85 2kgqA13 LEU 28 HA -0.09 0.04 0.45 -0.75 4.35 4.00 2kgqA13 LEU 28 HB2 -0.04 0.06 0.17 -0.04 1.64 1.79 2kgqA13 LEU 28 HB3 -0.03 -0.06 0.02 -0.04 1.64 1.53 2kgqA13 LEU 28 HG -0.00 0.23 0.10 -0.04 1.64 1.92 2kgqA13 LEU 28 HD13 0.04 -0.05 -0.04 -0.04 0.93 0.85 2kgqA13 LEU 28 HD23 0.00 -0.02 -0.01 -0.04 0.89 0.83 2kgqA13 ASP 29 H -0.17 0.62 0.01 -0.55 8.40 8.31 2kgqA13 ASP 29 HA -0.20 0.14 0.79 -0.75 4.63 4.61 2kgqA13 ASP 29 HB2 -0.11 -0.03 0.13 -0.04 2.71 2.66 2kgqA13 ASP 29 HB3 -0.05 -0.03 -0.02 -0.04 2.70 2.56 2kgqA13 LYS 30 H -0.30 0.06 0.30 -0.55 8.42 7.92 2kgqA13 LYS 30 HA -0.32 0.12 0.58 -0.75 4.32 3.95 2kgqA13 LYS 30 HB2 -0.40 -0.12 0.15 -0.04 1.87 1.45 2kgqA13 LYS 30 HB3 -0.83 -0.05 0.13 -0.04 1.79 1.00 2kgqA13 LYS 30 HG2 -0.80 0.07 -0.01 -0.04 1.46 0.67 2kgqA13 LYS 30 HG3 -0.43 -0.02 0.02 -0.04 1.46 0.99 2kgqA13 LYS 30 HD2 -0.34 -0.08 -0.01 -0.04 1.69 1.21 2kgqA13 LYS 30 HD3 -0.87 0.00 0.02 -0.04 1.68 0.79 2kgqA13 LYS 30 HE2 0.01 -0.01 0.04 -0.04 2.99 2.99 2kgqA13 LYS 30 HE3 -0.60 0.06 -0.01 -0.04 2.99 2.39 2kgqA13 HIS 31 H -0.52 0.33 -0.44 -0.55 8.41 7.24 2kgqA13 HIS 31 HA -0.12 0.29 0.32 -0.75 4.63 4.37 2kgqA13 HIS 31 HB2 -0.07 0.10 -0.05 -0.04 3.26 3.20 2kgqA13 HIS 31 HB3 -0.07 -0.08 0.12 -0.04 3.20 3.12 2kgqA13 HIS 31 HD2 -0.00 -0.06 -0.23 -0.04 6.97 6.63 2kgqA13 HIS 31 HE1 -0.00 -0.06 0.02 -0.04 7.75 7.66 2kgqA13 ALA 32 H -0.24 0.03 -0.95 -0.55 8.40 6.70 2kgqA13 ALA 32 HA -0.42 0.14 0.40 -0.75 4.34 3.70 2kgqA13 ALA 32 HB3 -0.23 -0.06 0.01 -0.04 1.41 1.08 2kgqA13 ARG 33 H -0.33 0.32 0.29 -0.55 8.46 8.19 2kgqA13 ARG 33 HA -0.17 0.21 0.55 -0.75 4.34 4.18 2kgqA13 ARG 33 HB2 -0.24 -0.08 0.17 -0.04 1.90 1.71 2kgqA13 ARG 33 HB3 -0.15 0.02 0.04 -0.04 1.80 1.68 2kgqA13 ARG 33 HG2 -0.19 0.12 0.06 -0.04 1.67 1.62 2kgqA13 ARG 33 HG3 -0.35 0.12 0.25 -0.04 1.67 1.64 2kgqA13 ARG 33 HD2 -0.18 -0.23 0.11 -0.04 3.22 2.89 2kgqA13 ARG 33 HD3 -0.11 0.07 0.05 -0.04 3.22 3.19 2kgqA13 SER 34 H -0.14 -0.06 0.09 -0.55 8.46 7.80 2kgqA13 SER 34 HA -0.05 0.29 0.83 -0.75 4.49 4.81 2kgqA13 SER 34 HB2 0.04 -0.10 -0.06 -0.04 3.95 3.79 2kgqA13 SER 34 HB3 0.13 0.03 0.01 -0.04 3.93 4.05 2kgqA13 GLY 35 H -0.12 -0.13 -0.06 -0.55 8.43 7.57 2kgqA13 GLY 35 HA2 -0.08 -0.05 0.26 -0.51 4.01 3.62 2kgqA13 GLY 35 HA3 -0.09 0.13 0.02 -0.51 4.01 3.57 2kgqA13 GLU 36 H 0.01 0.32 0.06 -0.55 8.60 8.44 2kgqA13 GLU 36 HA -0.13 0.23 0.92 -0.75 4.29 4.55 2kgqA13 GLU 36 HB2 0.21 0.04 0.12 -0.04 2.09 2.42 2kgqA13 GLU 36 HB3 -0.18 0.02 -0.06 -0.04 1.99 1.73 2kgqA13 GLU 36 HG2 0.20 -0.10 -0.06 -0.04 2.34 2.34 2kgqA13 GLU 36 HG3 0.01 0.15 -0.09 -0.04 2.34 2.38 2kgqA13 CYS 37 H -0.30 0.23 0.11 -0.55 8.50 8.00 2kgqA13 CYS 37 HA -0.10 0.32 0.87 -0.75 4.58 4.91 2kgqA13 CYS 37 HB2 -0.16 0.03 -0.00 -0.04 2.97 2.80 2kgqA13 CYS 37 HB3 -0.21 -0.00 -0.26 -0.04 2.97 2.46 2kgqA13 PHE 38 H 0.10 0.52 0.24 -0.55 8.34 8.64 2kgqA13 PHE 38 HA 0.11 0.21 0.90 -0.75 4.62 5.08 2kgqA13 PHE 38 HB2 0.03 -0.02 -0.01 -0.04 3.15 3.11 2kgqA13 PHE 38 HB3 0.09 0.04 0.05 -0.04 3.06 3.19 2kgqA13 PHE 38 HD2 0.05 0.07 -0.05 -0.04 7.28 7.31 2kgqA13 PHE 38 HE2 0.05 0.02 -0.08 -0.04 7.38 7.32 2kgqA13 PHE 38 HZ 0.06 -0.08 -0.09 -0.04 7.32 7.17 2kgqA13 TYR 39 H 0.50 0.17 0.13 -0.55 8.29 8.55 2kgqA13 TYR 39 HA 0.07 0.22 0.77 -0.75 4.56 4.87 2kgqA13 TYR 39 HB2 0.07 -0.02 0.13 -0.04 3.06 3.20 2kgqA13 TYR 39 HB3 0.05 0.08 -0.03 -0.04 2.98 3.04 2kgqA13 TYR 39 HD2 0.04 -0.01 -0.06 -0.04 7.15 7.07 2kgqA13 TYR 39 HE2 -0.01 0.04 -0.07 -0.04 6.85 6.77 2kgqA13 ASP 40 H 0.09 0.37 0.18 -0.55 8.40 8.49 2kgqA13 ASP 40 HA 0.09 0.25 0.78 -0.75 4.63 5.00 2kgqA13 ASP 40 HB2 0.05 -0.08 0.19 -0.04 2.71 2.84 2kgqA13 ASP 40 HB3 0.06 0.08 0.01 -0.04 2.70 2.82 2kgqA13 GLU 41 H 0.05 0.17 0.17 -0.55 8.60 8.44 2kgqA13 GLU 41 HA 0.05 0.18 0.48 -0.75 4.29 4.25 2kgqA13 GLU 41 HB2 0.03 -0.03 0.11 -0.04 2.09 2.16 2kgqA13 GLU 41 HB3 0.03 0.07 0.06 -0.04 1.99 2.11 2kgqA13 GLU 41 HG2 0.02 0.05 0.05 -0.04 2.34 2.42 2kgqA13 GLU 41 HG3 0.03 0.06 0.04 -0.04 2.34 2.43 2kgqA13 LYS 42 H 0.04 0.01 -0.13 -0.55 8.42 7.79 2kgqA13 LYS 42 HA 0.03 0.19 0.43 -0.75 4.32 4.21 2kgqA13 LYS 42 HB2 0.03 -0.10 -0.00 -0.04 1.87 1.76 2kgqA13 LYS 42 HB3 0.02 0.08 0.11 -0.04 1.79 1.97 2kgqA13 LYS 42 HG2 0.02 0.09 -0.01 -0.04 1.46 1.52 2kgqA13 LYS 42 HG3 0.03 -0.11 0.05 -0.04 1.46 1.39 2kgqA13 LYS 42 HD2 0.02 -0.04 -0.00 -0.04 1.69 1.63 2kgqA13 LYS 42 HD3 0.02 0.05 0.01 -0.04 1.68 1.72 2kgqA13 LYS 42 HE2 0.02 -0.03 0.00 -0.04 2.99 2.94 2kgqA13 LYS 42 HE3 0.02 0.03 -0.00 -0.04 2.99 2.99 2kgqA13 ARG 43 H 0.07 0.22 -1.07 -0.55 8.46 7.12 2kgqA13 ARG 43 HA 0.13 0.09 0.21 -0.75 4.34 4.01 2kgqA13 ARG 43 HB2 0.05 0.16 0.07 -0.04 1.90 2.14 2kgqA13 ARG 43 HB3 0.08 -0.04 0.12 -0.04 1.80 1.92 2kgqA13 ARG 43 HG2 0.05 0.02 -0.51 -0.04 1.67 1.19 2kgqA13 ARG 43 HG3 0.04 -0.03 -0.09 -0.04 1.67 1.55 2kgqA13 ARG 43 HD2 0.07 0.10 -0.03 -0.04 3.22 3.32 2kgqA13 ARG 43 HD3 0.04 -0.02 -0.00 -0.04 3.22 3.20 2kgqA13 ASN 44 H 0.04 -0.14 -0.61 -0.55 8.53 7.27 2kgqA13 ASN 44 HA -0.00 0.22 0.69 -0.75 4.76 4.90 2kgqA13 ASN 44 HB2 0.00 0.04 -0.05 -0.04 2.88 2.84 2kgqA13 ASN 44 HB3 0.02 0.07 -0.14 -0.04 2.79 2.70 2kgqA13 ASN 44 HD21 0.02 0.07 -0.13 -0.04 7.03 6.95 2kgqA13 ASN 44 HD22 0.03 -0.05 -0.22 -0.04 7.74 7.45 2kgqA13 LEU 45 H -0.07 0.14 -0.02 -0.55 8.37 7.87 2kgqA13 LEU 45 HA -0.32 0.28 0.54 -0.75 4.35 4.09 2kgqA13 LEU 45 HB2 -0.10 -0.11 0.06 -0.04 1.64 1.45 2kgqA13 LEU 45 HB3 -0.22 0.04 -0.19 -0.04 1.64 1.22 2kgqA13 LEU 45 HG -0.15 -0.04 -0.09 -0.04 1.64 1.32 2kgqA13 LEU 45 HD13 -0.08 0.05 -0.22 -0.04 0.93 0.64 2kgqA13 LEU 45 HD23 -0.78 0.03 -0.29 -0.04 0.89 -0.19 2kgqA13 GLN 46 H -0.03 0.77 0.30 -0.55 8.47 8.96 2kgqA13 GLN 46 HA 0.05 0.04 0.52 -0.75 4.36 4.22 2kgqA13 GLN 46 HB2 0.13 0.02 0.11 -0.04 2.15 2.38 2kgqA13 GLN 46 HB3 0.10 -0.00 -0.08 -0.04 2.02 2.00 2kgqA13 GLN 46 HG2 0.04 0.04 -0.11 -0.04 2.40 2.34 2kgqA13 GLN 46 HG3 0.06 -0.02 -0.06 -0.04 2.39 2.33 2kgqA13 GLN 46 HE21 0.07 -0.02 -0.09 -0.04 6.97 6.88 2kgqA13 GLN 46 HE22 0.08 0.01 -0.11 -0.04 7.69 7.62 2kgqA13 CYS 47 H 0.08 0.22 0.17 -0.55 8.50 8.42 2kgqA13 CYS 47 HA 0.02 0.11 0.49 -0.75 4.58 4.45 2kgqA13 CYS 47 HB2 0.09 0.08 0.19 -0.04 2.97 3.29 2kgqA13 CYS 47 HB3 -0.02 0.00 -0.05 -0.04 2.97 2.86 2kgqA13 ILE 48 H 0.13 0.75 0.30 -0.55 8.25 8.87 2kgqA13 ILE 48 HA 0.14 0.18 0.84 -0.75 4.18 4.58 2kgqA13 ILE 48 HB 0.33 0.03 0.17 -0.04 1.89 2.38 2kgqA13 ILE 48 HG12 0.13 -0.05 -0.23 -0.04 1.49 1.30 2kgqA13 ILE 48 HG13 0.27 0.15 -0.20 -0.04 1.21 1.40 2kgqA13 ILE 48 HG23 0.10 -0.02 -0.25 -0.04 0.93 0.72 2kgqA13 ILE 48 HD13 -0.00 -0.01 -0.08 -0.04 0.88 0.74 2kgqA13 CYS 49 H 0.06 0.65 0.25 -0.55 8.50 8.91 2kgqA13 CYS 49 HA -0.10 -0.15 0.52 -0.75 4.58 4.10 2kgqA13 CYS 49 HB2 0.12 0.02 0.12 -0.04 2.97 3.19 2kgqA13 CYS 49 HB3 -0.21 0.04 0.04 -0.04 2.97 2.79 2kgqA13 ASP 50 H -0.09 -0.07 0.31 -0.55 8.40 7.99 2kgqA13 ASP 50 HA 0.10 0.41 1.00 -0.75 4.63 5.38 2kgqA13 ASP 50 HB2 -0.07 0.26 -0.06 -0.04 2.71 2.80 2kgqA13 ASP 50 HB3 0.02 -0.00 0.01 -0.04 2.70 2.68 2kgqA13 TYR 51 H 0.21 0.58 0.25 -0.55 8.29 8.78 2kgqA13 TYR 51 HA -0.09 0.13 0.98 -0.75 4.56 4.82 2kgqA13 TYR 51 HB2 -0.04 0.01 0.30 -0.04 3.06 3.29 2kgqA13 TYR 51 HB3 -0.04 0.01 0.10 -0.04 2.98 3.01 2kgqA13 TYR 51 HD2 -0.03 0.10 -0.12 -0.04 7.15 7.06 2kgqA13 TYR 51 HE2 -0.00 0.00 -0.13 -0.04 6.85 6.68 2kgqA13 CYS 52 H -0.18 0.19 -0.04 -0.55 8.50 7.92 2kgqA13 CYS 52 HA -0.15 0.04 0.34 -0.75 4.58 4.06 2kgqA13 CYS 52 HB2 -0.01 0.07 0.40 -0.04 2.97 3.39 2kgqA13 CYS 52 HB3 -0.02 -0.01 0.04 -0.04 2.97 2.94 2kgqA13 GLU 53 H -0.04 0.65 0.06 -0.55 8.60 8.73 2kgqA13 GLU 53 HA -0.00 0.05 0.47 -0.75 4.29 4.06 2kgqA13 GLU 53 HB2 0.01 0.03 0.08 -0.04 2.09 2.17 2kgqA13 GLU 53 HB3 0.03 -0.07 -0.04 -0.04 1.99 1.86 2kgqA13 GLU 53 HG2 0.02 0.08 0.00 -0.04 2.34 2.40 2kgqA13 GLU 53 HG3 0.02 -0.01 -0.00 -0.04 2.34 2.30 2kgqA13 TYR 54 H 0.20 0.29 0.07 -0.55 8.29 8.30 2kgqA13 TYR 54 HA 0.05 0.11 0.25 -0.75 4.56 4.21 2kgqA13 TYR 54 HB2 0.03 0.01 0.07 -0.04 3.06 3.13 2kgqA13 TYR 54 HB3 0.05 0.01 0.02 -0.04 2.98 3.02 2kgqA13 TYR 54 HD2 0.02 -0.03 -0.00 -0.04 7.15 7.10 2kgqA13 TYR 54 HE2 -0.01 -0.01 -0.03 -0.04 6.85 6.76