============================================================================= 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 -8.096 0.681 -0.528 -99.200 -91.000 TYR 10 0.840 -5.830 2.131 -7.610 -99.200 -91.000 TYR 23 0.840 5.104 11.674 0.121 -99.200 -91.000 HIS 30 0.900 -8.741 9.560 -0.349 -99.200 -91.000 PHE 37 1.000 3.136 -5.077 4.196 -99.200 -91.000 TYR 38 0.840 8.480 -6.594 -1.541 -99.200 -91.000 TYR 50 0.840 -8.560 3.245 6.434 -99.200 -91.000 TYR 53 0.840 2.391 3.651 11.227 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2kgqA16 ASP 2 HA 0.01 -0.04 0.19 -0.75 4.63 4.03 2kgqA16 ASP 2 HB2 -0.01 0.00 0.02 -0.04 2.71 2.68 2kgqA16 ASP 2 HB3 -0.01 0.04 -0.01 -0.04 2.70 2.68 2kgqA16 LYS 3 H -0.00 0.24 0.12 -0.55 8.42 8.22 2kgqA16 LYS 3 HA -0.02 0.12 0.41 -0.75 4.32 4.07 2kgqA16 LYS 3 HB2 -0.02 -0.03 0.08 -0.04 1.87 1.86 2kgqA16 LYS 3 HB3 -0.04 0.03 0.06 -0.04 1.79 1.80 2kgqA16 LYS 3 HG2 -0.01 -0.01 0.13 -0.04 1.46 1.53 2kgqA16 LYS 3 HG3 -0.02 0.00 0.06 -0.04 1.46 1.46 2kgqA16 LYS 3 HD2 -0.03 0.03 0.05 -0.04 1.69 1.69 2kgqA16 LYS 3 HD3 -0.02 -0.00 -0.02 -0.04 1.68 1.59 2kgqA16 LYS 3 HE2 -0.02 -0.01 0.02 -0.04 2.99 2.94 2kgqA16 LYS 3 HE3 -0.02 0.00 0.02 -0.04 2.99 2.95 2kgqA16 CYS 4 H 0.03 0.07 -0.25 -0.55 8.50 7.80 2kgqA16 CYS 4 HA 0.08 0.07 0.41 -0.75 4.58 4.39 2kgqA16 CYS 4 HB2 0.10 0.01 -0.02 -0.04 2.97 3.01 2kgqA16 CYS 4 HB3 0.15 0.06 0.17 -0.04 2.97 3.31 2kgqA16 LYS 5 H 0.06 0.26 -0.49 -0.55 8.42 7.69 2kgqA16 LYS 5 HA 0.16 0.12 0.71 -0.75 4.32 4.56 2kgqA16 LYS 5 HB2 0.03 0.13 0.07 -0.04 1.87 2.06 2kgqA16 LYS 5 HB3 0.06 -0.06 -0.10 -0.04 1.79 1.65 2kgqA16 LYS 5 HG2 0.08 -0.08 -0.10 -0.04 1.46 1.31 2kgqA16 LYS 5 HG3 0.04 -0.04 -0.06 -0.04 1.46 1.35 2kgqA16 LYS 5 HD2 0.14 0.06 -0.16 -0.04 1.69 1.69 2kgqA16 LYS 5 HD3 0.15 0.01 -0.21 -0.04 1.68 1.60 2kgqA16 LYS 5 HE2 0.21 -0.10 -0.05 -0.04 2.99 3.01 2kgqA16 LYS 5 HE3 0.13 -0.04 -0.13 -0.04 2.99 2.91 2kgqA16 LYS 6 H 0.19 0.57 0.22 -0.55 8.42 8.84 2kgqA16 LYS 6 HA 0.01 0.09 0.82 -0.75 4.32 4.49 2kgqA16 LYS 6 HB2 0.25 0.01 0.06 -0.04 1.87 2.15 2kgqA16 LYS 6 HB3 -0.06 -0.01 -0.00 -0.04 1.79 1.68 2kgqA16 LYS 6 HG2 -0.04 0.06 -0.02 -0.04 1.46 1.42 2kgqA16 LYS 6 HG3 -0.01 0.12 -0.52 -0.04 1.46 1.01 2kgqA16 LYS 6 HD2 -0.10 -0.05 -0.02 -0.04 1.69 1.48 2kgqA16 LYS 6 HD3 -0.15 -0.01 -0.03 -0.04 1.68 1.44 2kgqA16 LYS 6 HE2 0.10 -0.03 -0.06 -0.04 2.99 2.96 2kgqA16 LYS 6 HE3 -0.33 -0.04 -0.04 -0.04 2.99 2.53 2kgqA16 VAL 7 H -0.02 0.16 0.12 -0.55 8.24 7.95 2kgqA16 VAL 7 HA 0.10 0.08 0.63 -0.75 4.13 4.19 2kgqA16 VAL 7 HB -0.02 0.01 0.11 -0.04 2.12 2.18 2kgqA16 VAL 7 HG13 0.05 -0.02 -0.18 -0.04 0.97 0.78 2kgqA16 VAL 7 HG23 0.01 0.01 -0.05 -0.04 0.95 0.89 2kgqA16 TYR 8 H 0.21 0.65 0.28 -0.55 8.29 8.87 2kgqA16 TYR 8 HA 0.06 0.19 0.93 -0.75 4.56 4.99 2kgqA16 TYR 8 HB2 0.01 0.05 0.22 -0.04 3.06 3.30 2kgqA16 TYR 8 HB3 -0.00 0.02 0.17 -0.04 2.98 3.12 2kgqA16 TYR 8 HD2 0.01 0.00 -0.02 -0.04 7.15 7.10 2kgqA16 TYR 8 HE2 0.10 0.01 -0.03 -0.04 6.85 6.89 2kgqA16 GLU 9 H 0.05 0.19 -0.10 -0.55 8.60 8.19 2kgqA16 GLU 9 HA 0.11 -0.03 0.43 -0.75 4.29 4.05 2kgqA16 GLU 9 HB2 0.04 0.08 0.02 -0.04 2.09 2.19 2kgqA16 GLU 9 HB3 0.04 -0.06 0.13 -0.04 1.99 2.05 2kgqA16 GLU 9 HG2 0.02 0.01 -0.05 -0.04 2.34 2.28 2kgqA16 GLU 9 HG3 0.02 0.05 0.00 -0.04 2.34 2.37 2kgqA16 ASN 10 H 0.04 0.10 0.18 -0.55 8.53 8.30 2kgqA16 ASN 10 HA -0.07 0.00 0.36 -0.75 4.76 4.30 2kgqA16 ASN 10 HB2 0.09 0.22 0.26 -0.04 2.88 3.41 2kgqA16 ASN 10 HB3 -0.11 -0.03 0.16 -0.04 2.79 2.78 2kgqA16 ASN 10 HD21 0.08 0.04 -0.07 -0.04 7.03 7.05 2kgqA16 ASN 10 HD22 0.05 -0.04 -0.11 -0.04 7.74 7.60 2kgqA16 TYR 11 H 0.15 -0.06 -0.29 -0.55 8.29 7.54 2kgqA16 TYR 11 HA 0.01 0.17 0.63 -0.75 4.56 4.62 2kgqA16 TYR 11 HB2 0.06 0.23 -0.03 -0.04 3.06 3.29 2kgqA16 TYR 11 HB3 0.00 -0.11 0.16 -0.04 2.98 3.00 2kgqA16 TYR 11 HD2 0.04 0.08 -0.19 -0.04 7.15 7.04 2kgqA16 TYR 11 HE2 0.03 -0.03 -0.03 -0.04 6.85 6.77 2kgqA16 PRO 12 HA 0.04 0.20 0.73 -0.51 4.44 4.90 2kgqA16 PRO 12 HB2 0.01 -0.04 0.04 -0.04 2.28 2.25 2kgqA16 PRO 12 HB3 0.03 0.22 -0.00 -0.04 2.02 2.22 2kgqA16 PRO 12 HG2 0.02 0.05 0.07 -0.04 2.03 2.13 2kgqA16 PRO 12 HG3 0.05 -0.04 0.08 -0.04 2.03 2.08 2kgqA16 PRO 12 HD2 -0.01 0.18 0.07 -0.04 3.68 3.88 2kgqA16 PRO 12 HD3 0.02 -0.22 0.16 -0.04 3.65 3.57 2kgqA16 VAL 13 H 0.01 0.25 0.21 -0.55 8.24 8.16 2kgqA16 VAL 13 HA 0.00 0.23 0.89 -0.75 4.13 4.50 2kgqA16 VAL 13 HB 0.01 -0.08 -0.00 -0.04 2.12 2.01 2kgqA16 VAL 13 HG13 0.00 -0.04 0.04 -0.04 0.97 0.93 2kgqA16 VAL 13 HG23 0.02 0.11 -0.40 -0.04 0.95 0.64 2kgqA16 SER 14 H 0.00 0.27 0.16 -0.55 8.46 8.34 2kgqA16 SER 14 HA 0.01 0.10 0.40 -0.75 4.49 4.25 2kgqA16 SER 14 HB2 0.01 0.06 0.15 -0.04 3.95 4.13 2kgqA16 SER 14 HB3 0.00 0.01 0.08 -0.04 3.93 3.98 2kgqA16 LYS 15 H -0.00 0.08 -0.34 -0.55 8.42 7.60 2kgqA16 LYS 15 HA -0.00 0.10 0.36 -0.75 4.32 4.02 2kgqA16 LYS 15 HB2 0.00 0.01 -0.04 -0.04 1.87 1.80 2kgqA16 LYS 15 HB3 -0.01 0.04 0.01 -0.04 1.79 1.79 2kgqA16 LYS 15 HG2 -0.00 0.04 0.02 -0.04 1.46 1.47 2kgqA16 LYS 15 HG3 -0.00 -0.08 0.03 -0.04 1.46 1.37 2kgqA16 LYS 15 HD2 0.00 0.02 -0.02 -0.04 1.69 1.66 2kgqA16 LYS 15 HD3 -0.01 0.02 -0.00 -0.04 1.68 1.65 2kgqA16 LYS 15 HE2 -0.00 0.01 -0.00 -0.04 2.99 2.95 2kgqA16 LYS 15 HE3 -0.00 -0.02 0.00 -0.04 2.99 2.93 2kgqA16 CYS 16 H -0.01 0.48 -0.48 -0.55 8.50 7.95 2kgqA16 CYS 16 HA -0.02 0.01 0.31 -0.75 4.58 4.12 2kgqA16 CYS 16 HB2 -0.05 0.09 0.04 -0.04 2.97 3.00 2kgqA16 CYS 16 HB3 -0.05 -0.05 -0.03 -0.04 2.97 2.79 2kgqA16 GLN 17 H -0.02 0.46 -0.39 -0.55 8.47 7.98 2kgqA16 GLN 17 HA -0.02 -0.02 0.25 -0.75 4.36 3.82 2kgqA16 GLN 17 HB2 0.06 -0.06 0.11 -0.04 2.15 2.22 2kgqA16 GLN 17 HB3 0.02 0.04 0.18 -0.04 2.02 2.23 2kgqA16 GLN 17 HG2 0.00 -0.01 -0.05 -0.04 2.40 2.30 2kgqA16 GLN 17 HG3 0.02 -0.08 -0.30 -0.04 2.39 1.99 2kgqA16 GLN 17 HE21 0.01 -0.03 -0.05 -0.04 6.97 6.85 2kgqA16 GLN 17 HE22 0.01 -0.03 -0.04 -0.04 7.69 7.60 2kgqA16 LEU 18 H -0.02 0.24 -1.24 -0.55 8.37 6.81 2kgqA16 LEU 18 HA -0.00 0.14 0.88 -0.75 4.35 4.62 2kgqA16 LEU 18 HB2 -0.01 0.23 0.26 -0.04 1.64 2.08 2kgqA16 LEU 18 HB3 -0.01 -0.20 0.16 -0.04 1.64 1.55 2kgqA16 LEU 18 HG -0.00 0.02 -0.17 -0.04 1.64 1.45 2kgqA16 LEU 18 HD13 -0.01 0.02 0.04 -0.04 0.93 0.93 2kgqA16 LEU 18 HD23 -0.01 0.01 0.04 -0.04 0.89 0.89 2kgqA16 ALA 19 H -0.01 0.30 0.17 -0.55 8.40 8.32 2kgqA16 ALA 19 HA -0.06 0.07 0.39 -0.75 4.34 3.98 2kgqA16 ALA 19 HB3 -0.03 0.03 0.15 -0.04 1.41 1.52 2kgqA16 ASN 20 H -0.00 -0.11 -1.09 -0.55 8.53 6.79 2kgqA16 ASN 20 HA 0.09 0.15 0.60 -0.75 4.76 4.84 2kgqA16 ASN 20 HB2 -0.01 -0.04 0.08 -0.04 2.88 2.87 2kgqA16 ASN 20 HB3 -0.02 0.04 0.01 -0.04 2.79 2.78 2kgqA16 ASN 20 HD21 -0.02 0.01 0.02 -0.04 7.03 7.00 2kgqA16 ASN 20 HD22 -0.00 0.03 0.00 -0.04 7.74 7.73 2kgqA16 GLN 21 H -0.00 0.22 0.14 -0.55 8.47 8.28 2kgqA16 GLN 21 HA 0.02 0.02 0.43 -0.75 4.36 4.08 2kgqA16 GLN 21 HB2 -0.01 0.19 0.15 -0.04 2.15 2.44 2kgqA16 GLN 21 HB3 -0.00 -0.08 -0.06 -0.04 2.02 1.84 2kgqA16 GLN 21 HG2 -0.02 -0.11 0.14 -0.04 2.40 2.36 2kgqA16 GLN 21 HG3 -0.02 0.09 0.11 -0.04 2.39 2.53 2kgqA16 GLN 21 HE21 -0.06 -0.01 0.00 -0.04 6.97 6.86 2kgqA16 GLN 21 HE22 -0.07 0.02 -0.01 -0.04 7.69 7.59 2kgqA16 CYS 22 H -0.01 0.50 -0.21 -0.55 8.50 8.23 2kgqA16 CYS 22 HA -0.03 -0.02 0.27 -0.75 4.58 4.04 2kgqA16 CYS 22 HB2 -0.06 0.16 0.09 -0.04 2.97 3.12 2kgqA16 CYS 22 HB3 -0.07 -0.07 -0.24 -0.04 2.97 2.55 2kgqA16 ASN 23 H -0.02 0.34 -0.15 -0.55 8.53 8.15 2kgqA16 ASN 23 HA -0.12 -0.11 0.02 -0.75 4.76 3.80 2kgqA16 ASN 23 HB2 -0.18 -0.14 -0.08 -0.04 2.88 2.45 2kgqA16 ASN 23 HB3 -0.09 0.29 0.21 -0.04 2.79 3.16 2kgqA16 ASN 23 HD21 -0.24 0.00 -0.02 -0.04 7.03 6.73 2kgqA16 ASN 23 HD22 -0.17 -0.06 0.01 -0.04 7.74 7.47 2kgqA16 TYR 24 H 0.14 0.48 -0.17 -0.55 8.29 8.19 2kgqA16 TYR 24 HA -0.06 0.07 0.42 -0.75 4.56 4.24 2kgqA16 TYR 24 HB2 -0.05 0.19 0.18 -0.04 3.06 3.35 2kgqA16 TYR 24 HB3 -0.04 -0.03 -0.05 -0.04 2.98 2.82 2kgqA16 TYR 24 HD2 -0.04 0.10 0.05 -0.04 7.15 7.22 2kgqA16 TYR 24 HE2 -0.03 -0.02 0.00 -0.04 6.85 6.76 2kgqA16 ASP 25 H 0.07 0.71 -0.03 -0.55 8.40 8.61 2kgqA16 ASP 25 HA -0.00 0.02 0.40 -0.75 4.63 4.30 2kgqA16 ASP 25 HB2 -0.01 0.09 0.11 -0.04 2.71 2.86 2kgqA16 ASP 25 HB3 -0.01 -0.07 0.00 -0.04 2.70 2.59 2kgqA16 CYS 26 H -0.08 0.68 -0.19 -0.55 8.50 8.37 2kgqA16 CYS 26 HA -0.23 -0.06 0.43 -0.75 4.58 3.96 2kgqA16 CYS 26 HB2 -0.14 0.18 0.10 -0.04 2.97 3.07 2kgqA16 CYS 26 HB3 -0.20 -0.18 -0.03 -0.04 2.97 2.52 2kgqA16 LYS 27 H -0.15 0.54 -0.36 -0.55 8.42 7.91 2kgqA16 LYS 27 HA -0.16 0.00 0.29 -0.75 4.32 3.71 2kgqA16 LYS 27 HB2 -0.15 0.15 0.18 -0.04 1.87 2.01 2kgqA16 LYS 27 HB3 -0.12 -0.08 -0.02 -0.04 1.79 1.53 2kgqA16 LYS 27 HG2 -0.17 0.03 0.04 -0.04 1.46 1.33 2kgqA16 LYS 27 HG3 -0.19 -0.03 -0.01 -0.04 1.46 1.19 2kgqA16 LYS 27 HD2 -0.28 0.05 -0.05 -0.04 1.69 1.37 2kgqA16 LYS 27 HD3 -0.39 -0.04 -0.15 -0.04 1.68 1.06 2kgqA16 LYS 27 HE2 -0.24 -0.02 -0.00 -0.04 2.99 2.69 2kgqA16 LYS 27 HE3 -0.18 -0.01 0.01 -0.04 2.99 2.76 2kgqA16 LEU 28 H -0.10 0.38 -0.31 -0.55 8.37 7.78 2kgqA16 LEU 28 HA -0.06 0.03 0.47 -0.75 4.35 4.04 2kgqA16 LEU 28 HB2 -0.06 0.10 0.16 -0.04 1.64 1.80 2kgqA16 LEU 28 HB3 -0.04 -0.07 0.04 -0.04 1.64 1.53 2kgqA16 LEU 28 HG -0.01 0.24 0.09 -0.04 1.64 1.92 2kgqA16 LEU 28 HD13 0.03 -0.05 -0.05 -0.04 0.93 0.82 2kgqA16 LEU 28 HD23 0.01 -0.02 -0.01 -0.04 0.89 0.83 2kgqA16 ASP 29 H -0.23 0.49 -0.06 -0.55 8.40 8.06 2kgqA16 ASP 29 HA -0.28 0.13 0.79 -0.75 4.63 4.52 2kgqA16 ASP 29 HB2 -0.32 -0.08 0.15 -0.04 2.71 2.42 2kgqA16 ASP 29 HB3 -0.44 -0.02 -0.01 -0.04 2.70 2.18 2kgqA16 LYS 30 H -0.43 0.15 0.31 -0.55 8.42 7.90 2kgqA16 LYS 30 HA -0.52 0.17 0.68 -0.75 4.32 3.89 2kgqA16 LYS 30 HB2 -0.51 -0.15 0.08 -0.04 1.87 1.26 2kgqA16 LYS 30 HB3 -1.15 0.00 0.14 -0.04 1.79 0.75 2kgqA16 LYS 30 HG2 -0.53 -0.04 0.08 -0.04 1.46 0.93 2kgqA16 LYS 30 HG3 -0.66 -0.01 0.03 -0.04 1.46 0.77 2kgqA16 LYS 30 HD2 -0.77 0.02 -0.04 -0.04 1.69 0.86 2kgqA16 LYS 30 HD3 -0.60 0.03 -0.53 -0.04 1.68 0.54 2kgqA16 LYS 30 HE2 -0.43 0.02 -0.05 -0.04 2.99 2.49 2kgqA16 LYS 30 HE3 -1.00 0.03 -0.09 -0.04 2.99 1.89 2kgqA16 HIS 31 H -0.55 0.34 -0.33 -0.55 8.41 7.33 2kgqA16 HIS 31 HA -0.15 0.27 0.37 -0.75 4.63 4.36 2kgqA16 HIS 31 HB2 -0.13 0.12 -0.09 -0.04 3.26 3.12 2kgqA16 HIS 31 HB3 -0.11 -0.09 0.14 -0.04 3.20 3.10 2kgqA16 HIS 31 HD2 -0.07 0.06 0.02 -0.04 6.97 6.94 2kgqA16 HIS 31 HE1 -0.04 -0.07 -0.02 -0.04 7.75 7.58 2kgqA16 ALA 32 H -0.25 0.02 -0.87 -0.55 8.40 6.75 2kgqA16 ALA 32 HA -0.35 0.15 0.39 -0.75 4.34 3.78 2kgqA16 ALA 32 HB3 -0.19 -0.06 0.03 -0.04 1.41 1.15 2kgqA16 ARG 33 H -0.25 0.34 0.29 -0.55 8.46 8.28 2kgqA16 ARG 33 HA -0.16 0.20 0.50 -0.75 4.34 4.12 2kgqA16 ARG 33 HB2 -0.14 -0.10 0.12 -0.04 1.90 1.74 2kgqA16 ARG 33 HB3 -0.13 0.02 0.03 -0.04 1.80 1.68 2kgqA16 ARG 33 HG2 -0.13 0.13 0.08 -0.04 1.67 1.71 2kgqA16 ARG 33 HG3 -0.21 0.13 0.24 -0.04 1.67 1.79 2kgqA16 ARG 33 HD2 0.01 -0.10 0.10 -0.04 3.22 3.19 2kgqA16 ARG 33 HD3 -0.03 0.08 0.06 -0.04 3.22 3.29 2kgqA16 SER 34 H -0.19 -0.07 0.06 -0.55 8.46 7.71 2kgqA16 SER 34 HA -0.24 0.29 0.82 -0.75 4.49 4.61 2kgqA16 SER 34 HB2 -0.55 0.07 -0.05 -0.04 3.95 3.38 2kgqA16 SER 34 HB3 -0.48 -0.11 -0.07 -0.04 3.93 3.23 2kgqA16 GLY 35 H -0.15 -0.13 -0.08 -0.55 8.43 7.52 2kgqA16 GLY 35 HA2 -0.06 -0.03 0.29 -0.51 4.01 3.69 2kgqA16 GLY 35 HA3 -0.10 0.13 0.06 -0.51 4.01 3.59 2kgqA16 GLU 36 H 0.03 0.43 0.10 -0.55 8.60 8.61 2kgqA16 GLU 36 HA -0.14 0.21 0.97 -0.75 4.29 4.58 2kgqA16 GLU 36 HB2 0.21 0.02 0.06 -0.04 2.09 2.34 2kgqA16 GLU 36 HB3 -0.21 0.03 -0.00 -0.04 1.99 1.76 2kgqA16 GLU 36 HG2 0.11 -0.10 -0.10 -0.04 2.34 2.20 2kgqA16 GLU 36 HG3 -0.05 0.24 -0.29 -0.04 2.34 2.19 2kgqA16 CYS 37 H -0.29 0.19 0.15 -0.55 8.50 8.00 2kgqA16 CYS 37 HA -0.08 0.32 0.97 -0.75 4.58 5.04 2kgqA16 CYS 37 HB2 -0.20 0.03 -0.02 -0.04 2.97 2.73 2kgqA16 CYS 37 HB3 -0.24 -0.01 -0.24 -0.04 2.97 2.43 2kgqA16 PHE 38 H 0.06 0.48 0.26 -0.55 8.34 8.59 2kgqA16 PHE 38 HA -0.06 0.20 0.88 -0.75 4.62 4.89 2kgqA16 PHE 38 HB2 0.01 -0.02 -0.03 -0.04 3.15 3.06 2kgqA16 PHE 38 HB3 0.07 0.03 0.03 -0.04 3.06 3.14 2kgqA16 PHE 38 HD2 0.05 0.03 -0.08 -0.04 7.28 7.24 2kgqA16 PHE 38 HE2 0.05 0.02 -0.10 -0.04 7.38 7.31 2kgqA16 PHE 38 HZ 0.06 -0.07 -0.10 -0.04 7.32 7.17 2kgqA16 TYR 39 H 0.48 0.17 0.12 -0.55 8.29 8.52 2kgqA16 TYR 39 HA 0.07 0.23 0.74 -0.75 4.56 4.85 2kgqA16 TYR 39 HB2 0.07 -0.01 0.11 -0.04 3.06 3.19 2kgqA16 TYR 39 HB3 0.04 0.06 -0.04 -0.04 2.98 3.01 2kgqA16 TYR 39 HD2 0.05 0.01 -0.02 -0.04 7.15 7.14 2kgqA16 TYR 39 HE2 -0.01 0.02 -0.04 -0.04 6.85 6.78 2kgqA16 ASP 40 H 0.11 0.44 0.19 -0.55 8.40 8.59 2kgqA16 ASP 40 HA 0.09 0.23 0.71 -0.75 4.63 4.91 2kgqA16 ASP 40 HB2 0.06 0.02 0.10 -0.04 2.71 2.85 2kgqA16 ASP 40 HB3 0.05 -0.15 0.19 -0.04 2.70 2.74 2kgqA16 GLU 41 H 0.05 0.18 0.16 -0.55 8.60 8.44 2kgqA16 GLU 41 HA 0.04 0.17 0.44 -0.75 4.29 4.18 2kgqA16 GLU 41 HB2 0.03 -0.03 0.10 -0.04 2.09 2.15 2kgqA16 GLU 41 HB3 0.03 0.07 0.07 -0.04 1.99 2.11 2kgqA16 GLU 41 HG2 0.03 -0.06 0.11 -0.04 2.34 2.38 2kgqA16 GLU 41 HG3 0.02 0.04 0.05 -0.04 2.34 2.42 2kgqA16 LYS 42 H 0.04 0.01 -0.23 -0.55 8.42 7.69 2kgqA16 LYS 42 HA 0.03 0.19 0.45 -0.75 4.32 4.24 2kgqA16 LYS 42 HB2 0.03 -0.10 -0.01 -0.04 1.87 1.76 2kgqA16 LYS 42 HB3 0.02 0.08 0.11 -0.04 1.79 1.96 2kgqA16 LYS 42 HG2 0.02 0.08 -0.02 -0.04 1.46 1.51 2kgqA16 LYS 42 HG3 0.03 -0.11 0.03 -0.04 1.46 1.37 2kgqA16 LYS 42 HD2 0.02 -0.03 -0.01 -0.04 1.69 1.63 2kgqA16 LYS 42 HD3 0.02 0.05 0.00 -0.04 1.68 1.71 2kgqA16 LYS 42 HE2 0.01 0.04 -0.01 -0.04 2.99 3.00 2kgqA16 LYS 42 HE3 0.02 -0.04 0.00 -0.04 2.99 2.93 2kgqA16 ARG 43 H 0.07 0.33 -0.94 -0.55 8.46 7.36 2kgqA16 ARG 43 HA 0.12 0.08 0.22 -0.75 4.34 4.00 2kgqA16 ARG 43 HB2 0.05 0.16 0.07 -0.04 1.90 2.14 2kgqA16 ARG 43 HB3 0.07 -0.05 0.12 -0.04 1.80 1.90 2kgqA16 ARG 43 HG2 0.04 0.01 -0.52 -0.04 1.67 1.16 2kgqA16 ARG 43 HG3 0.03 -0.03 -0.10 -0.04 1.67 1.54 2kgqA16 ARG 43 HD2 0.06 0.11 -0.04 -0.04 3.22 3.30 2kgqA16 ARG 43 HD3 0.03 -0.02 -0.01 -0.04 3.22 3.17 2kgqA16 ASN 44 H 0.06 -0.13 -0.61 -0.55 8.53 7.30 2kgqA16 ASN 44 HA 0.03 0.20 0.68 -0.75 4.76 4.92 2kgqA16 ASN 44 HB2 0.03 -0.03 -0.11 -0.04 2.88 2.73 2kgqA16 ASN 44 HB3 0.02 -0.03 -0.22 -0.04 2.79 2.52 2kgqA16 ASN 44 HD21 0.01 -0.05 -0.08 -0.04 7.03 6.88 2kgqA16 ASN 44 HD22 0.01 0.06 -0.04 -0.04 7.74 7.72 2kgqA16 LEU 45 H -0.02 0.14 -0.02 -0.55 8.37 7.94 2kgqA16 LEU 45 HA -0.19 0.31 0.62 -0.75 4.35 4.34 2kgqA16 LEU 45 HB2 -0.07 -0.08 0.06 -0.04 1.64 1.50 2kgqA16 LEU 45 HB3 -0.20 0.04 -0.18 -0.04 1.64 1.26 2kgqA16 LEU 45 HG -0.04 -0.04 -0.07 -0.04 1.64 1.45 2kgqA16 LEU 45 HD13 -0.05 0.01 -0.14 -0.04 0.93 0.71 2kgqA16 LEU 45 HD23 -0.35 0.02 -0.31 -0.04 0.89 0.21 2kgqA16 GLN 46 H -0.01 0.64 0.27 -0.55 8.47 8.81 2kgqA16 GLN 46 HA 0.05 0.05 0.58 -0.75 4.36 4.29 2kgqA16 GLN 46 HB2 0.10 0.02 0.08 -0.04 2.15 2.30 2kgqA16 GLN 46 HB3 0.08 0.01 -0.12 -0.04 2.02 1.95 2kgqA16 GLN 46 HG2 0.04 0.03 -0.17 -0.04 2.40 2.26 2kgqA16 GLN 46 HG3 0.05 -0.01 -0.06 -0.04 2.39 2.32 2kgqA16 GLN 46 HE21 0.03 -0.04 -0.12 -0.04 6.97 6.80 2kgqA16 GLN 46 HE22 0.03 0.00 -0.06 -0.04 7.69 7.62 2kgqA16 CYS 47 H 0.09 0.18 0.04 -0.55 8.50 8.26 2kgqA16 CYS 47 HA 0.04 0.09 0.49 -0.75 4.58 4.45 2kgqA16 CYS 47 HB2 0.12 0.11 0.17 -0.04 2.97 3.33 2kgqA16 CYS 47 HB3 0.03 -0.01 -0.04 -0.04 2.97 2.91 2kgqA16 ILE 48 H 0.15 0.67 0.29 -0.55 8.25 8.81 2kgqA16 ILE 48 HA 0.19 0.17 0.94 -0.75 4.18 4.72 2kgqA16 ILE 48 HB 0.37 0.04 0.16 -0.04 1.89 2.42 2kgqA16 ILE 48 HG12 0.13 -0.06 -0.28 -0.04 1.49 1.24 2kgqA16 ILE 48 HG13 0.31 0.13 -0.13 -0.04 1.21 1.47 2kgqA16 ILE 48 HG23 0.11 -0.01 -0.31 -0.04 0.93 0.68 2kgqA16 ILE 48 HD13 -0.05 -0.01 -0.12 -0.04 0.88 0.66 2kgqA16 CYS 49 H 0.30 0.47 0.26 -0.55 8.50 8.98 2kgqA16 CYS 49 HA 0.02 -0.16 0.61 -0.75 4.58 4.30 2kgqA16 CYS 49 HB2 0.37 0.11 0.14 -0.04 2.97 3.55 2kgqA16 CYS 49 HB3 -0.07 0.01 0.04 -0.04 2.97 2.91 2kgqA16 ASP 50 H 0.00 -0.10 0.27 -0.55 8.40 8.02 2kgqA16 ASP 50 HA 0.23 0.45 0.92 -0.75 4.63 5.48 2kgqA16 ASP 50 HB2 0.18 0.30 -0.08 -0.04 2.71 3.07 2kgqA16 ASP 50 HB3 0.15 -0.01 -0.05 -0.04 2.70 2.75 2kgqA16 TYR 51 H 0.34 0.46 0.17 -0.55 8.29 8.70 2kgqA16 TYR 51 HA 0.04 0.13 0.98 -0.75 4.56 4.95 2kgqA16 TYR 51 HB2 0.05 0.01 0.27 -0.04 3.06 3.34 2kgqA16 TYR 51 HB3 0.04 -0.02 0.07 -0.04 2.98 3.03 2kgqA16 TYR 51 HD2 0.05 0.09 -0.09 -0.04 7.15 7.15 2kgqA16 TYR 51 HE2 0.11 0.01 -0.10 -0.04 6.85 6.83 2kgqA16 CYS 52 H 0.05 0.20 -0.02 -0.55 8.50 8.18 2kgqA16 CYS 52 HA 0.10 0.05 0.35 -0.75 4.58 4.32 2kgqA16 CYS 52 HB2 0.10 0.03 0.47 -0.04 2.97 3.53 2kgqA16 CYS 52 HB3 0.07 -0.01 0.05 -0.04 2.97 3.04 2kgqA16 GLU 53 H 0.12 0.54 0.08 -0.55 8.60 8.79 2kgqA16 GLU 53 HA 0.02 0.04 0.53 -0.75 4.29 4.13 2kgqA16 GLU 53 HB2 0.07 0.04 0.10 -0.04 2.09 2.26 2kgqA16 GLU 53 HB3 0.02 -0.04 -0.03 -0.04 1.99 1.90 2kgqA16 GLU 53 HG2 0.02 0.04 0.03 -0.04 2.34 2.38 2kgqA16 GLU 53 HG3 0.01 0.00 -0.01 -0.04 2.34 2.30 2kgqA16 TYR 54 H -0.21 0.20 0.04 -0.55 8.29 7.77 2kgqA16 TYR 54 HA 0.06 0.15 0.28 -0.75 4.56 4.29 2kgqA16 TYR 54 HB2 0.06 0.00 -0.06 -0.04 3.06 3.02 2kgqA16 TYR 54 HB3 0.04 0.04 -0.52 -0.04 2.98 2.50 2kgqA16 TYR 54 HD2 0.02 0.11 -0.13 -0.04 7.15 7.12 2kgqA16 TYR 54 HE2 0.00 0.01 -0.02 -0.04 6.85 6.81