============================================================================= 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 -7.624 0.799 -1.276 -99.200 -91.000 TYR 10 0.840 -6.164 1.555 -7.347 -99.200 -91.000 TYR 23 0.840 5.075 11.706 0.282 -99.200 -91.000 HIS 30 0.900 -8.912 9.323 -0.389 -99.200 -91.000 PHE 37 1.000 3.898 -4.638 4.098 -99.200 -91.000 TYR 38 0.840 8.585 -6.689 -2.456 -99.200 -91.000 TYR 50 0.840 -8.469 3.459 6.018 -99.200 -91.000 TYR 53 0.840 1.330 3.832 11.806 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2kgqA12 ASP 2 HA -0.01 0.00 0.21 -0.75 4.63 4.08 2kgqA12 ASP 2 HB2 0.01 -0.05 -0.02 -0.04 2.71 2.61 2kgqA12 ASP 2 HB3 -0.00 -0.09 0.06 -0.04 2.70 2.62 2kgqA12 LYS 3 H -0.02 0.12 0.13 -0.55 8.42 8.10 2kgqA12 LYS 3 HA -0.04 0.18 0.47 -0.75 4.32 4.18 2kgqA12 LYS 3 HB2 -0.06 0.06 0.08 -0.04 1.87 1.91 2kgqA12 LYS 3 HB3 -0.04 0.00 0.14 -0.04 1.79 1.86 2kgqA12 LYS 3 HG2 -0.03 -0.14 0.14 -0.04 1.46 1.39 2kgqA12 LYS 3 HG3 -0.05 0.07 -0.16 -0.04 1.46 1.28 2kgqA12 LYS 3 HD2 -0.05 0.04 0.00 -0.04 1.69 1.64 2kgqA12 LYS 3 HD3 -0.03 -0.00 0.04 -0.04 1.68 1.65 2kgqA12 LYS 3 HE2 -0.04 0.03 -0.02 -0.04 2.99 2.92 2kgqA12 LYS 3 HE3 -0.03 0.02 0.01 -0.04 2.99 2.95 2kgqA12 CYS 4 H -0.01 -0.00 -0.21 -0.55 8.50 7.73 2kgqA12 CYS 4 HA -0.00 0.09 0.38 -0.75 4.58 4.28 2kgqA12 CYS 4 HB2 0.02 0.04 0.01 -0.04 2.97 3.00 2kgqA12 CYS 4 HB3 0.05 0.06 0.27 -0.04 2.97 3.31 2kgqA12 LYS 5 H 0.01 0.30 -0.95 -0.55 8.42 7.23 2kgqA12 LYS 5 HA 0.12 0.21 0.88 -0.75 4.32 4.77 2kgqA12 LYS 5 HB2 0.02 0.22 0.09 -0.04 1.87 2.15 2kgqA12 LYS 5 HB3 0.05 -0.10 -0.07 -0.04 1.79 1.64 2kgqA12 LYS 5 HG2 0.04 -0.09 -0.14 -0.04 1.46 1.23 2kgqA12 LYS 5 HG3 0.03 -0.02 -0.05 -0.04 1.46 1.38 2kgqA12 LYS 5 HD2 0.10 0.06 -0.16 -0.04 1.69 1.65 2kgqA12 LYS 5 HD3 0.08 0.04 -0.19 -0.04 1.68 1.58 2kgqA12 LYS 5 HE2 0.12 -0.17 -0.01 -0.04 2.99 2.88 2kgqA12 LYS 5 HE3 0.06 -0.08 -0.09 -0.04 2.99 2.84 2kgqA12 LYS 6 H 0.14 0.53 0.23 -0.55 8.42 8.76 2kgqA12 LYS 6 HA -0.02 0.08 0.78 -0.75 4.32 4.41 2kgqA12 LYS 6 HB2 0.16 -0.02 0.04 -0.04 1.87 2.01 2kgqA12 LYS 6 HB3 -0.13 0.02 0.00 -0.04 1.79 1.64 2kgqA12 LYS 6 HG2 -0.08 0.09 0.06 -0.04 1.46 1.48 2kgqA12 LYS 6 HG3 -0.09 0.06 -0.58 -0.04 1.46 0.80 2kgqA12 LYS 6 HD2 -0.15 -0.03 -0.02 -0.04 1.69 1.45 2kgqA12 LYS 6 HD3 -0.20 -0.02 -0.04 -0.04 1.68 1.39 2kgqA12 LYS 6 HE2 -0.01 -0.02 -0.08 -0.04 2.99 2.84 2kgqA12 LYS 6 HE3 -0.37 -0.03 -0.06 -0.04 2.99 2.50 2kgqA12 VAL 7 H -0.03 0.16 0.14 -0.55 8.24 7.95 2kgqA12 VAL 7 HA 0.09 0.17 0.72 -0.75 4.13 4.35 2kgqA12 VAL 7 HB -0.01 0.01 0.10 -0.04 2.12 2.17 2kgqA12 VAL 7 HG13 0.06 -0.02 -0.19 -0.04 0.97 0.78 2kgqA12 VAL 7 HG23 0.03 0.01 -0.05 -0.04 0.95 0.90 2kgqA12 TYR 8 H 0.19 0.60 0.27 -0.55 8.29 8.80 2kgqA12 TYR 8 HA 0.01 0.21 0.90 -0.75 4.56 4.92 2kgqA12 TYR 8 HB2 -0.05 -0.01 0.22 -0.04 3.06 3.17 2kgqA12 TYR 8 HB3 -0.18 0.02 0.12 -0.04 2.98 2.89 2kgqA12 TYR 8 HD2 -0.17 0.02 -0.02 -0.04 7.15 6.95 2kgqA12 TYR 8 HE2 0.02 0.01 -0.02 -0.04 6.85 6.81 2kgqA12 GLU 9 H 0.04 0.22 -0.10 -0.55 8.60 8.21 2kgqA12 GLU 9 HA 0.11 -0.04 0.45 -0.75 4.29 4.06 2kgqA12 GLU 9 HB2 0.06 0.07 0.03 -0.04 2.09 2.20 2kgqA12 GLU 9 HB3 0.06 -0.03 0.07 -0.04 1.99 2.05 2kgqA12 GLU 9 HG2 0.03 0.01 -0.05 -0.04 2.34 2.28 2kgqA12 GLU 9 HG3 0.02 0.04 0.00 -0.04 2.34 2.37 2kgqA12 ASN 10 H 0.09 0.05 0.17 -0.55 8.53 8.30 2kgqA12 ASN 10 HA 0.02 -0.00 0.34 -0.75 4.76 4.36 2kgqA12 ASN 10 HB2 0.11 0.23 0.28 -0.04 2.88 3.46 2kgqA12 ASN 10 HB3 -0.02 -0.02 0.16 -0.04 2.79 2.86 2kgqA12 ASN 10 HD21 0.05 0.04 -0.05 -0.04 7.03 7.03 2kgqA12 ASN 10 HD22 0.04 -0.03 -0.08 -0.04 7.74 7.63 2kgqA12 TYR 11 H 0.13 -0.02 0.01 -0.55 8.29 7.86 2kgqA12 TYR 11 HA 0.02 0.11 0.60 -0.75 4.56 4.53 2kgqA12 TYR 11 HB2 0.09 0.29 -0.16 -0.04 3.06 3.24 2kgqA12 TYR 11 HB3 0.02 -0.14 -0.06 -0.04 2.98 2.76 2kgqA12 TYR 11 HD2 0.05 0.05 -0.27 -0.04 7.15 6.94 2kgqA12 TYR 11 HE2 0.05 -0.05 -0.01 -0.04 6.85 6.80 2kgqA12 PRO 12 HA 0.04 -0.05 0.32 -0.51 4.44 4.24 2kgqA12 PRO 12 HB2 0.01 -0.01 0.06 -0.04 2.28 2.29 2kgqA12 PRO 12 HB3 0.01 -0.11 -0.04 -0.04 2.02 1.84 2kgqA12 PRO 12 HG2 0.06 -0.08 0.18 -0.04 2.03 2.15 2kgqA12 PRO 12 HG3 0.07 -0.19 0.29 -0.04 2.03 2.16 2kgqA12 PRO 12 HD2 0.20 -0.04 0.29 -0.04 3.68 4.09 2kgqA12 PRO 12 HD3 0.16 0.15 0.23 -0.04 3.65 4.14 2kgqA12 VAL 13 H 0.00 0.07 0.22 -0.55 8.24 7.98 2kgqA12 VAL 13 HA -0.00 0.27 0.85 -0.75 4.13 4.49 2kgqA12 VAL 13 HB -0.00 0.31 -0.03 -0.04 2.12 2.36 2kgqA12 VAL 13 HG13 0.00 -0.06 -0.01 -0.04 0.97 0.87 2kgqA12 VAL 13 HG23 -0.01 -0.11 0.09 -0.04 0.95 0.88 2kgqA12 SER 14 H -0.00 0.28 0.17 -0.55 8.46 8.36 2kgqA12 SER 14 HA 0.00 0.10 0.35 -0.75 4.49 4.18 2kgqA12 SER 14 HB2 -0.00 0.01 0.08 -0.04 3.95 4.00 2kgqA12 SER 14 HB3 0.01 0.06 0.08 -0.04 3.93 4.04 2kgqA12 LYS 15 H -0.01 0.04 -0.54 -0.55 8.42 7.36 2kgqA12 LYS 15 HA -0.01 0.13 0.40 -0.75 4.32 4.09 2kgqA12 LYS 15 HB2 -0.00 0.01 -0.03 -0.04 1.87 1.81 2kgqA12 LYS 15 HB3 -0.01 0.03 0.04 -0.04 1.79 1.81 2kgqA12 LYS 15 HG2 -0.01 -0.11 0.01 -0.04 1.46 1.32 2kgqA12 LYS 15 HG3 -0.01 0.07 0.00 -0.04 1.46 1.49 2kgqA12 LYS 15 HD2 -0.01 0.02 0.01 -0.04 1.69 1.67 2kgqA12 LYS 15 HD3 -0.01 -0.01 -0.08 -0.04 1.68 1.54 2kgqA12 LYS 15 HE2 -0.01 0.03 -0.01 -0.04 2.99 2.97 2kgqA12 LYS 15 HE3 -0.01 0.03 -0.02 -0.04 2.99 2.95 2kgqA12 CYS 16 H -0.01 0.60 -0.18 -0.55 8.50 8.36 2kgqA12 CYS 16 HA -0.02 0.04 0.35 -0.75 4.58 4.19 2kgqA12 CYS 16 HB2 -0.04 0.18 0.11 -0.04 2.97 3.18 2kgqA12 CYS 16 HB3 -0.05 -0.01 -0.03 -0.04 2.97 2.84 2kgqA12 GLN 17 H -0.02 0.35 -0.58 -0.55 8.47 7.68 2kgqA12 GLN 17 HA -0.04 -0.01 0.22 -0.75 4.36 3.78 2kgqA12 GLN 17 HB2 0.06 -0.05 0.11 -0.04 2.15 2.23 2kgqA12 GLN 17 HB3 0.02 0.03 0.14 -0.04 2.02 2.17 2kgqA12 GLN 17 HG2 0.00 0.00 -0.03 -0.04 2.40 2.33 2kgqA12 GLN 17 HG3 0.02 -0.09 -0.28 -0.04 2.39 1.99 2kgqA12 GLN 17 HE21 0.01 -0.04 -0.04 -0.04 6.97 6.86 2kgqA12 GLN 17 HE22 0.01 -0.03 -0.01 -0.04 7.69 7.62 2kgqA12 LEU 18 H -0.02 0.12 -1.41 -0.55 8.37 6.52 2kgqA12 LEU 18 HA -0.00 0.17 0.93 -0.75 4.35 4.70 2kgqA12 LEU 18 HB2 -0.01 0.00 0.27 -0.04 1.64 1.86 2kgqA12 LEU 18 HB3 -0.01 -0.08 0.13 -0.04 1.64 1.64 2kgqA12 LEU 18 HG -0.00 0.05 -0.12 -0.04 1.64 1.52 2kgqA12 LEU 18 HD13 -0.01 0.01 0.04 -0.04 0.93 0.92 2kgqA12 LEU 18 HD23 0.00 0.04 -0.08 -0.04 0.89 0.81 2kgqA12 ALA 19 H -0.01 0.29 0.17 -0.55 8.40 8.30 2kgqA12 ALA 19 HA -0.06 0.07 0.41 -0.75 4.34 4.00 2kgqA12 ALA 19 HB3 -0.03 0.03 0.16 -0.04 1.41 1.53 2kgqA12 ASN 20 H 0.01 -0.09 -1.01 -0.55 8.53 6.89 2kgqA12 ASN 20 HA 0.11 0.17 0.62 -0.75 4.76 4.90 2kgqA12 ASN 20 HB2 -0.01 -0.04 0.08 -0.04 2.88 2.87 2kgqA12 ASN 20 HB3 -0.01 0.05 0.00 -0.04 2.79 2.79 2kgqA12 ASN 20 HD21 -0.01 0.01 0.02 -0.04 7.03 7.00 2kgqA12 ASN 20 HD22 0.00 0.04 -0.00 -0.04 7.74 7.74 2kgqA12 GLN 21 H 0.01 0.15 0.10 -0.55 8.47 8.18 2kgqA12 GLN 21 HA 0.03 0.03 0.42 -0.75 4.36 4.08 2kgqA12 GLN 21 HB2 -0.01 0.16 0.16 -0.04 2.15 2.43 2kgqA12 GLN 21 HB3 -0.00 -0.06 -0.05 -0.04 2.02 1.87 2kgqA12 GLN 21 HG2 -0.02 -0.11 0.12 -0.04 2.40 2.34 2kgqA12 GLN 21 HG3 -0.02 0.12 0.11 -0.04 2.39 2.56 2kgqA12 GLN 21 HE21 -0.06 -0.01 -0.00 -0.04 6.97 6.86 2kgqA12 GLN 21 HE22 -0.07 0.03 -0.01 -0.04 7.69 7.60 2kgqA12 CYS 22 H 0.00 0.52 -0.23 -0.55 8.50 8.24 2kgqA12 CYS 22 HA -0.02 -0.03 0.27 -0.75 4.58 4.05 2kgqA12 CYS 22 HB2 -0.05 0.12 0.09 -0.04 2.97 3.10 2kgqA12 CYS 22 HB3 -0.06 -0.05 -0.21 -0.04 2.97 2.61 2kgqA12 ASN 23 H 0.01 0.33 -0.12 -0.55 8.53 8.21 2kgqA12 ASN 23 HA -0.06 -0.11 0.02 -0.75 4.76 3.86 2kgqA12 ASN 23 HB2 -0.08 -0.14 -0.08 -0.04 2.88 2.54 2kgqA12 ASN 23 HB3 -0.02 0.28 0.23 -0.04 2.79 3.24 2kgqA12 ASN 23 HD21 -0.17 0.00 -0.02 -0.04 7.03 6.81 2kgqA12 ASN 23 HD22 -0.14 -0.06 0.00 -0.04 7.74 7.50 2kgqA12 TYR 24 H 0.17 0.49 -0.19 -0.55 8.29 8.21 2kgqA12 TYR 24 HA -0.04 0.08 0.42 -0.75 4.56 4.26 2kgqA12 TYR 24 HB2 -0.03 0.18 0.16 -0.04 3.06 3.33 2kgqA12 TYR 24 HB3 -0.03 -0.03 -0.05 -0.04 2.98 2.83 2kgqA12 TYR 24 HD2 -0.02 0.09 0.05 -0.04 7.15 7.23 2kgqA12 TYR 24 HE2 -0.02 -0.01 -0.00 -0.04 6.85 6.78 2kgqA12 ASP 25 H 0.09 0.64 -0.04 -0.55 8.40 8.54 2kgqA12 ASP 25 HA 0.01 0.02 0.40 -0.75 4.63 4.30 2kgqA12 ASP 25 HB2 -0.00 0.09 0.11 -0.04 2.71 2.87 2kgqA12 ASP 25 HB3 -0.00 -0.07 0.01 -0.04 2.70 2.59 2kgqA12 CYS 26 H -0.06 0.66 -0.28 -0.55 8.50 8.28 2kgqA12 CYS 26 HA -0.21 -0.10 0.45 -0.75 4.58 3.97 2kgqA12 CYS 26 HB2 -0.11 0.17 0.07 -0.04 2.97 3.07 2kgqA12 CYS 26 HB3 -0.17 -0.17 -0.04 -0.04 2.97 2.54 2kgqA12 LYS 27 H -0.12 0.53 -0.35 -0.55 8.42 7.93 2kgqA12 LYS 27 HA -0.15 0.13 0.27 -0.75 4.32 3.82 2kgqA12 LYS 27 HB2 -0.14 0.12 0.20 -0.04 1.87 2.01 2kgqA12 LYS 27 HB3 -0.12 -0.09 -0.03 -0.04 1.79 1.52 2kgqA12 LYS 27 HG2 -0.14 0.01 0.08 -0.04 1.46 1.38 2kgqA12 LYS 27 HG3 -0.15 -0.05 -0.05 -0.04 1.46 1.16 2kgqA12 LYS 27 HD2 -0.22 0.07 -0.05 -0.04 1.69 1.45 2kgqA12 LYS 27 HD3 -0.35 -0.05 -0.20 -0.04 1.68 1.03 2kgqA12 LYS 27 HE2 -0.32 -0.09 -0.01 -0.04 2.99 2.53 2kgqA12 LYS 27 HE3 -0.23 -0.02 -0.00 -0.04 2.99 2.69 2kgqA12 LEU 28 H -0.10 0.41 -0.25 -0.55 8.37 7.89 2kgqA12 LEU 28 HA -0.09 0.05 0.45 -0.75 4.35 4.00 2kgqA12 LEU 28 HB2 -0.05 0.05 0.13 -0.04 1.64 1.72 2kgqA12 LEU 28 HB3 -0.04 -0.05 0.03 -0.04 1.64 1.53 2kgqA12 LEU 28 HG -0.00 0.24 0.09 -0.04 1.64 1.92 2kgqA12 LEU 28 HD13 0.04 -0.04 -0.05 -0.04 0.93 0.84 2kgqA12 LEU 28 HD23 -0.00 -0.01 -0.02 -0.04 0.89 0.81 2kgqA12 ASP 29 H -0.19 0.55 -0.07 -0.55 8.40 8.14 2kgqA12 ASP 29 HA -0.24 0.15 0.80 -0.75 4.63 4.58 2kgqA12 ASP 29 HB2 -0.17 -0.03 0.15 -0.04 2.71 2.62 2kgqA12 ASP 29 HB3 -0.13 -0.02 -0.02 -0.04 2.70 2.49 2kgqA12 LYS 30 H -0.35 0.05 0.28 -0.55 8.42 7.85 2kgqA12 LYS 30 HA -0.48 0.13 0.58 -0.75 4.32 3.79 2kgqA12 LYS 30 HB2 -0.42 -0.12 0.17 -0.04 1.87 1.46 2kgqA12 LYS 30 HB3 -0.80 -0.03 0.15 -0.04 1.79 1.06 2kgqA12 LYS 30 HG2 -1.55 0.07 0.00 -0.04 1.46 -0.06 2kgqA12 LYS 30 HG3 -0.64 -0.03 -0.02 -0.04 1.46 0.73 2kgqA12 LYS 30 HD2 -0.36 -0.07 -0.00 -0.04 1.69 1.21 2kgqA12 LYS 30 HD3 -0.80 -0.01 0.02 -0.04 1.68 0.86 2kgqA12 LYS 30 HE2 -0.95 0.09 -0.03 -0.04 2.99 2.06 2kgqA12 LYS 30 HE3 -0.29 -0.02 -0.06 -0.04 2.99 2.58 2kgqA12 HIS 31 H -0.55 0.22 -0.60 -0.55 8.41 6.94 2kgqA12 HIS 31 HA -0.12 0.28 0.32 -0.75 4.63 4.36 2kgqA12 HIS 31 HB2 -0.06 0.09 -0.11 -0.04 3.26 3.14 2kgqA12 HIS 31 HB3 -0.07 -0.09 0.12 -0.04 3.20 3.11 2kgqA12 HIS 31 HD2 -0.03 -0.05 -0.20 -0.04 6.97 6.65 2kgqA12 HIS 31 HE1 -0.02 -0.06 0.02 -0.04 7.75 7.65 2kgqA12 ALA 32 H -0.21 0.06 -1.05 -0.55 8.40 6.66 2kgqA12 ALA 32 HA -0.39 0.14 0.43 -0.75 4.34 3.77 2kgqA12 ALA 32 HB3 -0.14 -0.06 0.00 -0.04 1.41 1.17 2kgqA12 ARG 33 H -0.24 0.36 0.31 -0.55 8.46 8.33 2kgqA12 ARG 33 HA -0.12 0.22 0.55 -0.75 4.34 4.24 2kgqA12 ARG 33 HB2 -0.14 -0.13 0.09 -0.04 1.90 1.68 2kgqA12 ARG 33 HB3 -0.08 0.03 0.03 -0.04 1.80 1.75 2kgqA12 ARG 33 HG2 -0.26 0.14 0.19 -0.04 1.67 1.70 2kgqA12 ARG 33 HG3 -0.17 -0.42 0.15 -0.04 1.67 1.19 2kgqA12 ARG 33 HD2 -0.11 0.12 0.00 -0.04 3.22 3.19 2kgqA12 ARG 33 HD3 -0.10 0.03 0.03 -0.04 3.22 3.14 2kgqA12 SER 34 H -0.05 -0.10 0.09 -0.55 8.46 7.86 2kgqA12 SER 34 HA -0.01 0.30 0.84 -0.75 4.49 4.86 2kgqA12 SER 34 HB2 0.27 -0.03 -0.16 -0.04 3.95 3.98 2kgqA12 SER 34 HB3 0.17 -0.08 -0.13 -0.04 3.93 3.86 2kgqA12 GLY 35 H -0.05 -0.16 -0.04 -0.55 8.43 7.64 2kgqA12 GLY 35 HA2 -0.01 -0.03 0.26 -0.51 4.01 3.72 2kgqA12 GLY 35 HA3 -0.05 0.12 0.07 -0.51 4.01 3.64 2kgqA12 GLU 36 H 0.06 0.39 0.05 -0.55 8.60 8.55 2kgqA12 GLU 36 HA -0.13 0.22 0.96 -0.75 4.29 4.58 2kgqA12 GLU 36 HB2 0.27 0.02 0.09 -0.04 2.09 2.42 2kgqA12 GLU 36 HB3 -0.19 0.03 -0.02 -0.04 1.99 1.78 2kgqA12 GLU 36 HG2 0.10 -0.14 -0.45 -0.04 2.34 1.81 2kgqA12 GLU 36 HG3 0.19 -0.10 -0.09 -0.04 2.34 2.30 2kgqA12 CYS 37 H -0.36 0.21 0.15 -0.55 8.50 7.95 2kgqA12 CYS 37 HA -0.14 0.29 0.99 -0.75 4.58 4.97 2kgqA12 CYS 37 HB2 -0.21 0.04 -0.02 -0.04 2.97 2.75 2kgqA12 CYS 37 HB3 -0.22 -0.01 -0.23 -0.04 2.97 2.48 2kgqA12 PHE 38 H 0.04 0.51 0.28 -0.55 8.34 8.62 2kgqA12 PHE 38 HA 0.03 0.20 0.87 -0.75 4.62 4.97 2kgqA12 PHE 38 HB2 0.03 -0.01 -0.03 -0.04 3.15 3.10 2kgqA12 PHE 38 HB3 0.09 0.03 0.08 -0.04 3.06 3.22 2kgqA12 PHE 38 HD2 0.06 0.04 -0.05 -0.04 7.28 7.28 2kgqA12 PHE 38 HE2 0.05 0.03 -0.09 -0.04 7.38 7.32 2kgqA12 PHE 38 HZ 0.05 -0.06 -0.09 -0.04 7.32 7.18 2kgqA12 TYR 39 H 0.53 0.17 0.13 -0.55 8.29 8.57 2kgqA12 TYR 39 HA 0.07 0.17 0.68 -0.75 4.56 4.73 2kgqA12 TYR 39 HB2 0.07 -0.00 0.10 -0.04 3.06 3.18 2kgqA12 TYR 39 HB3 0.05 0.08 -0.05 -0.04 2.98 3.01 2kgqA12 TYR 39 HD2 0.06 0.00 -0.04 -0.04 7.15 7.13 2kgqA12 TYR 39 HE2 0.00 0.03 -0.05 -0.04 6.85 6.79 2kgqA12 ASP 40 H 0.11 0.47 0.19 -0.55 8.40 8.61 2kgqA12 ASP 40 HA 0.09 0.24 0.76 -0.75 4.63 4.97 2kgqA12 ASP 40 HB2 0.05 -0.09 0.18 -0.04 2.71 2.81 2kgqA12 ASP 40 HB3 0.07 0.08 0.02 -0.04 2.70 2.82 2kgqA12 GLU 41 H 0.05 0.18 0.16 -0.55 8.60 8.45 2kgqA12 GLU 41 HA 0.05 0.17 0.47 -0.75 4.29 4.22 2kgqA12 GLU 41 HB2 0.03 -0.03 0.11 -0.04 2.09 2.16 2kgqA12 GLU 41 HB3 0.03 0.07 0.06 -0.04 1.99 2.11 2kgqA12 GLU 41 HG2 0.02 0.05 0.05 -0.04 2.34 2.42 2kgqA12 GLU 41 HG3 0.03 0.05 0.04 -0.04 2.34 2.42 2kgqA12 LYS 42 H 0.04 0.03 -0.17 -0.55 8.42 7.77 2kgqA12 LYS 42 HA 0.03 0.17 0.41 -0.75 4.32 4.18 2kgqA12 LYS 42 HB2 0.04 -0.08 -0.01 -0.04 1.87 1.77 2kgqA12 LYS 42 HB3 0.03 0.08 0.11 -0.04 1.79 1.97 2kgqA12 LYS 42 HG2 0.02 0.08 -0.01 -0.04 1.46 1.52 2kgqA12 LYS 42 HG3 0.03 -0.11 0.04 -0.04 1.46 1.39 2kgqA12 LYS 42 HD2 0.03 -0.03 -0.01 -0.04 1.69 1.64 2kgqA12 LYS 42 HD3 0.02 0.05 0.00 -0.04 1.68 1.71 2kgqA12 LYS 42 HE2 0.02 0.04 -0.01 -0.04 2.99 3.00 2kgqA12 LYS 42 HE3 0.02 -0.04 0.00 -0.04 2.99 2.94 2kgqA12 ARG 43 H 0.07 0.24 -1.10 -0.55 8.46 7.11 2kgqA12 ARG 43 HA 0.11 0.08 0.21 -0.75 4.34 3.99 2kgqA12 ARG 43 HB2 0.05 0.17 0.08 -0.04 1.90 2.16 2kgqA12 ARG 43 HB3 0.07 -0.05 0.13 -0.04 1.80 1.90 2kgqA12 ARG 43 HG2 0.04 0.01 -0.50 -0.04 1.67 1.18 2kgqA12 ARG 43 HG3 0.04 -0.03 -0.09 -0.04 1.67 1.54 2kgqA12 ARG 43 HD2 0.06 0.11 -0.02 -0.04 3.22 3.32 2kgqA12 ARG 43 HD3 0.04 -0.03 -0.00 -0.04 3.22 3.18 2kgqA12 ASN 44 H 0.06 -0.11 -0.62 -0.55 8.53 7.31 2kgqA12 ASN 44 HA 0.03 0.22 0.79 -0.75 4.76 5.04 2kgqA12 ASN 44 HB2 0.02 0.05 -0.02 -0.04 2.88 2.89 2kgqA12 ASN 44 HB3 0.03 0.05 -0.15 -0.04 2.79 2.68 2kgqA12 ASN 44 HD21 0.02 0.03 -0.08 -0.04 7.03 6.96 2kgqA12 ASN 44 HD22 0.03 -0.05 -0.19 -0.04 7.74 7.50 2kgqA12 LEU 45 H -0.04 0.15 0.01 -0.55 8.37 7.95 2kgqA12 LEU 45 HA -0.23 0.26 0.55 -0.75 4.35 4.17 2kgqA12 LEU 45 HB2 -0.09 -0.09 -0.05 -0.04 1.64 1.36 2kgqA12 LEU 45 HB3 -0.25 0.04 -0.20 -0.04 1.64 1.19 2kgqA12 LEU 45 HG -0.09 -0.02 -0.05 -0.04 1.64 1.44 2kgqA12 LEU 45 HD13 -0.11 0.03 -0.23 -0.04 0.93 0.57 2kgqA12 LEU 45 HD23 -0.53 0.01 -0.32 -0.04 0.89 0.00 2kgqA12 GLN 46 H -0.02 0.80 0.34 -0.55 8.47 9.03 2kgqA12 GLN 46 HA 0.05 0.11 0.80 -0.75 4.36 4.57 2kgqA12 GLN 46 HB2 0.11 0.01 0.09 -0.04 2.15 2.32 2kgqA12 GLN 46 HB3 0.09 0.01 -0.09 -0.04 2.02 1.98 2kgqA12 GLN 46 HG2 0.04 0.07 -0.17 -0.04 2.40 2.30 2kgqA12 GLN 46 HG3 0.06 -0.02 -0.06 -0.04 2.39 2.32 2kgqA12 GLN 46 HE21 0.04 -0.05 -0.19 -0.04 6.97 6.72 2kgqA12 GLN 46 HE22 0.04 0.00 -0.08 -0.04 7.69 7.60 2kgqA12 CYS 47 H 0.08 0.23 0.09 -0.55 8.50 8.36 2kgqA12 CYS 47 HA 0.03 0.10 0.52 -0.75 4.58 4.48 2kgqA12 CYS 47 HB2 0.12 0.11 0.23 -0.04 2.97 3.38 2kgqA12 CYS 47 HB3 0.04 0.02 -0.04 -0.04 2.97 2.95 2kgqA12 ILE 48 H 0.15 0.69 0.34 -0.55 8.25 8.88 2kgqA12 ILE 48 HA 0.16 0.14 0.77 -0.75 4.18 4.49 2kgqA12 ILE 48 HB 0.36 0.02 0.19 -0.04 1.89 2.41 2kgqA12 ILE 48 HG12 0.14 -0.04 -0.22 -0.04 1.49 1.33 2kgqA12 ILE 48 HG13 0.30 0.14 -0.08 -0.04 1.21 1.53 2kgqA12 ILE 48 HG23 0.11 -0.00 -0.20 -0.04 0.93 0.80 2kgqA12 ILE 48 HD13 0.06 -0.01 -0.08 -0.04 0.88 0.81 2kgqA12 CYS 49 H 0.24 0.64 0.27 -0.55 8.50 9.11 2kgqA12 CYS 49 HA 0.07 -0.17 0.61 -0.75 4.58 4.33 2kgqA12 CYS 49 HB2 0.44 0.17 0.19 -0.04 2.97 3.72 2kgqA12 CYS 49 HB3 0.09 0.03 0.03 -0.04 2.97 3.08 2kgqA12 ASP 50 H 0.01 -0.10 0.28 -0.55 8.40 8.05 2kgqA12 ASP 50 HA 0.16 0.48 0.98 -0.75 4.63 5.49 2kgqA12 ASP 50 HB2 -0.01 0.27 -0.15 -0.04 2.71 2.78 2kgqA12 ASP 50 HB3 0.09 -0.00 -0.05 -0.04 2.70 2.70 2kgqA12 TYR 51 H 0.22 0.50 0.23 -0.55 8.29 8.69 2kgqA12 TYR 51 HA -0.05 0.16 1.00 -0.75 4.56 4.91 2kgqA12 TYR 51 HB2 -0.03 -0.01 0.28 -0.04 3.06 3.26 2kgqA12 TYR 51 HB3 -0.03 0.01 0.09 -0.04 2.98 3.00 2kgqA12 TYR 51 HD2 0.00 0.08 -0.13 -0.04 7.15 7.06 2kgqA12 TYR 51 HE2 0.07 0.00 -0.11 -0.04 6.85 6.77 2kgqA12 CYS 52 H -0.16 0.22 -0.02 -0.55 8.50 8.00 2kgqA12 CYS 52 HA -0.16 0.06 0.35 -0.75 4.58 4.07 2kgqA12 CYS 52 HB2 -0.03 0.15 0.23 -0.04 2.97 3.28 2kgqA12 CYS 52 HB3 -0.05 -0.01 0.06 -0.04 2.97 2.94 2kgqA12 GLU 53 H -0.11 0.45 -1.03 -0.55 8.60 7.36 2kgqA12 GLU 53 HA -0.21 0.19 0.88 -0.75 4.29 4.39 2kgqA12 GLU 53 HB2 -0.03 -0.01 0.10 -0.04 2.09 2.11 2kgqA12 GLU 53 HB3 -0.01 -0.04 -0.03 -0.04 1.99 1.87 2kgqA12 GLU 53 HG2 -0.04 0.05 -0.16 -0.04 2.34 2.15 2kgqA12 GLU 53 HG3 -0.01 0.01 -0.01 -0.04 2.34 2.28 2kgqA12 TYR 54 H -0.26 0.35 -0.05 -0.55 8.29 7.78 2kgqA12 TYR 54 HA 0.05 0.08 0.16 -0.75 4.56 4.10 2kgqA12 TYR 54 HB2 0.04 0.03 0.02 -0.04 3.06 3.11 2kgqA12 TYR 54 HB3 0.05 0.03 -0.01 -0.04 2.98 3.01 2kgqA12 TYR 54 HD2 0.02 -0.01 -0.04 -0.04 7.15 7.08 2kgqA12 TYR 54 HE2 -0.00 0.02 -0.06 -0.04 6.85 6.77