============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 6 rings ring int. center anis. iso. HIS 16 0.900 75.810 218.424-101.683 -99.200 -91.000 PHE 17 1.000 70.467 214.544 -99.952 -99.200 -91.000 TYR 18 0.840 78.319 214.010-102.946 -99.200 -91.000 PHE 36 1.000 83.115 220.913-104.384 -99.200 -91.000 HIS 43 0.900 86.674 217.511-102.398 -99.200 -91.000 TYR 46 0.840 79.247 215.385 -98.402 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2qbg11 GLY 3 HA2 0.00 0.02 0.19 -0.51 4.01 3.71 2qbg11 GLY 3 HA3 0.00 -0.07 0.21 -0.51 4.01 3.65 2qbg11 ILE 4 H 0.00 0.13 0.05 -0.55 8.25 7.89 2qbg11 ILE 4 HA 0.01 -0.02 0.32 -0.75 4.18 3.73 2qbg11 ILE 4 HB 0.00 -0.07 0.13 -0.04 1.89 1.92 2qbg11 ILE 4 HG12 0.00 0.33 -0.15 -0.04 1.49 1.63 2qbg11 ILE 4 HG13 0.01 -0.06 -0.31 -0.04 1.21 0.81 2qbg11 ILE 4 HG23 0.00 0.02 -0.21 -0.04 0.93 0.70 2qbg11 ILE 4 HD13 0.00 -0.03 -0.04 -0.04 0.88 0.77 2qbg11 ARG 5 H 0.01 0.04 -1.30 -0.55 8.46 6.66 2qbg11 ARG 5 HA 0.01 0.21 0.88 -0.75 4.34 4.68 2qbg11 ARG 5 HB2 0.01 -0.04 0.09 -0.04 1.90 1.92 2qbg11 ARG 5 HB3 0.01 -0.05 -0.03 -0.04 1.80 1.68 2qbg11 ARG 5 HG2 0.01 0.15 -0.09 -0.04 1.67 1.69 2qbg11 ARG 5 HG3 0.01 -0.02 -0.01 -0.04 1.67 1.60 2qbg11 ARG 5 HD2 0.01 -0.03 -0.30 -0.04 3.22 2.86 2qbg11 ARG 5 HD3 0.01 -0.01 -0.10 -0.04 3.22 3.07 2qbg11 GLU 6 H 0.01 0.20 0.17 -0.55 8.60 8.43 2qbg11 GLU 6 HA 0.01 0.04 0.46 -0.75 4.29 4.05 2qbg11 GLU 6 HB2 0.01 -0.03 0.12 -0.04 2.09 2.15 2qbg11 GLU 6 HB3 0.02 0.12 0.04 -0.04 1.99 2.12 2qbg11 GLU 6 HG2 0.01 0.01 0.03 -0.04 2.34 2.35 2qbg11 GLU 6 HG3 0.01 -0.00 0.03 -0.04 2.34 2.34 2qbg11 LYS 7 H 0.02 0.08 0.20 -0.55 8.42 8.17 2qbg11 LYS 7 HA 0.02 0.17 0.83 -0.75 4.32 4.58 2qbg11 LYS 7 HB2 0.03 -0.07 0.14 -0.04 1.87 1.93 2qbg11 LYS 7 HB3 0.04 0.07 0.04 -0.04 1.79 1.90 2qbg11 LYS 7 HG2 0.02 0.03 -0.03 -0.04 1.46 1.44 2qbg11 LYS 7 HG3 0.02 -0.02 0.02 -0.04 1.46 1.44 2qbg11 LYS 7 HD2 0.02 -0.03 0.01 -0.04 1.69 1.65 2qbg11 LYS 7 HD3 0.03 0.01 -0.02 -0.04 1.68 1.66 2qbg11 LYS 7 HE2 0.01 0.01 -0.03 -0.04 2.99 2.95 2qbg11 LYS 7 HE3 0.01 -0.01 -0.00 -0.04 2.99 2.95 2qbg11 ILE 8 H 0.04 1.19 0.52 -0.55 8.25 9.44 2qbg11 ILE 8 HA 0.05 0.13 0.93 -0.75 4.18 4.53 2qbg11 ILE 8 HB 0.04 -0.01 -0.16 -0.04 1.89 1.72 2qbg11 ILE 8 HG12 0.03 0.02 -0.43 -0.04 1.49 1.07 2qbg11 ILE 8 HG13 0.03 0.04 -0.27 -0.04 1.21 0.97 2qbg11 ILE 8 HG23 0.06 -0.04 -0.11 -0.04 0.93 0.80 2qbg11 ILE 8 HD13 0.03 -0.01 -0.11 -0.04 0.88 0.75 2qbg11 LYS 9 H 0.08 0.15 0.06 -0.55 8.42 8.15 2qbg11 LYS 9 HA 0.20 0.31 1.12 -0.75 4.32 5.21 2qbg11 LYS 9 HB2 0.24 0.05 -0.00 -0.04 1.87 2.11 2qbg11 LYS 9 HB3 0.14 -0.03 -0.08 -0.04 1.79 1.78 2qbg11 LYS 9 HG2 0.05 0.01 0.21 -0.04 1.46 1.70 2qbg11 LYS 9 HG3 -0.04 0.00 0.02 -0.04 1.46 1.40 2qbg11 LYS 9 HD2 0.03 0.03 -0.04 -0.04 1.69 1.68 2qbg11 LYS 9 HD3 0.05 -0.09 0.10 -0.04 1.68 1.69 2qbg11 LYS 9 HE2 0.01 -0.04 0.02 -0.04 2.99 2.95 2qbg11 LYS 9 HE3 -0.02 0.02 0.01 -0.04 2.99 2.96 2qbg11 LEU 10 H 0.18 0.22 0.03 -0.55 8.37 8.26 2qbg11 LEU 10 HA 0.18 0.71 0.75 -0.75 4.35 5.24 2qbg11 LEU 10 HB2 0.16 -0.15 0.09 -0.04 1.64 1.70 2qbg11 LEU 10 HB3 0.24 -0.12 -0.05 -0.04 1.64 1.67 2qbg11 LEU 10 HG 0.11 0.11 -0.19 -0.04 1.64 1.63 2qbg11 LEU 10 HD13 0.08 0.06 -0.19 -0.04 0.93 0.83 2qbg11 LEU 10 HD23 -0.02 -0.04 -0.17 -0.04 0.89 0.61 2qbg11 VAL 11 H 0.20 0.31 0.20 -0.55 8.24 8.39 2qbg11 VAL 11 HA 0.36 0.18 0.80 -0.75 4.13 4.72 2qbg11 VAL 11 HB 0.07 -0.10 -0.03 -0.04 2.12 2.02 2qbg11 VAL 11 HG13 0.04 0.06 0.04 -0.04 0.97 1.07 2qbg11 VAL 11 HG23 0.05 0.04 0.01 -0.04 0.95 1.01 2qbg11 SER 12 H 0.13 0.49 0.23 -0.55 8.46 8.76 2qbg11 SER 12 HA -0.87 -0.04 0.53 -0.75 4.49 3.36 2qbg11 SER 12 HB2 -0.51 -0.09 -0.02 -0.04 3.95 3.29 2qbg11 SER 12 HB3 -0.03 0.33 0.15 -0.04 3.93 4.34 2qbg11 SER 13 H -0.29 0.12 0.15 -0.55 8.46 7.89 2qbg11 SER 13 HA -0.07 0.10 0.49 -0.75 4.49 4.26 2qbg11 SER 13 HB2 -0.06 -0.03 0.09 -0.04 3.95 3.91 2qbg11 SER 13 HB3 -0.06 0.09 0.19 -0.04 3.93 4.11 2qbg11 ALA 14 H -0.16 -0.09 -0.21 -0.55 8.40 7.39 2qbg11 ALA 14 HA -0.06 0.11 0.52 -0.75 4.34 4.16 2qbg11 ALA 14 HB3 -0.09 -0.01 0.07 -0.04 1.41 1.35 2qbg11 GLY 15 H -0.03 0.11 0.14 -0.55 8.43 8.10 2qbg11 GLY 15 HA2 -0.02 0.13 0.30 -0.51 4.01 3.91 2qbg11 GLY 15 HA3 -0.02 -0.02 0.31 -0.51 4.01 3.78 2qbg11 THR 16 H -0.03 -0.12 -0.64 -0.55 8.28 6.95 2qbg11 THR 16 HA 0.01 0.04 0.40 -0.75 4.39 4.08 2qbg11 THR 16 HB 0.03 -0.02 0.05 -0.04 4.32 4.34 2qbg11 THR 16 HG23 -0.03 -0.02 -0.02 -0.04 1.22 1.10 2qbg11 GLY 17 H 0.04 0.09 0.17 -0.55 8.43 8.19 2qbg11 GLY 17 HA2 0.03 0.19 0.44 -0.51 4.01 4.16 2qbg11 GLY 17 HA3 0.03 -0.02 0.37 -0.51 4.01 3.89 2qbg11 HIS 18 H 0.19 -0.10 -0.74 -0.55 8.41 7.21 2qbg11 HIS 18 HA 0.18 0.08 0.44 -0.75 4.63 4.58 2qbg11 HIS 18 HB2 0.04 -0.10 0.05 -0.04 3.26 3.21 2qbg11 HIS 18 HB3 0.10 -0.03 -0.01 -0.04 3.20 3.21 2qbg11 HIS 18 HD2 -0.04 -0.03 0.04 -0.04 6.97 6.89 2qbg11 HIS 18 HE1 -1.22 0.03 -0.08 -0.04 7.75 6.43 2qbg11 PHE 19 H -0.68 0.22 0.24 -0.55 8.34 7.57 2qbg11 PHE 19 HA 0.38 0.09 0.61 -0.75 4.62 4.95 2qbg11 PHE 19 HB2 0.08 0.13 -0.18 -0.04 3.15 3.15 2qbg11 PHE 19 HB3 0.07 0.08 -0.25 -0.04 3.06 2.91 2qbg11 PHE 19 HD2 -0.06 0.04 -0.11 -0.04 7.28 7.11 2qbg11 PHE 19 HE2 -0.06 -0.03 -0.06 -0.04 7.38 7.19 2qbg11 PHE 19 HZ -0.06 -0.03 -0.05 -0.04 7.32 7.14 2qbg11 TYR 20 H 0.24 0.75 0.32 -0.55 8.29 9.05 2qbg11 TYR 20 HA -0.28 0.15 0.90 -0.75 4.56 4.58 2qbg11 TYR 20 HB2 -0.19 0.00 0.08 -0.04 3.06 2.91 2qbg11 TYR 20 HB3 -0.13 0.03 0.05 -0.04 2.98 2.89 2qbg11 TYR 20 HD2 -0.69 0.02 -0.03 -0.04 7.15 6.41 2qbg11 TYR 20 HE2 -0.35 0.03 -0.05 -0.04 6.85 6.44 2qbg11 THR 21 H 0.03 0.21 0.22 -0.55 8.28 8.19 2qbg11 THR 21 HA 0.08 0.33 1.14 -0.75 4.39 5.19 2qbg11 THR 21 HB -0.01 0.01 -0.09 -0.04 4.32 4.19 2qbg11 THR 21 HG23 -0.05 -0.02 0.04 -0.04 1.22 1.15 2qbg11 THR 22 H 0.05 0.62 0.38 -0.55 8.28 8.78 2qbg11 THR 22 HA 0.02 0.09 0.54 -0.75 4.39 4.28 2qbg11 THR 22 HB 0.01 0.10 0.02 -0.04 4.32 4.41 2qbg11 THR 22 HG23 0.03 -0.03 -0.26 -0.04 1.22 0.92 2qbg11 THR 23 H 0.01 0.18 0.20 -0.55 8.28 8.13 2qbg11 THR 23 HA 0.02 0.22 1.17 -0.75 4.39 5.04 2qbg11 THR 23 HB 0.01 0.11 -0.06 -0.04 4.32 4.34 2qbg11 THR 23 HG23 0.01 -0.03 -0.18 -0.04 1.22 0.99 2qbg11 LYS 24 H 0.02 0.74 0.23 -0.55 8.42 8.86 2qbg11 LYS 24 HA 0.01 0.12 0.65 -0.75 4.32 4.35 2qbg11 LYS 24 HB2 0.02 0.03 -0.32 -0.04 1.87 1.56 2qbg11 LYS 24 HB3 0.02 -0.03 -0.15 -0.04 1.79 1.59 2qbg11 LYS 24 HG2 0.01 -0.10 -0.21 -0.04 1.46 1.13 2qbg11 LYS 24 HG3 0.01 -0.03 0.02 -0.04 1.46 1.43 2qbg11 LYS 24 HD2 0.02 -0.14 -0.17 -0.04 1.69 1.37 2qbg11 LYS 24 HD3 0.02 0.19 -0.28 -0.04 1.68 1.57 2qbg11 LYS 24 HE2 0.02 0.17 -0.06 -0.04 2.99 3.07 2qbg11 LYS 24 HE3 0.01 0.05 -0.00 -0.04 2.99 3.01 2qbg11 ASN 25 H 0.01 0.22 0.05 -0.55 8.53 8.27 2qbg11 ASN 25 HA 0.01 0.30 1.00 -0.75 4.76 5.32 2qbg11 ASN 25 HB2 0.01 0.07 0.02 -0.04 2.88 2.94 2qbg11 ASN 25 HB3 0.01 0.01 0.20 -0.04 2.79 2.96 2qbg11 ASN 25 HD21 0.01 0.01 -0.01 -0.04 7.03 7.00 2qbg11 ASN 25 HD22 0.01 0.26 0.09 -0.04 7.74 8.06 2qbg11 LYS 26 H 0.01 0.28 -0.11 -0.55 8.42 8.04 2qbg11 LYS 26 HA 0.01 0.22 0.13 -0.75 4.32 3.92 2qbg11 LYS 26 HB2 0.01 0.06 0.03 -0.04 1.87 1.94 2qbg11 LYS 26 HB3 0.01 -0.02 0.01 -0.04 1.79 1.75 2qbg11 LYS 26 HG2 0.01 -0.04 -0.02 -0.04 1.46 1.37 2qbg11 LYS 26 HG3 0.01 -0.01 -0.05 -0.04 1.46 1.37 2qbg11 LYS 26 HD2 0.01 0.01 -0.05 -0.04 1.69 1.62 2qbg11 LYS 26 HD3 0.01 0.16 0.01 -0.04 1.68 1.81 2qbg11 LYS 26 HE2 0.01 -0.03 0.03 -0.04 2.99 2.95 2qbg11 LYS 26 HE3 0.01 -0.01 0.05 -0.04 2.99 3.00 2qbg11 ARG 27 H 0.01 0.07 -0.63 -0.55 8.46 7.36 2qbg11 ARG 27 HA 0.01 0.07 0.38 -0.75 4.34 4.04 2qbg11 ARG 27 HB2 0.00 0.02 -0.02 -0.04 1.90 1.87 2qbg11 ARG 27 HB3 0.00 0.01 0.10 -0.04 1.80 1.87 2qbg11 ARG 27 HG2 0.01 -0.08 0.05 -0.04 1.67 1.61 2qbg11 ARG 27 HG3 0.00 0.05 0.07 -0.04 1.67 1.75 2qbg11 ARG 27 HD2 0.00 0.02 0.05 -0.04 3.22 3.25 2qbg11 ARG 27 HD3 0.00 -0.02 0.00 -0.04 3.22 3.16 2qbg11 THR 28 H 0.01 0.34 -0.24 -0.55 8.28 7.84 2qbg11 THR 28 HA 0.00 0.17 0.80 -0.75 4.39 4.62 2qbg11 THR 28 HB 0.00 -0.03 0.11 -0.04 4.32 4.37 2qbg11 THR 28 HG23 0.00 -0.01 -0.24 -0.04 1.22 0.93 2qbg11 LYS 29 H 0.01 0.19 0.00 -0.55 8.42 8.06 2qbg11 LYS 29 HA 0.01 0.19 0.94 -0.75 4.32 4.70 2qbg11 LYS 29 HB2 0.01 -0.04 0.06 -0.04 1.87 1.86 2qbg11 LYS 29 HB3 0.01 0.03 0.09 -0.04 1.79 1.88 2qbg11 LYS 29 HG2 0.01 -0.01 -0.11 -0.04 1.46 1.31 2qbg11 LYS 29 HG3 0.01 -0.04 -0.02 -0.04 1.46 1.37 2qbg11 LYS 29 HD2 0.01 0.33 -0.39 -0.04 1.69 1.59 2qbg11 LYS 29 HD3 0.01 -0.03 -0.13 -0.04 1.68 1.48 2qbg11 LYS 29 HE2 0.01 0.00 0.02 -0.04 2.99 2.98 2qbg11 LYS 29 HE3 0.01 -0.00 -0.01 -0.04 2.99 2.95 2qbg11 PRO 30 HA 0.01 0.06 0.41 -0.51 4.44 4.41 2qbg11 PRO 30 HB2 0.01 -0.01 -0.03 -0.04 2.28 2.20 2qbg11 PRO 30 HB3 0.01 -0.01 0.07 -0.04 2.02 2.04 2qbg11 PRO 30 HG2 0.01 0.02 -0.04 -0.04 2.03 1.98 2qbg11 PRO 30 HG3 0.01 0.18 -0.04 -0.04 2.03 2.13 2qbg11 PRO 30 HD2 0.01 0.10 -0.01 -0.04 3.68 3.73 2qbg11 PRO 30 HD3 0.01 0.02 -0.97 -0.04 3.65 2.67 2qbg11 GLU 31 H 0.01 0.06 -0.39 -0.55 8.60 7.73 2qbg11 GLU 31 HA 0.01 -0.03 0.41 -0.75 4.29 3.92 2qbg11 GLU 31 HB2 0.01 0.07 -0.09 -0.04 2.09 2.04 2qbg11 GLU 31 HB3 0.01 -0.02 0.04 -0.04 1.99 1.97 2qbg11 GLU 31 HG2 0.01 0.05 -0.02 -0.04 2.34 2.34 2qbg11 GLU 31 HG3 0.01 0.01 -0.04 -0.04 2.34 2.28 2qbg11 LYS 32 H 0.01 0.04 0.20 -0.55 8.42 8.12 2qbg11 LYS 32 HA 0.02 0.41 0.50 -0.75 4.32 4.49 2qbg11 LYS 32 HB2 0.02 -0.03 0.14 -0.04 1.87 1.96 2qbg11 LYS 32 HB3 0.02 -0.07 -0.04 -0.04 1.79 1.66 2qbg11 LYS 32 HG2 0.01 0.10 0.10 -0.04 1.46 1.63 2qbg11 LYS 32 HG3 0.01 -0.02 0.03 -0.04 1.46 1.44 2qbg11 LYS 32 HD2 0.02 -0.27 -0.14 -0.04 1.69 1.26 2qbg11 LYS 32 HD3 0.02 0.13 -0.54 -0.04 1.68 1.25 2qbg11 LYS 32 HE2 0.01 -0.07 -0.06 -0.04 2.99 2.84 2qbg11 LYS 32 HE3 0.01 0.09 -0.01 -0.04 2.99 3.05 2qbg11 LEU 33 H 0.03 0.39 0.29 -0.55 8.37 8.53 2qbg11 LEU 33 HA 0.02 0.08 0.50 -0.75 4.35 4.20 2qbg11 LEU 33 HB2 0.02 0.06 0.04 -0.04 1.64 1.72 2qbg11 LEU 33 HB3 0.03 -0.05 0.06 -0.04 1.64 1.64 2qbg11 LEU 33 HG 0.03 -0.02 -0.55 -0.04 1.64 1.06 2qbg11 LEU 33 HD13 0.01 -0.00 -0.06 -0.04 0.93 0.83 2qbg11 LEU 33 HD23 0.02 -0.02 -0.14 -0.04 0.89 0.71 2qbg11 GLU 34 H 0.03 0.36 0.22 -0.55 8.60 8.67 2qbg11 GLU 34 HA 0.07 0.25 0.67 -0.75 4.29 4.53 2qbg11 GLU 34 HB2 0.03 -0.03 -0.03 -0.04 2.09 2.02 2qbg11 GLU 34 HB3 0.05 0.04 0.08 -0.04 1.99 2.13 2qbg11 GLU 34 HG2 0.04 -0.04 -0.25 -0.04 2.34 2.05 2qbg11 GLU 34 HG3 0.03 0.08 -0.58 -0.04 2.34 1.83 2qbg11 LEU 35 H 0.08 -0.03 0.25 -0.55 8.37 8.13 2qbg11 LEU 35 HA 0.03 0.11 0.54 -0.75 4.35 4.28 2qbg11 LEU 35 HB2 0.01 0.01 0.15 -0.04 1.64 1.78 2qbg11 LEU 35 HB3 0.02 0.10 -0.27 -0.04 1.64 1.45 2qbg11 LEU 35 HG -0.03 0.13 -0.28 -0.04 1.64 1.42 2qbg11 LEU 35 HD13 -0.04 -0.01 -0.11 -0.04 0.93 0.73 2qbg11 LEU 35 HD23 0.01 -0.04 -0.20 -0.04 0.89 0.62 2qbg11 LYS 36 H 0.12 -0.14 0.28 -0.55 8.42 8.13 2qbg11 LYS 36 HA 0.18 -0.12 0.85 -0.75 4.32 4.48 2qbg11 LYS 36 HB2 0.09 0.32 0.26 -0.04 1.87 2.49 2qbg11 LYS 36 HB3 0.14 0.04 0.08 -0.04 1.79 2.01 2qbg11 LYS 36 HG2 0.07 -0.07 -0.18 -0.04 1.46 1.24 2qbg11 LYS 36 HG3 0.06 -0.14 -0.20 -0.04 1.46 1.15 2qbg11 LYS 36 HD2 0.04 -0.02 -0.11 -0.04 1.69 1.55 2qbg11 LYS 36 HD3 0.04 0.08 -0.13 -0.04 1.68 1.63 2qbg11 LYS 36 HE2 0.03 0.00 -0.06 -0.04 2.99 2.92 2qbg11 LYS 36 HE3 0.07 0.04 -0.08 -0.04 2.99 2.98 2qbg11 LYS 37 H 0.39 0.19 0.22 -0.55 8.42 8.67 2qbg11 LYS 37 HA 0.03 0.23 0.70 -0.75 4.32 4.52 2qbg11 LYS 37 HB2 -0.63 -0.01 -0.08 -0.04 1.87 1.11 2qbg11 LYS 37 HB3 -0.61 -0.07 0.15 -0.04 1.79 1.22 2qbg11 LYS 37 HG2 -0.25 0.20 -0.17 -0.04 1.46 1.20 2qbg11 LYS 37 HG3 -0.17 -0.19 -0.56 -0.04 1.46 0.50 2qbg11 LYS 37 HD2 -0.45 0.01 -0.14 -0.04 1.69 1.07 2qbg11 LYS 37 HD3 -1.54 -0.02 -0.09 -0.04 1.68 -0.01 2qbg11 LYS 37 HE2 -0.99 -0.01 -0.02 -0.04 2.99 1.93 2qbg11 LYS 37 HE3 -0.93 -0.02 0.01 -0.04 2.99 2.01 2qbg11 PHE 38 H -0.06 0.20 0.11 -0.55 8.34 8.04 2qbg11 PHE 38 HA -0.51 0.09 0.73 -0.75 4.62 4.18 2qbg11 PHE 38 HB2 -0.56 0.03 -0.02 -0.04 3.15 2.57 2qbg11 PHE 38 HB3 -0.09 0.02 0.05 -0.04 3.06 3.00 2qbg11 PHE 38 HD2 -0.02 -0.02 -0.22 -0.04 7.28 6.97 2qbg11 PHE 38 HE2 0.03 0.07 -0.22 -0.04 7.38 7.21 2qbg11 PHE 38 HZ 0.01 0.11 -0.15 -0.04 7.32 7.25 2qbg11 ASP 39 H -0.70 0.36 -0.19 -0.55 8.40 7.32 2qbg11 ASP 39 HA -0.36 0.22 0.77 -0.75 4.63 4.51 2qbg11 ASP 39 HB2 -0.16 0.01 -0.06 -0.04 2.71 2.45 2qbg11 ASP 39 HB3 -0.30 0.23 0.17 -0.04 2.70 2.75 2qbg11 PRO 40 HA 0.10 0.09 0.31 -0.51 4.44 4.44 2qbg11 PRO 40 HB2 0.02 -0.03 0.06 -0.04 2.28 2.29 2qbg11 PRO 40 HB3 0.11 0.08 0.04 -0.04 2.02 2.21 2qbg11 PRO 40 HG2 0.12 0.08 0.05 -0.04 2.03 2.24 2qbg11 PRO 40 HG3 0.27 0.05 -0.01 -0.04 2.03 2.30 2qbg11 PRO 40 HD2 -1.58 0.04 0.17 -0.04 3.68 2.28 2qbg11 PRO 40 HD3 -0.30 0.54 -0.01 -0.04 3.65 3.85 2qbg11 VAL 41 H -0.14 0.07 -0.21 -0.55 8.24 7.41 2qbg11 VAL 41 HA -0.00 0.10 0.35 -0.75 4.13 3.82 2qbg11 VAL 41 HB -0.05 -0.11 0.07 -0.04 2.12 1.99 2qbg11 VAL 41 HG13 -0.00 0.02 -0.11 -0.04 0.97 0.83 2qbg11 VAL 41 HG23 0.07 -0.01 0.03 -0.04 0.95 1.00 2qbg11 VAL 42 H -0.15 0.06 -0.11 -0.55 8.24 7.49 2qbg11 VAL 42 HA -0.05 0.13 0.55 -0.75 4.13 4.00 2qbg11 VAL 42 HB -0.15 0.04 0.05 -0.04 2.12 2.03 2qbg11 VAL 42 HG13 -0.05 0.01 0.08 -0.04 0.97 0.97 2qbg11 VAL 42 HG23 -0.08 -0.03 0.02 -0.04 0.95 0.82 2qbg11 ARG 43 H -0.20 0.15 -0.68 -0.55 8.46 7.17 2qbg11 ARG 43 HA -0.11 -0.07 0.20 -0.75 4.34 3.60 2qbg11 ARG 43 HB2 0.03 0.12 -0.27 -0.04 1.90 1.74 2qbg11 ARG 43 HB3 0.15 -0.09 0.20 -0.04 1.80 2.02 2qbg11 ARG 43 HG2 0.14 -0.11 0.04 -0.04 1.67 1.70 2qbg11 ARG 43 HG3 0.05 0.50 0.06 -0.04 1.67 2.24 2qbg11 ARG 43 HD2 0.05 -0.07 -0.01 -0.04 3.22 3.15 2qbg11 ARG 43 HD3 0.04 -0.04 0.00 -0.04 3.22 3.18 2qbg11 GLN 44 H -0.43 0.19 -0.35 -0.55 8.47 7.33 2qbg11 GLN 44 HA 0.07 0.09 0.74 -0.75 4.36 4.51 2qbg11 GLN 44 HB2 -0.05 0.15 -0.21 -0.04 2.15 2.00 2qbg11 GLN 44 HB3 -0.04 0.03 -0.07 -0.04 2.02 1.90 2qbg11 GLN 44 HG2 0.06 0.11 0.07 -0.04 2.40 2.59 2qbg11 GLN 44 HG3 0.02 -0.03 0.00 -0.04 2.39 2.34 2qbg11 GLN 44 HE21 0.05 -0.03 0.01 -0.04 6.97 6.96 2qbg11 GLN 44 HE22 0.03 -0.02 0.01 -0.04 7.69 7.67 2qbg11 HIS 45 H 0.30 0.14 0.11 -0.55 8.41 8.41 2qbg11 HIS 45 HA 0.05 0.03 0.59 -0.75 4.63 4.54 2qbg11 HIS 45 HB2 0.10 -0.03 0.11 -0.04 3.26 3.40 2qbg11 HIS 45 HB3 0.08 0.06 -0.04 -0.04 3.20 3.25 2qbg11 HIS 45 HD2 0.10 0.09 -0.21 -0.04 6.97 6.90 2qbg11 HIS 45 HE1 0.10 0.01 -0.06 -0.04 7.75 7.76 2qbg11 VAL 46 H 0.12 0.64 0.39 -0.55 8.24 8.84 2qbg11 VAL 46 HA 0.03 0.15 0.51 -0.75 4.13 4.06 2qbg11 VAL 46 HB -0.09 0.20 -0.26 -0.04 2.12 1.92 2qbg11 VAL 46 HG13 -0.28 -0.03 -0.22 -0.04 0.97 0.40 2qbg11 VAL 46 HG23 -0.07 -0.12 0.14 -0.04 0.95 0.85 2qbg11 ILE 47 H -0.05 0.19 0.15 -0.55 8.25 7.99 2qbg11 ILE 47 HA 0.07 0.08 1.00 -0.75 4.18 4.59 2qbg11 ILE 47 HB -0.01 -0.00 0.19 -0.04 1.89 2.03 2qbg11 ILE 47 HG12 0.02 0.07 -0.02 -0.04 1.49 1.51 2qbg11 ILE 47 HG13 0.03 0.04 -0.15 -0.04 1.21 1.10 2qbg11 ILE 47 HG23 0.03 0.03 -0.11 -0.04 0.93 0.84 2qbg11 ILE 47 HD13 -0.00 -0.02 0.04 -0.04 0.88 0.85 2qbg11 TYR 48 H 0.24 -0.04 0.28 -0.55 8.29 8.21 2qbg11 TYR 48 HA 0.07 0.29 0.73 -0.75 4.56 4.91 2qbg11 TYR 48 HB2 0.04 -0.17 0.05 -0.04 3.06 2.94 2qbg11 TYR 48 HB3 0.10 0.15 -0.16 -0.04 2.98 3.03 2qbg11 TYR 48 HD2 0.14 -0.05 -0.47 -0.04 7.15 6.72 2qbg11 TYR 48 HE2 0.21 0.03 -0.55 -0.04 6.85 6.49 2qbg11 LYS 49 H 0.14 0.75 0.27 -0.55 8.42 9.02 2qbg11 LYS 49 HA 0.08 0.23 0.93 -0.75 4.32 4.81 2qbg11 LYS 49 HB2 0.03 0.03 -0.07 -0.04 1.87 1.82 2qbg11 LYS 49 HB3 0.04 -0.01 0.12 -0.04 1.79 1.91 2qbg11 LYS 49 HG2 0.03 -0.04 0.03 -0.04 1.46 1.44 2qbg11 LYS 49 HG3 0.04 0.11 0.01 -0.04 1.46 1.59 2qbg11 LYS 49 HD2 0.02 0.01 -0.07 -0.04 1.69 1.62 2qbg11 LYS 49 HD3 0.03 -0.00 -0.18 -0.04 1.68 1.48 2qbg11 LYS 49 HE2 0.01 -0.02 -0.05 -0.04 2.99 2.89 2qbg11 LYS 49 HE3 0.01 0.03 -0.05 -0.04 2.99 2.94 2qbg11 GLU 50 H 0.05 0.07 0.09 -0.55 8.60 8.26 2qbg11 GLU 50 HA 0.04 -0.09 0.41 -0.75 4.29 3.89 2qbg11 GLU 50 HB2 0.04 -0.03 0.07 -0.04 2.09 2.13 2qbg11 GLU 50 HB3 0.09 -0.02 0.02 -0.04 1.99 2.03 2qbg11 GLU 50 HG2 0.03 0.04 0.10 -0.04 2.34 2.47 2qbg11 GLU 50 HG3 0.06 -0.05 -0.11 -0.04 2.34 2.20 2qbg11 ALA 51 H 0.04 0.05 -0.06 -0.55 8.40 7.89 2qbg11 ALA 51 HA 0.04 -0.01 0.38 -0.75 4.34 4.01 2qbg11 ALA 51 HB3 0.04 0.07 -0.03 -0.04 1.41 1.45 2qbg11 LYS 52 H 0.03 0.13 -0.01 -0.55 8.42 8.02 2qbg11 LYS 52 HA 0.02 0.06 0.13 -0.75 4.32 3.77 2qbg11 LYS 52 HB2 0.02 -0.01 -0.05 -0.04 1.87 1.78 2qbg11 LYS 52 HB3 0.01 0.05 0.04 -0.04 1.79 1.84 2qbg11 LYS 52 HG2 0.01 0.02 0.04 -0.04 1.46 1.49 2qbg11 LYS 52 HG3 0.02 -0.02 0.05 -0.04 1.46 1.47 2qbg11 LYS 52 HD2 0.01 0.01 0.01 -0.04 1.69 1.67 2qbg11 LYS 52 HD3 0.01 0.02 0.01 -0.04 1.68 1.69 2qbg11 LYS 52 HE2 0.01 -0.01 -0.00 -0.04 2.99 2.95 2qbg11 LYS 52 HE3 0.02 0.09 -0.08 -0.04 2.99 2.98