============================================================================= 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. PHE 8 1.000 16.551 -8.764 -11.877 -99.200 -91.000 TRP 14 1.040 15.489 2.729 5.344 -99.200 -91.000 TRP6 14 1.020 14.700 3.111 7.534 -99.200 -91.000 TYR 28 0.840 9.292 6.999 -0.070 -99.200 -91.000 TYR 31 0.840 3.751 7.281 -7.133 -99.200 -91.000 HIS 49 0.900 -5.214 1.567 2.917 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2yqpA16 GLY 1 HA2 -0.00 -0.07 0.14 -0.51 4.01 3.57 2yqpA16 GLY 1 HA3 -0.00 -0.05 0.13 -0.51 4.01 3.58 2yqpA16 SER 2 H -0.00 -0.03 0.03 -0.55 8.46 7.91 2yqpA16 SER 2 HA -0.00 0.26 0.78 -0.75 4.49 4.77 2yqpA16 SER 2 HB2 -0.00 -0.19 0.10 -0.04 3.95 3.82 2yqpA16 SER 2 HB3 -0.00 0.03 -0.03 -0.04 3.93 3.88 2yqpA16 SER 3 H -0.00 0.06 0.13 -0.55 8.46 8.10 2yqpA16 SER 3 HA 0.00 -0.03 0.36 -0.75 4.49 4.06 2yqpA16 SER 3 HB2 0.00 -0.05 -0.21 -0.04 3.95 3.65 2yqpA16 SER 3 HB3 0.00 0.21 0.29 -0.04 3.93 4.40 2yqpA16 GLY 4 H -0.00 0.13 0.06 -0.55 8.43 8.07 2yqpA16 GLY 4 HA2 0.01 0.14 0.86 -0.51 4.01 4.51 2yqpA16 GLY 4 HA3 0.00 0.10 0.21 -0.51 4.01 3.81 2yqpA16 SER 5 H 0.01 0.11 0.09 -0.55 8.46 8.12 2yqpA16 SER 5 HA 0.01 -0.01 0.35 -0.75 4.49 4.08 2yqpA16 SER 5 HB2 0.01 0.08 -0.11 -0.04 3.95 3.89 2yqpA16 SER 5 HB3 0.02 -0.08 0.08 -0.04 3.93 3.90 2yqpA16 SER 6 H 0.00 0.12 0.17 -0.55 8.46 8.21 2yqpA16 SER 6 HA -0.03 0.17 0.70 -0.75 4.49 4.58 2yqpA16 SER 6 HB2 -0.02 0.05 -0.18 -0.04 3.95 3.77 2yqpA16 SER 6 HB3 -0.03 -0.04 -0.01 -0.04 3.93 3.81 2yqpA16 GLY 7 H -0.05 0.35 0.16 -0.55 8.43 8.34 2yqpA16 GLY 7 HA2 -0.01 0.12 0.47 -0.51 4.01 4.08 2yqpA16 GLY 7 HA3 0.02 -0.04 0.26 -0.51 4.01 3.75 2yqpA16 PHE 8 H 0.15 -0.01 0.11 -0.55 8.34 8.03 2yqpA16 PHE 8 HA 0.01 0.29 0.96 -0.75 4.62 5.12 2yqpA16 PHE 8 HB2 0.01 -0.04 0.10 -0.04 3.15 3.18 2yqpA16 PHE 8 HB3 0.01 0.04 0.05 -0.04 3.06 3.11 2yqpA16 PHE 8 HD2 0.01 -0.00 0.01 -0.04 7.28 7.25 2yqpA16 PHE 8 HE2 0.01 0.01 -0.01 -0.04 7.38 7.35 2yqpA16 PHE 8 HZ 0.01 0.01 -0.01 -0.04 7.32 7.29 2yqpA16 SER 9 H 0.19 -0.02 0.14 -0.55 8.46 8.23 2yqpA16 SER 9 HA 0.09 0.16 0.43 -0.75 4.49 4.42 2yqpA16 SER 9 HB2 0.10 0.12 -0.28 -0.04 3.95 3.85 2yqpA16 SER 9 HB3 0.04 -0.01 0.04 -0.04 3.93 3.96 2yqpA16 LYS 10 H 0.09 -0.05 0.10 -0.55 8.42 8.01 2yqpA16 LYS 10 HA 0.04 0.24 0.63 -0.75 4.32 4.48 2yqpA16 LYS 10 HB2 0.05 -0.04 -0.18 -0.04 1.87 1.66 2yqpA16 LYS 10 HB3 0.05 -0.01 0.16 -0.04 1.79 1.95 2yqpA16 LYS 10 HG2 0.03 -0.01 0.12 -0.04 1.46 1.56 2yqpA16 LYS 10 HG3 0.02 0.10 0.09 -0.04 1.46 1.63 2yqpA16 LYS 10 HD2 0.03 -0.04 0.06 -0.04 1.69 1.69 2yqpA16 LYS 10 HD3 0.01 0.02 0.04 -0.04 1.68 1.72 2yqpA16 LYS 10 HE2 0.01 0.03 0.01 -0.04 2.99 3.00 2yqpA16 LYS 10 HE3 0.01 -0.01 -0.02 -0.04 2.99 2.93 2yqpA16 THR 11 H 0.06 0.24 -0.02 -0.55 8.28 8.00 2yqpA16 THR 11 HA 0.04 0.18 0.85 -0.75 4.39 4.71 2yqpA16 THR 11 HB 0.04 0.05 -0.14 -0.04 4.32 4.23 2yqpA16 THR 11 HG23 0.03 0.01 0.05 -0.04 1.22 1.27 2yqpA16 GLN 12 H 0.04 0.13 0.09 -0.55 8.47 8.20 2yqpA16 GLN 12 HA 0.06 -0.01 0.38 -0.75 4.36 4.04 2yqpA16 GLN 12 HB2 0.05 0.23 0.06 -0.04 2.15 2.44 2yqpA16 GLN 12 HB3 0.05 -0.08 0.08 -0.04 2.02 2.02 2yqpA16 GLN 12 HG2 0.03 -0.06 -0.02 -0.04 2.40 2.30 2yqpA16 GLN 12 HG3 0.03 -0.03 -0.00 -0.04 2.39 2.34 2yqpA16 GLN 12 HE21 0.03 -0.03 -0.08 -0.04 6.97 6.84 2yqpA16 GLN 12 HE22 0.02 0.05 -0.19 -0.04 7.69 7.54 2yqpA16 ARG 13 H 0.08 0.04 -0.05 -0.55 8.46 7.98 2yqpA16 ARG 13 HA 0.11 0.18 0.66 -0.75 4.34 4.53 2yqpA16 ARG 13 HB2 0.09 0.06 0.01 -0.04 1.90 2.02 2yqpA16 ARG 13 HB3 0.05 -0.05 -0.13 -0.04 1.80 1.63 2yqpA16 ARG 13 HG2 -0.00 -0.18 0.02 -0.04 1.67 1.47 2yqpA16 ARG 13 HG3 -0.08 0.28 -0.18 -0.04 1.67 1.64 2yqpA16 ARG 13 HD2 -0.03 0.05 -0.04 -0.04 3.22 3.16 2yqpA16 ARG 13 HD3 -0.00 -0.04 -0.07 -0.04 3.22 3.08 2yqpA16 TRP 14 H 0.29 0.09 0.11 -0.55 7.97 7.91 2yqpA16 TRP 14 HA 0.03 0.08 0.38 -0.75 4.62 4.36 2yqpA16 TRP 14 HB2 0.01 0.07 0.13 -0.04 3.23 3.40 2yqpA16 TRP 14 HB3 -0.00 -0.06 0.14 -0.04 3.23 3.27 2yqpA16 TRP 14 HD1 -0.03 -0.07 -0.13 -0.04 7.22 6.96 2yqpA16 TRP 14 HE1 -0.03 -0.04 -0.15 -0.04 10.20 9.94 2yqpA16 TRP 14 HE3 0.01 -0.03 0.05 -0.04 7.59 7.57 2yqpA16 TRP 14 HZ2 -0.01 -0.07 -0.11 -0.04 7.44 7.21 2yqpA16 TRP 14 HZ3 0.00 -0.04 -0.00 -0.04 7.13 7.05 2yqpA16 TRP 14 HH2 -0.00 -0.07 -0.01 -0.04 7.19 7.07 2yqpA16 ALA 15 H -0.47 0.24 0.25 -0.55 8.40 7.87 2yqpA16 ALA 15 HA -0.93 0.08 0.84 -0.75 4.34 3.58 2yqpA16 ALA 15 HB3 -0.20 0.06 0.06 -0.04 1.41 1.28 2yqpA16 GLU 16 H -0.59 0.07 0.14 -0.55 8.60 7.67 2yqpA16 GLU 16 HA -0.61 0.14 0.44 -0.75 4.29 3.50 2yqpA16 GLU 16 HB2 -0.23 -0.00 0.16 -0.04 2.09 1.99 2yqpA16 GLU 16 HB3 -0.12 -0.16 0.09 -0.04 1.99 1.75 2yqpA16 GLU 16 HG2 -0.03 0.01 0.05 -0.04 2.34 2.33 2yqpA16 GLU 16 HG3 0.03 0.06 0.08 -0.04 2.34 2.47 2yqpA16 PRO 17 HA -0.02 0.16 0.40 -0.51 4.44 4.47 2yqpA16 PRO 17 HB2 0.03 0.04 0.04 -0.04 2.28 2.35 2yqpA16 PRO 17 HB3 0.08 0.04 0.12 -0.04 2.02 2.22 2yqpA16 PRO 17 HG2 0.03 0.03 0.02 -0.04 2.03 2.06 2yqpA16 PRO 17 HG3 0.10 0.05 0.07 -0.04 2.03 2.21 2yqpA16 PRO 17 HD2 -0.00 0.04 0.23 -0.04 3.68 3.90 2yqpA16 PRO 17 HD3 0.16 0.18 0.20 -0.04 3.65 4.15 2yqpA16 GLY 18 H -0.07 -0.08 -0.51 -0.55 8.43 7.22 2yqpA16 GLY 18 HA2 -0.02 0.22 0.78 -0.51 4.01 4.47 2yqpA16 GLY 18 HA3 -0.03 -0.04 0.22 -0.51 4.01 3.65 2yqpA16 GLU 19 H -0.09 0.03 -0.24 -0.55 8.60 7.74 2yqpA16 GLU 19 HA -0.01 0.17 0.68 -0.75 4.29 4.37 2yqpA16 GLU 19 HB2 -0.12 -0.12 0.09 -0.04 2.09 1.89 2yqpA16 GLU 19 HB3 0.11 0.10 0.02 -0.04 1.99 2.18 2yqpA16 GLU 19 HG2 -0.10 -0.06 0.03 -0.04 2.34 2.17 2yqpA16 GLU 19 HG3 0.03 0.06 0.04 -0.04 2.34 2.43 2yqpA16 PRO 20 HA -0.05 0.11 0.38 -0.51 4.44 4.36 2yqpA16 PRO 20 HB2 -0.17 -0.02 -0.04 -0.04 2.28 2.01 2yqpA16 PRO 20 HB3 -0.07 0.09 0.05 -0.04 2.02 2.05 2yqpA16 PRO 20 HG2 -0.18 -0.04 0.00 -0.04 2.03 1.77 2yqpA16 PRO 20 HG3 -0.06 0.08 0.04 -0.04 2.03 2.06 2yqpA16 PRO 20 HD2 0.13 0.01 0.18 -0.04 3.68 3.97 2yqpA16 PRO 20 HD3 0.01 0.19 0.17 -0.04 3.65 3.98 2yqpA16 ILE 21 H -0.07 0.28 0.09 -0.55 8.25 8.00 2yqpA16 ILE 21 HA -0.08 -0.15 0.63 -0.75 4.18 3.82 2yqpA16 ILE 21 HB -0.03 0.07 -0.12 -0.04 1.89 1.78 2yqpA16 ILE 21 HG12 -0.04 0.22 -0.18 -0.04 1.49 1.45 2yqpA16 ILE 21 HG13 -0.04 0.03 -0.85 -0.04 1.21 0.31 2yqpA16 ILE 21 HG23 0.01 -0.05 -0.36 -0.04 0.93 0.49 2yqpA16 ILE 21 HD13 -0.05 0.04 -0.17 -0.04 0.88 0.66 2yqpA16 CYS 22 H -0.07 -0.03 -0.35 -0.55 8.50 7.51 2yqpA16 CYS 22 HA -0.09 0.28 0.20 -0.75 4.58 4.22 2yqpA16 CYS 22 HB2 -0.04 0.15 0.15 -0.04 2.97 3.19 2yqpA16 CYS 22 HB3 -0.02 -0.28 0.14 -0.04 2.97 2.78 2yqpA16 VAL 23 H -0.10 0.30 0.33 -0.55 8.24 8.22 2yqpA16 VAL 23 HA -0.05 0.26 0.67 -0.75 4.13 4.24 2yqpA16 VAL 23 HB -0.14 0.06 0.16 -0.04 2.12 2.16 2yqpA16 VAL 23 HG13 -0.18 0.00 0.07 -0.04 0.97 0.83 2yqpA16 VAL 23 HG23 -0.41 0.02 0.02 -0.04 0.95 0.54 2yqpA16 VAL 24 H -0.02 -0.27 -0.14 -0.55 8.24 7.25 2yqpA16 VAL 24 HA 0.02 0.35 0.88 -0.75 4.13 4.62 2yqpA16 VAL 24 HB 0.02 0.09 0.02 -0.04 2.12 2.21 2yqpA16 VAL 24 HG13 0.05 0.02 -0.20 -0.04 0.97 0.81 2yqpA16 VAL 24 HG23 0.01 -0.05 0.01 -0.04 0.95 0.88 2yqpA16 CYS 25 H -0.00 -0.29 -0.08 -0.55 8.50 7.58 2yqpA16 CYS 25 HA 0.02 0.28 0.75 -0.75 4.58 4.87 2yqpA16 CYS 25 HB2 0.01 -0.28 0.20 -0.04 2.97 2.86 2yqpA16 CYS 25 HB3 0.02 0.15 -0.02 -0.04 2.97 3.09 2yqpA16 GLY 26 H 0.02 -0.23 0.06 -0.55 8.43 7.73 2yqpA16 GLY 26 HA2 0.03 0.15 0.17 -0.51 4.01 3.85 2yqpA16 GLY 26 HA3 0.04 0.31 0.88 -0.51 4.01 4.73 2yqpA16 ARG 27 H 0.03 -0.21 0.05 -0.55 8.46 7.78 2yqpA16 ARG 27 HA 0.13 0.22 0.68 -0.75 4.34 4.62 2yqpA16 ARG 27 HB2 0.07 -0.31 -0.06 -0.04 1.90 1.56 2yqpA16 ARG 27 HB3 0.11 0.07 -0.93 -0.04 1.80 1.01 2yqpA16 ARG 27 HG2 0.07 -0.14 -0.83 -0.04 1.67 0.73 2yqpA16 ARG 27 HG3 0.07 0.10 -0.12 -0.04 1.67 1.68 2yqpA16 ARG 27 HD2 0.11 0.12 0.01 -0.04 3.22 3.42 2yqpA16 ARG 27 HD3 0.16 -0.04 -0.01 -0.04 3.22 3.29 2yqpA16 TYR 28 H 0.06 0.03 0.16 -0.55 8.29 8.00 2yqpA16 TYR 28 HA -0.11 0.33 0.72 -0.75 4.56 4.75 2yqpA16 TYR 28 HB2 -0.15 0.32 -0.22 -0.04 3.06 2.98 2yqpA16 TYR 28 HB3 -0.08 -0.18 -0.01 -0.04 2.98 2.67 2yqpA16 TYR 28 HD2 -0.14 0.05 0.02 -0.04 7.15 7.04 2yqpA16 TYR 28 HE2 -0.13 0.00 -0.01 -0.04 6.85 6.67 2yqpA16 GLY 29 H -0.67 0.96 -0.07 -0.55 8.43 8.10 2yqpA16 GLY 29 HA2 -0.35 0.04 0.43 -0.51 4.01 3.61 2yqpA16 GLY 29 HA3 -0.33 -0.02 -0.12 -0.51 4.01 3.03 2yqpA16 GLU 30 H -0.75 0.10 -0.09 -0.55 8.60 7.31 2yqpA16 GLU 30 HA -0.47 0.08 0.36 -0.75 4.29 3.51 2yqpA16 GLU 30 HB2 -0.10 -0.05 0.13 -0.04 2.09 2.03 2yqpA16 GLU 30 HB3 -0.66 0.03 0.08 -0.04 1.99 1.40 2yqpA16 GLU 30 HG2 -0.33 -0.00 0.01 -0.04 2.34 1.98 2yqpA16 GLU 30 HG3 0.01 0.03 0.13 -0.04 2.34 2.47 2yqpA16 TYR 31 H -0.27 0.41 -0.27 -0.55 8.29 7.61 2yqpA16 TYR 31 HA -0.07 0.20 0.90 -0.75 4.56 4.84 2yqpA16 TYR 31 HB2 -0.07 -0.05 -0.15 -0.04 3.06 2.75 2yqpA16 TYR 31 HB3 -0.05 -0.02 -0.14 -0.04 2.98 2.73 2yqpA16 TYR 31 HD2 -0.03 0.01 -0.24 -0.04 7.15 6.85 2yqpA16 TYR 31 HE2 -0.00 -0.02 -0.04 -0.04 6.85 6.75 2yqpA16 ILE 32 H 0.09 0.22 0.13 -0.55 8.25 8.13 2yqpA16 ILE 32 HA -0.01 0.16 0.93 -0.75 4.18 4.51 2yqpA16 ILE 32 HB 0.00 -0.07 0.10 -0.04 1.89 1.89 2yqpA16 ILE 32 HG12 -0.04 0.03 -0.03 -0.04 1.49 1.41 2yqpA16 ILE 32 HG13 -0.07 0.02 -0.16 -0.04 1.21 0.97 2yqpA16 ILE 32 HG23 -0.01 -0.01 -0.07 -0.04 0.93 0.79 2yqpA16 ILE 32 HD13 -0.05 0.00 -0.17 -0.04 0.88 0.63 2yqpA16 CYS 33 H -0.01 0.20 -0.12 -0.55 8.50 8.03 2yqpA16 CYS 33 HA -0.00 0.11 0.39 -0.75 4.58 4.32 2yqpA16 CYS 33 HB2 0.02 0.06 0.00 -0.04 2.97 3.01 2yqpA16 CYS 33 HB3 0.02 -0.26 -0.01 -0.04 2.97 2.68 2yqpA16 ASP 34 H 0.00 -0.02 0.16 -0.55 8.40 7.99 2yqpA16 ASP 34 HA 0.00 0.36 0.92 -0.75 4.63 5.16 2yqpA16 ASP 34 HB2 -0.00 -0.06 0.12 -0.04 2.71 2.72 2yqpA16 ASP 34 HB3 -0.00 0.04 0.03 -0.04 2.70 2.73 2yqpA16 LYS 35 H 0.00 0.03 0.17 -0.55 8.42 8.06 2yqpA16 LYS 35 HA 0.00 0.16 0.39 -0.75 4.32 4.13 2yqpA16 LYS 35 HB2 0.01 -0.15 0.16 -0.04 1.87 1.85 2yqpA16 LYS 35 HB3 0.00 0.11 0.02 -0.04 1.79 1.88 2yqpA16 LYS 35 HG2 -0.00 0.09 0.05 -0.04 1.46 1.56 2yqpA16 LYS 35 HG3 -0.00 -0.06 0.11 -0.04 1.46 1.46 2yqpA16 LYS 35 HD2 0.00 -0.08 0.06 -0.04 1.69 1.63 2yqpA16 LYS 35 HD3 -0.00 0.06 0.03 -0.04 1.68 1.73 2yqpA16 LYS 35 HE2 -0.01 0.06 0.02 -0.04 2.99 3.02 2yqpA16 LYS 35 HE3 -0.00 -0.00 0.04 -0.04 2.99 2.98 2yqpA16 THR 36 H 0.03 -0.10 -0.09 -0.55 8.28 7.57 2yqpA16 THR 36 HA 0.04 0.27 0.61 -0.75 4.39 4.55 2yqpA16 THR 36 HB 0.13 0.02 -0.04 -0.04 4.32 4.40 2yqpA16 THR 36 HG23 0.06 0.04 -0.02 -0.04 1.22 1.26 2yqpA16 ASP 37 H 0.02 -0.23 -0.63 -0.55 8.40 7.02 2yqpA16 ASP 37 HA -0.00 0.30 -0.02 -0.75 4.63 4.16 2yqpA16 ASP 37 HB2 0.00 0.16 0.02 -0.04 2.71 2.85 2yqpA16 ASP 37 HB3 -0.00 -0.02 0.10 -0.04 2.70 2.74 2yqpA16 GLU 38 H 0.01 -0.23 -0.64 -0.55 8.60 7.19 2yqpA16 GLU 38 HA -0.07 0.21 0.30 -0.75 4.29 3.97 2yqpA16 GLU 38 HB2 -0.02 -0.09 -0.03 -0.04 2.09 1.91 2yqpA16 GLU 38 HB3 -0.17 -0.05 -0.03 -0.04 1.99 1.69 2yqpA16 GLU 38 HG2 -1.19 -0.01 0.02 -0.04 2.34 1.12 2yqpA16 GLU 38 HG3 -0.29 0.01 0.12 -0.04 2.34 2.13 2yqpA16 ASP 39 H -0.16 0.17 0.14 -0.55 8.40 8.01 2yqpA16 ASP 39 HA -0.08 0.36 0.96 -0.75 4.63 5.11 2yqpA16 ASP 39 HB2 -0.11 0.21 -0.07 -0.04 2.71 2.69 2yqpA16 ASP 39 HB3 -0.16 -0.03 -0.17 -0.04 2.70 2.30 2yqpA16 VAL 40 H -0.08 1.01 0.26 -0.55 8.24 8.88 2yqpA16 VAL 40 HA -0.07 -0.04 0.80 -0.75 4.13 4.07 2yqpA16 VAL 40 HB 0.02 -0.13 0.04 -0.04 2.12 2.01 2yqpA16 VAL 40 HG13 -0.02 -0.03 -0.43 -0.04 0.97 0.46 2yqpA16 VAL 40 HG23 0.06 0.01 -0.22 -0.04 0.95 0.76 2yqpA16 CYS 41 H -0.03 -0.00 0.26 -0.55 8.50 8.19 2yqpA16 CYS 41 HA -0.18 0.10 0.95 -0.75 4.58 4.70 2yqpA16 CYS 41 HB2 -0.02 -0.01 0.18 -0.04 2.97 3.08 2yqpA16 CYS 41 HB3 -0.05 0.23 0.28 -0.04 2.97 3.39 2yqpA16 SER 42 H 0.04 -0.09 0.17 -0.55 8.46 8.04 2yqpA16 SER 42 HA 0.18 0.38 0.92 -0.75 4.49 5.20 2yqpA16 SER 42 HB2 0.04 -0.10 0.09 -0.04 3.95 3.94 2yqpA16 SER 42 HB3 0.06 -0.07 0.22 -0.04 3.93 4.10 2yqpA16 LEU 43 H 0.06 0.24 0.17 -0.55 8.37 8.30 2yqpA16 LEU 43 HA 0.00 0.18 0.59 -0.75 4.35 4.36 2yqpA16 LEU 43 HB2 0.01 0.01 0.15 -0.04 1.64 1.76 2yqpA16 LEU 43 HB3 -0.02 0.06 -0.00 -0.04 1.64 1.64 2yqpA16 LEU 43 HG -0.07 0.01 -0.01 -0.04 1.64 1.52 2yqpA16 LEU 43 HD13 -0.05 0.03 0.01 -0.04 0.93 0.88 2yqpA16 LEU 43 HD23 -0.13 0.01 -0.01 -0.04 0.89 0.72 2yqpA16 GLU 44 H 0.03 0.07 0.01 -0.55 8.60 8.16 2yqpA16 GLU 44 HA 0.01 0.16 0.39 -0.75 4.29 4.11 2yqpA16 GLU 44 HB2 0.01 0.06 0.05 -0.04 2.09 2.17 2yqpA16 GLU 44 HB3 0.02 -0.07 -0.00 -0.04 1.99 1.90 2yqpA16 GLU 44 HG2 0.01 0.04 -0.24 -0.04 2.34 2.12 2yqpA16 GLU 44 HG3 0.01 0.04 -0.00 -0.04 2.34 2.35 2yqpA16 CYS 45 H 0.03 -0.02 -0.44 -0.55 8.50 7.52 2yqpA16 CYS 45 HA 0.03 0.21 0.38 -0.75 4.58 4.44 2yqpA16 CYS 45 HB2 0.03 0.02 0.07 -0.04 2.97 3.04 2yqpA16 CYS 45 HB3 0.01 0.03 0.07 -0.04 2.97 3.03 2yqpA16 LYS 46 H 0.03 0.17 -0.44 -0.55 8.42 7.63 2yqpA16 LYS 46 HA 0.04 0.05 0.30 -0.75 4.32 3.96 2yqpA16 LYS 46 HB2 0.01 0.04 0.04 -0.04 1.87 1.92 2yqpA16 LYS 46 HB3 0.01 0.23 0.19 -0.04 1.79 2.18 2yqpA16 LYS 46 HG2 0.01 0.03 -0.17 -0.04 1.46 1.28 2yqpA16 LYS 46 HG3 0.02 -0.07 -0.10 -0.04 1.46 1.27 2yqpA16 LYS 46 HD2 -0.01 -0.05 -0.07 -0.04 1.69 1.51 2yqpA16 LYS 46 HD3 -0.03 0.03 -0.05 -0.04 1.68 1.58 2yqpA16 LYS 46 HE2 -0.02 0.01 -0.01 -0.04 2.99 2.93 2yqpA16 LYS 46 HE3 -0.02 -0.02 -0.03 -0.04 2.99 2.88 2yqpA16 ALA 47 H 0.02 0.37 -0.04 -0.55 8.40 8.21 2yqpA16 ALA 47 HA 0.01 -0.00 0.43 -0.75 4.34 4.03 2yqpA16 ALA 47 HB3 0.00 0.05 0.07 -0.04 1.41 1.49 2yqpA16 LYS 48 H 0.03 0.24 -0.55 -0.55 8.42 7.59 2yqpA16 LYS 48 HA 0.02 0.07 0.36 -0.75 4.32 4.00 2yqpA16 LYS 48 HB2 0.04 -0.06 0.23 -0.04 1.87 2.03 2yqpA16 LYS 48 HB3 0.04 0.00 -0.03 -0.04 1.79 1.77 2yqpA16 LYS 48 HG2 0.02 0.02 0.05 -0.04 1.46 1.51 2yqpA16 LYS 48 HG3 0.02 0.07 0.03 -0.04 1.46 1.54 2yqpA16 LYS 48 HD2 0.01 0.06 -0.04 -0.04 1.69 1.69 2yqpA16 LYS 48 HD3 0.02 -0.17 -0.09 -0.04 1.68 1.39 2yqpA16 LYS 48 HE2 0.02 -0.04 -0.00 -0.04 2.99 2.93 2yqpA16 LYS 48 HE3 0.02 0.02 0.03 -0.04 2.99 3.02 2yqpA16 HIS 49 H 0.11 0.37 -0.41 -0.55 8.41 7.94 2yqpA16 HIS 49 HA -0.00 0.20 0.72 -0.75 4.63 4.79 2yqpA16 HIS 49 HB2 -0.00 -0.02 0.02 -0.04 3.26 3.21 2yqpA16 HIS 49 HB3 -0.00 0.07 0.15 -0.04 3.20 3.38 2yqpA16 HIS 49 HD2 -0.01 -0.09 -0.13 -0.04 6.97 6.70 2yqpA16 HIS 49 HE1 -0.00 0.07 -0.00 -0.04 7.75 7.77 2yqpA16 LEU 50 H 0.05 0.48 0.10 -0.55 8.37 8.45 2yqpA16 LEU 50 HA -0.12 0.05 0.46 -0.75 4.35 3.99 2yqpA16 LEU 50 HB2 -0.00 0.00 0.21 -0.04 1.64 1.81 2yqpA16 LEU 50 HB3 -0.02 0.02 0.02 -0.04 1.64 1.62 2yqpA16 LEU 50 HG 0.06 0.22 -0.01 -0.04 1.64 1.87 2yqpA16 LEU 50 HD13 0.01 -0.02 -0.06 -0.04 0.93 0.82 2yqpA16 LEU 50 HD23 0.06 -0.02 0.01 -0.04 0.89 0.89 2yqpA16 LEU 51 H -0.03 0.62 0.04 -0.55 8.37 8.45 2yqpA16 LEU 51 HA -0.04 0.02 0.40 -0.75 4.35 3.98 2yqpA16 LEU 51 HB2 -0.02 -0.02 0.10 -0.04 1.64 1.66 2yqpA16 LEU 51 HB3 -0.01 0.08 0.14 -0.04 1.64 1.80 2yqpA16 LEU 51 HG -0.02 -0.00 -0.32 -0.04 1.64 1.25 2yqpA16 LEU 51 HD13 -0.01 -0.02 -0.05 -0.04 0.93 0.82 2yqpA16 LEU 51 HD23 -0.01 -0.09 -0.12 -0.04 0.89 0.63 2yqpA16 GLN 52 H -0.09 0.08 -1.05 -0.55 8.47 6.86 2yqpA16 GLN 52 HA -0.04 0.13 0.67 -0.75 4.36 4.36 2yqpA16 GLN 52 HB2 -0.07 0.06 0.18 -0.04 2.15 2.28 2yqpA16 GLN 52 HB3 -0.05 -0.04 0.04 -0.04 2.02 1.92 2yqpA16 GLN 52 HG2 -0.02 -0.08 -0.04 -0.04 2.40 2.23 2yqpA16 GLN 52 HG3 0.01 0.20 0.13 -0.04 2.39 2.69 2yqpA16 GLN 52 HE21 0.02 0.02 0.04 -0.04 6.97 7.01 2yqpA16 GLN 52 HE22 0.01 -0.02 0.03 -0.04 7.69 7.67 2yqpA16 VAL 53 H -0.20 0.38 -0.06 -0.55 8.24 7.81 2yqpA16 VAL 53 HA -0.12 0.11 0.62 -0.75 4.13 3.98 2yqpA16 VAL 53 HB -0.19 0.04 0.18 -0.04 2.12 2.11 2yqpA16 VAL 53 HG13 -0.07 -0.02 0.01 -0.04 0.97 0.85 2yqpA16 VAL 53 HG23 -0.63 -0.03 0.01 -0.04 0.95 0.26 2yqpA16 LYS 54 H -0.08 0.36 -0.18 -0.55 8.42 7.96 2yqpA16 LYS 54 HA -0.04 0.04 0.41 -0.75 4.32 3.98 2yqpA16 LYS 54 HB2 -0.04 0.15 0.04 -0.04 1.87 1.97 2yqpA16 LYS 54 HB3 -0.03 -0.02 0.01 -0.04 1.79 1.72 2yqpA16 LYS 54 HG2 -0.04 0.03 0.03 -0.04 1.46 1.44 2yqpA16 LYS 54 HG3 -0.03 -0.02 -0.02 -0.04 1.46 1.34 2yqpA16 LYS 54 HD2 -0.02 -0.02 0.03 -0.04 1.69 1.64 2yqpA16 LYS 54 HD3 -0.02 -0.03 -0.02 -0.04 1.68 1.57 2yqpA16 LYS 54 HE2 -0.02 0.01 -0.01 -0.04 2.99 2.93 2yqpA16 LYS 54 HE3 -0.02 0.01 -0.01 -0.04 2.99 2.93 2yqpA16 GLU 55 H -0.04 0.23 -0.63 -0.55 8.60 7.61 2yqpA16 GLU 55 HA -0.02 0.06 0.28 -0.75 4.29 3.86 2yqpA16 GLU 55 HB2 -0.02 0.01 0.02 -0.04 2.09 2.06 2yqpA16 GLU 55 HB3 -0.03 0.05 0.08 -0.04 1.99 2.05 2yqpA16 GLU 55 HG2 -0.03 -0.01 -0.00 -0.04 2.34 2.25 2yqpA16 GLU 55 HG3 -0.02 -0.05 -0.28 -0.04 2.34 1.95 2yqpA16 LYS 56 H -0.03 0.35 -0.55 -0.55 8.42 7.64 2yqpA16 LYS 56 HA -0.01 0.03 0.31 -0.75 4.32 3.89 2yqpA16 LYS 56 HB2 -0.02 0.16 0.12 -0.04 1.87 2.09 2yqpA16 LYS 56 HB3 -0.01 -0.05 -0.01 -0.04 1.79 1.68 2yqpA16 LYS 56 HG2 -0.01 -0.04 0.04 -0.04 1.46 1.42 2yqpA16 LYS 56 HG3 -0.02 -0.02 0.05 -0.04 1.46 1.43 2yqpA16 LYS 56 HD2 -0.02 -0.03 0.08 -0.04 1.69 1.68 2yqpA16 LYS 56 HD3 -0.03 0.14 0.12 -0.04 1.68 1.87 2yqpA16 LYS 56 HE2 -0.00 -0.02 0.02 -0.04 2.99 2.94 2yqpA16 LYS 56 HE3 0.00 -0.02 0.03 -0.04 2.99 2.96 2yqpA16 GLU 57 H -0.02 0.37 -0.25 -0.55 8.60 8.15 2yqpA16 GLU 57 HA -0.01 0.05 0.58 -0.75 4.29 4.16 2yqpA16 GLU 57 HB2 -0.02 0.11 0.16 -0.04 2.09 2.30 2yqpA16 GLU 57 HB3 -0.01 -0.02 -0.02 -0.04 1.99 1.90 2yqpA16 GLU 57 HG2 -0.01 -0.01 -0.02 -0.04 2.34 2.25 2yqpA16 GLU 57 HG3 -0.01 -0.02 0.02 -0.04 2.34 2.28 2yqpA16 GLU 58 H -0.01 0.33 -0.22 -0.55 8.60 8.16 2yqpA16 GLU 58 HA -0.01 0.10 0.61 -0.75 4.29 4.23 2yqpA16 GLU 58 HB2 -0.01 -0.03 0.03 -0.04 2.09 2.03 2yqpA16 GLU 58 HB3 -0.01 0.02 0.19 -0.04 1.99 2.15 2yqpA16 GLU 58 HG2 -0.01 0.02 0.07 -0.04 2.34 2.38 2yqpA16 GLU 58 HG3 -0.01 -0.02 0.01 -0.04 2.34 2.29 2yqpA16 LYS 59 H -0.01 0.24 -0.74 -0.55 8.42 7.35 2yqpA16 LYS 59 HA -0.01 0.12 0.69 -0.75 4.32 4.37 2yqpA16 LYS 59 HB2 -0.01 0.20 -0.15 -0.04 1.87 1.88 2yqpA16 LYS 59 HB3 -0.01 -0.07 0.00 -0.04 1.79 1.68 2yqpA16 LYS 59 HG2 -0.01 -0.02 0.10 -0.04 1.46 1.50 2yqpA16 LYS 59 HG3 -0.01 0.07 -0.09 -0.04 1.46 1.39 2yqpA16 LYS 59 HD2 -0.00 -0.03 -0.05 -0.04 1.69 1.56 2yqpA16 LYS 59 HD3 -0.00 -0.03 -0.05 -0.04 1.68 1.56 2yqpA16 LYS 59 HE2 -0.00 -0.01 -0.05 -0.04 2.99 2.89 2yqpA16 LYS 59 HE3 -0.00 0.01 -0.00 -0.04 2.99 2.95 2yqpA16 SER 60 H -0.01 0.27 0.04 -0.55 8.46 8.22 2yqpA16 SER 60 HA -0.00 0.22 0.70 -0.75 4.49 4.66 2yqpA16 SER 60 HB2 -0.00 0.02 0.04 -0.04 3.95 3.96 2yqpA16 SER 60 HB3 -0.00 -0.01 0.07 -0.04 3.93 3.95