============================================================================= 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 9.656 -11.323 -10.381 -99.200 -91.000 TRP 14 1.040 15.718 2.614 4.994 -99.200 -91.000 TRP6 14 1.020 15.013 3.209 7.165 -99.200 -91.000 TYR 28 0.840 9.381 6.811 -0.378 -99.200 -91.000 TYR 31 0.840 3.486 7.019 -7.141 -99.200 -91.000 HIS 49 0.900 -5.254 1.412 3.026 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2yqpA20 GLY 1 HA2 -0.00 -0.07 0.21 -0.51 4.01 3.64 2yqpA20 GLY 1 HA3 -0.00 -0.04 0.19 -0.51 4.01 3.65 2yqpA20 SER 2 H -0.00 0.23 0.14 -0.55 8.46 8.28 2yqpA20 SER 2 HA 0.00 0.05 0.58 -0.75 4.49 4.36 2yqpA20 SER 2 HB2 -0.00 -0.06 0.13 -0.04 3.95 3.98 2yqpA20 SER 2 HB3 -0.00 0.11 -0.25 -0.04 3.93 3.75 2yqpA20 SER 3 H 0.00 0.10 0.13 -0.55 8.46 8.15 2yqpA20 SER 3 HA 0.00 0.14 0.59 -0.75 4.49 4.47 2yqpA20 SER 3 HB2 0.00 0.03 0.13 -0.04 3.95 4.07 2yqpA20 SER 3 HB3 0.00 0.00 0.06 -0.04 3.93 3.96 2yqpA20 GLY 4 H 0.00 -0.02 0.14 -0.55 8.43 8.01 2yqpA20 GLY 4 HA2 0.00 0.06 0.30 -0.51 4.01 3.86 2yqpA20 GLY 4 HA3 -0.00 0.17 0.66 -0.51 4.01 4.33 2yqpA20 SER 5 H 0.00 0.00 0.17 -0.55 8.46 8.09 2yqpA20 SER 5 HA -0.00 0.18 0.69 -0.75 4.49 4.60 2yqpA20 SER 5 HB2 0.01 0.04 0.04 -0.04 3.95 4.00 2yqpA20 SER 5 HB3 -0.00 -0.11 0.15 -0.04 3.93 3.93 2yqpA20 SER 6 H -0.01 0.07 0.16 -0.55 8.46 8.13 2yqpA20 SER 6 HA 0.01 0.25 0.90 -0.75 4.49 4.90 2yqpA20 SER 6 HB2 0.01 0.01 -0.01 -0.04 3.95 3.91 2yqpA20 SER 6 HB3 0.00 0.01 0.02 -0.04 3.93 3.92 2yqpA20 GLY 7 H -0.01 0.13 0.18 -0.55 8.43 8.19 2yqpA20 GLY 7 HA2 0.05 0.07 0.26 -0.51 4.01 3.88 2yqpA20 GLY 7 HA3 0.05 0.15 0.70 -0.51 4.01 4.40 2yqpA20 PHE 8 H 0.15 0.23 0.02 -0.55 8.34 8.18 2yqpA20 PHE 8 HA 0.01 0.12 0.78 -0.75 4.62 4.78 2yqpA20 PHE 8 HB2 0.01 -0.02 -0.18 -0.04 3.15 2.92 2yqpA20 PHE 8 HB3 0.01 0.02 0.18 -0.04 3.06 3.22 2yqpA20 PHE 8 HD2 0.01 -0.00 -0.14 -0.04 7.28 7.10 2yqpA20 PHE 8 HE2 0.01 0.00 -0.02 -0.04 7.38 7.33 2yqpA20 PHE 8 HZ 0.01 0.01 -0.00 -0.04 7.32 7.29 2yqpA20 SER 9 H 0.08 0.24 0.11 -0.55 8.46 8.34 2yqpA20 SER 9 HA 0.16 0.19 0.57 -0.75 4.49 4.66 2yqpA20 SER 9 HB2 0.06 -0.02 -0.10 -0.04 3.95 3.85 2yqpA20 SER 9 HB3 0.07 0.12 0.08 -0.04 3.93 4.16 2yqpA20 LYS 10 H 0.07 0.23 0.05 -0.55 8.42 8.22 2yqpA20 LYS 10 HA 0.05 0.19 0.96 -0.75 4.32 4.76 2yqpA20 LYS 10 HB2 0.05 0.02 0.08 -0.04 1.87 1.98 2yqpA20 LYS 10 HB3 0.07 0.07 0.00 -0.04 1.79 1.89 2yqpA20 LYS 10 HG2 0.06 -0.04 0.11 -0.04 1.46 1.54 2yqpA20 LYS 10 HG3 0.05 0.01 0.18 -0.04 1.46 1.65 2yqpA20 LYS 10 HD2 0.04 0.02 0.03 -0.04 1.69 1.74 2yqpA20 LYS 10 HD3 0.05 0.03 0.02 -0.04 1.68 1.73 2yqpA20 LYS 10 HE2 0.05 0.00 -0.02 -0.04 2.99 2.99 2yqpA20 LYS 10 HE3 0.04 -0.00 0.02 -0.04 2.99 3.00 2yqpA20 THR 11 H 0.03 0.24 -0.10 -0.55 8.28 7.90 2yqpA20 THR 11 HA 0.03 0.23 0.70 -0.75 4.39 4.60 2yqpA20 THR 11 HB 0.02 0.05 0.20 -0.04 4.32 4.55 2yqpA20 THR 11 HG23 0.03 0.00 -0.10 -0.04 1.22 1.11 2yqpA20 GLN 12 H 0.04 0.16 -0.71 -0.55 8.47 7.42 2yqpA20 GLN 12 HA 0.06 0.18 0.90 -0.75 4.36 4.75 2yqpA20 GLN 12 HB2 0.05 0.08 0.13 -0.04 2.15 2.36 2yqpA20 GLN 12 HB3 0.04 -0.09 0.06 -0.04 2.02 2.00 2yqpA20 GLN 12 HG2 0.02 -0.05 -0.04 -0.04 2.40 2.29 2yqpA20 GLN 12 HG3 0.02 0.09 -0.51 -0.04 2.39 1.95 2yqpA20 GLN 12 HE21 0.01 0.01 -0.13 -0.04 6.97 6.82 2yqpA20 GLN 12 HE22 0.01 0.18 0.05 -0.04 7.69 7.89 2yqpA20 ARG 13 H 0.07 0.18 -0.08 -0.55 8.46 8.07 2yqpA20 ARG 13 HA 0.11 0.14 0.78 -0.75 4.34 4.61 2yqpA20 ARG 13 HB2 0.09 0.03 0.07 -0.04 1.90 2.05 2yqpA20 ARG 13 HB3 0.04 -0.03 0.01 -0.04 1.80 1.79 2yqpA20 ARG 13 HG2 -0.02 -0.12 0.02 -0.04 1.67 1.51 2yqpA20 ARG 13 HG3 -0.07 0.30 -0.19 -0.04 1.67 1.67 2yqpA20 ARG 13 HD2 -0.07 0.03 -0.02 -0.04 3.22 3.12 2yqpA20 ARG 13 HD3 -0.00 -0.01 -0.01 -0.04 3.22 3.16 2yqpA20 TRP 14 H 0.29 0.08 0.13 -0.55 7.97 7.93 2yqpA20 TRP 14 HA 0.03 0.07 0.37 -0.75 4.62 4.34 2yqpA20 TRP 14 HB2 0.01 0.06 0.13 -0.04 3.23 3.39 2yqpA20 TRP 14 HB3 -0.00 -0.06 0.15 -0.04 3.23 3.27 2yqpA20 TRP 14 HD1 -0.03 -0.07 -0.13 -0.04 7.22 6.95 2yqpA20 TRP 14 HE1 -0.03 -0.04 -0.17 -0.04 10.20 9.93 2yqpA20 TRP 14 HE3 0.01 -0.04 0.05 -0.04 7.59 7.56 2yqpA20 TRP 14 HZ2 -0.01 -0.07 -0.09 -0.04 7.44 7.23 2yqpA20 TRP 14 HZ3 0.01 -0.05 -0.00 -0.04 7.13 7.04 2yqpA20 TRP 14 HH2 -0.00 -0.06 0.01 -0.04 7.19 7.09 2yqpA20 ALA 15 H -0.49 0.24 0.24 -0.55 8.40 7.84 2yqpA20 ALA 15 HA -0.85 0.10 0.94 -0.75 4.34 3.78 2yqpA20 ALA 15 HB3 -0.21 0.03 0.08 -0.04 1.41 1.27 2yqpA20 GLU 16 H -0.64 0.08 0.13 -0.55 8.60 7.62 2yqpA20 GLU 16 HA -0.59 0.11 0.38 -0.75 4.29 3.44 2yqpA20 GLU 16 HB2 -0.22 -0.05 0.09 -0.04 2.09 1.87 2yqpA20 GLU 16 HB3 -0.10 0.07 -0.05 -0.04 1.99 1.87 2yqpA20 GLU 16 HG2 0.12 0.04 0.04 -0.04 2.34 2.50 2yqpA20 GLU 16 HG3 -0.03 -0.03 0.01 -0.04 2.34 2.26 2yqpA20 PRO 17 HA -0.02 0.12 0.43 -0.51 4.44 4.45 2yqpA20 PRO 17 HB2 0.05 0.04 0.21 -0.04 2.28 2.53 2yqpA20 PRO 17 HB3 0.12 0.03 0.14 -0.04 2.02 2.27 2yqpA20 PRO 17 HG2 0.05 0.03 0.13 -0.04 2.03 2.20 2yqpA20 PRO 17 HG3 0.14 0.03 0.11 -0.04 2.03 2.27 2yqpA20 PRO 17 HD2 0.06 0.05 0.17 -0.04 3.68 3.92 2yqpA20 PRO 17 HD3 0.33 0.14 0.19 -0.04 3.65 4.27 2yqpA20 GLY 18 H -0.09 0.45 0.31 -0.55 8.43 8.56 2yqpA20 GLY 18 HA2 -0.02 0.02 0.32 -0.51 4.01 3.82 2yqpA20 GLY 18 HA3 -0.03 0.05 0.36 -0.51 4.01 3.88 2yqpA20 GLU 19 H -0.10 0.24 0.09 -0.55 8.60 8.28 2yqpA20 GLU 19 HA -0.00 0.17 0.69 -0.75 4.29 4.39 2yqpA20 GLU 19 HB2 -0.10 -0.07 0.11 -0.04 2.09 1.99 2yqpA20 GLU 19 HB3 0.20 0.09 0.03 -0.04 1.99 2.26 2yqpA20 GLU 19 HG2 0.05 0.07 0.06 -0.04 2.34 2.47 2yqpA20 GLU 19 HG3 -0.05 -0.05 -0.04 -0.04 2.34 2.16 2yqpA20 PRO 20 HA -0.06 0.10 0.41 -0.51 4.44 4.38 2yqpA20 PRO 20 HB2 -0.18 -0.02 -0.03 -0.04 2.28 2.02 2yqpA20 PRO 20 HB3 -0.08 0.08 0.07 -0.04 2.02 2.05 2yqpA20 PRO 20 HG2 -0.28 0.00 -0.01 -0.04 2.03 1.70 2yqpA20 PRO 20 HG3 -0.08 0.09 0.04 -0.04 2.03 2.03 2yqpA20 PRO 20 HD2 0.14 0.03 0.20 -0.04 3.68 4.00 2yqpA20 PRO 20 HD3 -0.00 0.19 0.19 -0.04 3.65 3.99 2yqpA20 ILE 21 H -0.08 0.27 0.11 -0.55 8.25 8.00 2yqpA20 ILE 21 HA -0.09 -0.12 0.63 -0.75 4.18 3.84 2yqpA20 ILE 21 HB -0.02 0.06 -0.10 -0.04 1.89 1.79 2yqpA20 ILE 21 HG12 -0.02 0.29 -0.12 -0.04 1.49 1.59 2yqpA20 ILE 21 HG13 -0.03 0.03 -0.76 -0.04 1.21 0.41 2yqpA20 ILE 21 HG23 0.01 -0.05 -0.35 -0.04 0.93 0.50 2yqpA20 ILE 21 HD13 -0.02 0.02 -0.10 -0.04 0.88 0.74 2yqpA20 CYS 22 H -0.06 -0.01 -0.35 -0.55 8.50 7.52 2yqpA20 CYS 22 HA -0.09 0.26 0.20 -0.75 4.58 4.20 2yqpA20 CYS 22 HB2 -0.04 0.19 0.18 -0.04 2.97 3.26 2yqpA20 CYS 22 HB3 -0.01 -0.29 0.15 -0.04 2.97 2.77 2yqpA20 VAL 23 H -0.08 0.30 0.33 -0.55 8.24 8.24 2yqpA20 VAL 23 HA -0.04 0.25 0.67 -0.75 4.13 4.26 2yqpA20 VAL 23 HB -0.12 0.06 0.16 -0.04 2.12 2.17 2yqpA20 VAL 23 HG13 -0.17 0.02 0.08 -0.04 0.97 0.87 2yqpA20 VAL 23 HG23 -0.37 0.03 0.02 -0.04 0.95 0.58 2yqpA20 VAL 24 H -0.01 -0.28 -0.16 -0.55 8.24 7.23 2yqpA20 VAL 24 HA 0.03 0.34 0.88 -0.75 4.13 4.62 2yqpA20 VAL 24 HB 0.03 0.07 -0.01 -0.04 2.12 2.17 2yqpA20 VAL 24 HG13 0.07 0.03 -0.21 -0.04 0.97 0.82 2yqpA20 VAL 24 HG23 0.01 -0.05 0.03 -0.04 0.95 0.90 2yqpA20 CYS 25 H 0.00 -0.28 -0.04 -0.55 8.50 7.64 2yqpA20 CYS 25 HA 0.02 0.26 0.69 -0.75 4.58 4.78 2yqpA20 CYS 25 HB2 0.01 -0.27 0.21 -0.04 2.97 2.88 2yqpA20 CYS 25 HB3 0.02 0.14 -0.00 -0.04 2.97 3.08 2yqpA20 GLY 26 H 0.02 -0.22 0.07 -0.55 8.43 7.75 2yqpA20 GLY 26 HA2 0.03 0.15 0.17 -0.51 4.01 3.85 2yqpA20 GLY 26 HA3 0.04 0.31 0.88 -0.51 4.01 4.73 2yqpA20 ARG 27 H 0.03 -0.20 0.06 -0.55 8.46 7.80 2yqpA20 ARG 27 HA 0.14 0.22 0.70 -0.75 4.34 4.65 2yqpA20 ARG 27 HB2 0.07 -0.26 -0.06 -0.04 1.90 1.62 2yqpA20 ARG 27 HB3 0.11 0.07 -0.90 -0.04 1.80 1.05 2yqpA20 ARG 27 HG2 0.07 -0.09 -0.84 -0.04 1.67 0.77 2yqpA20 ARG 27 HG3 0.07 0.06 -0.15 -0.04 1.67 1.61 2yqpA20 ARG 27 HD2 0.16 -0.15 -0.14 -0.04 3.22 3.05 2yqpA20 ARG 27 HD3 0.11 0.15 -0.04 -0.04 3.22 3.41 2yqpA20 TYR 28 H 0.06 0.06 0.19 -0.55 8.29 8.05 2yqpA20 TYR 28 HA -0.11 0.35 0.80 -0.75 4.56 4.85 2yqpA20 TYR 28 HB2 -0.14 0.28 -0.20 -0.04 3.06 2.96 2yqpA20 TYR 28 HB3 -0.08 -0.12 0.02 -0.04 2.98 2.75 2yqpA20 TYR 28 HD2 -0.14 0.07 0.02 -0.04 7.15 7.06 2yqpA20 TYR 28 HE2 -0.13 -0.01 0.00 -0.04 6.85 6.67 2yqpA20 GLY 29 H -0.75 0.94 -0.11 -0.55 8.43 7.96 2yqpA20 GLY 29 HA2 -0.35 0.04 0.42 -0.51 4.01 3.61 2yqpA20 GLY 29 HA3 -0.34 -0.03 -0.14 -0.51 4.01 2.99 2yqpA20 GLU 30 H -0.71 0.12 -0.07 -0.55 8.60 7.38 2yqpA20 GLU 30 HA -0.45 0.06 0.37 -0.75 4.29 3.52 2yqpA20 GLU 30 HB2 -0.20 0.01 0.12 -0.04 2.09 1.97 2yqpA20 GLU 30 HB3 -0.07 -0.03 0.14 -0.04 1.99 1.99 2yqpA20 GLU 30 HG2 -0.75 -0.04 0.16 -0.04 2.34 1.67 2yqpA20 GLU 30 HG3 -1.71 -0.03 -0.20 -0.04 2.34 0.37 2yqpA20 TYR 31 H -0.28 0.45 -0.28 -0.55 8.29 7.64 2yqpA20 TYR 31 HA -0.07 0.22 0.89 -0.75 4.56 4.84 2yqpA20 TYR 31 HB2 -0.08 -0.10 -0.18 -0.04 3.06 2.66 2yqpA20 TYR 31 HB3 -0.05 -0.01 -0.12 -0.04 2.98 2.76 2yqpA20 TYR 31 HD2 -0.04 -0.01 -0.27 -0.04 7.15 6.79 2yqpA20 TYR 31 HE2 -0.01 -0.02 -0.04 -0.04 6.85 6.73 2yqpA20 ILE 32 H 0.08 0.21 0.11 -0.55 8.25 8.10 2yqpA20 ILE 32 HA -0.03 0.20 0.98 -0.75 4.18 4.57 2yqpA20 ILE 32 HB -0.00 -0.08 0.09 -0.04 1.89 1.86 2yqpA20 ILE 32 HG12 -0.05 0.02 -0.05 -0.04 1.49 1.37 2yqpA20 ILE 32 HG13 -0.07 0.05 -0.12 -0.04 1.21 1.03 2yqpA20 ILE 32 HG23 -0.02 0.02 -0.09 -0.04 0.93 0.79 2yqpA20 ILE 32 HD13 -0.05 -0.03 -0.22 -0.04 0.88 0.54 2yqpA20 CYS 33 H -0.03 0.31 -0.09 -0.55 8.50 8.15 2yqpA20 CYS 33 HA -0.01 0.09 0.38 -0.75 4.58 4.28 2yqpA20 CYS 33 HB2 -0.01 0.05 -0.03 -0.04 2.97 2.94 2yqpA20 CYS 33 HB3 0.00 -0.20 -0.07 -0.04 2.97 2.66 2yqpA20 ASP 34 H -0.00 -0.02 0.14 -0.55 8.40 7.97 2yqpA20 ASP 34 HA -0.01 0.34 0.89 -0.75 4.63 5.10 2yqpA20 ASP 34 HB2 -0.01 -0.08 0.15 -0.04 2.71 2.72 2yqpA20 ASP 34 HB3 -0.00 0.06 -0.01 -0.04 2.70 2.71 2yqpA20 LYS 35 H 0.00 0.00 0.14 -0.55 8.42 8.02 2yqpA20 LYS 35 HA 0.01 0.16 0.38 -0.75 4.32 4.11 2yqpA20 LYS 35 HB2 0.02 -0.18 0.21 -0.04 1.87 1.87 2yqpA20 LYS 35 HB3 0.01 0.12 0.04 -0.04 1.79 1.92 2yqpA20 LYS 35 HG2 0.00 0.08 0.05 -0.04 1.46 1.55 2yqpA20 LYS 35 HG3 0.00 0.01 0.08 -0.04 1.46 1.51 2yqpA20 LYS 35 HD2 0.00 -0.12 0.10 -0.04 1.69 1.63 2yqpA20 LYS 35 HD3 0.00 0.03 0.05 -0.04 1.68 1.72 2yqpA20 LYS 35 HE2 -0.00 0.06 0.02 -0.04 2.99 3.02 2yqpA20 LYS 35 HE3 -0.00 0.01 0.03 -0.04 2.99 2.99 2yqpA20 THR 36 H 0.03 -0.01 -0.01 -0.55 8.28 7.75 2yqpA20 THR 36 HA 0.03 0.21 0.45 -0.75 4.39 4.33 2yqpA20 THR 36 HB 0.11 0.11 0.06 -0.04 4.32 4.56 2yqpA20 THR 36 HG23 0.11 0.02 0.00 -0.04 1.22 1.31 2yqpA20 ASP 37 H 0.00 -0.19 -0.87 -0.55 8.40 6.80 2yqpA20 ASP 37 HA -0.01 0.30 -0.07 -0.75 4.63 4.09 2yqpA20 ASP 37 HB2 -0.01 0.17 0.01 -0.04 2.71 2.84 2yqpA20 ASP 37 HB3 -0.01 -0.03 0.11 -0.04 2.70 2.72 2yqpA20 GLU 38 H -0.04 -0.22 -0.66 -0.55 8.60 7.14 2yqpA20 GLU 38 HA -0.09 0.20 0.31 -0.75 4.29 3.96 2yqpA20 GLU 38 HB2 -0.20 -0.15 -0.05 -0.04 2.09 1.65 2yqpA20 GLU 38 HB3 -0.30 -0.05 0.11 -0.04 1.99 1.71 2yqpA20 GLU 38 HG2 -0.07 -0.05 -0.09 -0.04 2.34 2.09 2yqpA20 GLU 38 HG3 -0.70 0.01 -0.01 -0.04 2.34 1.59 2yqpA20 ASP 39 H -0.14 0.18 0.16 -0.55 8.40 8.05 2yqpA20 ASP 39 HA -0.09 0.37 1.06 -0.75 4.63 5.22 2yqpA20 ASP 39 HB2 -0.12 0.15 -0.13 -0.04 2.71 2.56 2yqpA20 ASP 39 HB3 -0.17 0.11 -0.04 -0.04 2.70 2.57 2yqpA20 VAL 40 H -0.08 0.98 0.22 -0.55 8.24 8.81 2yqpA20 VAL 40 HA -0.07 -0.03 0.81 -0.75 4.13 4.09 2yqpA20 VAL 40 HB 0.02 -0.10 0.02 -0.04 2.12 2.02 2yqpA20 VAL 40 HG13 -0.03 -0.02 -0.42 -0.04 0.97 0.46 2yqpA20 VAL 40 HG23 0.06 0.04 -0.27 -0.04 0.95 0.75 2yqpA20 CYS 41 H -0.03 -0.01 0.27 -0.55 8.50 8.18 2yqpA20 CYS 41 HA -0.18 0.10 0.97 -0.75 4.58 4.72 2yqpA20 CYS 41 HB2 -0.03 0.25 0.21 -0.04 2.97 3.37 2yqpA20 CYS 41 HB3 -0.05 0.21 0.29 -0.04 2.97 3.38 2yqpA20 SER 42 H 0.03 -0.06 0.21 -0.55 8.46 8.10 2yqpA20 SER 42 HA 0.14 0.36 0.96 -0.75 4.49 5.19 2yqpA20 SER 42 HB2 0.03 -0.10 0.09 -0.04 3.95 3.93 2yqpA20 SER 42 HB3 0.04 0.01 0.12 -0.04 3.93 4.07 2yqpA20 LEU 43 H 0.09 0.30 0.14 -0.55 8.37 8.35 2yqpA20 LEU 43 HA -0.00 0.09 0.35 -0.75 4.35 4.03 2yqpA20 LEU 43 HB2 0.01 0.01 0.14 -0.04 1.64 1.75 2yqpA20 LEU 43 HB3 -0.02 0.07 -0.02 -0.04 1.64 1.63 2yqpA20 LEU 43 HG -0.11 0.01 0.03 -0.04 1.64 1.54 2yqpA20 LEU 43 HD13 -0.06 0.03 0.01 -0.04 0.93 0.87 2yqpA20 LEU 43 HD23 -0.16 0.00 0.01 -0.04 0.89 0.70 2yqpA20 GLU 44 H 0.02 0.06 -0.30 -0.55 8.60 7.83 2yqpA20 GLU 44 HA 0.00 0.16 0.41 -0.75 4.29 4.10 2yqpA20 GLU 44 HB2 0.00 0.07 0.06 -0.04 2.09 2.18 2yqpA20 GLU 44 HB3 0.00 -0.07 0.02 -0.04 1.99 1.91 2yqpA20 GLU 44 HG2 0.00 0.00 -0.23 -0.04 2.34 2.07 2yqpA20 GLU 44 HG3 -0.00 0.05 0.03 -0.04 2.34 2.37 2yqpA20 CYS 45 H 0.02 0.12 -0.28 -0.55 8.50 7.81 2yqpA20 CYS 45 HA 0.02 0.15 0.39 -0.75 4.58 4.39 2yqpA20 CYS 45 HB2 0.02 0.08 0.19 -0.04 2.97 3.21 2yqpA20 CYS 45 HB3 0.01 -0.01 0.09 -0.04 2.97 3.02 2yqpA20 LYS 46 H 0.03 0.30 -0.33 -0.55 8.42 7.86 2yqpA20 LYS 46 HA 0.03 0.03 0.29 -0.75 4.32 3.91 2yqpA20 LYS 46 HB2 0.01 -0.01 -0.01 -0.04 1.87 1.81 2yqpA20 LYS 46 HB3 -0.00 0.25 0.17 -0.04 1.79 2.17 2yqpA20 LYS 46 HG2 -0.00 0.04 -0.16 -0.04 1.46 1.30 2yqpA20 LYS 46 HG3 0.01 -0.08 -0.13 -0.04 1.46 1.22 2yqpA20 LYS 46 HD2 -0.02 -0.05 -0.10 -0.04 1.69 1.48 2yqpA20 LYS 46 HD3 -0.05 0.02 -0.08 -0.04 1.68 1.53 2yqpA20 LYS 46 HE2 -0.03 0.02 -0.03 -0.04 2.99 2.91 2yqpA20 LYS 46 HE3 -0.03 -0.03 -0.03 -0.04 2.99 2.86 2yqpA20 ALA 47 H 0.01 0.40 -0.03 -0.55 8.40 8.23 2yqpA20 ALA 47 HA 0.01 -0.01 0.44 -0.75 4.34 4.04 2yqpA20 ALA 47 HB3 -0.00 0.05 0.08 -0.04 1.41 1.50 2yqpA20 LYS 48 H 0.03 0.27 -0.55 -0.55 8.42 7.61 2yqpA20 LYS 48 HA 0.01 0.05 0.36 -0.75 4.32 3.99 2yqpA20 LYS 48 HB2 0.03 -0.02 0.23 -0.04 1.87 2.08 2yqpA20 LYS 48 HB3 0.03 -0.01 -0.04 -0.04 1.79 1.74 2yqpA20 LYS 48 HG2 0.01 0.01 0.04 -0.04 1.46 1.47 2yqpA20 LYS 48 HG3 0.01 0.07 -0.01 -0.04 1.46 1.49 2yqpA20 LYS 48 HD2 0.00 -0.02 -0.05 -0.04 1.69 1.58 2yqpA20 LYS 48 HD3 0.01 -0.11 -0.09 -0.04 1.68 1.45 2yqpA20 LYS 48 HE2 0.02 -0.01 -0.03 -0.04 2.99 2.92 2yqpA20 LYS 48 HE3 0.01 0.03 0.01 -0.04 2.99 3.00 2yqpA20 HIS 49 H 0.11 0.39 -0.37 -0.55 8.41 8.00 2yqpA20 HIS 49 HA -0.00 0.19 0.72 -0.75 4.63 4.78 2yqpA20 HIS 49 HB2 -0.01 -0.02 0.01 -0.04 3.26 3.20 2yqpA20 HIS 49 HB3 -0.01 0.07 0.14 -0.04 3.20 3.36 2yqpA20 HIS 49 HD2 -0.01 -0.08 -0.20 -0.04 6.97 6.64 2yqpA20 HIS 49 HE1 -0.00 0.07 -0.00 -0.04 7.75 7.77 2yqpA20 LEU 50 H 0.08 0.48 0.10 -0.55 8.37 8.48 2yqpA20 LEU 50 HA -0.02 0.04 0.46 -0.75 4.35 4.08 2yqpA20 LEU 50 HB2 0.01 0.01 0.22 -0.04 1.64 1.84 2yqpA20 LEU 50 HB3 0.00 0.02 0.04 -0.04 1.64 1.66 2yqpA20 LEU 50 HG 0.07 0.23 -0.00 -0.04 1.64 1.90 2yqpA20 LEU 50 HD13 0.01 -0.02 -0.05 -0.04 0.93 0.84 2yqpA20 LEU 50 HD23 0.09 -0.02 0.02 -0.04 0.89 0.94 2yqpA20 LEU 51 H -0.01 0.60 0.03 -0.55 8.37 8.44 2yqpA20 LEU 51 HA -0.03 0.03 0.41 -0.75 4.35 4.01 2yqpA20 LEU 51 HB2 -0.02 -0.02 0.11 -0.04 1.64 1.68 2yqpA20 LEU 51 HB3 -0.01 0.10 0.15 -0.04 1.64 1.84 2yqpA20 LEU 51 HG -0.02 -0.01 -0.31 -0.04 1.64 1.25 2yqpA20 LEU 51 HD13 -0.01 -0.02 -0.04 -0.04 0.93 0.82 2yqpA20 LEU 51 HD23 -0.02 -0.09 -0.11 -0.04 0.89 0.63 2yqpA20 GLN 52 H -0.09 0.09 -1.05 -0.55 8.47 6.87 2yqpA20 GLN 52 HA -0.06 0.12 0.67 -0.75 4.36 4.34 2yqpA20 GLN 52 HB2 -0.12 0.07 0.19 -0.04 2.15 2.25 2yqpA20 GLN 52 HB3 -0.11 -0.04 0.04 -0.04 2.02 1.88 2yqpA20 GLN 52 HG2 -0.03 -0.08 -0.04 -0.04 2.40 2.21 2yqpA20 GLN 52 HG3 -0.02 0.19 0.13 -0.04 2.39 2.65 2yqpA20 GLN 52 HE21 -0.01 0.02 0.04 -0.04 6.97 6.97 2yqpA20 GLN 52 HE22 -0.01 -0.02 0.03 -0.04 7.69 7.64 2yqpA20 VAL 53 H -0.18 0.37 -0.07 -0.55 8.24 7.81 2yqpA20 VAL 53 HA -0.14 0.12 0.63 -0.75 4.13 3.98 2yqpA20 VAL 53 HB -0.13 0.05 0.18 -0.04 2.12 2.18 2yqpA20 VAL 53 HG13 -0.05 -0.02 0.01 -0.04 0.97 0.87 2yqpA20 VAL 53 HG23 -0.53 -0.03 -0.01 -0.04 0.95 0.35 2yqpA20 LYS 54 H -0.07 0.34 -0.16 -0.55 8.42 7.98 2yqpA20 LYS 54 HA -0.03 0.04 0.41 -0.75 4.32 3.99 2yqpA20 LYS 54 HB2 -0.03 0.12 0.07 -0.04 1.87 1.98 2yqpA20 LYS 54 HB3 -0.02 0.01 -0.00 -0.04 1.79 1.74 2yqpA20 LYS 54 HG2 -0.03 0.02 0.05 -0.04 1.46 1.46 2yqpA20 LYS 54 HG3 -0.02 -0.03 -0.00 -0.04 1.46 1.36 2yqpA20 LYS 54 HD2 -0.02 0.03 0.01 -0.04 1.69 1.67 2yqpA20 LYS 54 HD3 -0.02 -0.01 0.01 -0.04 1.68 1.62 2yqpA20 LYS 54 HE2 -0.01 -0.00 -0.03 -0.04 2.99 2.91 2yqpA20 LYS 54 HE3 -0.01 0.01 -0.01 -0.04 2.99 2.93 2yqpA20 GLU 55 H -0.04 0.21 -0.38 -0.55 8.60 7.84 2yqpA20 GLU 55 HA -0.02 0.11 0.38 -0.75 4.29 4.01 2yqpA20 GLU 55 HB2 -0.02 0.03 0.05 -0.04 2.09 2.11 2yqpA20 GLU 55 HB3 -0.02 -0.00 0.08 -0.04 1.99 2.00 2yqpA20 GLU 55 HG2 -0.03 -0.01 0.08 -0.04 2.34 2.33 2yqpA20 GLU 55 HG3 -0.04 0.03 -0.06 -0.04 2.34 2.22 2yqpA20 LYS 56 H -0.04 0.14 -0.65 -0.55 8.42 7.31 2yqpA20 LYS 56 HA -0.02 0.07 0.40 -0.75 4.32 4.01 2yqpA20 LYS 56 HB2 -0.04 0.17 0.12 -0.04 1.87 2.08 2yqpA20 LYS 56 HB3 -0.02 -0.05 0.05 -0.04 1.79 1.72 2yqpA20 LYS 56 HG2 -0.03 -0.02 0.01 -0.04 1.46 1.37 2yqpA20 LYS 56 HG3 -0.06 0.14 0.23 -0.04 1.46 1.72 2yqpA20 LYS 56 HD2 -0.03 -0.03 0.04 -0.04 1.69 1.62 2yqpA20 LYS 56 HD3 -0.02 -0.03 0.02 -0.04 1.68 1.61 2yqpA20 LYS 56 HE2 -0.11 0.06 -0.12 -0.04 2.99 2.78 2yqpA20 LYS 56 HE3 -0.04 -0.05 -0.02 -0.04 2.99 2.84 2yqpA20 GLU 57 H -0.02 0.29 -0.26 -0.55 8.60 8.05 2yqpA20 GLU 57 HA -0.01 0.04 0.48 -0.75 4.29 4.04 2yqpA20 GLU 57 HB2 -0.02 0.02 0.13 -0.04 2.09 2.19 2yqpA20 GLU 57 HB3 -0.01 0.05 0.03 -0.04 1.99 2.02 2yqpA20 GLU 57 HG2 -0.01 -0.01 0.08 -0.04 2.34 2.37 2yqpA20 GLU 57 HG3 -0.01 -0.05 0.02 -0.04 2.34 2.26 2yqpA20 GLU 58 H -0.01 0.31 -0.32 -0.55 8.60 8.02 2yqpA20 GLU 58 HA -0.01 0.11 0.83 -0.75 4.29 4.46 2yqpA20 GLU 58 HB2 -0.01 -0.06 0.00 -0.04 2.09 1.98 2yqpA20 GLU 58 HB3 -0.01 0.01 0.17 -0.04 1.99 2.12 2yqpA20 GLU 58 HG2 -0.01 0.20 -0.14 -0.04 2.34 2.35 2yqpA20 GLU 58 HG3 -0.01 -0.06 -0.02 -0.04 2.34 2.22 2yqpA20 LYS 59 H -0.01 0.21 -0.20 -0.55 8.42 7.86 2yqpA20 LYS 59 HA -0.01 0.17 0.48 -0.75 4.32 4.20 2yqpA20 LYS 59 HB2 -0.01 -0.09 0.12 -0.04 1.87 1.86 2yqpA20 LYS 59 HB3 -0.01 -0.05 -0.01 -0.04 1.79 1.68 2yqpA20 LYS 59 HG2 -0.01 -0.01 0.03 -0.04 1.46 1.44 2yqpA20 LYS 59 HG3 -0.01 0.26 -0.00 -0.04 1.46 1.66 2yqpA20 LYS 59 HD2 -0.01 0.03 0.04 -0.04 1.69 1.72 2yqpA20 LYS 59 HD3 -0.00 -0.06 0.03 -0.04 1.68 1.60 2yqpA20 LYS 59 HE2 -0.00 -0.03 -0.00 -0.04 2.99 2.91 2yqpA20 LYS 59 HE3 -0.00 0.01 0.01 -0.04 2.99 2.96 2yqpA20 SER 60 H -0.01 0.05 -0.06 -0.55 8.46 7.90 2yqpA20 SER 60 HA -0.00 0.16 0.36 -0.75 4.49 4.26 2yqpA20 SER 60 HB2 -0.00 0.01 0.05 -0.04 3.95 3.97 2yqpA20 SER 60 HB3 -0.00 0.02 0.05 -0.04 3.93 3.95