============================================================================= 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. HIS 3 0.900 -2.910 -4.934 -3.563 -99.200 -91.000 TRP 4 1.040 3.196 -10.175 -0.551 -99.200 -91.000 TRP6 4 1.020 5.322 -11.290 -0.547 -99.200 -91.000 TYR 13 0.840 -4.007 -19.947 -3.733 -99.200 -91.000 HIS 17 0.900 -2.347 -20.773 -0.288 -99.200 -91.000 TYR 47 0.840 3.669 -16.509 -4.434 -99.200 -91.000 TYR 66 0.840 -0.394 -1.945 -12.673 -99.200 -91.000 HIS 68 0.900 5.857 2.513 -5.267 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2jtqA13 ALA 1 HA -0.10 -0.03 0.20 -0.75 4.34 3.65 2jtqA13 ALA 1 HB3 -0.11 -0.00 0.08 -0.04 1.41 1.34 2jtqA13 GLU 2 H -0.21 0.27 0.16 -0.55 8.60 8.26 2jtqA13 GLU 2 HA -0.07 0.14 0.71 -0.75 4.29 4.32 2jtqA13 GLU 2 HB2 -0.01 0.07 -0.32 -0.04 2.09 1.80 2jtqA13 GLU 2 HB3 0.02 -0.02 -0.09 -0.04 1.99 1.86 2jtqA13 GLU 2 HG2 0.11 -0.02 -0.29 -0.04 2.34 2.10 2jtqA13 GLU 2 HG3 -0.10 -0.02 -0.10 -0.04 2.34 2.07 2jtqA13 HIS 3 H 0.02 0.37 0.16 -0.55 8.41 8.41 2jtqA13 HIS 3 HA 0.20 0.13 0.56 -0.75 4.63 4.76 2jtqA13 HIS 3 HB2 0.05 -0.03 -0.06 -0.04 3.26 3.19 2jtqA13 HIS 3 HB3 0.11 -0.06 0.02 -0.04 3.20 3.22 2jtqA13 HIS 3 HD2 0.05 0.15 -0.27 -0.04 6.97 6.86 2jtqA13 HIS 3 HE1 0.04 -0.02 0.04 -0.04 7.75 7.77 2jtqA13 TRP 4 H 0.44 0.29 0.15 -0.55 7.97 8.31 2jtqA13 TRP 4 HA 0.14 0.23 0.93 -0.75 4.62 5.17 2jtqA13 TRP 4 HB2 0.14 0.01 0.08 -0.04 3.23 3.42 2jtqA13 TRP 4 HB3 0.22 -0.03 -0.04 -0.04 3.23 3.34 2jtqA13 TRP 4 HD1 0.06 -0.04 -0.37 -0.04 7.22 6.83 2jtqA13 TRP 4 HE1 0.02 0.03 -0.16 -0.04 10.20 10.05 2jtqA13 TRP 4 HE3 0.01 -0.05 -0.12 -0.04 7.59 7.39 2jtqA13 TRP 4 HZ2 -0.00 0.03 -0.09 -0.04 7.44 7.34 2jtqA13 TRP 4 HZ3 -0.11 -0.08 -0.15 -0.04 7.13 6.75 2jtqA13 TRP 4 HH2 -0.03 0.01 -0.10 -0.04 7.19 7.03 2jtqA13 ILE 5 H 0.24 0.52 0.12 -0.55 8.25 8.58 2jtqA13 ILE 5 HA 0.10 0.22 0.84 -0.75 4.18 4.58 2jtqA13 ILE 5 HB 0.00 -0.06 0.01 -0.04 1.89 1.80 2jtqA13 ILE 5 HG12 0.08 -0.09 -0.49 -0.04 1.49 0.95 2jtqA13 ILE 5 HG13 -0.02 0.05 -0.19 -0.04 1.21 1.00 2jtqA13 ILE 5 HG23 -0.05 -0.00 -0.26 -0.04 0.93 0.57 2jtqA13 ILE 5 HD13 0.01 0.06 -0.19 -0.04 0.88 0.72 2jtqA13 ASP 6 H -0.02 0.87 0.25 -0.55 8.40 8.96 2jtqA13 ASP 6 HA -0.95 0.05 0.75 -0.75 4.63 3.73 2jtqA13 ASP 6 HB2 -0.25 0.07 0.11 -0.04 2.71 2.60 2jtqA13 ASP 6 HB3 -0.13 0.04 0.34 -0.04 2.70 2.91 2jtqA13 VAL 7 H -0.22 0.61 0.39 -0.55 8.24 8.48 2jtqA13 VAL 7 HA -0.10 0.44 0.63 -0.75 4.13 4.35 2jtqA13 VAL 7 HB -0.07 -0.09 0.16 -0.04 2.12 2.08 2jtqA13 VAL 7 HG13 -0.07 0.06 0.02 -0.04 0.97 0.94 2jtqA13 VAL 7 HG23 -0.05 0.01 -0.23 -0.04 0.95 0.64 2jtqA13 ARG 8 H -0.17 0.07 -0.44 -0.55 8.46 7.37 2jtqA13 ARG 8 HA -0.04 -0.08 0.51 -0.75 4.34 3.97 2jtqA13 ARG 8 HB2 -0.09 -0.14 0.13 -0.04 1.90 1.76 2jtqA13 ARG 8 HB3 -0.05 0.19 -0.11 -0.04 1.80 1.78 2jtqA13 ARG 8 HG2 0.02 0.13 0.04 -0.04 1.67 1.82 2jtqA13 ARG 8 HG3 0.01 -0.18 0.15 -0.04 1.67 1.60 2jtqA13 ARG 8 HD2 0.06 0.06 -0.04 -0.04 3.22 3.27 2jtqA13 ARG 8 HD3 0.07 -0.17 -0.19 -0.04 3.22 2.88 2jtqA13 VAL 9 H -0.01 0.01 0.19 -0.55 8.24 7.88 2jtqA13 VAL 9 HA -0.02 0.15 0.52 -0.75 4.13 4.03 2jtqA13 VAL 9 HB 0.00 0.04 0.13 -0.04 2.12 2.26 2jtqA13 VAL 9 HG13 -0.01 0.02 0.12 -0.04 0.97 1.07 2jtqA13 VAL 9 HG23 0.01 -0.04 0.09 -0.04 0.95 0.97 2jtqA13 PRO 10 HA -0.01 0.15 0.14 -0.51 4.44 4.21 2jtqA13 PRO 10 HB2 -0.02 0.09 0.01 -0.04 2.28 2.32 2jtqA13 PRO 10 HB3 -0.06 0.08 0.06 -0.04 2.02 2.06 2jtqA13 PRO 10 HG2 -0.00 0.02 0.07 -0.04 2.03 2.08 2jtqA13 PRO 10 HG3 -0.02 0.09 0.08 -0.04 2.03 2.14 2jtqA13 PRO 10 HD2 -0.01 0.06 0.23 -0.04 3.68 3.92 2jtqA13 PRO 10 HD3 -0.03 0.16 0.24 -0.04 3.65 3.98 2jtqA13 GLU 11 H 0.03 0.08 -0.19 -0.55 8.60 7.96 2jtqA13 GLU 11 HA 0.05 0.16 0.49 -0.75 4.29 4.23 2jtqA13 GLU 11 HB2 0.02 0.04 0.09 -0.04 2.09 2.20 2jtqA13 GLU 11 HB3 0.03 -0.08 0.08 -0.04 1.99 1.97 2jtqA13 GLU 11 HG2 0.02 0.02 -0.02 -0.04 2.34 2.32 2jtqA13 GLU 11 HG3 0.03 -0.00 -0.21 -0.04 2.34 2.12 2jtqA13 GLN 12 H 0.06 0.12 -0.19 -0.55 8.47 7.91 2jtqA13 GLN 12 HA 0.06 0.07 0.19 -0.75 4.36 3.92 2jtqA13 GLN 12 HB2 0.06 0.03 0.07 -0.04 2.15 2.27 2jtqA13 GLN 12 HB3 0.07 0.06 0.06 -0.04 2.02 2.17 2jtqA13 GLN 12 HG2 0.04 0.07 0.01 -0.04 2.40 2.48 2jtqA13 GLN 12 HG3 0.04 -0.07 0.04 -0.04 2.39 2.35 2jtqA13 GLN 12 HE21 0.02 0.03 0.04 -0.04 6.97 7.02 2jtqA13 GLN 12 HE22 0.02 -0.04 0.06 -0.04 7.69 7.69 2jtqA13 TYR 13 H 0.18 0.14 -0.45 -0.55 8.29 7.61 2jtqA13 TYR 13 HA 0.12 0.14 0.35 -0.75 4.56 4.41 2jtqA13 TYR 13 HB2 -0.02 -0.08 -0.01 -0.04 3.06 2.92 2jtqA13 TYR 13 HB3 -0.02 0.22 0.02 -0.04 2.98 3.16 2jtqA13 TYR 13 HD2 -0.04 -0.03 -0.15 -0.04 7.15 6.89 2jtqA13 TYR 13 HE2 -0.21 0.07 -0.17 -0.04 6.85 6.51 2jtqA13 GLN 14 H 0.16 0.37 -0.25 -0.55 8.47 8.20 2jtqA13 GLN 14 HA 0.01 0.04 0.32 -0.75 4.36 3.98 2jtqA13 GLN 14 HB2 0.06 0.04 0.11 -0.04 2.15 2.32 2jtqA13 GLN 14 HB3 0.05 0.07 0.07 -0.04 2.02 2.17 2jtqA13 GLN 14 HG2 0.16 -0.02 0.02 -0.04 2.40 2.52 2jtqA13 GLN 14 HG3 0.13 0.13 0.17 -0.04 2.39 2.79 2jtqA13 GLN 14 HE21 0.05 0.01 0.07 -0.04 6.97 7.06 2jtqA13 GLN 14 HE22 0.04 -0.04 0.01 -0.04 7.69 7.66 2jtqA13 GLN 15 H 0.05 0.20 -0.33 -0.55 8.47 7.85 2jtqA13 GLN 15 HA 0.01 -0.02 0.44 -0.75 4.36 4.04 2jtqA13 GLN 15 HB2 0.03 0.08 0.12 -0.04 2.15 2.35 2jtqA13 GLN 15 HB3 0.01 -0.04 0.06 -0.04 2.02 2.02 2jtqA13 GLN 15 HG2 0.04 0.12 -0.06 -0.04 2.40 2.46 2jtqA13 GLN 15 HG3 0.03 -0.07 -0.04 -0.04 2.39 2.26 2jtqA13 GLN 15 HE21 0.03 0.02 -0.05 -0.04 6.97 6.93 2jtqA13 GLN 15 HE22 0.02 0.01 -0.05 -0.04 7.69 7.63 2jtqA13 GLU 16 H 0.04 0.56 -0.01 -0.55 8.60 8.64 2jtqA13 GLU 16 HA -0.13 0.21 0.40 -0.75 4.29 4.01 2jtqA13 GLU 16 HB2 -0.03 0.13 0.09 -0.04 2.09 2.24 2jtqA13 GLU 16 HB3 0.00 -0.13 -0.07 -0.04 1.99 1.75 2jtqA13 GLU 16 HG2 -0.07 -0.05 -0.13 -0.04 2.34 2.05 2jtqA13 GLU 16 HG3 -0.13 0.08 -0.01 -0.04 2.34 2.23 2jtqA13 HIS 17 H -0.36 0.67 0.34 -0.55 8.41 8.52 2jtqA13 HIS 17 HA 0.16 -0.03 0.62 -0.75 4.63 4.64 2jtqA13 HIS 17 HB2 0.18 -0.01 -0.00 -0.04 3.26 3.39 2jtqA13 HIS 17 HB3 -0.17 0.04 -0.08 -0.04 3.20 2.94 2jtqA13 HIS 17 HD2 -0.03 0.17 -0.27 -0.04 6.97 6.79 2jtqA13 HIS 17 HE1 -0.32 -0.02 -0.28 -0.04 7.75 7.10 2jtqA13 VAL 18 H 0.22 0.05 0.09 -0.55 8.24 8.04 2jtqA13 VAL 18 HA -0.19 0.24 0.62 -0.75 4.13 4.05 2jtqA13 VAL 18 HB -0.21 -0.09 0.02 -0.04 2.12 1.80 2jtqA13 VAL 18 HG13 -0.68 0.07 -0.13 -0.04 0.97 0.18 2jtqA13 VAL 18 HG23 -0.67 -0.01 -0.04 -0.04 0.95 0.19 2jtqA13 GLN 19 H -0.18 0.67 0.23 -0.55 8.47 8.65 2jtqA13 GLN 19 HA -0.03 -0.03 0.25 -0.75 4.36 3.80 2jtqA13 GLN 19 HB2 -0.13 -0.02 -0.25 -0.04 2.15 1.72 2jtqA13 GLN 19 HB3 -0.15 0.02 0.03 -0.04 2.02 1.88 2jtqA13 GLN 19 HG2 -0.06 0.02 -0.23 -0.04 2.40 2.10 2jtqA13 GLN 19 HG3 -0.05 -0.02 -0.08 -0.04 2.39 2.20 2jtqA13 GLN 19 HE21 -0.08 0.01 -0.06 -0.04 6.97 6.79 2jtqA13 GLN 19 HE22 -0.07 -0.01 -0.03 -0.04 7.69 7.55 2jtqA13 GLY 20 H 0.12 0.12 0.14 -0.55 8.43 8.26 2jtqA13 GLY 20 HA2 0.08 -0.00 0.30 -0.51 4.01 3.88 2jtqA13 GLY 20 HA3 0.01 0.06 0.29 -0.51 4.01 3.87 2jtqA13 ALA 21 H 0.15 0.37 -0.44 -0.55 8.40 7.93 2jtqA13 ALA 21 HA 0.24 0.07 0.57 -0.75 4.34 4.46 2jtqA13 ALA 21 HB3 0.40 -0.02 -0.09 -0.04 1.41 1.65 2jtqA13 ILE 22 H 0.20 0.52 0.34 -0.55 8.25 8.76 2jtqA13 ILE 22 HA -0.03 0.15 0.71 -0.75 4.18 4.25 2jtqA13 ILE 22 HB 0.01 -0.10 -0.02 -0.04 1.89 1.74 2jtqA13 ILE 22 HG12 0.13 0.08 0.16 -0.04 1.49 1.82 2jtqA13 ILE 22 HG13 0.03 0.00 0.00 -0.04 1.21 1.20 2jtqA13 ILE 22 HG23 -0.07 0.02 -0.04 -0.04 0.93 0.81 2jtqA13 ILE 22 HD13 0.07 0.02 -0.04 -0.04 0.88 0.89 2jtqA13 ASN 23 H -0.31 0.29 0.15 -0.55 8.53 8.11 2jtqA13 ASN 23 HA -0.18 0.16 0.79 -0.75 4.76 4.77 2jtqA13 ASN 23 HB2 -0.45 -0.01 -0.00 -0.04 2.88 2.38 2jtqA13 ASN 23 HB3 -0.97 0.01 0.07 -0.04 2.79 1.85 2jtqA13 ASN 23 HD21 -0.04 -0.14 -0.11 -0.04 7.03 6.70 2jtqA13 ASN 23 HD22 -0.07 0.27 -0.43 -0.04 7.74 7.47 2jtqA13 ILE 24 H -0.13 0.65 0.09 -0.55 8.25 8.31 2jtqA13 ILE 24 HA -0.11 0.13 0.49 -0.75 4.18 3.94 2jtqA13 ILE 24 HB -0.08 -0.06 -0.09 -0.04 1.89 1.61 2jtqA13 ILE 24 HG12 -0.09 0.14 -0.12 -0.04 1.49 1.38 2jtqA13 ILE 24 HG13 -0.09 -0.13 -0.62 -0.04 1.21 0.32 2jtqA13 ILE 24 HG23 -0.07 0.01 -0.12 -0.04 0.93 0.71 2jtqA13 ILE 24 HD13 -0.07 0.00 -0.22 -0.04 0.88 0.56 2jtqA13 PRO 25 HA -0.06 0.32 0.33 -0.51 4.44 4.52 2jtqA13 PRO 25 HB2 -0.04 -0.07 0.04 -0.04 2.28 2.18 2jtqA13 PRO 25 HB3 -0.04 0.04 0.10 -0.04 2.02 2.07 2jtqA13 PRO 25 HG2 -0.04 -0.08 0.11 -0.04 2.03 1.97 2jtqA13 PRO 25 HG3 -0.04 0.08 0.09 -0.04 2.03 2.12 2jtqA13 PRO 25 HD2 -0.07 0.12 0.20 -0.04 3.68 3.88 2jtqA13 PRO 25 HD3 -0.07 0.17 0.10 -0.04 3.65 3.81 2jtqA13 LEU 26 H -0.05 0.48 0.26 -0.55 8.37 8.52 2jtqA13 LEU 26 HA -0.06 0.07 0.25 -0.75 4.35 3.86 2jtqA13 LEU 26 HB2 -0.04 0.08 0.20 -0.04 1.64 1.84 2jtqA13 LEU 26 HB3 -0.03 -0.05 0.15 -0.04 1.64 1.66 2jtqA13 LEU 26 HG -0.04 0.04 -0.13 -0.04 1.64 1.47 2jtqA13 LEU 26 HD13 -0.05 -0.01 0.05 -0.04 0.93 0.88 2jtqA13 LEU 26 HD23 -0.03 0.01 0.00 -0.04 0.89 0.83 2jtqA13 LYS 27 H -0.03 0.06 -0.24 -0.55 8.42 7.65 2jtqA13 LYS 27 HA -0.03 0.10 0.39 -0.75 4.32 4.03 2jtqA13 LYS 27 HB2 -0.02 -0.02 0.08 -0.04 1.87 1.86 2jtqA13 LYS 27 HB3 -0.03 -0.03 0.03 -0.04 1.79 1.72 2jtqA13 LYS 27 HG2 -0.02 0.04 -0.18 -0.04 1.46 1.26 2jtqA13 LYS 27 HG3 -0.02 0.03 0.03 -0.04 1.46 1.46 2jtqA13 LYS 27 HD2 -0.02 -0.02 0.00 -0.04 1.69 1.62 2jtqA13 LYS 27 HD3 -0.02 -0.01 -0.02 -0.04 1.68 1.58 2jtqA13 LYS 27 HE2 -0.01 0.02 -0.04 -0.04 2.99 2.92 2jtqA13 LYS 27 HE3 -0.01 0.02 -0.01 -0.04 2.99 2.94 2jtqA13 GLU 28 H -0.04 0.35 -0.18 -0.55 8.60 8.18 2jtqA13 GLU 28 HA -0.03 0.11 0.59 -0.75 4.29 4.20 2jtqA13 GLU 28 HB2 -0.05 0.06 0.12 -0.04 2.09 2.18 2jtqA13 GLU 28 HB3 -0.05 -0.01 -0.06 -0.04 1.99 1.84 2jtqA13 GLU 28 HG2 -0.03 0.01 0.05 -0.04 2.34 2.33 2jtqA13 GLU 28 HG3 -0.03 -0.03 -0.01 -0.04 2.34 2.24 2jtqA13 VAL 29 H -0.06 0.42 -0.23 -0.55 8.24 7.82 2jtqA13 VAL 29 HA -0.07 -0.02 0.17 -0.75 4.13 3.46 2jtqA13 VAL 29 HB -0.07 0.11 0.07 -0.04 2.12 2.19 2jtqA13 VAL 29 HG13 -0.11 0.00 -0.14 -0.04 0.97 0.69 2jtqA13 VAL 29 HG23 -0.07 -0.00 -0.25 -0.04 0.95 0.58 2jtqA13 LYS 30 H -0.05 0.38 -0.40 -0.55 8.42 7.79 2jtqA13 LYS 30 HA -0.08 0.06 0.19 -0.75 4.32 3.74 2jtqA13 LYS 30 HB2 -0.04 0.03 0.08 -0.04 1.87 1.89 2jtqA13 LYS 30 HB3 -0.03 0.06 0.00 -0.04 1.79 1.78 2jtqA13 LYS 30 HG2 -0.03 0.04 0.10 -0.04 1.46 1.54 2jtqA13 LYS 30 HG3 -0.05 -0.03 0.01 -0.04 1.46 1.34 2jtqA13 LYS 30 HD2 -0.02 0.01 0.00 -0.04 1.69 1.64 2jtqA13 LYS 30 HD3 -0.02 0.02 0.00 -0.04 1.68 1.64 2jtqA13 LYS 30 HE2 -0.03 -0.04 -0.02 -0.04 2.99 2.86 2jtqA13 LYS 30 HE3 -0.03 0.03 -0.01 -0.04 2.99 2.94 2jtqA13 GLU 31 H -0.04 0.35 -0.49 -0.55 8.60 7.88 2jtqA13 GLU 31 HA -0.01 0.18 0.78 -0.75 4.29 4.49 2jtqA13 GLU 31 HB2 -0.02 0.00 0.12 -0.04 2.09 2.16 2jtqA13 GLU 31 HB3 -0.01 -0.02 0.04 -0.04 1.99 1.96 2jtqA13 GLU 31 HG2 -0.00 0.08 0.02 -0.04 2.34 2.39 2jtqA13 GLU 31 HG3 -0.01 -0.03 -0.27 -0.04 2.34 1.99 2jtqA13 ARG 32 H -0.04 0.66 0.18 -0.55 8.46 8.71 2jtqA13 ARG 32 HA -0.02 0.04 0.23 -0.75 4.34 3.83 2jtqA13 ARG 32 HB2 -0.04 0.01 0.04 -0.04 1.90 1.87 2jtqA13 ARG 32 HB3 -0.05 -0.04 -0.20 -0.04 1.80 1.47 2jtqA13 ARG 32 HG2 -0.04 0.01 -0.08 -0.04 1.67 1.52 2jtqA13 ARG 32 HG3 -0.03 0.01 0.03 -0.04 1.67 1.64 2jtqA13 ARG 32 HD2 -0.04 -0.00 -0.01 -0.04 3.22 3.13 2jtqA13 ARG 32 HD3 -0.05 -0.05 -0.06 -0.04 3.22 3.01 2jtqA13 ILE 33 H -0.06 0.57 -0.23 -0.55 8.25 7.98 2jtqA13 ILE 33 HA -0.07 0.01 0.44 -0.75 4.18 3.80 2jtqA13 ILE 33 HB -0.15 -0.01 0.05 -0.04 1.89 1.73 2jtqA13 ILE 33 HG12 -0.34 0.04 -0.10 -0.04 1.49 1.05 2jtqA13 ILE 33 HG13 -0.07 0.02 -0.11 -0.04 1.21 1.01 2jtqA13 ILE 33 HG23 -0.23 0.01 -0.17 -0.04 0.93 0.50 2jtqA13 ILE 33 HD13 -0.10 -0.03 -0.10 -0.04 0.88 0.61 2jtqA13 ALA 34 H 0.01 0.37 -0.32 -0.55 8.40 7.92 2jtqA13 ALA 34 HA 0.13 0.11 0.11 -0.75 4.34 3.93 2jtqA13 ALA 34 HB3 0.06 0.02 0.05 -0.04 1.41 1.50 2jtqA13 THR 35 H -0.00 0.21 -0.46 -0.55 8.28 7.48 2jtqA13 THR 35 HA -0.00 0.04 0.41 -0.75 4.39 4.09 2jtqA13 THR 35 HB -0.02 0.11 0.04 -0.04 4.32 4.40 2jtqA13 THR 35 HG23 -0.01 -0.02 0.03 -0.04 1.22 1.18 2jtqA13 ALA 36 H -0.03 0.36 -0.36 -0.55 8.40 7.82 2jtqA13 ALA 36 HA -0.06 0.11 0.71 -0.75 4.34 4.36 2jtqA13 ALA 36 HB3 -0.11 -0.02 -0.02 -0.04 1.41 1.22 2jtqA13 VAL 37 H -0.02 0.52 -0.04 -0.55 8.24 8.14 2jtqA13 VAL 37 HA -0.01 0.09 0.66 -0.75 4.13 4.11 2jtqA13 VAL 37 HB 0.17 -0.02 -0.04 -0.04 2.12 2.19 2jtqA13 VAL 37 HG13 0.22 0.02 -0.13 -0.04 0.97 1.04 2jtqA13 VAL 37 HG23 -0.35 0.00 -0.28 -0.04 0.95 0.28 2jtqA13 PRO 38 HA 0.03 0.08 0.39 -0.51 4.44 4.43 2jtqA13 PRO 38 HB2 0.00 -0.06 -0.01 -0.04 2.28 2.17 2jtqA13 PRO 38 HB3 0.01 0.19 0.13 -0.04 2.02 2.31 2jtqA13 PRO 38 HG2 0.01 -0.07 0.01 -0.04 2.03 1.94 2jtqA13 PRO 38 HG3 0.01 0.05 -0.02 -0.04 2.03 2.03 2jtqA13 PRO 38 HD2 0.02 0.12 -0.14 -0.04 3.68 3.64 2jtqA13 PRO 38 HD3 0.01 0.17 -0.32 -0.04 3.65 3.47 2jtqA13 ASP 39 H 0.02 0.14 -0.30 -0.55 8.40 7.72 2jtqA13 ASP 39 HA -0.05 0.07 0.72 -0.75 4.63 4.62 2jtqA13 ASP 39 HB2 -0.00 0.03 0.07 -0.04 2.71 2.77 2jtqA13 ASP 39 HB3 0.03 0.04 0.12 -0.04 2.70 2.84 2jtqA13 LYS 40 H -0.16 0.25 0.13 -0.55 8.42 8.08 2jtqA13 LYS 40 HA -0.43 0.18 0.30 -0.75 4.32 3.62 2jtqA13 LYS 40 HB2 -0.21 -0.04 0.12 -0.04 1.87 1.69 2jtqA13 LYS 40 HB3 -0.34 -0.10 0.18 -0.04 1.79 1.48 2jtqA13 LYS 40 HG2 -1.55 0.03 -0.01 -0.04 1.46 -0.11 2jtqA13 LYS 40 HG3 -0.41 0.06 0.09 -0.04 1.46 1.16 2jtqA13 LYS 40 HD2 -0.22 -0.06 0.01 -0.04 1.69 1.38 2jtqA13 LYS 40 HD3 -0.42 0.09 -0.32 -0.04 1.68 0.98 2jtqA13 LYS 40 HE2 -0.31 -0.03 -0.02 -0.04 2.99 2.58 2jtqA13 LYS 40 HE3 -0.17 -0.06 0.03 -0.04 2.99 2.75 2jtqA13 ASN 41 H -0.04 -0.02 -0.54 -0.55 8.53 7.38 2jtqA13 ASN 41 HA 0.08 0.04 0.41 -0.75 4.76 4.53 2jtqA13 ASN 41 HB2 -0.01 -0.04 0.02 -0.04 2.88 2.81 2jtqA13 ASN 41 HB3 -0.04 -0.00 -0.06 -0.04 2.79 2.64 2jtqA13 ASN 41 HD21 -0.09 -0.00 -0.15 -0.04 7.03 6.74 2jtqA13 ASN 41 HD22 -0.14 -0.01 -0.04 -0.04 7.74 7.50 2jtqA13 ASP 42 H 0.03 0.38 -0.27 -0.55 8.40 7.99 2jtqA13 ASP 42 HA -0.06 -0.01 0.41 -0.75 4.63 4.22 2jtqA13 ASP 42 HB2 0.17 0.14 0.05 -0.04 2.71 3.04 2jtqA13 ASP 42 HB3 0.23 0.08 -0.23 -0.04 2.70 2.74 2jtqA13 THR 43 H -0.05 0.47 0.03 -0.55 8.28 8.17 2jtqA13 THR 43 HA 0.12 0.19 0.39 -0.75 4.39 4.33 2jtqA13 THR 43 HB -0.03 -0.07 0.19 -0.04 4.32 4.36 2jtqA13 THR 43 HG23 -0.02 -0.05 -0.22 -0.04 1.22 0.89 2jtqA13 VAL 44 H 0.04 0.26 0.13 -0.55 8.24 8.12 2jtqA13 VAL 44 HA 0.03 0.15 0.75 -0.75 4.13 4.31 2jtqA13 VAL 44 HB -0.01 -0.05 0.10 -0.04 2.12 2.12 2jtqA13 VAL 44 HG13 -0.02 -0.04 -0.19 -0.04 0.97 0.68 2jtqA13 VAL 44 HG23 0.11 0.08 -0.22 -0.04 0.95 0.89 2jtqA13 LYS 45 H -0.21 0.65 0.18 -0.55 8.42 8.48 2jtqA13 LYS 45 HA -0.29 0.27 0.90 -0.75 4.32 4.45 2jtqA13 LYS 45 HB2 -1.60 0.06 0.19 -0.04 1.87 0.48 2jtqA13 LYS 45 HB3 -1.32 -0.06 0.02 -0.04 1.79 0.39 2jtqA13 LYS 45 HG2 -0.44 -0.00 -0.14 -0.04 1.46 0.83 2jtqA13 LYS 45 HG3 -0.47 0.01 -0.29 -0.04 1.46 0.67 2jtqA13 LYS 45 HD2 -0.77 0.02 -0.12 -0.04 1.69 0.78 2jtqA13 LYS 45 HD3 -1.02 -0.04 -0.10 -0.04 1.68 0.49 2jtqA13 LYS 45 HE2 -0.20 -0.02 -0.11 -0.04 2.99 2.62 2jtqA13 LYS 45 HE3 -0.16 0.03 -0.13 -0.04 2.99 2.69 2jtqA13 VAL 46 H -0.09 0.52 0.24 -0.55 8.24 8.36 2jtqA13 VAL 46 HA 0.04 0.25 0.84 -0.75 4.13 4.51 2jtqA13 VAL 46 HB -0.02 -0.11 0.12 -0.04 2.12 2.07 2jtqA13 VAL 46 HG13 -0.05 0.02 -0.05 -0.04 0.97 0.85 2jtqA13 VAL 46 HG23 -0.03 0.02 0.10 -0.04 0.95 0.99 2jtqA13 TYR 47 H 0.04 0.58 0.48 -0.55 8.29 8.84 2jtqA13 TYR 47 HA 0.06 0.23 0.59 -0.75 4.56 4.67 2jtqA13 TYR 47 HB2 0.14 -0.06 -0.06 -0.04 3.06 3.04 2jtqA13 TYR 47 HB3 0.20 0.10 -0.25 -0.04 2.98 2.99 2jtqA13 TYR 47 HD2 0.24 0.05 -0.12 -0.04 7.15 7.28 2jtqA13 TYR 47 HE2 0.20 0.07 -0.10 -0.04 6.85 6.99 2jtqA13 CYS 48 H 0.25 0.34 0.28 -0.55 8.50 8.82 2jtqA13 CYS 48 HA -0.09 0.17 0.51 -0.75 4.58 4.41 2jtqA13 CYS 48 HB2 -0.00 -0.00 0.23 -0.04 2.97 3.15 2jtqA13 CYS 48 HB3 -0.03 0.19 -0.12 -0.04 2.97 2.98 2jtqA13 ASN 49 H 0.04 0.11 0.21 -0.55 8.53 8.35 2jtqA13 ASN 49 HA 0.10 0.21 0.51 -0.75 4.76 4.82 2jtqA13 ASN 49 HB2 0.05 0.04 0.19 -0.04 2.88 3.11 2jtqA13 ASN 49 HB3 0.04 -0.10 0.22 -0.04 2.79 2.91 2jtqA13 ASN 49 HD21 0.05 -0.02 0.05 -0.04 7.03 7.07 2jtqA13 ASN 49 HD22 0.04 0.10 0.02 -0.04 7.74 7.85 2jtqA13 ALA 50 H 0.05 -0.10 0.10 -0.55 8.40 7.91 2jtqA13 ALA 50 HA 0.06 0.26 0.77 -0.75 4.34 4.67 2jtqA13 ALA 50 HB3 0.03 0.05 -0.02 -0.04 1.41 1.43 2jtqA13 GLY 51 H 0.06 -0.15 -0.02 -0.55 8.43 7.77 2jtqA13 GLY 51 HA2 0.06 0.17 -0.08 -0.51 4.01 3.65 2jtqA13 GLY 51 HA3 0.04 0.36 0.58 -0.51 4.01 4.48 2jtqA13 ARG 52 H 0.03 0.08 -0.08 -0.55 8.46 7.94 2jtqA13 ARG 52 HA 0.01 0.22 0.36 -0.75 4.34 4.18 2jtqA13 ARG 52 HB2 0.01 0.12 0.07 -0.04 1.90 2.07 2jtqA13 ARG 52 HB3 0.01 -0.15 0.16 -0.04 1.80 1.78 2jtqA13 ARG 52 HG2 0.00 -0.02 -0.20 -0.04 1.67 1.42 2jtqA13 ARG 52 HG3 0.00 0.08 -0.01 -0.04 1.67 1.71 2jtqA13 ARG 52 HD2 0.01 0.06 0.00 -0.04 3.22 3.25 2jtqA13 ARG 52 HD3 0.01 -0.05 0.01 -0.04 3.22 3.15 2jtqA13 GLN 53 H 0.01 0.00 0.03 -0.55 8.47 7.97 2jtqA13 GLN 53 HA -0.01 0.19 0.32 -0.75 4.36 4.11 2jtqA13 GLN 53 HB2 -0.00 0.02 0.13 -0.04 2.15 2.25 2jtqA13 GLN 53 HB3 -0.01 -0.09 0.05 -0.04 2.02 1.93 2jtqA13 GLN 53 HG2 -0.03 0.06 -0.05 -0.04 2.40 2.35 2jtqA13 GLN 53 HG3 -0.02 0.06 0.08 -0.04 2.39 2.48 2jtqA13 GLN 53 HE21 -0.04 0.46 0.14 -0.04 6.97 7.50 2jtqA13 GLN 53 HE22 -0.02 -0.05 0.11 -0.04 7.69 7.68 2jtqA13 SER 54 H 0.01 -0.09 -0.41 -0.55 8.46 7.43 2jtqA13 SER 54 HA -0.01 0.12 0.40 -0.75 4.49 4.24 2jtqA13 SER 54 HB2 0.04 0.18 -0.31 -0.04 3.95 3.81 2jtqA13 SER 54 HB3 0.03 -0.11 -0.39 -0.04 3.93 3.42 2jtqA13 GLY 55 H 0.01 0.37 -0.29 -0.55 8.43 7.98 2jtqA13 GLY 55 HA2 -0.00 0.06 0.48 -0.51 4.01 4.04 2jtqA13 GLY 55 HA3 0.00 0.13 0.35 -0.51 4.01 3.98 2jtqA13 GLN 56 H -0.01 0.45 -0.07 -0.55 8.47 8.30 2jtqA13 GLN 56 HA -0.01 0.08 0.42 -0.75 4.36 4.09 2jtqA13 GLN 56 HB2 -0.01 0.02 0.11 -0.04 2.15 2.23 2jtqA13 GLN 56 HB3 -0.01 0.04 0.14 -0.04 2.02 2.14 2jtqA13 GLN 56 HG2 -0.01 -0.02 -0.00 -0.04 2.40 2.32 2jtqA13 GLN 56 HG3 -0.02 0.00 -0.12 -0.04 2.39 2.21 2jtqA13 GLN 56 HE21 -0.01 -0.10 0.14 -0.04 6.97 6.96 2jtqA13 GLN 56 HE22 -0.01 0.05 0.02 -0.04 7.69 7.70 2jtqA13 ALA 57 H -0.02 0.45 -0.20 -0.55 8.40 8.09 2jtqA13 ALA 57 HA -0.04 0.02 0.39 -0.75 4.34 3.95 2jtqA13 ALA 57 HB3 -0.04 0.02 0.12 -0.04 1.41 1.46 2jtqA13 LYS 58 H -0.02 0.58 -0.20 -0.55 8.42 8.22 2jtqA13 LYS 58 HA -0.04 0.03 0.36 -0.75 4.32 3.92 2jtqA13 LYS 58 HB2 -0.03 -0.04 -0.03 -0.04 1.87 1.74 2jtqA13 LYS 58 HB3 -0.02 0.13 0.15 -0.04 1.79 2.02 2jtqA13 LYS 58 HG2 -0.02 0.03 -0.30 -0.04 1.46 1.13 2jtqA13 LYS 58 HG3 -0.02 -0.01 -0.16 -0.04 1.46 1.24 2jtqA13 LYS 58 HD2 -0.03 -0.13 -0.23 -0.04 1.69 1.25 2jtqA13 LYS 58 HD3 -0.02 -0.03 -0.04 -0.04 1.68 1.56 2jtqA13 LYS 58 HE2 -0.02 0.08 -0.11 -0.04 2.99 2.91 2jtqA13 LYS 58 HE3 -0.02 -0.00 -0.01 -0.04 2.99 2.92 2jtqA13 GLU 59 H -0.02 0.36 -0.26 -0.55 8.60 8.13 2jtqA13 GLU 59 HA -0.01 0.07 0.34 -0.75 4.29 3.94 2jtqA13 GLU 59 HB2 -0.01 0.08 0.15 -0.04 2.09 2.27 2jtqA13 GLU 59 HB3 -0.01 -0.02 0.05 -0.04 1.99 1.97 2jtqA13 GLU 59 HG2 -0.01 0.12 0.06 -0.04 2.34 2.47 2jtqA13 GLU 59 HG3 -0.01 -0.04 0.01 -0.04 2.34 2.26 2jtqA13 ILE 60 H -0.03 0.47 -0.11 -0.55 8.25 8.04 2jtqA13 ILE 60 HA -0.02 0.02 0.47 -0.75 4.18 3.90 2jtqA13 ILE 60 HB -0.04 0.05 0.20 -0.04 1.89 2.06 2jtqA13 ILE 60 HG12 -0.02 -0.01 0.02 -0.04 1.49 1.44 2jtqA13 ILE 60 HG13 -0.02 0.05 0.03 -0.04 1.21 1.24 2jtqA13 ILE 60 HG23 -0.05 -0.00 -0.10 -0.04 0.93 0.73 2jtqA13 ILE 60 HD13 -0.03 -0.04 -0.12 -0.04 0.88 0.65 2jtqA13 LEU 61 H -0.06 0.62 -0.10 -0.55 8.37 8.28 2jtqA13 LEU 61 HA -0.15 0.04 0.34 -0.75 4.35 3.83 2jtqA13 LEU 61 HB2 -0.09 0.08 0.12 -0.04 1.64 1.71 2jtqA13 LEU 61 HB3 -0.25 0.03 0.01 -0.04 1.64 1.39 2jtqA13 LEU 61 HG -0.15 0.08 0.03 -0.04 1.64 1.56 2jtqA13 LEU 61 HD13 -0.20 -0.01 -0.06 -0.04 0.93 0.62 2jtqA13 LEU 61 HD23 -0.40 -0.01 -0.11 -0.04 0.89 0.33 2jtqA13 SER 62 H -0.01 0.46 -0.22 -0.55 8.46 8.15 2jtqA13 SER 62 HA 0.06 0.18 0.45 -0.75 4.49 4.42 2jtqA13 SER 62 HB2 0.00 0.02 0.14 -0.04 3.95 4.08 2jtqA13 SER 62 HB3 0.01 -0.04 0.04 -0.04 3.93 3.90 2jtqA13 GLU 63 H 0.01 0.57 -0.13 -0.55 8.60 8.50 2jtqA13 GLU 63 HA 0.02 0.01 0.47 -0.75 4.29 4.03 2jtqA13 GLU 63 HB2 0.00 -0.02 0.13 -0.04 2.09 2.17 2jtqA13 GLU 63 HB3 0.00 0.10 0.22 -0.04 1.99 2.28 2jtqA13 GLU 63 HG2 0.01 0.02 -0.10 -0.04 2.34 2.23 2jtqA13 GLU 63 HG3 0.01 -0.03 0.08 -0.04 2.34 2.35 2jtqA13 MET 64 H 0.04 0.48 -0.16 -0.55 8.47 8.28 2jtqA13 MET 64 HA 0.08 0.01 0.51 -0.75 4.52 4.36 2jtqA13 MET 64 HB2 0.10 0.08 0.13 -0.04 2.15 2.42 2jtqA13 MET 64 HB3 0.23 -0.04 0.13 -0.04 2.03 2.31 2jtqA13 MET 64 HG2 0.04 -0.03 0.05 -0.04 2.63 2.65 2jtqA13 MET 64 HG3 0.01 0.05 0.04 -0.04 2.56 2.63 2jtqA13 MET 64 HE3 -0.05 -0.01 -0.02 -0.04 2.10 1.99 2jtqA13 GLY 65 H 0.09 0.31 -0.90 -0.55 8.43 7.39 2jtqA13 GLY 65 HA2 0.04 0.08 0.22 -0.51 4.01 3.84 2jtqA13 GLY 65 HA3 0.03 -0.02 0.28 -0.51 4.01 3.79 2jtqA13 TYR 66 H 0.32 0.45 -0.14 -0.55 8.29 8.36 2jtqA13 TYR 66 HA 0.02 -0.00 0.63 -0.75 4.56 4.46 2jtqA13 TYR 66 HB2 0.01 -0.02 -0.08 -0.04 3.06 2.92 2jtqA13 TYR 66 HB3 0.03 0.12 -0.06 -0.04 2.98 3.02 2jtqA13 TYR 66 HD2 0.01 0.09 -0.13 -0.04 7.15 7.08 2jtqA13 TYR 66 HE2 -0.01 0.08 -0.09 -0.04 6.85 6.79 2jtqA13 THR 67 H 0.02 0.21 0.11 -0.55 8.28 8.08 2jtqA13 THR 67 HA 0.01 0.06 0.23 -0.75 4.39 3.93 2jtqA13 THR 67 HB 0.04 -0.06 0.06 -0.04 4.32 4.33 2jtqA13 THR 67 HG23 -0.00 0.03 0.01 -0.04 1.22 1.21 2jtqA13 HIS 68 H 0.20 0.31 -0.34 -0.55 8.41 8.03 2jtqA13 HIS 68 HA 0.01 0.08 0.72 -0.75 4.63 4.68 2jtqA13 HIS 68 HB2 0.03 0.17 -0.31 -0.04 3.26 3.12 2jtqA13 HIS 68 HB3 0.01 -0.12 -0.05 -0.04 3.20 2.99 2jtqA13 HIS 68 HD2 0.00 -0.14 -0.29 -0.04 6.97 6.49 2jtqA13 HIS 68 HE1 -0.00 -0.07 0.00 -0.04 7.75 7.64 2jtqA13 VAL 69 H 0.02 0.34 0.11 -0.55 8.24 8.15 2jtqA13 VAL 69 HA 0.02 0.08 0.75 -0.75 4.13 4.22 2jtqA13 VAL 69 HB 0.01 -0.01 -0.01 -0.04 2.12 2.07 2jtqA13 VAL 69 HG13 -0.03 -0.01 0.04 -0.04 0.97 0.93 2jtqA13 VAL 69 HG23 0.08 0.02 -0.33 -0.04 0.95 0.68 2jtqA13 GLU 70 H -0.06 0.70 0.42 -0.55 8.60 9.12 2jtqA13 GLU 70 HA -0.05 0.12 0.68 -0.75 4.29 4.29 2jtqA13 GLU 70 HB2 -0.06 0.09 -0.14 -0.04 2.09 1.95 2jtqA13 GLU 70 HB3 -0.14 0.00 -0.04 -0.04 1.99 1.77 2jtqA13 GLU 70 HG2 -0.10 0.02 -0.08 -0.04 2.34 2.13 2jtqA13 GLU 70 HG3 -0.12 -0.02 -0.29 -0.04 2.34 1.87 2jtqA13 ASN 71 H -0.05 0.25 0.12 -0.55 8.53 8.31 2jtqA13 ASN 71 HA -0.04 0.13 0.95 -0.75 4.76 5.04 2jtqA13 ASN 71 HB2 -0.02 0.03 0.05 -0.04 2.88 2.90 2jtqA13 ASN 71 HB3 -0.01 0.04 0.15 -0.04 2.79 2.92 2jtqA13 ASN 71 HD21 -0.00 0.22 -0.33 -0.04 7.03 6.88 2jtqA13 ASN 71 HD22 0.03 -0.20 -0.32 -0.04 7.74 7.20 2jtqA13 ALA 72 H -0.04 0.57 0.17 -0.55 8.40 8.55 2jtqA13 ALA 72 HA -0.06 0.12 0.46 -0.75 4.34 4.11 2jtqA13 ALA 72 HB3 -0.03 -0.00 -0.10 -0.04 1.41 1.23 2jtqA13 GLY 73 H 0.08 0.20 0.01 -0.55 8.43 8.19 2jtqA13 GLY 73 HA2 0.06 0.04 0.18 -0.51 4.01 3.78 2jtqA13 GLY 73 HA3 0.07 0.22 0.70 -0.51 4.01 4.49 2jtqA13 GLY 74 H 0.09 0.39 0.02 -0.55 8.43 8.38 2jtqA13 GLY 74 HA2 0.21 -0.04 0.58 -0.51 4.01 4.26 2jtqA13 GLY 74 HA3 0.11 -0.13 -0.17 -0.51 4.01 3.31 2jtqA13 LEU 75 H 0.25 0.63 0.25 -0.55 8.37 8.96 2jtqA13 LEU 75 HA 0.01 0.05 0.22 -0.75 4.35 3.88 2jtqA13 LEU 75 HB2 0.36 -0.04 0.10 -0.04 1.64 2.02 2jtqA13 LEU 75 HB3 0.15 -0.00 0.14 -0.04 1.64 1.89 2jtqA13 LEU 75 HG 0.03 0.07 -0.20 -0.04 1.64 1.51 2jtqA13 LEU 75 HD13 -0.04 -0.01 -0.12 -0.04 0.93 0.72 2jtqA13 LEU 75 HD23 0.13 -0.01 -0.22 -0.04 0.89 0.75 2jtqA13 LYS 76 H 0.07 0.27 -0.15 -0.55 8.42 8.05 2jtqA13 LYS 76 HA 0.02 0.10 0.36 -0.75 4.32 4.05 2jtqA13 LYS 76 HB2 0.04 -0.04 0.07 -0.04 1.87 1.89 2jtqA13 LYS 76 HB3 0.02 0.03 0.09 -0.04 1.79 1.90 2jtqA13 LYS 76 HG2 0.03 0.04 0.04 -0.04 1.46 1.53 2jtqA13 LYS 76 HG3 0.05 0.01 0.10 -0.04 1.46 1.58 2jtqA13 LYS 76 HD2 0.03 -0.05 -0.01 -0.04 1.69 1.62 2jtqA13 LYS 76 HD3 0.03 -0.06 -0.04 -0.04 1.68 1.57 2jtqA13 LYS 76 HE2 0.02 0.03 0.01 -0.04 2.99 3.01 2jtqA13 LYS 76 HE3 0.02 0.03 0.01 -0.04 2.99 3.01 2jtqA13 ASP 77 H 0.04 0.36 -0.28 -0.55 8.40 7.97 2jtqA13 ASP 77 HA 0.02 0.18 0.78 -0.75 4.63 4.85 2jtqA13 ASP 77 HB2 0.03 -0.04 -0.10 -0.04 2.71 2.56 2jtqA13 ASP 77 HB3 0.04 -0.07 0.05 -0.04 2.70 2.68 2jtqA13 ILE 78 H 0.02 0.13 -0.03 -0.55 8.25 7.83 2jtqA13 ILE 78 HA 0.05 0.04 0.37 -0.75 4.18 3.89 2jtqA13 ILE 78 HB -0.04 0.02 0.01 -0.04 1.89 1.83 2jtqA13 ILE 78 HG12 0.14 0.18 -0.26 -0.04 1.49 1.50 2jtqA13 ILE 78 HG13 0.08 -0.00 -0.29 -0.04 1.21 0.96 2jtqA13 ILE 78 HG23 0.00 -0.01 -0.22 -0.04 0.93 0.66 2jtqA13 ILE 78 HD13 0.11 -0.06 -0.47 -0.04 0.88 0.42 2jtqA13 ALA 79 H 0.04 0.13 0.13 -0.55 8.40 8.16 2jtqA13 ALA 79 HA -0.02 0.15 0.50 -0.75 4.34 4.22 2jtqA13 ALA 79 HB3 0.01 0.00 0.16 -0.04 1.41 1.54 2jtqA13 MET 80 H -0.08 0.57 -0.20 -0.55 8.47 8.20 2jtqA13 MET 80 HA -0.13 0.15 0.71 -0.75 4.52 4.51 2jtqA13 MET 80 HB2 -0.30 -0.06 -0.08 -0.04 2.15 1.66 2jtqA13 MET 80 HB3 -0.38 0.08 0.05 -0.04 2.03 1.73 2jtqA13 MET 80 HG2 -0.07 -0.11 -0.46 -0.04 2.63 1.95 2jtqA13 MET 80 HG3 -0.74 -0.05 -0.13 -0.04 2.56 1.60 2jtqA13 MET 80 HE3 -0.61 -0.00 -0.02 -0.04 2.10 1.42 2jtqA13 PRO 81 HA -0.10 0.10 0.54 -0.51 4.44 4.47 2jtqA13 PRO 81 HB2 -0.10 0.04 0.03 -0.04 2.28 2.21 2jtqA13 PRO 81 HB3 -0.09 0.03 0.12 -0.04 2.02 2.05 2jtqA13 PRO 81 HG2 -0.16 0.00 0.08 -0.04 2.03 1.91 2jtqA13 PRO 81 HG3 -0.10 0.05 0.07 -0.04 2.03 2.01 2jtqA13 PRO 81 HD2 -0.19 0.10 0.23 -0.04 3.68 3.77 2jtqA13 PRO 81 HD3 -0.11 0.15 0.14 -0.04 3.65 3.79 2jtqA13 LYS 82 H -0.11 0.21 0.25 -0.55 8.42 8.22 2jtqA13 LYS 82 HA -0.18 0.15 1.02 -0.75 4.32 4.55 2jtqA13 LYS 82 HB2 -0.11 -0.04 -0.00 -0.04 1.87 1.68 2jtqA13 LYS 82 HB3 -0.15 0.03 -0.00 -0.04 1.79 1.62 2jtqA13 LYS 82 HG2 -0.14 -0.05 -0.30 -0.04 1.46 0.93 2jtqA13 LYS 82 HG3 -0.12 0.11 -0.32 -0.04 1.46 1.09 2jtqA13 LYS 82 HD2 -0.06 -0.04 -0.06 -0.04 1.69 1.48 2jtqA13 LYS 82 HD3 -0.06 -0.09 -0.14 -0.04 1.68 1.35 2jtqA13 LYS 82 HE2 -0.04 0.07 0.00 -0.04 2.99 2.99 2jtqA13 LYS 82 HE3 -0.09 -0.14 -0.01 -0.04 2.99 2.71 2jtqA13 VAL 83 H -0.43 0.69 0.36 -0.55 8.24 8.30 2jtqA13 VAL 83 HA -0.21 0.13 0.76 -0.75 4.13 4.05 2jtqA13 VAL 83 HB -0.55 -0.00 -0.04 -0.04 2.12 1.49 2jtqA13 VAL 83 HG13 -0.10 0.02 0.03 -0.04 0.97 0.89 2jtqA13 VAL 83 HG23 -0.12 -0.01 -0.21 -0.04 0.95 0.57 2jtqA13 LYS 84 H -0.18 0.28 0.22 -0.55 8.42 8.19 2jtqA13 LYS 84 HA -0.16 0.19 0.44 -0.75 4.32 4.04 2jtqA13 LYS 84 HB2 -0.06 0.08 0.09 -0.04 1.87 1.93 2jtqA13 LYS 84 HB3 -0.12 0.05 -0.09 -0.04 1.79 1.59 2jtqA13 LYS 84 HG2 -0.09 -0.09 -0.09 -0.04 1.46 1.15 2jtqA13 LYS 84 HG3 -0.06 -0.03 -0.17 -0.04 1.46 1.17 2jtqA13 LYS 84 HD2 -0.04 -0.05 -0.03 -0.04 1.69 1.52 2jtqA13 LYS 84 HD3 -0.04 0.00 0.01 -0.04 1.68 1.61 2jtqA13 LYS 84 HE2 -0.04 -0.05 0.01 -0.04 2.99 2.86 2jtqA13 LYS 84 HE3 -0.06 0.24 0.08 -0.04 2.99 3.21 2jtqA13 GLY 85 H -0.02 0.67 0.18 -0.55 8.43 8.71 2jtqA13 GLY 85 HA2 -0.01 0.06 0.29 -0.51 4.01 3.85 2jtqA13 GLY 85 HA3 0.01 0.04 0.22 -0.51 4.01 3.78