============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 17 rings ring int. center anis. iso. HIS 3 0.900 -19.177 -20.722 18.059 -99.200 -91.000 HIS 4 0.900 -13.217 -23.793 21.309 -99.200 -91.000 HIS 5 0.900 -8.736 -18.382 19.628 -99.200 -91.000 HIS 6 0.900 -7.915 -20.352 13.333 -99.200 -91.000 HIS 7 0.900 -14.364 -16.130 11.941 -99.200 -91.000 HIS 8 0.900 -15.747 -24.709 12.095 -99.200 -91.000 HIS 10 0.900 -23.712 -22.756 9.057 -99.200 -91.000 TYR 30 0.840 -2.747 2.725 8.036 -99.200 -91.000 HIS 35 0.900 13.080 1.099 6.688 -99.200 -91.000 PHE 36 1.000 14.502 9.709 6.263 -99.200 -91.000 PHE 47 1.000 0.333 -1.845 -2.104 -99.200 -91.000 PHE 50 1.000 -1.880 -7.674 -5.149 -99.200 -91.000 TYR 70 0.840 0.264 7.868 9.438 -99.200 -91.000 PHE 72 1.000 -4.779 6.632 5.183 -99.200 -91.000 PHE 75 1.000 -4.692 -0.327 -4.311 -99.200 -91.000 PHE 91 1.000 6.719 -7.999 -0.299 -99.200 -91.000 HIS 102 0.900 -10.935 -2.864 6.719 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2jrsA17 MET 1 HA -0.03 -0.01 0.13 -0.75 4.52 3.86 2jrsA17 MET 1 HB2 -0.04 -0.00 0.05 -0.04 2.15 2.11 2jrsA17 MET 1 HB3 -0.02 -0.01 -0.03 -0.04 2.03 1.93 2jrsA17 MET 1 HG2 0.00 -0.01 0.04 -0.04 2.63 2.62 2jrsA17 MET 1 HG3 -0.02 0.01 0.07 -0.04 2.56 2.59 2jrsA17 MET 1 HE3 0.04 0.00 0.03 -0.04 2.10 2.12 2jrsA17 GLY 2 H -0.03 0.25 0.02 -0.55 8.43 8.13 2jrsA17 GLY 2 HA2 -0.10 0.07 0.41 -0.51 4.01 3.89 2jrsA17 GLY 2 HA3 -0.15 -0.02 0.38 -0.51 4.01 3.72 2jrsA17 HIS 3 H -0.03 0.63 0.29 -0.55 8.41 8.75 2jrsA17 HIS 3 HA -0.23 0.11 0.44 -0.75 4.63 4.19 2jrsA17 HIS 3 HB2 -0.05 0.03 -0.28 -0.04 3.26 2.92 2jrsA17 HIS 3 HB3 -0.09 -0.11 -0.03 -0.04 3.20 2.93 2jrsA17 HIS 3 HD2 -0.12 -0.06 0.05 -0.04 6.97 6.79 2jrsA17 HIS 3 HE1 -0.04 -0.04 -0.06 -0.04 7.75 7.57 2jrsA17 HIS 4 H -0.03 0.17 0.01 -0.55 8.41 8.01 2jrsA17 HIS 4 HA -0.22 0.12 0.47 -0.75 4.63 4.24 2jrsA17 HIS 4 HB2 0.06 0.02 0.18 -0.04 3.26 3.49 2jrsA17 HIS 4 HB3 0.02 0.01 0.14 -0.04 3.20 3.33 2jrsA17 HIS 4 HD2 -0.09 0.04 -0.06 -0.04 6.97 6.82 2jrsA17 HIS 4 HE1 0.03 0.01 0.00 -0.04 7.75 7.74 2jrsA17 HIS 5 H -0.18 0.63 0.12 -0.55 8.41 8.43 2jrsA17 HIS 5 HA 0.04 0.06 0.37 -0.75 4.63 4.34 2jrsA17 HIS 5 HB2 -0.28 0.03 -0.11 -0.04 3.26 2.87 2jrsA17 HIS 5 HB3 -0.24 0.01 0.02 -0.04 3.20 2.95 2jrsA17 HIS 5 HD2 0.00 0.02 0.06 -0.04 6.97 7.01 2jrsA17 HIS 5 HE1 -0.00 -0.00 -0.01 -0.04 7.75 7.69 2jrsA17 HIS 6 H -0.04 0.39 0.41 -0.55 8.41 8.62 2jrsA17 HIS 6 HA -0.06 0.04 0.40 -0.75 4.63 4.25 2jrsA17 HIS 6 HB2 0.10 0.03 0.23 -0.04 3.26 3.59 2jrsA17 HIS 6 HB3 0.02 -0.01 0.05 -0.04 3.20 3.22 2jrsA17 HIS 6 HD2 0.05 -0.00 0.06 -0.04 6.97 7.03 2jrsA17 HIS 6 HE1 -0.01 0.01 -0.01 -0.04 7.75 7.70 2jrsA17 HIS 7 H -0.19 0.34 0.27 -0.55 8.41 8.28 2jrsA17 HIS 7 HA -0.11 0.04 0.40 -0.75 4.63 4.20 2jrsA17 HIS 7 HB2 -0.06 -0.02 -0.06 -0.04 3.26 3.08 2jrsA17 HIS 7 HB3 -0.01 0.04 -0.03 -0.04 3.20 3.17 2jrsA17 HIS 7 HD2 0.00 -0.06 0.06 -0.04 6.97 6.93 2jrsA17 HIS 7 HE1 0.06 -0.01 0.05 -0.04 7.75 7.81 2jrsA17 HIS 8 H -0.29 0.26 0.19 -0.55 8.41 8.02 2jrsA17 HIS 8 HA 0.01 0.05 0.77 -0.75 4.63 4.70 2jrsA17 HIS 8 HB2 0.02 0.04 0.05 -0.04 3.26 3.33 2jrsA17 HIS 8 HB3 0.01 -0.00 0.06 -0.04 3.20 3.23 2jrsA17 HIS 8 HD2 0.03 0.03 0.01 -0.04 6.97 7.00 2jrsA17 HIS 8 HE1 0.05 -0.02 0.05 -0.04 7.75 7.78 2jrsA17 SER 9 H 0.07 0.11 0.11 -0.55 8.46 8.21 2jrsA17 SER 9 HA -0.06 0.13 0.42 -0.75 4.49 4.22 2jrsA17 SER 9 HB2 -0.01 0.05 0.05 -0.04 3.95 4.00 2jrsA17 SER 9 HB3 -0.01 -0.02 0.03 -0.04 3.93 3.89 2jrsA17 HIS 10 H -0.33 0.20 0.14 -0.55 8.41 7.87 2jrsA17 HIS 10 HA 0.03 0.14 0.72 -0.75 4.63 4.77 2jrsA17 HIS 10 HB2 0.02 -0.05 0.09 -0.04 3.26 3.29 2jrsA17 HIS 10 HB3 0.04 0.12 -0.19 -0.04 3.20 3.13 2jrsA17 HIS 10 HD2 0.01 0.33 -0.36 -0.04 6.97 6.91 2jrsA17 HIS 10 HE1 -0.02 0.01 -0.05 -0.04 7.75 7.65 2jrsA17 MET 11 H 0.15 0.15 0.12 -0.55 8.47 8.34 2jrsA17 MET 11 HA 0.05 -0.01 0.47 -0.75 4.52 4.28 2jrsA17 MET 11 HB2 0.07 0.06 0.16 -0.04 2.15 2.39 2jrsA17 MET 11 HB3 0.05 -0.08 0.07 -0.04 2.03 2.03 2jrsA17 MET 11 HG2 0.05 0.02 0.11 -0.04 2.63 2.76 2jrsA17 MET 11 HG3 0.03 0.04 0.06 -0.04 2.56 2.65 2jrsA17 MET 11 HE3 0.02 0.02 -0.00 -0.04 2.10 2.10 2jrsA17 ALA 12 H 0.03 0.04 0.16 -0.55 8.40 8.08 2jrsA17 ALA 12 HA 0.09 0.25 0.77 -0.75 4.34 4.70 2jrsA17 ALA 12 HB3 -0.01 0.02 -0.01 -0.04 1.41 1.37 2jrsA17 ALA 13 H 0.04 0.02 -0.16 -0.55 8.40 7.75 2jrsA17 ALA 13 HA 0.02 -0.02 0.29 -0.75 4.34 3.87 2jrsA17 ALA 13 HB3 0.02 0.07 0.10 -0.04 1.41 1.56 2jrsA17 ALA 14 H 0.01 -0.10 -0.05 -0.55 8.40 7.71 2jrsA17 ALA 14 HA 0.00 -0.10 0.36 -0.75 4.34 3.86 2jrsA17 ALA 14 HB3 0.00 0.07 0.02 -0.04 1.41 1.47 2jrsA17 MET 15 H -0.00 0.02 0.07 -0.55 8.47 8.01 2jrsA17 MET 15 HA -0.01 0.15 0.45 -0.75 4.52 4.36 2jrsA17 MET 15 HB2 -0.01 -0.03 0.02 -0.04 2.15 2.09 2jrsA17 MET 15 HB3 -0.01 0.06 -0.03 -0.04 2.03 2.00 2jrsA17 MET 15 HG2 -0.02 0.04 -0.01 -0.04 2.63 2.60 2jrsA17 MET 15 HG3 -0.02 0.07 -0.04 -0.04 2.56 2.53 2jrsA17 MET 15 HE3 -0.01 0.02 0.01 -0.04 2.10 2.08 2jrsA17 ALA 16 H -0.01 0.15 0.11 -0.55 8.40 8.11 2jrsA17 ALA 16 HA -0.00 0.13 0.68 -0.75 4.34 4.39 2jrsA17 ALA 16 HB3 -0.00 0.03 0.08 -0.04 1.41 1.48 2jrsA17 ASN 17 H -0.00 0.22 0.13 -0.55 8.53 8.33 2jrsA17 ASN 17 HA -0.01 0.07 0.67 -0.75 4.76 4.75 2jrsA17 ASN 17 HB2 -0.00 0.04 0.05 -0.04 2.88 2.93 2jrsA17 ASN 17 HB3 -0.01 -0.06 0.06 -0.04 2.79 2.75 2jrsA17 ASN 17 HD21 -0.01 -0.02 -0.00 -0.04 7.03 6.96 2jrsA17 ASN 17 HD22 -0.01 0.00 -0.03 -0.04 7.74 7.67 2jrsA17 ASN 18 H -0.01 0.08 0.11 -0.55 8.53 8.17 2jrsA17 ASN 18 HA -0.00 -0.05 0.31 -0.75 4.76 4.26 2jrsA17 ASN 18 HB2 -0.00 -0.08 -0.11 -0.04 2.88 2.65 2jrsA17 ASN 18 HB3 -0.00 0.20 0.14 -0.04 2.79 3.08 2jrsA17 ASN 18 HD21 -0.00 0.08 0.15 -0.04 7.03 7.22 2jrsA17 ASN 18 HD22 -0.00 -0.08 0.08 -0.04 7.74 7.69 2jrsA17 LEU 19 H -0.01 -0.01 -0.04 -0.55 8.37 7.77 2jrsA17 LEU 19 HA -0.00 0.20 0.55 -0.75 4.35 4.35 2jrsA17 LEU 19 HB2 -0.01 0.10 -0.03 -0.04 1.64 1.67 2jrsA17 LEU 19 HB3 -0.01 -0.08 0.04 -0.04 1.64 1.55 2jrsA17 LEU 19 HG -0.00 0.03 0.04 -0.04 1.64 1.67 2jrsA17 LEU 19 HD13 -0.01 0.00 0.00 -0.04 0.93 0.89 2jrsA17 LEU 19 HD23 -0.00 -0.01 -0.15 -0.04 0.89 0.68 2jrsA17 GLN 20 H -0.00 -0.10 -0.07 -0.55 8.47 7.75 2jrsA17 GLN 20 HA -0.00 0.25 0.75 -0.75 4.36 4.60 2jrsA17 GLN 20 HB2 -0.00 -0.14 0.17 -0.04 2.15 2.14 2jrsA17 GLN 20 HB3 -0.00 0.06 0.03 -0.04 2.02 2.07 2jrsA17 GLN 20 HG2 -0.00 0.06 -0.00 -0.04 2.40 2.41 2jrsA17 GLN 20 HG3 -0.01 -0.09 0.02 -0.04 2.39 2.28 2jrsA17 GLN 20 HE21 -0.00 -0.01 -0.03 -0.04 6.97 6.90 2jrsA17 GLN 20 HE22 -0.00 0.05 -0.16 -0.04 7.69 7.54 2jrsA17 LYS 21 H -0.00 0.13 0.07 -0.55 8.42 8.06 2jrsA17 LYS 21 HA 0.00 0.11 0.50 -0.75 4.32 4.17 2jrsA17 LYS 21 HB2 0.00 -0.02 0.17 -0.04 1.87 1.98 2jrsA17 LYS 21 HB3 0.00 0.05 -0.03 -0.04 1.79 1.77 2jrsA17 LYS 21 HG2 0.00 0.05 0.00 -0.04 1.46 1.47 2jrsA17 LYS 21 HG3 -0.00 -0.04 0.06 -0.04 1.46 1.43 2jrsA17 LYS 21 HD2 0.00 0.01 0.01 -0.04 1.69 1.67 2jrsA17 LYS 21 HD3 0.00 -0.01 0.03 -0.04 1.68 1.66 2jrsA17 LYS 21 HE2 0.00 0.00 -0.03 -0.04 2.99 2.92 2jrsA17 LYS 21 HE3 0.00 0.02 -0.02 -0.04 2.99 2.94 2jrsA17 GLY 22 H 0.00 0.27 0.16 -0.55 8.43 8.32 2jrsA17 GLY 22 HA2 -0.00 -0.04 0.32 -0.51 4.01 3.79 2jrsA17 GLY 22 HA3 0.00 0.03 0.36 -0.51 4.01 3.89 2jrsA17 SER 23 H 0.00 0.27 0.26 -0.55 8.46 8.45 2jrsA17 SER 23 HA 0.01 0.07 0.80 -0.75 4.49 4.62 2jrsA17 SER 23 HB2 0.01 0.01 -0.01 -0.04 3.95 3.91 2jrsA17 SER 23 HB3 0.00 0.01 -0.20 -0.04 3.93 3.70 2jrsA17 ALA 24 H 0.01 0.11 -0.04 -0.55 8.40 7.93 2jrsA17 ALA 24 HA 0.01 0.18 0.55 -0.75 4.34 4.34 2jrsA17 ALA 24 HB3 0.01 -0.01 -0.05 -0.04 1.41 1.31 2jrsA17 GLY 25 H 0.01 0.03 0.07 -0.55 8.43 8.00 2jrsA17 GLY 25 HA2 0.02 -0.04 0.34 -0.51 4.01 3.81 2jrsA17 GLY 25 HA3 0.02 0.12 0.46 -0.51 4.01 4.11 2jrsA17 PRO 26 HA 0.07 0.04 0.30 -0.51 4.44 4.35 2jrsA17 PRO 26 HB2 0.06 -0.01 -0.03 -0.04 2.28 2.26 2jrsA17 PRO 26 HB3 0.05 -0.03 0.14 -0.04 2.02 2.14 2jrsA17 PRO 26 HG2 0.03 0.03 0.14 -0.04 2.03 2.19 2jrsA17 PRO 26 HG3 0.03 -0.02 0.09 -0.04 2.03 2.09 2jrsA17 PRO 26 HD2 0.02 0.23 0.34 -0.04 3.68 4.23 2jrsA17 PRO 26 HD3 0.03 0.04 0.20 -0.04 3.65 3.87 2jrsA17 MET 27 H 0.12 0.27 0.04 -0.55 8.47 8.36 2jrsA17 MET 27 HA 0.07 0.15 0.62 -0.75 4.52 4.61 2jrsA17 MET 27 HB2 0.02 -0.05 0.01 -0.04 2.15 2.09 2jrsA17 MET 27 HB3 0.02 0.05 0.20 -0.04 2.03 2.26 2jrsA17 MET 27 HG2 -0.02 -0.03 -0.08 -0.04 2.63 2.46 2jrsA17 MET 27 HG3 0.05 0.00 -0.33 -0.04 2.56 2.24 2jrsA17 MET 27 HE3 0.06 0.01 -0.01 -0.04 2.10 2.12 2jrsA17 ARG 28 H 0.11 0.20 0.19 -0.55 8.46 8.41 2jrsA17 ARG 28 HA 0.21 0.28 1.08 -0.75 4.34 5.15 2jrsA17 ARG 28 HB2 0.09 0.02 0.01 -0.04 1.90 1.97 2jrsA17 ARG 28 HB3 0.12 -0.02 0.16 -0.04 1.80 2.02 2jrsA17 ARG 28 HG2 0.29 0.03 -0.24 -0.04 1.67 1.70 2jrsA17 ARG 28 HG3 0.12 -0.03 -0.28 -0.04 1.67 1.44 2jrsA17 ARG 28 HD2 -0.02 0.00 -0.06 -0.04 3.22 3.10 2jrsA17 ARG 28 HD3 -0.01 -0.03 -0.12 -0.04 3.22 3.02 2jrsA17 LEU 29 H 0.28 0.69 0.38 -0.55 8.37 9.18 2jrsA17 LEU 29 HA 0.18 0.11 0.91 -0.75 4.35 4.80 2jrsA17 LEU 29 HB2 0.25 -0.03 0.06 -0.04 1.64 1.88 2jrsA17 LEU 29 HB3 0.10 0.07 -0.03 -0.04 1.64 1.73 2jrsA17 LEU 29 HG 0.01 -0.00 -0.16 -0.04 1.64 1.45 2jrsA17 LEU 29 HD13 -0.20 0.03 -0.09 -0.04 0.93 0.63 2jrsA17 LEU 29 HD23 0.04 0.01 -0.22 -0.04 0.89 0.68 2jrsA17 TYR 30 H 0.18 0.70 0.37 -0.55 8.29 8.99 2jrsA17 TYR 30 HA -0.35 0.16 1.04 -0.75 4.56 4.65 2jrsA17 TYR 30 HB2 -0.16 -0.06 -0.04 -0.04 3.06 2.76 2jrsA17 TYR 30 HB3 -0.07 0.20 0.07 -0.04 2.98 3.13 2jrsA17 TYR 30 HD2 -0.79 -0.02 -0.11 -0.04 7.15 6.18 2jrsA17 TYR 30 HE2 -0.08 0.00 -0.09 -0.04 6.85 6.64 2jrsA17 VAL 31 H -0.63 0.73 0.35 -0.55 8.24 8.13 2jrsA17 VAL 31 HA -0.30 0.39 0.99 -0.75 4.13 4.45 2jrsA17 VAL 31 HB -0.20 -0.06 0.13 -0.04 2.12 1.94 2jrsA17 VAL 31 HG13 -0.01 -0.02 -0.18 -0.04 0.97 0.72 2jrsA17 VAL 31 HG23 -0.05 -0.00 -0.26 -0.04 0.95 0.59 2jrsA17 GLY 32 H -0.40 0.66 0.18 -0.55 8.43 8.32 2jrsA17 GLY 32 HA2 -0.15 0.11 1.19 -0.51 4.01 4.65 2jrsA17 GLY 32 HA3 -0.19 0.01 0.38 -0.51 4.01 3.71 2jrsA17 SER 33 H -0.02 0.11 0.24 -0.55 8.46 8.24 2jrsA17 SER 33 HA 0.05 0.09 0.41 -0.75 4.49 4.29 2jrsA17 SER 33 HB2 0.04 0.16 0.27 -0.04 3.95 4.38 2jrsA17 SER 33 HB3 0.02 0.13 0.12 -0.04 3.93 4.16 2jrsA17 LEU 34 H 0.03 0.47 0.36 -0.55 8.37 8.69 2jrsA17 LEU 34 HA 0.03 0.17 0.41 -0.75 4.35 4.21 2jrsA17 LEU 34 HB2 0.01 -0.08 -0.00 -0.04 1.64 1.52 2jrsA17 LEU 34 HB3 -0.04 -0.13 -0.01 -0.04 1.64 1.42 2jrsA17 LEU 34 HG -0.03 0.04 0.01 -0.04 1.64 1.62 2jrsA17 LEU 34 HD13 -0.05 -0.03 -0.18 -0.04 0.93 0.63 2jrsA17 LEU 34 HD23 0.01 0.02 -0.16 -0.04 0.89 0.72 2jrsA17 HIS 35 H -0.15 0.08 -0.03 -0.55 8.41 7.75 2jrsA17 HIS 35 HA 0.09 0.24 0.78 -0.75 4.63 4.98 2jrsA17 HIS 35 HB2 0.07 0.01 0.08 -0.04 3.26 3.38 2jrsA17 HIS 35 HB3 0.05 0.15 -0.17 -0.04 3.20 3.18 2jrsA17 HIS 35 HD2 0.02 0.10 -0.06 -0.04 6.97 6.99 2jrsA17 HIS 35 HE1 0.03 -0.02 0.08 -0.04 7.75 7.79 2jrsA17 PHE 36 H 0.16 0.21 -0.06 -0.55 8.34 8.09 2jrsA17 PHE 36 HA -0.00 -0.04 0.32 -0.75 4.62 4.15 2jrsA17 PHE 36 HB2 0.04 0.08 -0.02 -0.04 3.15 3.21 2jrsA17 PHE 36 HB3 0.07 0.15 -0.30 -0.04 3.06 2.94 2jrsA17 PHE 36 HD2 0.02 -0.02 0.06 -0.04 7.28 7.30 2jrsA17 PHE 36 HE2 0.01 -0.02 0.03 -0.04 7.38 7.36 2jrsA17 PHE 36 HZ 0.01 0.01 0.03 -0.04 7.32 7.32 2jrsA17 ASN 37 H -0.16 0.02 -0.88 -0.55 8.53 6.97 2jrsA17 ASN 37 HA -0.24 0.14 0.79 -0.75 4.76 4.70 2jrsA17 ASN 37 HB2 -0.03 0.08 -0.12 -0.04 2.88 2.77 2jrsA17 ASN 37 HB3 -0.19 0.04 0.16 -0.04 2.79 2.76 2jrsA17 ASN 37 HD21 -0.09 -0.03 0.20 -0.04 7.03 7.07 2jrsA17 ASN 37 HD22 -0.04 -0.03 0.05 -0.04 7.74 7.68 2jrsA17 ILE 38 H -0.14 0.20 -0.13 -0.55 8.25 7.63 2jrsA17 ILE 38 HA -0.08 0.17 0.83 -0.75 4.18 4.35 2jrsA17 ILE 38 HB -0.07 -0.04 -0.03 -0.04 1.89 1.71 2jrsA17 ILE 38 HG12 -0.18 -0.23 -0.46 -0.04 1.49 0.58 2jrsA17 ILE 38 HG13 -0.08 0.01 -0.11 -0.04 1.21 0.99 2jrsA17 ILE 38 HG23 -0.02 0.02 -0.16 -0.04 0.93 0.73 2jrsA17 ILE 38 HD13 -0.13 0.14 -0.12 -0.04 0.88 0.73 2jrsA17 THR 39 H -0.04 0.17 0.11 -0.55 8.28 7.97 2jrsA17 THR 39 HA -0.05 0.26 0.83 -0.75 4.39 4.68 2jrsA17 THR 39 HB -0.03 -0.01 0.12 -0.04 4.32 4.35 2jrsA17 THR 39 HG23 -0.06 0.06 -0.11 -0.04 1.22 1.07 2jrsA17 GLU 40 H -0.03 0.26 0.13 -0.55 8.60 8.41 2jrsA17 GLU 40 HA -0.03 0.09 0.44 -0.75 4.29 4.04 2jrsA17 GLU 40 HB2 -0.03 0.02 0.09 -0.04 2.09 2.13 2jrsA17 GLU 40 HB3 -0.03 0.06 0.02 -0.04 1.99 1.99 2jrsA17 GLU 40 HG2 -0.05 -0.02 -0.01 -0.04 2.34 2.22 2jrsA17 GLU 40 HG3 -0.04 -0.02 0.06 -0.04 2.34 2.30 2jrsA17 ASP 41 H -0.02 0.06 -0.28 -0.55 8.40 7.61 2jrsA17 ASP 41 HA 0.00 0.13 0.35 -0.75 4.63 4.35 2jrsA17 ASP 41 HB2 -0.01 -0.02 0.00 -0.04 2.71 2.64 2jrsA17 ASP 41 HB3 -0.00 0.10 0.01 -0.04 2.70 2.76 2jrsA17 MET 42 H 0.01 0.04 -0.28 -0.55 8.47 7.69 2jrsA17 MET 42 HA 0.03 0.12 0.39 -0.75 4.52 4.31 2jrsA17 MET 42 HB2 0.02 0.04 0.16 -0.04 2.15 2.34 2jrsA17 MET 42 HB3 0.04 0.08 0.02 -0.04 2.03 2.12 2jrsA17 MET 42 HG2 0.01 0.10 0.03 -0.04 2.63 2.73 2jrsA17 MET 42 HG3 -0.01 -0.12 0.08 -0.04 2.56 2.46 2jrsA17 MET 42 HE3 -0.04 0.05 -0.02 -0.04 2.10 2.06 2jrsA17 LEU 43 H 0.05 0.36 -0.10 -0.55 8.37 8.13 2jrsA17 LEU 43 HA 0.30 0.08 0.32 -0.75 4.35 4.30 2jrsA17 LEU 43 HB2 0.01 0.00 0.08 -0.04 1.64 1.70 2jrsA17 LEU 43 HB3 0.03 0.02 -0.06 -0.04 1.64 1.59 2jrsA17 LEU 43 HG 0.04 0.06 -0.04 -0.04 1.64 1.66 2jrsA17 LEU 43 HD13 -0.06 -0.02 -0.19 -0.04 0.93 0.62 2jrsA17 LEU 43 HD23 0.14 0.01 -0.10 -0.04 0.89 0.90 2jrsA17 ARG 44 H 0.05 0.60 -0.12 -0.55 8.46 8.43 2jrsA17 ARG 44 HA 0.06 -0.03 0.30 -0.75 4.34 3.93 2jrsA17 ARG 44 HB2 -0.00 0.15 0.13 -0.04 1.90 2.13 2jrsA17 ARG 44 HB3 0.02 0.03 0.07 -0.04 1.80 1.88 2jrsA17 ARG 44 HG2 0.02 -0.01 -0.04 -0.04 1.67 1.59 2jrsA17 ARG 44 HG3 -0.03 -0.05 0.01 -0.04 1.67 1.56 2jrsA17 ARG 44 HD2 -0.00 0.01 -0.05 -0.04 3.22 3.13 2jrsA17 ARG 44 HD3 -0.01 0.05 -0.03 -0.04 3.22 3.18 2jrsA17 GLY 45 H 0.06 0.46 -0.27 -0.55 8.43 8.12 2jrsA17 GLY 45 HA2 0.04 -0.01 0.35 -0.51 4.01 3.88 2jrsA17 GLY 45 HA3 0.03 0.06 0.30 -0.51 4.01 3.89 2jrsA17 ILE 46 H 0.09 0.35 -0.33 -0.55 8.25 7.81 2jrsA17 ILE 46 HA -0.06 0.08 0.63 -0.75 4.18 4.07 2jrsA17 ILE 46 HB -0.06 0.04 0.13 -0.04 1.89 1.97 2jrsA17 ILE 46 HG12 -0.04 -0.03 -0.02 -0.04 1.49 1.37 2jrsA17 ILE 46 HG13 0.04 0.23 0.05 -0.04 1.21 1.48 2jrsA17 ILE 46 HG23 -0.44 -0.02 -0.10 -0.04 0.93 0.34 2jrsA17 ILE 46 HD13 0.09 -0.04 -0.08 -0.04 0.88 0.80 2jrsA17 PHE 47 H 0.31 0.57 0.04 -0.55 8.34 8.71 2jrsA17 PHE 47 HA 0.40 0.08 0.45 -0.75 4.62 4.79 2jrsA17 PHE 47 HB2 0.09 0.03 0.01 -0.04 3.15 3.24 2jrsA17 PHE 47 HB3 0.54 -0.04 -0.04 -0.04 3.06 3.47 2jrsA17 PHE 47 HD2 0.16 0.15 -0.00 -0.04 7.28 7.55 2jrsA17 PHE 47 HE2 0.02 -0.02 -0.12 -0.04 7.38 7.22 2jrsA17 PHE 47 HZ 0.02 0.00 -0.13 -0.04 7.32 7.17 2jrsA17 GLU 48 H 0.20 0.60 -0.01 -0.55 8.60 8.86 2jrsA17 GLU 48 HA 0.20 0.10 0.16 -0.75 4.29 3.99 2jrsA17 GLU 48 HB2 0.07 0.16 0.05 -0.04 2.09 2.33 2jrsA17 GLU 48 HB3 0.06 -0.06 -0.13 -0.04 1.99 1.82 2jrsA17 GLU 48 HG2 0.06 -0.29 0.10 -0.04 2.34 2.17 2jrsA17 GLU 48 HG3 0.06 0.11 0.10 -0.04 2.34 2.58 2jrsA17 PRO 49 HA -0.06 -0.01 0.32 -0.51 4.44 4.18 2jrsA17 PRO 49 HB2 -0.39 0.05 -0.07 -0.04 2.28 1.84 2jrsA17 PRO 49 HB3 -0.23 -0.03 0.02 -0.04 2.02 1.74 2jrsA17 PRO 49 HG2 -0.10 0.16 0.03 -0.04 2.03 2.08 2jrsA17 PRO 49 HG3 -0.07 -0.04 0.03 -0.04 2.03 1.91 2jrsA17 PRO 49 HD2 0.08 0.00 -0.82 -0.04 3.68 2.90 2jrsA17 PRO 49 HD3 0.03 0.09 -0.08 -0.04 3.65 3.64 2jrsA17 PHE 50 H 0.18 0.31 -0.50 -0.55 8.34 7.78 2jrsA17 PHE 50 HA 0.00 0.03 0.57 -0.75 4.62 4.47 2jrsA17 PHE 50 HB2 0.11 0.16 0.14 -0.04 3.15 3.51 2jrsA17 PHE 50 HB3 -0.03 -0.02 -0.08 -0.04 3.06 2.90 2jrsA17 PHE 50 HD2 -0.03 0.04 0.05 -0.04 7.28 7.29 2jrsA17 PHE 50 HE2 -0.18 0.02 -0.11 -0.04 7.38 7.07 2jrsA17 PHE 50 HZ -0.15 0.00 -0.08 -0.04 7.32 7.05 2jrsA17 GLY 51 H 0.39 0.52 0.03 -0.55 8.43 8.82 2jrsA17 GLY 51 HA2 0.16 0.08 0.67 -0.51 4.01 4.41 2jrsA17 GLY 51 HA3 0.26 -0.14 0.14 -0.51 4.01 3.75 2jrsA17 ARG 52 H 0.12 0.12 0.11 -0.55 8.46 8.25 2jrsA17 ARG 52 HA 0.08 0.05 0.38 -0.75 4.34 4.10 2jrsA17 ARG 52 HB2 0.06 0.02 0.14 -0.04 1.90 2.08 2jrsA17 ARG 52 HB3 0.05 -0.05 0.07 -0.04 1.80 1.83 2jrsA17 ARG 52 HG2 0.03 0.01 0.04 -0.04 1.67 1.71 2jrsA17 ARG 52 HG3 0.03 -0.01 0.00 -0.04 1.67 1.65 2jrsA17 ARG 52 HD2 0.01 0.06 -0.06 -0.04 3.22 3.19 2jrsA17 ARG 52 HD3 0.01 -0.02 -0.02 -0.04 3.22 3.15 2jrsA17 ILE 53 H 0.00 0.11 0.21 -0.55 8.25 8.02 2jrsA17 ILE 53 HA -0.22 0.10 0.67 -0.75 4.18 3.98 2jrsA17 ILE 53 HB -0.11 -0.04 0.07 -0.04 1.89 1.77 2jrsA17 ILE 53 HG12 -0.37 -0.07 -0.12 -0.04 1.49 0.89 2jrsA17 ILE 53 HG13 -0.96 0.04 -0.17 -0.04 1.21 0.08 2jrsA17 ILE 53 HG23 -0.22 0.02 -0.32 -0.04 0.93 0.36 2jrsA17 ILE 53 HD13 0.07 0.02 -0.07 -0.04 0.88 0.86 2jrsA17 GLU 54 H -0.10 0.66 0.35 -0.55 8.60 8.95 2jrsA17 GLU 54 HA -0.03 0.13 0.70 -0.75 4.29 4.33 2jrsA17 GLU 54 HB2 -0.03 -0.01 0.06 -0.04 2.09 2.07 2jrsA17 GLU 54 HB3 -0.01 -0.01 0.00 -0.04 1.99 1.93 2jrsA17 GLU 54 HG2 0.01 -0.02 -0.20 -0.04 2.34 2.08 2jrsA17 GLU 54 HG3 0.01 0.02 -0.13 -0.04 2.34 2.21 2jrsA17 SER 55 H -0.09 0.26 0.21 -0.55 8.46 8.30 2jrsA17 SER 55 HA -0.05 0.13 0.68 -0.75 4.49 4.49 2jrsA17 SER 55 HB2 -0.03 -0.04 -0.01 -0.04 3.95 3.82 2jrsA17 SER 55 HB3 -0.03 0.04 -0.02 -0.04 3.93 3.88 2jrsA17 ILE 56 H -0.06 0.20 0.17 -0.55 8.25 8.01 2jrsA17 ILE 56 HA -0.09 0.24 1.07 -0.75 4.18 4.65 2jrsA17 ILE 56 HB -0.06 -0.05 0.08 -0.04 1.89 1.82 2jrsA17 ILE 56 HG12 -0.20 0.05 -0.11 -0.04 1.49 1.19 2jrsA17 ILE 56 HG13 -0.12 -0.03 -0.23 -0.04 1.21 0.79 2jrsA17 ILE 56 HG23 -0.09 -0.01 -0.13 -0.04 0.93 0.66 2jrsA17 ILE 56 HD13 -0.08 -0.02 -0.02 -0.04 0.88 0.72 2jrsA17 GLN 57 H -0.01 0.72 0.28 -0.55 8.47 8.91 2jrsA17 GLN 57 HA -0.01 0.13 0.93 -0.75 4.36 4.65 2jrsA17 GLN 57 HB2 0.01 0.03 -0.12 -0.04 2.15 2.03 2jrsA17 GLN 57 HB3 0.09 -0.02 0.17 -0.04 2.02 2.22 2jrsA17 GLN 57 HG2 0.02 -0.00 -0.04 -0.04 2.40 2.34 2jrsA17 GLN 57 HG3 0.05 -0.02 -0.25 -0.04 2.39 2.13 2jrsA17 GLN 57 HE21 -0.02 0.25 0.04 -0.04 6.97 7.20 2jrsA17 GLN 57 HE22 -0.02 -0.06 0.10 -0.04 7.69 7.68 2jrsA17 LEU 58 H -0.03 0.16 0.12 -0.55 8.37 8.07 2jrsA17 LEU 58 HA -0.08 0.16 1.00 -0.75 4.35 4.67 2jrsA17 LEU 58 HB2 -0.05 -0.01 0.01 -0.04 1.64 1.55 2jrsA17 LEU 58 HB3 -0.08 0.03 -0.03 -0.04 1.64 1.52 2jrsA17 LEU 58 HG -0.07 0.03 -0.19 -0.04 1.64 1.37 2jrsA17 LEU 58 HD13 -0.05 -0.04 -0.19 -0.04 0.93 0.61 2jrsA17 LEU 58 HD23 -0.06 0.01 -0.19 -0.04 0.89 0.62 2jrsA17 MET 59 H -0.23 0.53 0.33 -0.55 8.47 8.55 2jrsA17 MET 59 HA -0.12 0.13 0.81 -0.75 4.52 4.59 2jrsA17 MET 59 HB2 -0.91 0.03 0.29 -0.04 2.15 1.53 2jrsA17 MET 59 HB3 -0.35 -0.00 0.03 -0.04 2.03 1.66 2jrsA17 MET 59 HG2 -0.28 0.02 -0.05 -0.04 2.63 2.27 2jrsA17 MET 59 HG3 -0.60 0.01 -0.02 -0.04 2.56 1.90 2jrsA17 MET 59 HE3 0.12 0.00 -0.07 -0.04 2.10 2.11 2jrsA17 MET 60 H -0.05 0.31 0.24 -0.55 8.47 8.43 2jrsA17 MET 60 HA 0.00 0.28 0.70 -0.75 4.52 4.75 2jrsA17 MET 60 HB2 0.03 -0.02 -0.25 -0.04 2.15 1.87 2jrsA17 MET 60 HB3 -0.00 0.00 -0.28 -0.04 2.03 1.71 2jrsA17 MET 60 HG2 -0.03 0.07 -0.11 -0.04 2.63 2.53 2jrsA17 MET 60 HG3 -0.00 -0.02 -0.12 -0.04 2.56 2.38 2jrsA17 MET 60 HE3 -0.02 0.01 -0.02 -0.04 2.10 2.03 2jrsA17 ASP 61 H 0.03 0.57 0.02 -0.55 8.40 8.47 2jrsA17 ASP 61 HA 0.01 0.22 1.00 -0.75 4.63 5.11 2jrsA17 ASP 61 HB2 0.02 0.17 0.02 -0.04 2.71 2.88 2jrsA17 ASP 61 HB3 0.02 -0.14 0.26 -0.04 2.70 2.80 2jrsA17 SER 62 H 0.01 0.25 0.11 -0.55 8.46 8.29 2jrsA17 SER 62 HA 0.03 0.12 0.30 -0.75 4.49 4.18 2jrsA17 SER 62 HB2 0.01 0.01 0.06 -0.04 3.95 4.00 2jrsA17 SER 62 HB3 0.01 0.01 0.06 -0.04 3.93 3.97 2jrsA17 GLU 63 H 0.02 -0.07 -0.27 -0.55 8.60 7.73 2jrsA17 GLU 63 HA 0.01 0.17 0.55 -0.75 4.29 4.27 2jrsA17 GLU 63 HB2 0.01 -0.19 0.14 -0.04 2.09 2.02 2jrsA17 GLU 63 HB3 0.01 0.10 0.03 -0.04 1.99 2.09 2jrsA17 GLU 63 HG2 0.01 -0.11 0.06 -0.04 2.34 2.26 2jrsA17 GLU 63 HG3 0.01 0.06 0.03 -0.04 2.34 2.40 2jrsA17 THR 64 H 0.01 -0.13 0.06 -0.55 8.28 7.68 2jrsA17 THR 64 HA 0.00 0.18 0.41 -0.75 4.39 4.23 2jrsA17 THR 64 HB 0.00 0.15 -0.07 -0.04 4.32 4.36 2jrsA17 THR 64 HG23 0.01 -0.02 -0.14 -0.04 1.22 1.02 2jrsA17 GLY 65 H 0.02 -0.14 0.13 -0.55 8.43 7.89 2jrsA17 GLY 65 HA2 0.02 0.22 0.78 -0.51 4.01 4.52 2jrsA17 GLY 65 HA3 0.02 -0.04 0.37 -0.51 4.01 3.85 2jrsA17 ARG 66 H 0.03 0.34 0.16 -0.55 8.46 8.43 2jrsA17 ARG 66 HA 0.07 0.08 0.27 -0.75 4.34 4.01 2jrsA17 ARG 66 HB2 -0.01 0.29 -0.19 -0.04 1.90 1.95 2jrsA17 ARG 66 HB3 0.03 -0.13 0.13 -0.04 1.80 1.79 2jrsA17 ARG 66 HG2 0.01 0.01 -0.09 -0.04 1.67 1.57 2jrsA17 ARG 66 HG3 -0.01 -0.10 -0.51 -0.04 1.67 1.01 2jrsA17 ARG 66 HD2 -0.08 0.01 -0.09 -0.04 3.22 3.02 2jrsA17 ARG 66 HD3 -0.09 0.08 -0.17 -0.04 3.22 3.00 2jrsA17 SER 67 H 0.23 0.15 0.13 -0.55 8.46 8.42 2jrsA17 SER 67 HA 0.05 0.06 0.66 -0.75 4.49 4.51 2jrsA17 SER 67 HB2 0.33 0.01 0.22 -0.04 3.95 4.48 2jrsA17 SER 67 HB3 0.09 -0.05 0.05 -0.04 3.93 3.97 2jrsA17 LYS 68 H 0.01 0.38 0.39 -0.55 8.42 8.65 2jrsA17 LYS 68 HA 0.09 0.14 0.37 -0.75 4.32 4.17 2jrsA17 LYS 68 HB2 -0.06 -0.04 0.14 -0.04 1.87 1.87 2jrsA17 LYS 68 HB3 0.29 0.00 0.01 -0.04 1.79 2.05 2jrsA17 LYS 68 HG2 0.11 0.07 0.01 -0.04 1.46 1.60 2jrsA17 LYS 68 HG3 0.05 0.03 -0.04 -0.04 1.46 1.45 2jrsA17 LYS 68 HD2 0.08 -0.07 -0.07 -0.04 1.69 1.60 2jrsA17 LYS 68 HD3 0.35 0.02 -0.02 -0.04 1.68 1.98 2jrsA17 LYS 68 HE2 0.13 -0.01 -0.04 -0.04 2.99 3.03 2jrsA17 LYS 68 HE3 0.10 0.04 -0.02 -0.04 2.99 3.07 2jrsA17 GLY 69 H 0.00 0.12 -0.00 -0.55 8.43 8.00 2jrsA17 GLY 69 HA2 0.05 -0.14 0.12 -0.51 4.01 3.54 2jrsA17 GLY 69 HA3 0.11 0.41 0.80 -0.51 4.01 4.82 2jrsA17 TYR 70 H -0.06 0.09 0.14 -0.55 8.29 7.91 2jrsA17 TYR 70 HA -0.17 0.32 1.17 -0.75 4.56 5.13 2jrsA17 TYR 70 HB2 -0.13 0.05 0.03 -0.04 3.06 2.97 2jrsA17 TYR 70 HB3 0.01 0.05 -0.07 -0.04 2.98 2.94 2jrsA17 TYR 70 HD2 0.14 0.03 -0.20 -0.04 7.15 7.08 2jrsA17 TYR 70 HE2 0.18 0.02 -0.06 -0.04 6.85 6.95 2jrsA17 GLY 71 H -0.27 0.74 0.38 -0.55 8.43 8.73 2jrsA17 GLY 71 HA2 -0.08 0.15 0.95 -0.51 4.01 4.52 2jrsA17 GLY 71 HA3 -0.12 -0.06 0.35 -0.51 4.01 3.67 2jrsA17 PHE 72 H 0.18 0.70 0.39 -0.55 8.34 9.06 2jrsA17 PHE 72 HA 0.03 0.31 1.13 -0.75 4.62 5.34 2jrsA17 PHE 72 HB2 0.03 -0.03 0.12 -0.04 3.15 3.23 2jrsA17 PHE 72 HB3 0.05 0.03 -0.03 -0.04 3.06 3.07 2jrsA17 PHE 72 HD2 0.13 0.02 -0.13 -0.04 7.28 7.26 2jrsA17 PHE 72 HE2 0.20 -0.00 -0.10 -0.04 7.38 7.43 2jrsA17 PHE 72 HZ 0.06 0.02 -0.09 -0.04 7.32 7.26 2jrsA17 ILE 73 H 0.07 0.79 0.33 -0.55 8.25 8.89 2jrsA17 ILE 73 HA -0.14 0.14 1.09 -0.75 4.18 4.52 2jrsA17 ILE 73 HB -0.30 0.01 0.08 -0.04 1.89 1.64 2jrsA17 ILE 73 HG12 -0.26 -0.04 -0.15 -0.04 1.49 1.00 2jrsA17 ILE 73 HG13 -0.24 -0.03 -0.45 -0.04 1.21 0.45 2jrsA17 ILE 73 HG23 -0.83 -0.00 -0.21 -0.04 0.93 -0.16 2jrsA17 ILE 73 HD13 -0.72 0.00 -0.16 -0.04 0.88 -0.03 2jrsA17 THR 74 H -0.15 0.62 0.32 -0.55 8.28 8.52 2jrsA17 THR 74 HA 0.07 0.19 0.86 -0.75 4.39 4.75 2jrsA17 THR 74 HB -0.05 -0.14 0.24 -0.04 4.32 4.33 2jrsA17 THR 74 HG23 0.02 0.02 -0.22 -0.04 1.22 1.00 2jrsA17 PHE 75 H 0.33 0.80 0.32 -0.55 8.34 9.24 2jrsA17 PHE 75 HA 0.02 0.11 0.79 -0.75 4.62 4.79 2jrsA17 PHE 75 HB2 0.03 0.15 0.21 -0.04 3.15 3.50 2jrsA17 PHE 75 HB3 0.04 -0.17 0.02 -0.04 3.06 2.91 2jrsA17 PHE 75 HD2 0.05 0.24 0.01 -0.04 7.28 7.53 2jrsA17 PHE 75 HE2 0.08 0.02 -0.05 -0.04 7.38 7.39 2jrsA17 PHE 75 HZ -0.20 -0.01 -0.10 -0.04 7.32 6.97 2jrsA17 SER 76 H 0.14 0.68 0.22 -0.55 8.46 8.95 2jrsA17 SER 76 HA 0.07 0.10 0.62 -0.75 4.49 4.53 2jrsA17 SER 76 HB2 0.05 0.04 0.08 -0.04 3.95 4.07 2jrsA17 SER 76 HB3 0.08 -0.02 0.10 -0.04 3.93 4.04 2jrsA17 ASP 77 H 0.19 0.06 -0.17 -0.55 8.40 7.93 2jrsA17 ASP 77 HA 0.06 0.22 0.83 -0.75 4.63 4.98 2jrsA17 ASP 77 HB2 0.08 0.06 0.00 -0.04 2.71 2.82 2jrsA17 ASP 77 HB3 0.08 -0.01 -0.05 -0.04 2.70 2.69 2jrsA17 SER 78 H 0.02 0.08 0.17 -0.55 8.46 8.19 2jrsA17 SER 78 HA -0.00 0.22 0.80 -0.75 4.49 4.76 2jrsA17 SER 78 HB2 -0.00 0.00 -0.01 -0.04 3.95 3.90 2jrsA17 SER 78 HB3 0.02 0.46 0.07 -0.04 3.93 4.44 2jrsA17 GLU 79 H -0.00 0.13 0.17 -0.55 8.60 8.36 2jrsA17 GLU 79 HA -0.03 0.13 0.38 -0.75 4.29 4.02 2jrsA17 GLU 79 HB2 0.00 -0.01 0.15 -0.04 2.09 2.19 2jrsA17 GLU 79 HB3 -0.00 0.08 0.04 -0.04 1.99 2.07 2jrsA17 GLU 79 HG2 -0.01 0.04 0.05 -0.04 2.34 2.38 2jrsA17 GLU 79 HG3 -0.00 -0.05 0.10 -0.04 2.34 2.34 2jrsA17 CYS 80 H 0.00 0.06 -0.14 -0.55 8.50 7.88 2jrsA17 CYS 80 HA 0.05 0.12 0.45 -0.75 4.58 4.46 2jrsA17 CYS 80 HB2 0.05 -0.12 -0.15 -0.04 2.97 2.72 2jrsA17 CYS 80 HB3 0.13 0.20 -0.10 -0.04 2.97 3.17 2jrsA17 ALA 81 H -0.11 0.05 -0.74 -0.55 8.40 7.05 2jrsA17 ALA 81 HA -0.59 0.08 0.44 -0.75 4.34 3.51 2jrsA17 ALA 81 HB3 -0.42 0.08 0.03 -0.04 1.41 1.05 2jrsA17 LYS 82 H -0.11 0.35 -0.14 -0.55 8.42 7.97 2jrsA17 LYS 82 HA -0.08 0.03 0.48 -0.75 4.32 3.99 2jrsA17 LYS 82 HB2 -0.05 0.08 0.26 -0.04 1.87 2.12 2jrsA17 LYS 82 HB3 -0.04 0.01 -0.02 -0.04 1.79 1.70 2jrsA17 LYS 82 HG2 -0.04 -0.01 0.02 -0.04 1.46 1.39 2jrsA17 LYS 82 HG3 -0.06 -0.01 0.06 -0.04 1.46 1.41 2jrsA17 LYS 82 HD2 -0.06 0.02 -0.04 -0.04 1.69 1.57 2jrsA17 LYS 82 HD3 -0.04 -0.07 -0.11 -0.04 1.68 1.42 2jrsA17 LYS 82 HE2 -0.05 -0.01 -0.02 -0.04 2.99 2.87 2jrsA17 LYS 82 HE3 -0.08 0.01 -0.02 -0.04 2.99 2.86 2jrsA17 LYS 83 H -0.07 0.42 -0.18 -0.55 8.42 8.05 2jrsA17 LYS 83 HA -0.04 0.04 0.41 -0.75 4.32 3.98 2jrsA17 LYS 83 HB2 0.04 -0.02 0.08 -0.04 1.87 1.94 2jrsA17 LYS 83 HB3 0.12 0.13 0.09 -0.04 1.79 2.09 2jrsA17 LYS 83 HG2 0.29 0.02 -0.17 -0.04 1.46 1.55 2jrsA17 LYS 83 HG3 0.07 -0.02 0.01 -0.04 1.46 1.48 2jrsA17 LYS 83 HD2 0.10 0.01 -0.03 -0.04 1.69 1.73 2jrsA17 LYS 83 HD3 0.07 -0.03 -0.01 -0.04 1.68 1.67 2jrsA17 LYS 83 HE2 0.43 0.04 -0.05 -0.04 2.99 3.36 2jrsA17 LYS 83 HE3 0.06 0.01 -0.03 -0.04 2.99 2.99 2jrsA17 ALA 84 H -0.39 0.44 -0.23 -0.55 8.40 7.68 2jrsA17 ALA 84 HA -1.90 0.03 0.37 -0.75 4.34 2.10 2jrsA17 ALA 84 HB3 -0.63 0.03 0.09 -0.04 1.41 0.86 2jrsA17 LEU 85 H -0.23 0.54 -0.37 -0.55 8.37 7.76 2jrsA17 LEU 85 HA -0.02 -0.01 0.36 -0.75 4.35 3.93 2jrsA17 LEU 85 HB2 -0.05 0.02 0.05 -0.04 1.64 1.62 2jrsA17 LEU 85 HB3 -0.05 0.15 0.21 -0.04 1.64 1.91 2jrsA17 LEU 85 HG 0.06 -0.03 -0.29 -0.04 1.64 1.34 2jrsA17 LEU 85 HD13 0.13 -0.08 -0.03 -0.04 0.93 0.91 2jrsA17 LEU 85 HD23 0.05 0.00 -0.21 -0.04 0.89 0.70 2jrsA17 GLU 86 H -0.07 0.54 0.04 -0.55 8.60 8.57 2jrsA17 GLU 86 HA 0.00 0.05 0.29 -0.75 4.29 3.88 2jrsA17 GLU 86 HB2 0.00 -0.02 0.10 -0.04 2.09 2.13 2jrsA17 GLU 86 HB3 -0.01 -0.04 0.12 -0.04 1.99 2.02 2jrsA17 GLU 86 HG2 -0.04 0.14 0.19 -0.04 2.34 2.58 2jrsA17 GLU 86 HG3 -0.01 0.06 -0.13 -0.04 2.34 2.22 2jrsA17 GLN 87 H -0.11 0.36 -0.57 -0.55 8.47 7.61 2jrsA17 GLN 87 HA 0.02 0.06 0.58 -0.75 4.36 4.26 2jrsA17 GLN 87 HB2 0.06 0.00 0.03 -0.04 2.15 2.20 2jrsA17 GLN 87 HB3 -0.09 0.03 0.06 -0.04 2.02 1.98 2jrsA17 GLN 87 HG2 0.31 -0.04 -0.07 -0.04 2.40 2.56 2jrsA17 GLN 87 HG3 0.07 -0.02 -0.14 -0.04 2.39 2.27 2jrsA17 GLN 87 HE21 0.14 -0.01 -0.05 -0.04 6.97 7.02 2jrsA17 GLN 87 HE22 0.05 -0.04 -0.02 -0.04 7.69 7.64 2jrsA17 LEU 88 H -0.10 0.41 -0.07 -0.55 8.37 8.07 2jrsA17 LEU 88 HA -0.00 0.07 0.45 -0.75 4.35 4.11 2jrsA17 LEU 88 HB2 -0.09 0.13 0.11 -0.04 1.64 1.75 2jrsA17 LEU 88 HB3 -0.12 -0.12 0.10 -0.04 1.64 1.46 2jrsA17 LEU 88 HG -0.33 0.08 0.07 -0.04 1.64 1.42 2jrsA17 LEU 88 HD13 -0.73 -0.02 -0.06 -0.04 0.93 0.08 2jrsA17 LEU 88 HD23 -0.29 -0.00 -0.12 -0.04 0.89 0.44 2jrsA17 ASN 89 H 0.01 0.39 -0.07 -0.55 8.53 8.32 2jrsA17 ASN 89 HA 0.06 0.06 0.73 -0.75 4.76 4.86 2jrsA17 ASN 89 HB2 0.05 -0.05 0.22 -0.04 2.88 3.05 2jrsA17 ASN 89 HB3 0.05 0.14 0.32 -0.04 2.79 3.26 2jrsA17 ASN 89 HD21 0.02 0.18 0.03 -0.04 7.03 7.23 2jrsA17 ASN 89 HD22 0.04 -0.05 -0.06 -0.04 7.74 7.63 2jrsA17 GLY 90 H 0.09 0.59 0.61 -0.55 8.43 9.17 2jrsA17 GLY 90 HA2 0.05 -0.06 0.32 -0.51 4.01 3.81 2jrsA17 GLY 90 HA3 0.06 0.15 0.59 -0.51 4.01 4.29 2jrsA17 PHE 91 H 0.19 0.58 0.18 -0.55 8.34 8.74 2jrsA17 PHE 91 HA 0.00 0.04 0.50 -0.75 4.62 4.41 2jrsA17 PHE 91 HB2 -0.01 0.08 0.15 -0.04 3.15 3.33 2jrsA17 PHE 91 HB3 -0.01 0.04 0.22 -0.04 3.06 3.26 2jrsA17 PHE 91 HD2 -0.01 -0.02 -0.13 -0.04 7.28 7.08 2jrsA17 PHE 91 HE2 -0.01 -0.05 -0.07 -0.04 7.38 7.21 2jrsA17 PHE 91 HZ -0.01 -0.03 -0.02 -0.04 7.32 7.21 2jrsA17 GLU 92 H -0.61 0.14 0.13 -0.55 8.60 7.71 2jrsA17 GLU 92 HA -0.14 0.17 0.15 -0.75 4.29 3.71 2jrsA17 GLU 92 HB2 -0.33 -0.03 0.12 -0.04 2.09 1.81 2jrsA17 GLU 92 HB3 -0.15 -0.07 -0.23 -0.04 1.99 1.49 2jrsA17 GLU 92 HG2 -0.08 0.05 -0.20 -0.04 2.34 2.07 2jrsA17 GLU 92 HG3 -0.14 0.05 0.01 -0.04 2.34 2.22 2jrsA17 LEU 93 H -0.03 0.72 0.23 -0.55 8.37 8.75 2jrsA17 LEU 93 HA 0.00 0.09 0.89 -0.75 4.35 4.58 2jrsA17 LEU 93 HB2 0.21 0.03 -0.04 -0.04 1.64 1.80 2jrsA17 LEU 93 HB3 0.08 0.11 0.07 -0.04 1.64 1.86 2jrsA17 LEU 93 HG 0.03 0.01 -0.23 -0.04 1.64 1.41 2jrsA17 LEU 93 HD13 0.13 -0.03 0.01 -0.04 0.93 0.99 2jrsA17 LEU 93 HD23 0.10 -0.02 -0.10 -0.04 0.89 0.82 2jrsA17 ALA 94 H 0.01 0.18 0.13 -0.55 8.40 8.18 2jrsA17 ALA 94 HA 0.03 0.03 0.32 -0.75 4.34 3.97 2jrsA17 ALA 94 HB3 -0.10 0.06 0.07 -0.04 1.41 1.41 2jrsA17 GLY 95 H -0.01 0.05 -0.59 -0.55 8.43 7.34 2jrsA17 GLY 95 HA2 -0.02 -0.01 0.16 -0.51 4.01 3.62 2jrsA17 GLY 95 HA3 0.03 0.13 0.55 -0.51 4.01 4.20 2jrsA17 ARG 96 H 0.05 0.31 -0.48 -0.55 8.46 7.79 2jrsA17 ARG 96 HA 0.01 0.17 0.83 -0.75 4.34 4.58 2jrsA17 ARG 96 HB2 0.05 -0.02 -0.17 -0.04 1.90 1.72 2jrsA17 ARG 96 HB3 0.24 0.04 0.03 -0.04 1.80 2.06 2jrsA17 ARG 96 HG2 0.08 0.22 -0.08 -0.04 1.67 1.85 2jrsA17 ARG 96 HG3 0.03 -0.07 0.07 -0.04 1.67 1.66 2jrsA17 ARG 96 HD2 0.01 -0.09 -0.04 -0.04 3.22 3.06 2jrsA17 ARG 96 HD3 0.24 -0.08 -0.11 -0.04 3.22 3.23 2jrsA17 PRO 97 HA -0.01 0.07 0.04 -0.51 4.44 4.03 2jrsA17 PRO 97 HB2 0.02 0.01 -0.14 -0.04 2.28 2.13 2jrsA17 PRO 97 HB3 0.00 0.09 0.01 -0.04 2.02 2.08 2jrsA17 PRO 97 HG2 0.02 0.03 0.07 -0.04 2.03 2.10 2jrsA17 PRO 97 HG3 0.00 0.03 0.05 -0.04 2.03 2.07 2jrsA17 PRO 97 HD2 0.01 0.11 0.23 -0.04 3.68 3.99 2jrsA17 PRO 97 HD3 -0.01 0.12 0.10 -0.04 3.65 3.82 2jrsA17 MET 98 H 0.07 0.36 0.05 -0.55 8.47 8.40 2jrsA17 MET 98 HA 0.06 0.09 0.70 -0.75 4.52 4.62 2jrsA17 MET 98 HB2 0.17 0.02 0.10 -0.04 2.15 2.40 2jrsA17 MET 98 HB3 0.17 0.08 0.31 -0.04 2.03 2.55 2jrsA17 MET 98 HG2 0.11 -0.04 -0.37 -0.04 2.63 2.29 2jrsA17 MET 98 HG3 0.12 -0.06 -0.11 -0.04 2.56 2.47 2jrsA17 MET 98 HE3 0.22 -0.00 -0.09 -0.04 2.10 2.19 2jrsA17 LYS 99 H 0.02 0.20 -0.03 -0.55 8.42 8.06 2jrsA17 LYS 99 HA 0.04 0.13 0.73 -0.75 4.32 4.47 2jrsA17 LYS 99 HB2 0.01 0.10 0.12 -0.04 1.87 2.06 2jrsA17 LYS 99 HB3 0.05 -0.00 0.03 -0.04 1.79 1.82 2jrsA17 LYS 99 HG2 0.04 0.00 -0.08 -0.04 1.46 1.38 2jrsA17 LYS 99 HG3 0.03 0.03 -0.11 -0.04 1.46 1.37 2jrsA17 LYS 99 HD2 0.04 0.22 0.14 -0.04 1.69 2.04 2jrsA17 LYS 99 HD3 0.04 -0.06 0.03 -0.04 1.68 1.65 2jrsA17 LYS 99 HE2 0.03 -0.03 -0.02 -0.04 2.99 2.93 2jrsA17 LYS 99 HE3 0.03 0.03 -0.00 -0.04 2.99 3.00 2jrsA17 VAL 100 H 0.05 0.24 0.16 -0.55 8.24 8.14 2jrsA17 VAL 100 HA 0.02 0.31 1.03 -0.75 4.13 4.73 2jrsA17 VAL 100 HB 0.06 0.09 0.14 -0.04 2.12 2.37 2jrsA17 VAL 100 HG13 0.11 -0.01 -0.14 -0.04 0.97 0.89 2jrsA17 VAL 100 HG23 0.14 0.01 -0.26 -0.04 0.95 0.80 2jrsA17 GLY 101 H 0.11 0.76 0.40 -0.55 8.43 9.14 2jrsA17 GLY 101 HA2 0.11 0.09 0.60 -0.51 4.01 4.30 2jrsA17 GLY 101 HA3 0.08 0.06 0.36 -0.51 4.01 4.00 2jrsA17 HIS 102 H 0.20 0.13 0.15 -0.55 8.41 8.34 2jrsA17 HIS 102 HA 0.09 0.07 0.69 -0.75 4.63 4.73 2jrsA17 HIS 102 HB2 0.05 0.06 0.07 -0.04 3.26 3.39 2jrsA17 HIS 102 HB3 0.03 -0.01 0.10 -0.04 3.20 3.28 2jrsA17 HIS 102 HD2 0.03 0.13 -0.26 -0.04 6.97 6.82 2jrsA17 HIS 102 HE1 0.02 0.02 0.01 -0.04 7.75 7.76 2jrsA17 VAL 103 H 0.20 0.24 0.21 -0.55 8.24 8.34 2jrsA17 VAL 103 HA 0.12 0.00 0.41 -0.75 4.13 3.90 2jrsA17 VAL 103 HB 0.12 -0.02 0.23 -0.04 2.12 2.40 2jrsA17 VAL 103 HG13 0.07 0.02 -0.06 -0.04 0.97 0.96 2jrsA17 VAL 103 HG23 0.29 0.06 0.04 -0.04 0.95 1.29 2jrsA17 THR 104 H -0.13 0.13 0.27 -0.55 8.28 8.00 2jrsA17 THR 104 HA -0.06 0.06 0.47 -0.75 4.39 4.11 2jrsA17 THR 104 HB -0.10 -0.14 0.22 -0.04 4.32 4.26 2jrsA17 THR 104 HG23 -0.41 0.08 0.05 -0.04 1.22 0.89 2jrsA17 GLU 105 H -0.03 0.09 0.15 -0.55 8.60 8.26 2jrsA17 GLU 105 HA -0.02 0.16 0.74 -0.75 4.29 4.42 2jrsA17 GLU 105 HB2 -0.01 0.02 0.04 -0.04 2.09 2.10 2jrsA17 GLU 105 HB3 -0.01 -0.06 0.11 -0.04 1.99 1.99 2jrsA17 GLU 105 HG2 0.01 0.04 -0.05 -0.04 2.34 2.30 2jrsA17 GLU 105 HG3 0.02 -0.05 -0.06 -0.04 2.34 2.21 2jrsA17 ARG 106 H -0.02 0.08 0.07 -0.55 8.46 8.04 2jrsA17 ARG 106 HA -0.02 -0.03 0.36 -0.75 4.34 3.89 2jrsA17 ARG 106 HB2 -0.02 -0.04 -0.10 -0.04 1.90 1.71 2jrsA17 ARG 106 HB3 -0.03 0.22 -0.01 -0.04 1.80 1.94 2jrsA17 ARG 106 HG2 -0.02 0.00 -0.09 -0.04 1.67 1.52 2jrsA17 ARG 106 HG3 -0.03 -0.04 -0.39 -0.04 1.67 1.18 2jrsA17 ARG 106 HD2 -0.02 -0.00 -0.15 -0.04 3.22 3.01 2jrsA17 ARG 106 HD3 -0.02 -0.00 -0.09 -0.04 3.22 3.07 2jrsA17 THR 107 H -0.02 0.09 0.05 -0.55 8.28 7.85 2jrsA17 THR 107 HA -0.06 0.17 0.80 -0.75 4.39 4.55 2jrsA17 THR 107 HB -0.02 -0.03 0.15 -0.04 4.32 4.38 2jrsA17 THR 107 HG23 -0.03 0.02 -0.12 -0.04 1.22 1.05 2jrsA17 ASP 108 H -0.05 0.21 -0.02 -0.55 8.40 7.99 2jrsA17 ASP 108 HA -0.02 0.07 -0.02 -0.75 4.63 3.90 2jrsA17 ASP 108 HB2 -0.04 0.06 0.05 -0.04 2.71 2.74 2jrsA17 ASP 108 HB3 -0.04 0.01 0.05 -0.04 2.70 2.68