============================================================================= 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 -3.584 22.917 -22.678 -99.200 -91.000 HIS 4 0.900 -10.803 26.648 -20.511 -99.200 -91.000 HIS 5 0.900 -10.348 23.811 -14.128 -99.200 -91.000 HIS 6 0.900 -9.161 17.521 -14.055 -99.200 -91.000 HIS 7 0.900 -2.746 21.148 -16.379 -99.200 -91.000 HIS 8 0.900 -1.536 15.827 -12.089 -99.200 -91.000 HIS 10 0.900 -4.834 12.714 -22.881 -99.200 -91.000 TYR 30 0.840 -2.346 2.614 8.420 -99.200 -91.000 HIS 35 0.900 13.338 1.209 6.337 -99.200 -91.000 PHE 36 1.000 14.012 9.934 6.272 -99.200 -91.000 PHE 47 1.000 0.428 -1.966 -2.234 -99.200 -91.000 PHE 50 1.000 -1.718 -7.462 -5.588 -99.200 -91.000 TYR 70 0.840 1.118 6.600 9.995 -99.200 -91.000 PHE 72 1.000 -4.455 6.724 4.980 -99.200 -91.000 PHE 75 1.000 -4.666 -1.108 -5.155 -99.200 -91.000 PHE 91 1.000 6.857 -7.598 -0.320 -99.200 -91.000 HIS 102 0.900 -9.882 -2.754 8.567 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2jrsA9 MET 1 HA -0.03 -0.01 0.18 -0.75 4.52 3.91 2jrsA9 MET 1 HB2 -0.03 0.02 0.05 -0.04 2.15 2.15 2jrsA9 MET 1 HB3 -0.06 -0.17 0.10 -0.04 2.03 1.86 2jrsA9 MET 1 HG2 -0.03 0.02 -0.02 -0.04 2.63 2.56 2jrsA9 MET 1 HG3 -0.04 -0.01 -0.02 -0.04 2.56 2.46 2jrsA9 MET 1 HE3 -0.04 0.00 -0.05 -0.04 2.10 1.97 2jrsA9 GLY 2 H -0.15 0.05 0.06 -0.55 8.43 7.85 2jrsA9 GLY 2 HA2 -0.26 0.21 0.86 -0.51 4.01 4.31 2jrsA9 GLY 2 HA3 -0.29 -0.03 0.26 -0.51 4.01 3.44 2jrsA9 HIS 3 H -0.32 0.03 0.09 -0.55 8.41 7.67 2jrsA9 HIS 3 HA -0.14 -0.01 0.45 -0.75 4.63 4.17 2jrsA9 HIS 3 HB2 -0.13 0.04 0.12 -0.04 3.26 3.26 2jrsA9 HIS 3 HB3 -0.15 0.01 -0.07 -0.04 3.20 2.94 2jrsA9 HIS 3 HD2 -0.10 0.02 0.05 -0.04 6.97 6.89 2jrsA9 HIS 3 HE1 -0.05 0.01 -0.00 -0.04 7.75 7.66 2jrsA9 HIS 4 H -0.04 0.09 0.19 -0.55 8.41 8.10 2jrsA9 HIS 4 HA 0.10 0.17 0.28 -0.75 4.63 4.42 2jrsA9 HIS 4 HB2 -0.01 -0.18 0.18 -0.04 3.26 3.22 2jrsA9 HIS 4 HB3 0.21 0.01 0.01 -0.04 3.20 3.39 2jrsA9 HIS 4 HD2 0.01 -0.09 0.10 -0.04 6.97 6.94 2jrsA9 HIS 4 HE1 0.02 0.00 0.01 -0.04 7.75 7.74 2jrsA9 HIS 5 H 0.04 -0.01 -0.02 -0.55 8.41 7.87 2jrsA9 HIS 5 HA 0.20 0.19 0.42 -0.75 4.63 4.68 2jrsA9 HIS 5 HB2 0.12 -0.02 0.01 -0.04 3.26 3.34 2jrsA9 HIS 5 HB3 0.12 0.22 -0.04 -0.04 3.20 3.45 2jrsA9 HIS 5 HD2 0.12 0.05 -0.18 -0.04 6.97 6.92 2jrsA9 HIS 5 HE1 0.04 0.02 0.02 -0.04 7.75 7.78 2jrsA9 HIS 6 H -0.67 0.11 0.12 -0.55 8.41 7.42 2jrsA9 HIS 6 HA 0.02 0.07 0.48 -0.75 4.63 4.45 2jrsA9 HIS 6 HB2 -0.02 0.05 0.12 -0.04 3.26 3.37 2jrsA9 HIS 6 HB3 -0.15 0.02 0.23 -0.04 3.20 3.26 2jrsA9 HIS 6 HD2 0.02 0.00 -0.03 -0.04 6.97 6.92 2jrsA9 HIS 6 HE1 0.02 0.07 -0.06 -0.04 7.75 7.74 2jrsA9 HIS 7 H -0.37 0.30 0.30 -0.55 8.41 8.09 2jrsA9 HIS 7 HA -0.08 0.15 0.78 -0.75 4.63 4.72 2jrsA9 HIS 7 HB2 -0.12 0.01 0.13 -0.04 3.26 3.25 2jrsA9 HIS 7 HB3 -0.04 -0.01 -0.22 -0.04 3.20 2.88 2jrsA9 HIS 7 HD2 -0.12 -0.01 -0.08 -0.04 6.97 6.71 2jrsA9 HIS 7 HE1 0.02 0.02 -0.01 -0.04 7.75 7.74 2jrsA9 HIS 8 H -0.46 0.06 0.05 -0.55 8.41 7.52 2jrsA9 HIS 8 HA -0.19 0.24 0.62 -0.75 4.63 4.55 2jrsA9 HIS 8 HB2 -0.36 -0.04 0.10 -0.04 3.26 2.92 2jrsA9 HIS 8 HB3 -0.22 0.01 0.11 -0.04 3.20 3.07 2jrsA9 HIS 8 HD2 -0.17 0.00 0.00 -0.04 6.97 6.76 2jrsA9 HIS 8 HE1 -0.05 -0.01 0.05 -0.04 7.75 7.70 2jrsA9 SER 9 H -0.12 0.04 -0.63 -0.55 8.46 7.20 2jrsA9 SER 9 HA 0.02 0.27 0.86 -0.75 4.49 4.88 2jrsA9 SER 9 HB2 0.10 0.01 0.03 -0.04 3.95 4.04 2jrsA9 SER 9 HB3 0.09 0.06 -0.12 -0.04 3.93 3.92 2jrsA9 HIS 10 H 0.08 0.10 0.05 -0.55 8.41 8.10 2jrsA9 HIS 10 HA 0.02 0.03 0.27 -0.75 4.63 4.20 2jrsA9 HIS 10 HB2 -0.01 -0.02 -0.08 -0.04 3.26 3.11 2jrsA9 HIS 10 HB3 -0.02 0.21 0.01 -0.04 3.20 3.36 2jrsA9 HIS 10 HD2 0.02 -0.00 0.03 -0.04 6.97 6.97 2jrsA9 HIS 10 HE1 0.00 -0.00 0.04 -0.04 7.75 7.75 2jrsA9 MET 11 H 0.01 0.03 -0.26 -0.55 8.47 7.71 2jrsA9 MET 11 HA -0.01 0.14 0.63 -0.75 4.52 4.53 2jrsA9 MET 11 HB2 0.02 -0.01 0.09 -0.04 2.15 2.20 2jrsA9 MET 11 HB3 0.01 -0.01 -0.06 -0.04 2.03 1.94 2jrsA9 MET 11 HG2 0.03 0.08 -0.12 -0.04 2.63 2.57 2jrsA9 MET 11 HG3 0.04 -0.08 -0.28 -0.04 2.56 2.20 2jrsA9 MET 11 HE3 0.02 -0.01 -0.07 -0.04 2.10 2.00 2jrsA9 ALA 12 H -0.08 0.26 0.18 -0.55 8.40 8.21 2jrsA9 ALA 12 HA -0.05 0.20 0.77 -0.75 4.34 4.51 2jrsA9 ALA 12 HB3 -0.09 0.01 0.05 -0.04 1.41 1.35 2jrsA9 ALA 13 H -0.02 0.04 0.04 -0.55 8.40 7.92 2jrsA9 ALA 13 HA -0.00 0.15 0.44 -0.75 4.34 4.17 2jrsA9 ALA 13 HB3 0.01 0.01 0.12 -0.04 1.41 1.50 2jrsA9 ALA 14 H -0.00 0.24 -1.01 -0.55 8.40 7.08 2jrsA9 ALA 14 HA 0.01 0.13 0.86 -0.75 4.34 4.59 2jrsA9 ALA 14 HB3 0.01 0.01 -0.12 -0.04 1.41 1.27 2jrsA9 MET 15 H 0.02 0.12 0.05 -0.55 8.47 8.11 2jrsA9 MET 15 HA 0.01 0.19 0.66 -0.75 4.52 4.62 2jrsA9 MET 15 HB2 0.02 -0.03 0.23 -0.04 2.15 2.33 2jrsA9 MET 15 HB3 0.01 0.04 0.12 -0.04 2.03 2.16 2jrsA9 MET 15 HG2 0.01 0.04 -0.04 -0.04 2.63 2.60 2jrsA9 MET 15 HG3 0.01 0.01 -0.04 -0.04 2.56 2.50 2jrsA9 MET 15 HE3 0.01 0.01 -0.02 -0.04 2.10 2.06 2jrsA9 ALA 16 H 0.02 0.17 0.11 -0.55 8.40 8.15 2jrsA9 ALA 16 HA 0.02 0.11 0.38 -0.75 4.34 4.10 2jrsA9 ALA 16 HB3 0.02 0.04 -0.06 -0.04 1.41 1.37 2jrsA9 ASN 17 H 0.01 0.33 -0.91 -0.55 8.53 7.41 2jrsA9 ASN 17 HA 0.01 0.01 0.39 -0.75 4.76 4.41 2jrsA9 ASN 17 HB2 0.01 -0.01 0.06 -0.04 2.88 2.90 2jrsA9 ASN 17 HB3 0.00 -0.09 0.01 -0.04 2.79 2.68 2jrsA9 ASN 17 HD21 0.00 -0.05 0.03 -0.04 7.03 6.97 2jrsA9 ASN 17 HD22 0.00 0.04 0.05 -0.04 7.74 7.79 2jrsA9 ASN 18 H 0.00 0.15 0.18 -0.55 8.53 8.32 2jrsA9 ASN 18 HA 0.01 0.21 0.35 -0.75 4.76 4.57 2jrsA9 ASN 18 HB2 0.00 -0.03 0.14 -0.04 2.88 2.95 2jrsA9 ASN 18 HB3 0.00 -0.04 0.27 -0.04 2.79 2.99 2jrsA9 ASN 18 HD21 0.01 -0.06 0.08 -0.04 7.03 7.02 2jrsA9 ASN 18 HD22 0.00 -0.03 0.08 -0.04 7.74 7.75 2jrsA9 LEU 19 H 0.00 0.18 -0.93 -0.55 8.37 7.08 2jrsA9 LEU 19 HA 0.00 0.08 0.31 -0.75 4.35 3.99 2jrsA9 LEU 19 HB2 0.00 -0.03 0.02 -0.04 1.64 1.59 2jrsA9 LEU 19 HB3 0.00 0.04 -0.03 -0.04 1.64 1.61 2jrsA9 LEU 19 HG 0.00 0.04 -0.08 -0.04 1.64 1.56 2jrsA9 LEU 19 HD13 0.00 0.00 0.06 -0.04 0.93 0.95 2jrsA9 LEU 19 HD23 0.00 0.00 -0.02 -0.04 0.89 0.83 2jrsA9 GLN 20 H 0.00 0.16 -0.39 -0.55 8.47 7.70 2jrsA9 GLN 20 HA 0.00 0.16 0.67 -0.75 4.36 4.43 2jrsA9 GLN 20 HB2 0.01 0.04 -0.05 -0.04 2.15 2.11 2jrsA9 GLN 20 HB3 0.01 0.02 0.13 -0.04 2.02 2.14 2jrsA9 GLN 20 HG2 0.00 0.02 -0.05 -0.04 2.40 2.33 2jrsA9 GLN 20 HG3 0.00 -0.09 -0.11 -0.04 2.39 2.15 2jrsA9 GLN 20 HE21 0.01 0.01 0.00 -0.04 6.97 6.95 2jrsA9 GLN 20 HE22 0.01 -0.01 -0.01 -0.04 7.69 7.63 2jrsA9 LYS 21 H 0.00 0.31 -0.61 -0.55 8.42 7.57 2jrsA9 LYS 21 HA 0.00 0.01 0.39 -0.75 4.32 3.97 2jrsA9 LYS 21 HB2 0.00 -0.02 -0.05 -0.04 1.87 1.76 2jrsA9 LYS 21 HB3 0.00 0.22 0.27 -0.04 1.79 2.24 2jrsA9 LYS 21 HG2 0.00 -0.01 -0.22 -0.04 1.46 1.19 2jrsA9 LYS 21 HG3 0.00 -0.04 0.01 -0.04 1.46 1.39 2jrsA9 LYS 21 HD2 0.00 -0.01 -0.01 -0.04 1.69 1.64 2jrsA9 LYS 21 HD3 0.00 0.03 0.01 -0.04 1.68 1.68 2jrsA9 LYS 21 HE2 0.00 -0.02 -0.04 -0.04 2.99 2.89 2jrsA9 LYS 21 HE3 0.00 -0.02 -0.02 -0.04 2.99 2.92 2jrsA9 GLY 22 H 0.00 0.17 0.16 -0.55 8.43 8.22 2jrsA9 GLY 22 HA2 0.01 -0.02 0.31 -0.51 4.01 3.80 2jrsA9 GLY 22 HA3 0.01 0.21 0.55 -0.51 4.01 4.27 2jrsA9 SER 23 H 0.01 0.11 0.12 -0.55 8.46 8.16 2jrsA9 SER 23 HA 0.01 0.13 0.70 -0.75 4.49 4.58 2jrsA9 SER 23 HB2 0.01 -0.08 0.08 -0.04 3.95 3.92 2jrsA9 SER 23 HB3 0.01 0.03 0.07 -0.04 3.93 3.99 2jrsA9 ALA 24 H 0.01 0.06 0.16 -0.55 8.40 8.09 2jrsA9 ALA 24 HA 0.02 0.18 0.61 -0.75 4.34 4.40 2jrsA9 ALA 24 HB3 0.02 -0.01 0.16 -0.04 1.41 1.54 2jrsA9 GLY 25 H 0.03 0.02 0.04 -0.55 8.43 7.97 2jrsA9 GLY 25 HA2 0.03 -0.13 0.31 -0.51 4.01 3.72 2jrsA9 GLY 25 HA3 0.04 0.47 0.74 -0.51 4.01 4.75 2jrsA9 PRO 26 HA 0.07 0.38 0.37 -0.51 4.44 4.75 2jrsA9 PRO 26 HB2 0.03 -0.02 0.10 -0.04 2.28 2.34 2jrsA9 PRO 26 HB3 0.04 0.02 -0.01 -0.04 2.02 2.02 2jrsA9 PRO 26 HG2 0.03 0.01 0.05 -0.04 2.03 2.07 2jrsA9 PRO 26 HG3 0.03 0.05 0.02 -0.04 2.03 2.10 2jrsA9 PRO 26 HD2 0.03 -0.18 0.10 -0.04 3.68 3.60 2jrsA9 PRO 26 HD3 0.04 0.27 0.01 -0.04 3.65 3.94 2jrsA9 MET 27 H 0.12 0.51 0.22 -0.55 8.47 8.77 2jrsA9 MET 27 HA 0.06 0.09 0.63 -0.75 4.52 4.55 2jrsA9 MET 27 HB2 0.05 0.10 0.06 -0.04 2.15 2.31 2jrsA9 MET 27 HB3 0.06 -0.05 0.10 -0.04 2.03 2.10 2jrsA9 MET 27 HG2 0.07 0.08 -0.19 -0.04 2.63 2.55 2jrsA9 MET 27 HG3 0.05 -0.03 0.13 -0.04 2.56 2.67 2jrsA9 MET 27 HE3 0.06 0.00 0.01 -0.04 2.10 2.13 2jrsA9 ARG 28 H 0.09 0.14 0.15 -0.55 8.46 8.29 2jrsA9 ARG 28 HA 0.16 0.31 0.91 -0.75 4.34 4.97 2jrsA9 ARG 28 HB2 0.12 -0.03 0.04 -0.04 1.90 1.99 2jrsA9 ARG 28 HB3 0.21 0.02 -0.11 -0.04 1.80 1.88 2jrsA9 ARG 28 HG2 0.07 -0.01 -0.21 -0.04 1.67 1.48 2jrsA9 ARG 28 HG3 0.05 -0.04 -0.13 -0.04 1.67 1.51 2jrsA9 ARG 28 HD2 -0.04 0.01 -0.07 -0.04 3.22 3.07 2jrsA9 ARG 28 HD3 -0.00 0.01 -0.13 -0.04 3.22 3.06 2jrsA9 LEU 29 H 0.18 0.63 0.37 -0.55 8.37 9.00 2jrsA9 LEU 29 HA 0.15 0.17 0.91 -0.75 4.35 4.82 2jrsA9 LEU 29 HB2 0.12 -0.07 0.11 -0.04 1.64 1.75 2jrsA9 LEU 29 HB3 0.10 0.05 -0.09 -0.04 1.64 1.67 2jrsA9 LEU 29 HG 0.16 -0.00 -0.13 -0.04 1.64 1.63 2jrsA9 LEU 29 HD13 0.05 0.02 -0.04 -0.04 0.93 0.93 2jrsA9 LEU 29 HD23 0.02 0.02 -0.27 -0.04 0.89 0.62 2jrsA9 TYR 30 H 0.19 0.64 0.22 -0.55 8.29 8.79 2jrsA9 TYR 30 HA -0.37 0.12 0.85 -0.75 4.56 4.40 2jrsA9 TYR 30 HB2 -0.00 -0.06 -0.04 -0.04 3.06 2.91 2jrsA9 TYR 30 HB3 -0.04 0.22 0.11 -0.04 2.98 3.24 2jrsA9 TYR 30 HD2 -0.44 -0.04 -0.07 -0.04 7.15 6.56 2jrsA9 TYR 30 HE2 -0.38 -0.00 -0.08 -0.04 6.85 6.34 2jrsA9 VAL 31 H -0.44 0.71 0.36 -0.55 8.24 8.31 2jrsA9 VAL 31 HA -0.17 0.28 0.87 -0.75 4.13 4.36 2jrsA9 VAL 31 HB -0.21 -0.05 0.19 -0.04 2.12 2.01 2jrsA9 VAL 31 HG13 -0.01 -0.02 -0.20 -0.04 0.97 0.70 2jrsA9 VAL 31 HG23 -0.15 0.01 -0.16 -0.04 0.95 0.62 2jrsA9 GLY 32 H -0.25 0.84 0.20 -0.55 8.43 8.68 2jrsA9 GLY 32 HA2 -0.14 0.10 1.08 -0.51 4.01 4.54 2jrsA9 GLY 32 HA3 -0.20 0.05 0.38 -0.51 4.01 3.73 2jrsA9 SER 33 H -0.02 0.10 0.23 -0.55 8.46 8.23 2jrsA9 SER 33 HA 0.07 0.10 0.29 -0.75 4.49 4.20 2jrsA9 SER 33 HB2 0.05 0.11 0.21 -0.04 3.95 4.28 2jrsA9 SER 33 HB3 0.07 -0.12 -0.06 -0.04 3.93 3.77 2jrsA9 LEU 34 H 0.01 0.60 0.27 -0.55 8.37 8.71 2jrsA9 LEU 34 HA -0.01 0.09 0.41 -0.75 4.35 4.09 2jrsA9 LEU 34 HB2 -0.05 -0.10 0.08 -0.04 1.64 1.52 2jrsA9 LEU 34 HB3 -0.06 -0.02 0.01 -0.04 1.64 1.53 2jrsA9 LEU 34 HG -0.06 0.09 -0.03 -0.04 1.64 1.60 2jrsA9 LEU 34 HD13 -0.09 0.00 -0.21 -0.04 0.93 0.59 2jrsA9 LEU 34 HD23 -0.03 0.01 -0.21 -0.04 0.89 0.62 2jrsA9 HIS 35 H 0.03 0.36 0.19 -0.55 8.41 8.44 2jrsA9 HIS 35 HA 0.06 0.16 0.45 -0.75 4.63 4.54 2jrsA9 HIS 35 HB2 0.06 0.03 0.11 -0.04 3.26 3.41 2jrsA9 HIS 35 HB3 0.04 0.10 0.05 -0.04 3.20 3.34 2jrsA9 HIS 35 HD2 0.04 0.17 0.06 -0.04 6.97 7.19 2jrsA9 HIS 35 HE1 0.04 0.01 0.02 -0.04 7.75 7.78 2jrsA9 PHE 36 H 0.08 0.56 -0.11 -0.55 8.34 8.33 2jrsA9 PHE 36 HA -0.05 -0.00 0.29 -0.75 4.62 4.10 2jrsA9 PHE 36 HB2 0.00 -0.01 -0.08 -0.04 3.15 3.02 2jrsA9 PHE 36 HB3 0.03 0.20 -0.18 -0.04 3.06 3.07 2jrsA9 PHE 36 HD2 -0.01 -0.00 0.05 -0.04 7.28 7.28 2jrsA9 PHE 36 HE2 -0.01 -0.00 0.04 -0.04 7.38 7.37 2jrsA9 PHE 36 HZ -0.01 0.01 0.03 -0.04 7.32 7.31 2jrsA9 ASN 37 H -0.24 -0.07 -0.85 -0.55 8.53 6.83 2jrsA9 ASN 37 HA -0.22 0.21 0.81 -0.75 4.76 4.80 2jrsA9 ASN 37 HB2 -0.08 0.11 -0.12 -0.04 2.88 2.76 2jrsA9 ASN 37 HB3 -0.47 -0.01 -0.05 -0.04 2.79 2.22 2jrsA9 ASN 37 HD21 -0.02 -0.03 0.04 -0.04 7.03 6.98 2jrsA9 ASN 37 HD22 -0.03 0.06 0.04 -0.04 7.74 7.77 2jrsA9 ILE 38 H -0.18 0.00 -0.15 -0.55 8.25 7.37 2jrsA9 ILE 38 HA -0.09 0.18 0.80 -0.75 4.18 4.31 2jrsA9 ILE 38 HB -0.08 -0.05 -0.01 -0.04 1.89 1.71 2jrsA9 ILE 38 HG12 -0.22 -0.20 -0.12 -0.04 1.49 0.91 2jrsA9 ILE 38 HG13 -0.04 0.11 -0.09 -0.04 1.21 1.15 2jrsA9 ILE 38 HG23 -0.02 0.03 -0.15 -0.04 0.93 0.76 2jrsA9 ILE 38 HD13 -0.08 0.07 -0.27 -0.04 0.88 0.56 2jrsA9 THR 39 H -0.06 0.14 0.13 -0.55 8.28 7.95 2jrsA9 THR 39 HA -0.08 0.26 0.72 -0.75 4.39 4.54 2jrsA9 THR 39 HB -0.05 -0.05 0.11 -0.04 4.32 4.28 2jrsA9 THR 39 HG23 -0.08 0.08 -0.14 -0.04 1.22 1.03 2jrsA9 GLU 40 H -0.05 0.25 0.11 -0.55 8.60 8.36 2jrsA9 GLU 40 HA -0.07 0.10 0.34 -0.75 4.29 3.90 2jrsA9 GLU 40 HB2 -0.04 0.00 0.09 -0.04 2.09 2.11 2jrsA9 GLU 40 HB3 -0.05 0.05 0.00 -0.04 1.99 1.96 2jrsA9 GLU 40 HG2 -0.05 -0.01 -0.10 -0.04 2.34 2.15 2jrsA9 GLU 40 HG3 -0.05 -0.04 0.08 -0.04 2.34 2.30 2jrsA9 ASP 41 H -0.03 0.11 -0.16 -0.55 8.40 7.77 2jrsA9 ASP 41 HA -0.02 0.11 0.33 -0.75 4.63 4.30 2jrsA9 ASP 41 HB2 -0.02 0.04 0.06 -0.04 2.71 2.75 2jrsA9 ASP 41 HB3 -0.02 0.00 0.00 -0.04 2.70 2.64 2jrsA9 MET 42 H -0.02 0.04 -0.38 -0.55 8.47 7.56 2jrsA9 MET 42 HA 0.02 0.13 0.47 -0.75 4.52 4.38 2jrsA9 MET 42 HB2 -0.01 -0.01 0.11 -0.04 2.15 2.21 2jrsA9 MET 42 HB3 -0.01 0.07 0.12 -0.04 2.03 2.17 2jrsA9 MET 42 HG2 0.05 0.03 -0.23 -0.04 2.63 2.44 2jrsA9 MET 42 HG3 0.04 0.05 0.02 -0.04 2.56 2.62 2jrsA9 MET 42 HE3 -0.02 0.02 0.07 -0.04 2.10 2.13 2jrsA9 LEU 43 H -0.00 0.38 -0.15 -0.55 8.37 8.05 2jrsA9 LEU 43 HA 0.18 0.07 0.39 -0.75 4.35 4.23 2jrsA9 LEU 43 HB2 -0.10 0.14 0.08 -0.04 1.64 1.72 2jrsA9 LEU 43 HB3 -0.27 -0.02 -0.04 -0.04 1.64 1.27 2jrsA9 LEU 43 HG -0.03 0.09 -0.04 -0.04 1.64 1.62 2jrsA9 LEU 43 HD13 -0.13 -0.02 -0.17 -0.04 0.93 0.56 2jrsA9 LEU 43 HD23 0.02 0.00 -0.10 -0.04 0.89 0.77 2jrsA9 ARG 44 H -0.01 0.53 -0.18 -0.55 8.46 8.25 2jrsA9 ARG 44 HA 0.01 -0.04 0.38 -0.75 4.34 3.94 2jrsA9 ARG 44 HB2 -0.03 0.01 0.07 -0.04 1.90 1.91 2jrsA9 ARG 44 HB3 -0.00 0.18 0.18 -0.04 1.80 2.11 2jrsA9 ARG 44 HG2 -0.02 -0.07 0.02 -0.04 1.67 1.56 2jrsA9 ARG 44 HG3 -0.02 -0.01 -0.02 -0.04 1.67 1.58 2jrsA9 ARG 44 HD2 0.02 -0.01 -0.48 -0.04 3.22 2.71 2jrsA9 ARG 44 HD3 0.00 0.00 -0.08 -0.04 3.22 3.10 2jrsA9 GLY 45 H 0.04 0.54 -0.24 -0.55 8.43 8.23 2jrsA9 GLY 45 HA2 0.03 0.00 0.35 -0.51 4.01 3.88 2jrsA9 GLY 45 HA3 0.03 0.03 0.30 -0.51 4.01 3.87 2jrsA9 ILE 46 H 0.11 0.29 -0.36 -0.55 8.25 7.74 2jrsA9 ILE 46 HA -0.05 0.11 0.66 -0.75 4.18 4.15 2jrsA9 ILE 46 HB 0.13 0.02 0.12 -0.04 1.89 2.13 2jrsA9 ILE 46 HG12 -0.12 -0.00 -0.04 -0.04 1.49 1.29 2jrsA9 ILE 46 HG13 0.02 0.20 0.01 -0.04 1.21 1.40 2jrsA9 ILE 46 HG23 -0.52 -0.01 -0.09 -0.04 0.93 0.27 2jrsA9 ILE 46 HD13 -0.11 -0.03 -0.08 -0.04 0.88 0.62 2jrsA9 PHE 47 H 0.39 0.60 0.04 -0.55 8.34 8.82 2jrsA9 PHE 47 HA 0.36 0.10 0.36 -0.75 4.62 4.68 2jrsA9 PHE 47 HB2 0.02 0.07 0.01 -0.04 3.15 3.21 2jrsA9 PHE 47 HB3 0.30 -0.09 -0.08 -0.04 3.06 3.15 2jrsA9 PHE 47 HD2 0.22 0.15 0.03 -0.04 7.28 7.64 2jrsA9 PHE 47 HE2 -0.03 -0.02 -0.11 -0.04 7.38 7.18 2jrsA9 PHE 47 HZ -0.04 0.01 -0.13 -0.04 7.32 7.12 2jrsA9 GLU 48 H 0.19 0.61 -0.03 -0.55 8.60 8.82 2jrsA9 GLU 48 HA 0.12 -0.20 0.37 -0.75 4.29 3.83 2jrsA9 GLU 48 HB2 0.07 0.30 0.12 -0.04 2.09 2.53 2jrsA9 GLU 48 HB3 0.05 -0.01 -0.08 -0.04 1.99 1.92 2jrsA9 GLU 48 HG2 0.02 -0.06 0.09 -0.04 2.34 2.34 2jrsA9 GLU 48 HG3 0.02 0.01 -0.01 -0.04 2.34 2.31 2jrsA9 PRO 49 HA -0.02 0.02 0.27 -0.51 4.44 4.20 2jrsA9 PRO 49 HB2 -0.28 0.06 -0.09 -0.04 2.28 1.93 2jrsA9 PRO 49 HB3 -0.13 -0.02 0.06 -0.04 2.02 1.90 2jrsA9 PRO 49 HG2 -0.06 0.13 0.02 -0.04 2.03 2.08 2jrsA9 PRO 49 HG3 -0.02 -0.03 0.03 -0.04 2.03 1.96 2jrsA9 PRO 49 HD2 0.11 0.21 -0.70 -0.04 3.68 3.26 2jrsA9 PRO 49 HD3 0.05 0.09 -0.08 -0.04 3.65 3.68 2jrsA9 PHE 50 H 0.32 0.31 -0.74 -0.55 8.34 7.68 2jrsA9 PHE 50 HA 0.03 0.09 0.58 -0.75 4.62 4.56 2jrsA9 PHE 50 HB2 0.24 0.10 0.16 -0.04 3.15 3.62 2jrsA9 PHE 50 HB3 0.02 -0.06 0.01 -0.04 3.06 2.99 2jrsA9 PHE 50 HD2 -0.02 0.05 0.02 -0.04 7.28 7.29 2jrsA9 PHE 50 HE2 -0.18 0.05 -0.09 -0.04 7.38 7.12 2jrsA9 PHE 50 HZ -0.16 -0.00 -0.04 -0.04 7.32 7.08 2jrsA9 GLY 51 H 0.46 0.11 0.08 -0.55 8.43 8.54 2jrsA9 GLY 51 HA2 0.15 0.18 0.57 -0.51 4.01 4.40 2jrsA9 GLY 51 HA3 0.22 -0.10 0.30 -0.51 4.01 3.92 2jrsA9 ARG 52 H 0.22 0.30 0.15 -0.55 8.46 8.57 2jrsA9 ARG 52 HA 0.04 -0.01 0.41 -0.75 4.34 4.03 2jrsA9 ARG 52 HB2 0.05 0.04 -0.08 -0.04 1.90 1.86 2jrsA9 ARG 52 HB3 0.06 0.19 -0.07 -0.04 1.80 1.95 2jrsA9 ARG 52 HG2 0.01 -0.04 -0.24 -0.04 1.67 1.35 2jrsA9 ARG 52 HG3 -0.01 -0.09 0.06 -0.04 1.67 1.58 2jrsA9 ARG 52 HD2 0.02 0.00 -0.06 -0.04 3.22 3.14 2jrsA9 ARG 52 HD3 0.01 0.02 -0.05 -0.04 3.22 3.16 2jrsA9 ILE 53 H -0.10 0.16 0.11 -0.55 8.25 7.86 2jrsA9 ILE 53 HA -0.42 0.12 0.86 -0.75 4.18 3.98 2jrsA9 ILE 53 HB -0.20 -0.00 -0.04 -0.04 1.89 1.60 2jrsA9 ILE 53 HG12 -0.49 -0.02 -0.21 -0.04 1.49 0.74 2jrsA9 ILE 53 HG13 -1.39 0.06 -0.34 -0.04 1.21 -0.51 2jrsA9 ILE 53 HG23 -0.27 0.01 -0.29 -0.04 0.93 0.33 2jrsA9 ILE 53 HD13 -0.10 -0.05 -0.26 -0.04 0.88 0.43 2jrsA9 GLU 54 H -0.11 0.57 0.33 -0.55 8.60 8.84 2jrsA9 GLU 54 HA -0.02 0.13 0.64 -0.75 4.29 4.28 2jrsA9 GLU 54 HB2 -0.01 -0.02 0.03 -0.04 2.09 2.05 2jrsA9 GLU 54 HB3 0.00 0.01 -0.03 -0.04 1.99 1.94 2jrsA9 GLU 54 HG2 0.01 0.04 -0.06 -0.04 2.34 2.30 2jrsA9 GLU 54 HG3 0.01 -0.09 -0.14 -0.04 2.34 2.08 2jrsA9 SER 55 H -0.07 0.25 0.14 -0.55 8.46 8.23 2jrsA9 SER 55 HA -0.04 0.15 0.61 -0.75 4.49 4.46 2jrsA9 SER 55 HB2 -0.02 -0.07 -0.00 -0.04 3.95 3.82 2jrsA9 SER 55 HB3 -0.02 0.05 -0.04 -0.04 3.93 3.88 2jrsA9 ILE 56 H -0.05 0.22 0.11 -0.55 8.25 7.97 2jrsA9 ILE 56 HA -0.08 0.17 1.04 -0.75 4.18 4.55 2jrsA9 ILE 56 HB -0.07 -0.03 0.10 -0.04 1.89 1.85 2jrsA9 ILE 56 HG12 -0.20 0.01 -0.12 -0.04 1.49 1.14 2jrsA9 ILE 56 HG13 -0.12 -0.03 -0.19 -0.04 1.21 0.83 2jrsA9 ILE 56 HG23 -0.12 0.01 -0.12 -0.04 0.93 0.66 2jrsA9 ILE 56 HD13 -0.11 0.00 -0.08 -0.04 0.88 0.65 2jrsA9 GLN 57 H -0.00 0.63 0.26 -0.55 8.47 8.82 2jrsA9 GLN 57 HA 0.00 0.15 0.97 -0.75 4.36 4.73 2jrsA9 GLN 57 HB2 0.02 0.01 -0.13 -0.04 2.15 2.01 2jrsA9 GLN 57 HB3 0.10 -0.00 0.11 -0.04 2.02 2.20 2jrsA9 GLN 57 HG2 0.05 -0.01 -0.04 -0.04 2.40 2.36 2jrsA9 GLN 57 HG3 0.08 0.08 -0.20 -0.04 2.39 2.30 2jrsA9 GLN 57 HE21 0.00 -0.02 0.07 -0.04 6.97 6.99 2jrsA9 GLN 57 HE22 0.02 0.16 0.09 -0.04 7.69 7.93 2jrsA9 LEU 58 H 0.00 0.18 0.17 -0.55 8.37 8.17 2jrsA9 LEU 58 HA -0.02 0.11 0.93 -0.75 4.35 4.61 2jrsA9 LEU 58 HB2 -0.03 0.02 0.06 -0.04 1.64 1.65 2jrsA9 LEU 58 HB3 -0.05 0.06 0.00 -0.04 1.64 1.61 2jrsA9 LEU 58 HG -0.04 -0.06 -0.10 -0.04 1.64 1.40 2jrsA9 LEU 58 HD13 -0.06 -0.02 -0.02 -0.04 0.93 0.78 2jrsA9 LEU 58 HD23 -0.07 0.01 -0.26 -0.04 0.89 0.53 2jrsA9 MET 59 H -0.03 0.52 0.42 -0.55 8.47 8.83 2jrsA9 MET 59 HA 0.09 0.10 0.74 -0.75 4.52 4.70 2jrsA9 MET 59 HB2 0.25 -0.06 0.03 -0.04 2.15 2.32 2jrsA9 MET 59 HB3 -0.09 0.02 0.24 -0.04 2.03 2.16 2jrsA9 MET 59 HG2 0.48 -0.01 -0.04 -0.04 2.63 3.02 2jrsA9 MET 59 HG3 0.09 0.02 -0.14 -0.04 2.56 2.50 2jrsA9 MET 59 HE3 0.18 0.00 -0.00 -0.04 2.10 2.24 2jrsA9 MET 60 H 0.03 0.18 0.21 -0.55 8.47 8.34 2jrsA9 MET 60 HA -0.03 0.16 0.95 -0.75 4.52 4.84 2jrsA9 MET 60 HB2 0.01 -0.01 -0.03 -0.04 2.15 2.08 2jrsA9 MET 60 HB3 0.01 0.06 0.01 -0.04 2.03 2.07 2jrsA9 MET 60 HG2 -0.01 0.01 -0.17 -0.04 2.63 2.42 2jrsA9 MET 60 HG3 -0.00 -0.01 -0.26 -0.04 2.56 2.24 2jrsA9 MET 60 HE3 -0.02 -0.02 -0.03 -0.04 2.10 1.99 2jrsA9 ASP 61 H 0.00 0.61 0.08 -0.55 8.40 8.54 2jrsA9 ASP 61 HA 0.02 0.15 0.69 -0.75 4.63 4.74 2jrsA9 ASP 61 HB2 0.00 0.16 0.02 -0.04 2.71 2.86 2jrsA9 ASP 61 HB3 0.01 -0.40 0.27 -0.04 2.70 2.54 2jrsA9 SER 62 H 0.03 0.23 0.18 -0.55 8.46 8.36 2jrsA9 SER 62 HA 0.02 0.11 0.20 -0.75 4.49 4.06 2jrsA9 SER 62 HB2 0.03 0.04 0.12 -0.04 3.95 4.10 2jrsA9 SER 62 HB3 0.02 -0.02 0.06 -0.04 3.93 3.96 2jrsA9 GLU 63 H 0.02 -0.16 -0.70 -0.55 8.60 7.21 2jrsA9 GLU 63 HA 0.01 0.25 0.84 -0.75 4.29 4.64 2jrsA9 GLU 63 HB2 0.01 0.02 -0.00 -0.04 2.09 2.08 2jrsA9 GLU 63 HB3 0.01 -0.16 0.13 -0.04 1.99 1.93 2jrsA9 GLU 63 HG2 0.01 0.04 -0.21 -0.04 2.34 2.14 2jrsA9 GLU 63 HG3 0.01 0.04 0.00 -0.04 2.34 2.36 2jrsA9 THR 64 H 0.01 -0.05 0.09 -0.55 8.28 7.78 2jrsA9 THR 64 HA 0.01 0.23 0.58 -0.75 4.39 4.45 2jrsA9 THR 64 HB 0.01 0.07 0.09 -0.04 4.32 4.44 2jrsA9 THR 64 HG23 0.00 0.01 -0.02 -0.04 1.22 1.18 2jrsA9 GLY 65 H 0.01 0.20 0.02 -0.55 8.43 8.11 2jrsA9 GLY 65 HA2 0.01 0.09 0.33 -0.51 4.01 3.93 2jrsA9 GLY 65 HA3 0.02 0.16 0.60 -0.51 4.01 4.28 2jrsA9 ARG 66 H 0.01 -0.09 -0.06 -0.55 8.46 7.77 2jrsA9 ARG 66 HA 0.04 0.18 0.48 -0.75 4.34 4.28 2jrsA9 ARG 66 HB2 0.00 -0.08 0.03 -0.04 1.90 1.80 2jrsA9 ARG 66 HB3 -0.01 0.06 0.10 -0.04 1.80 1.92 2jrsA9 ARG 66 HG2 0.00 -0.09 -0.04 -0.04 1.67 1.50 2jrsA9 ARG 66 HG3 -0.01 0.04 0.01 -0.04 1.67 1.67 2jrsA9 ARG 66 HD2 0.01 0.06 -0.06 -0.04 3.22 3.19 2jrsA9 ARG 66 HD3 -0.01 0.03 -0.02 -0.04 3.22 3.18 2jrsA9 SER 67 H 0.05 0.16 0.16 -0.55 8.46 8.30 2jrsA9 SER 67 HA -0.01 0.13 0.74 -0.75 4.49 4.60 2jrsA9 SER 67 HB2 0.17 0.03 0.19 -0.04 3.95 4.30 2jrsA9 SER 67 HB3 0.07 -0.05 0.10 -0.04 3.93 4.01 2jrsA9 LYS 68 H -0.15 0.51 0.39 -0.55 8.42 8.61 2jrsA9 LYS 68 HA -0.18 0.12 0.58 -0.75 4.32 4.09 2jrsA9 LYS 68 HB2 -0.58 0.19 0.15 -0.04 1.87 1.59 2jrsA9 LYS 68 HB3 -1.11 -0.02 0.04 -0.04 1.79 0.66 2jrsA9 LYS 68 HG2 -0.09 -0.07 -0.42 -0.04 1.46 0.84 2jrsA9 LYS 68 HG3 -0.04 0.01 -0.21 -0.04 1.46 1.18 2jrsA9 LYS 68 HD2 0.05 0.02 -0.05 -0.04 1.69 1.67 2jrsA9 LYS 68 HD3 -0.05 0.03 -0.17 -0.04 1.68 1.45 2jrsA9 LYS 68 HE2 0.01 -0.12 -0.23 -0.04 2.99 2.61 2jrsA9 LYS 68 HE3 0.06 0.04 -0.07 -0.04 2.99 2.98 2jrsA9 GLY 69 H -0.22 0.07 0.05 -0.55 8.43 7.78 2jrsA9 GLY 69 HA2 -0.06 0.24 0.42 -0.51 4.01 4.10 2jrsA9 GLY 69 HA3 -0.05 0.20 0.62 -0.51 4.01 4.27 2jrsA9 TYR 70 H -0.58 0.13 0.00 -0.55 8.29 7.29 2jrsA9 TYR 70 HA -0.23 0.23 0.99 -0.75 4.56 4.80 2jrsA9 TYR 70 HB2 -0.59 0.01 -0.06 -0.04 3.06 2.38 2jrsA9 TYR 70 HB3 -0.34 -0.00 0.04 -0.04 2.98 2.64 2jrsA9 TYR 70 HD2 0.03 0.00 -0.23 -0.04 7.15 6.91 2jrsA9 TYR 70 HE2 0.11 0.02 -0.05 -0.04 6.85 6.89 2jrsA9 GLY 71 H -0.30 0.66 0.39 -0.55 8.43 8.64 2jrsA9 GLY 71 HA2 -0.06 0.04 0.84 -0.51 4.01 4.32 2jrsA9 GLY 71 HA3 -0.11 0.02 0.43 -0.51 4.01 3.84 2jrsA9 PHE 72 H 0.14 0.50 0.30 -0.55 8.34 8.72 2jrsA9 PHE 72 HA 0.01 0.40 1.10 -0.75 4.62 5.38 2jrsA9 PHE 72 HB2 0.03 -0.02 0.12 -0.04 3.15 3.23 2jrsA9 PHE 72 HB3 0.04 -0.02 -0.05 -0.04 3.06 2.98 2jrsA9 PHE 72 HD2 0.10 -0.01 -0.16 -0.04 7.28 7.17 2jrsA9 PHE 72 HE2 0.17 0.01 -0.10 -0.04 7.38 7.43 2jrsA9 PHE 72 HZ 0.14 0.04 -0.08 -0.04 7.32 7.38 2jrsA9 ILE 73 H 0.03 0.61 0.36 -0.55 8.25 8.70 2jrsA9 ILE 73 HA -0.09 0.15 1.07 -0.75 4.18 4.55 2jrsA9 ILE 73 HB -0.17 0.01 0.15 -0.04 1.89 1.83 2jrsA9 ILE 73 HG12 -0.29 -0.04 -0.10 -0.04 1.49 1.02 2jrsA9 ILE 73 HG13 -0.28 0.01 -0.22 -0.04 1.21 0.68 2jrsA9 ILE 73 HG23 -0.44 -0.00 -0.22 -0.04 0.93 0.23 2jrsA9 ILE 73 HD13 -1.02 0.01 -0.11 -0.04 0.88 -0.28 2jrsA9 THR 74 H -0.07 0.65 0.31 -0.55 8.28 8.63 2jrsA9 THR 74 HA 0.10 0.17 0.72 -0.75 4.39 4.62 2jrsA9 THR 74 HB -0.02 -0.14 0.23 -0.04 4.32 4.35 2jrsA9 THR 74 HG23 0.04 -0.00 -0.23 -0.04 1.22 0.98 2jrsA9 PHE 75 H 0.29 0.76 0.35 -0.55 8.34 9.19 2jrsA9 PHE 75 HA 0.03 0.14 0.89 -0.75 4.62 4.92 2jrsA9 PHE 75 HB2 0.03 0.10 0.17 -0.04 3.15 3.41 2jrsA9 PHE 75 HB3 0.04 -0.08 0.01 -0.04 3.06 2.99 2jrsA9 PHE 75 HD2 0.05 0.10 -0.14 -0.04 7.28 7.24 2jrsA9 PHE 75 HE2 0.12 -0.01 -0.13 -0.04 7.38 7.32 2jrsA9 PHE 75 HZ 0.45 0.01 -0.09 -0.04 7.32 7.66 2jrsA9 SER 76 H 0.11 0.43 0.17 -0.55 8.46 8.63 2jrsA9 SER 76 HA 0.07 0.03 0.41 -0.75 4.49 4.25 2jrsA9 SER 76 HB2 0.04 -0.02 0.03 -0.04 3.95 3.95 2jrsA9 SER 76 HB3 0.08 0.16 0.03 -0.04 3.93 4.16 2jrsA9 ASP 77 H 0.21 0.06 -0.61 -0.55 8.40 7.52 2jrsA9 ASP 77 HA 0.07 0.21 0.87 -0.75 4.63 5.02 2jrsA9 ASP 77 HB2 0.10 0.16 -0.11 -0.04 2.71 2.82 2jrsA9 ASP 77 HB3 0.11 -0.06 0.07 -0.04 2.70 2.77 2jrsA9 SER 78 H 0.04 0.22 0.13 -0.55 8.46 8.30 2jrsA9 SER 78 HA 0.02 0.10 0.38 -0.75 4.49 4.24 2jrsA9 SER 78 HB2 0.01 0.00 0.04 -0.04 3.95 3.97 2jrsA9 SER 78 HB3 0.03 0.23 0.14 -0.04 3.93 4.29 2jrsA9 GLU 79 H 0.01 0.15 -0.02 -0.55 8.60 8.19 2jrsA9 GLU 79 HA -0.02 0.10 0.39 -0.75 4.29 4.00 2jrsA9 GLU 79 HB2 0.01 0.00 0.12 -0.04 2.09 2.18 2jrsA9 GLU 79 HB3 0.01 0.07 -0.05 -0.04 1.99 1.98 2jrsA9 GLU 79 HG2 -0.00 0.00 0.04 -0.04 2.34 2.34 2jrsA9 GLU 79 HG3 0.01 0.05 0.01 -0.04 2.34 2.37 2jrsA9 CYS 80 H -0.01 0.05 -0.37 -0.55 8.50 7.62 2jrsA9 CYS 80 HA -0.03 0.11 0.42 -0.75 4.58 4.32 2jrsA9 CYS 80 HB2 0.07 0.06 -0.01 -0.04 2.97 3.05 2jrsA9 CYS 80 HB3 0.04 0.06 0.01 -0.04 2.97 3.04 2jrsA9 ALA 81 H -0.20 0.47 -0.22 -0.55 8.40 7.90 2jrsA9 ALA 81 HA -1.12 0.02 0.48 -0.75 4.34 2.97 2jrsA9 ALA 81 HB3 -0.11 0.03 0.07 -0.04 1.41 1.37 2jrsA9 LYS 82 H -0.12 0.63 -0.04 -0.55 8.42 8.33 2jrsA9 LYS 82 HA -0.07 0.00 0.41 -0.75 4.32 3.91 2jrsA9 LYS 82 HB2 -0.03 -0.02 0.10 -0.04 1.87 1.88 2jrsA9 LYS 82 HB3 -0.05 0.06 0.19 -0.04 1.79 1.95 2jrsA9 LYS 82 HG2 -0.03 0.05 -0.26 -0.04 1.46 1.18 2jrsA9 LYS 82 HG3 -0.01 -0.03 0.03 -0.04 1.46 1.40 2jrsA9 LYS 82 HD2 0.00 -0.02 -0.00 -0.04 1.69 1.63 2jrsA9 LYS 82 HD3 -0.01 -0.03 -0.00 -0.04 1.68 1.60 2jrsA9 LYS 82 HE2 0.00 0.01 -0.01 -0.04 2.99 2.94 2jrsA9 LYS 82 HE3 0.00 -0.01 -0.01 -0.04 2.99 2.93 2jrsA9 LYS 83 H -0.13 0.56 -0.24 -0.55 8.42 8.05 2jrsA9 LYS 83 HA -0.05 0.04 0.45 -0.75 4.32 4.00 2jrsA9 LYS 83 HB2 -0.01 0.04 0.10 -0.04 1.87 1.96 2jrsA9 LYS 83 HB3 -0.03 0.05 0.14 -0.04 1.79 1.91 2jrsA9 LYS 83 HG2 0.20 0.01 -0.18 -0.04 1.46 1.44 2jrsA9 LYS 83 HG3 0.05 -0.02 0.01 -0.04 1.46 1.46 2jrsA9 LYS 83 HD2 0.06 -0.03 -0.03 -0.04 1.69 1.66 2jrsA9 LYS 83 HD3 0.19 0.02 -0.03 -0.04 1.68 1.82 2jrsA9 LYS 83 HE2 0.11 0.01 -0.04 -0.04 2.99 3.03 2jrsA9 LYS 83 HE3 0.06 -0.02 -0.03 -0.04 2.99 2.97 2jrsA9 ALA 84 H -0.48 0.64 -0.07 -0.55 8.40 7.94 2jrsA9 ALA 84 HA -1.42 0.03 0.41 -0.75 4.34 2.60 2jrsA9 ALA 84 HB3 -0.89 0.01 0.10 -0.04 1.41 0.59 2jrsA9 LEU 85 H -0.26 0.61 -0.27 -0.55 8.37 7.91 2jrsA9 LEU 85 HA -0.05 -0.03 0.38 -0.75 4.35 3.89 2jrsA9 LEU 85 HB2 -0.06 -0.00 0.02 -0.04 1.64 1.56 2jrsA9 LEU 85 HB3 -0.07 0.15 0.18 -0.04 1.64 1.86 2jrsA9 LEU 85 HG -0.02 0.17 -0.25 -0.04 1.64 1.50 2jrsA9 LEU 85 HD13 -0.01 -0.09 -0.11 -0.04 0.93 0.69 2jrsA9 LEU 85 HD23 -0.05 -0.02 -0.16 -0.04 0.89 0.62 2jrsA9 GLU 86 H -0.09 0.60 -0.04 -0.55 8.60 8.51 2jrsA9 GLU 86 HA -0.03 0.01 0.30 -0.75 4.29 3.81 2jrsA9 GLU 86 HB2 -0.03 0.01 0.17 -0.04 2.09 2.20 2jrsA9 GLU 86 HB3 -0.03 0.04 0.14 -0.04 1.99 2.11 2jrsA9 GLU 86 HG2 -0.00 0.02 -0.01 -0.04 2.34 2.31 2jrsA9 GLU 86 HG3 -0.01 -0.03 0.10 -0.04 2.34 2.36 2jrsA9 GLN 87 H -0.08 0.38 -0.46 -0.55 8.47 7.76 2jrsA9 GLN 87 HA 0.03 0.09 0.68 -0.75 4.36 4.40 2jrsA9 GLN 87 HB2 0.05 0.15 0.11 -0.04 2.15 2.42 2jrsA9 GLN 87 HB3 0.13 -0.05 -0.05 -0.04 2.02 2.02 2jrsA9 GLN 87 HG2 0.16 -0.04 -0.03 -0.04 2.40 2.45 2jrsA9 GLN 87 HG3 0.07 -0.01 0.02 -0.04 2.39 2.43 2jrsA9 GLN 87 HE21 0.07 -0.05 -0.03 -0.04 6.97 6.91 2jrsA9 GLN 87 HE22 0.08 -0.02 -0.04 -0.04 7.69 7.68 2jrsA9 LEU 88 H -0.12 0.61 0.07 -0.55 8.37 8.39 2jrsA9 LEU 88 HA 0.03 0.03 0.39 -0.75 4.35 4.04 2jrsA9 LEU 88 HB2 -0.22 0.11 0.08 -0.04 1.64 1.57 2jrsA9 LEU 88 HB3 -0.22 -0.13 0.12 -0.04 1.64 1.37 2jrsA9 LEU 88 HG -0.31 0.09 0.11 -0.04 1.64 1.49 2jrsA9 LEU 88 HD13 -1.06 -0.02 -0.08 -0.04 0.93 -0.27 2jrsA9 LEU 88 HD23 -0.19 -0.00 -0.08 -0.04 0.89 0.58 2jrsA9 ASN 89 H -0.01 0.45 -0.17 -0.55 8.53 8.26 2jrsA9 ASN 89 HA 0.04 -0.05 0.75 -0.75 4.76 4.74 2jrsA9 ASN 89 HB2 -0.01 0.24 0.28 -0.04 2.88 3.35 2jrsA9 ASN 89 HB3 0.00 0.01 0.22 -0.04 2.79 2.97 2jrsA9 ASN 89 HD21 -0.03 0.17 0.12 -0.04 7.03 7.24 2jrsA9 ASN 89 HD22 -0.02 -0.14 -0.07 -0.04 7.74 7.47 2jrsA9 GLY 90 H 0.08 0.64 0.53 -0.55 8.43 9.14 2jrsA9 GLY 90 HA2 0.04 -0.05 0.27 -0.51 4.01 3.76 2jrsA9 GLY 90 HA3 0.04 0.17 0.56 -0.51 4.01 4.28 2jrsA9 PHE 91 H 0.19 0.49 0.08 -0.55 8.34 8.54 2jrsA9 PHE 91 HA 0.01 0.02 0.40 -0.75 4.62 4.29 2jrsA9 PHE 91 HB2 -0.01 0.07 0.19 -0.04 3.15 3.36 2jrsA9 PHE 91 HB3 0.00 0.01 0.24 -0.04 3.06 3.27 2jrsA9 PHE 91 HD2 0.02 -0.02 -0.17 -0.04 7.28 7.06 2jrsA9 PHE 91 HE2 0.02 -0.04 -0.08 -0.04 7.38 7.23 2jrsA9 PHE 91 HZ 0.02 -0.02 -0.05 -0.04 7.32 7.23 2jrsA9 GLU 92 H -0.38 0.14 0.16 -0.55 8.60 7.97 2jrsA9 GLU 92 HA -0.05 0.08 0.07 -0.75 4.29 3.63 2jrsA9 GLU 92 HB2 -0.13 0.08 0.06 -0.04 2.09 2.06 2jrsA9 GLU 92 HB3 -0.24 -0.03 0.13 -0.04 1.99 1.81 2jrsA9 GLU 92 HG2 -0.07 -0.21 -0.35 -0.04 2.34 1.67 2jrsA9 GLU 92 HG3 -0.05 0.07 -0.50 -0.04 2.34 1.82 2jrsA9 LEU 93 H 0.09 0.70 0.32 -0.55 8.37 8.93 2jrsA9 LEU 93 HA 0.24 0.04 0.58 -0.75 4.35 4.45 2jrsA9 LEU 93 HB2 0.32 0.04 0.04 -0.04 1.64 2.00 2jrsA9 LEU 93 HB3 0.16 0.14 0.18 -0.04 1.64 2.08 2jrsA9 LEU 93 HG 0.12 -0.02 -0.22 -0.04 1.64 1.48 2jrsA9 LEU 93 HD13 0.20 -0.02 -0.05 -0.04 0.93 1.02 2jrsA9 LEU 93 HD23 0.10 -0.02 -0.14 -0.04 0.89 0.79 2jrsA9 ALA 94 H 0.10 0.24 0.17 -0.55 8.40 8.36 2jrsA9 ALA 94 HA 0.10 0.03 0.32 -0.75 4.34 4.04 2jrsA9 ALA 94 HB3 0.25 0.04 -0.01 -0.04 1.41 1.65 2jrsA9 GLY 95 H 0.03 0.04 -1.12 -0.55 8.43 6.83 2jrsA9 GLY 95 HA2 -0.02 -0.01 0.18 -0.51 4.01 3.65 2jrsA9 GLY 95 HA3 -0.02 0.20 0.80 -0.51 4.01 4.49 2jrsA9 ARG 96 H 0.06 0.49 -0.12 -0.55 8.46 8.34 2jrsA9 ARG 96 HA 0.00 0.21 0.91 -0.75 4.34 4.71 2jrsA9 ARG 96 HB2 0.10 0.05 0.14 -0.04 1.90 2.16 2jrsA9 ARG 96 HB3 0.04 0.07 0.05 -0.04 1.80 1.93 2jrsA9 ARG 96 HG2 -0.02 0.04 -0.00 -0.04 1.67 1.64 2jrsA9 ARG 96 HG3 -0.08 -0.05 -0.29 -0.04 1.67 1.21 2jrsA9 ARG 96 HD2 -0.06 -0.03 -0.04 -0.04 3.22 3.06 2jrsA9 ARG 96 HD3 0.03 -0.03 -0.02 -0.04 3.22 3.15 2jrsA9 PRO 97 HA 0.02 0.10 0.06 -0.51 4.44 4.12 2jrsA9 PRO 97 HB2 0.03 -0.00 -0.12 -0.04 2.28 2.15 2jrsA9 PRO 97 HB3 0.01 0.14 0.07 -0.04 2.02 2.20 2jrsA9 PRO 97 HG2 0.02 0.01 0.09 -0.04 2.03 2.10 2jrsA9 PRO 97 HG3 0.01 0.04 0.07 -0.04 2.03 2.11 2jrsA9 PRO 97 HD2 0.01 0.10 0.26 -0.04 3.68 4.01 2jrsA9 PRO 97 HD3 -0.01 0.13 0.09 -0.04 3.65 3.83 2jrsA9 MET 98 H 0.11 0.33 -0.12 -0.55 8.47 8.24 2jrsA9 MET 98 HA 0.09 0.09 0.54 -0.75 4.52 4.48 2jrsA9 MET 98 HB2 0.21 0.02 0.12 -0.04 2.15 2.46 2jrsA9 MET 98 HB3 0.20 0.06 0.27 -0.04 2.03 2.52 2jrsA9 MET 98 HG2 0.12 -0.03 -0.34 -0.04 2.63 2.33 2jrsA9 MET 98 HG3 0.09 -0.07 -0.18 -0.04 2.56 2.36 2jrsA9 MET 98 HE3 -0.03 0.02 -0.00 -0.04 2.10 2.04 2jrsA9 LYS 99 H 0.04 0.32 0.04 -0.55 8.42 8.26 2jrsA9 LYS 99 HA 0.04 0.10 0.53 -0.75 4.32 4.24 2jrsA9 LYS 99 HB2 0.04 0.03 0.34 -0.04 1.87 2.24 2jrsA9 LYS 99 HB3 0.07 -0.02 0.07 -0.04 1.79 1.87 2jrsA9 LYS 99 HG2 0.04 -0.02 -0.08 -0.04 1.46 1.36 2jrsA9 LYS 99 HG3 0.05 0.15 0.08 -0.04 1.46 1.69 2jrsA9 LYS 99 HD2 0.07 0.07 0.11 -0.04 1.69 1.90 2jrsA9 LYS 99 HD3 0.06 -0.07 0.02 -0.04 1.68 1.65 2jrsA9 LYS 99 HE2 0.04 -0.06 0.01 -0.04 2.99 2.95 2jrsA9 LYS 99 HE3 0.04 -0.02 -0.01 -0.04 2.99 2.95 2jrsA9 VAL 100 H 0.04 0.29 0.20 -0.55 8.24 8.22 2jrsA9 VAL 100 HA 0.03 0.34 0.96 -0.75 4.13 4.70 2jrsA9 VAL 100 HB 0.03 0.09 0.14 -0.04 2.12 2.34 2jrsA9 VAL 100 HG13 0.12 -0.03 -0.22 -0.04 0.97 0.80 2jrsA9 VAL 100 HG23 0.14 0.02 -0.24 -0.04 0.95 0.82 2jrsA9 GLY 101 H 0.12 0.69 0.31 -0.55 8.43 9.00 2jrsA9 GLY 101 HA2 -0.10 0.16 0.91 -0.51 4.01 4.48 2jrsA9 GLY 101 HA3 -0.07 0.07 0.27 -0.51 4.01 3.76 2jrsA9 HIS 102 H -0.40 0.14 0.17 -0.55 8.41 7.78 2jrsA9 HIS 102 HA 0.07 0.05 0.59 -0.75 4.63 4.58 2jrsA9 HIS 102 HB2 0.02 -0.10 0.10 -0.04 3.26 3.25 2jrsA9 HIS 102 HB3 0.02 0.04 0.17 -0.04 3.20 3.39 2jrsA9 HIS 102 HD2 0.00 0.01 0.07 -0.04 6.97 7.02 2jrsA9 HIS 102 HE1 -0.02 -0.04 0.10 -0.04 7.75 7.75 2jrsA9 VAL 103 H 0.19 0.18 0.22 -0.55 8.24 8.27 2jrsA9 VAL 103 HA 0.23 0.07 0.27 -0.75 4.13 3.94 2jrsA9 VAL 103 HB 0.08 -0.04 0.05 -0.04 2.12 2.18 2jrsA9 VAL 103 HG13 0.08 -0.00 -0.07 -0.04 0.97 0.94 2jrsA9 VAL 103 HG23 0.24 0.03 -0.01 -0.04 0.95 1.18 2jrsA9 THR 104 H 0.06 -0.05 -0.35 -0.55 8.28 7.39 2jrsA9 THR 104 HA -0.03 -0.02 0.39 -0.75 4.39 3.97 2jrsA9 THR 104 HB -0.59 -0.01 0.02 -0.04 4.32 3.70 2jrsA9 THR 104 HG23 -0.15 0.02 -0.22 -0.04 1.22 0.84 2jrsA9 GLU 105 H -0.03 0.08 0.11 -0.55 8.60 8.22 2jrsA9 GLU 105 HA -0.06 0.12 0.37 -0.75 4.29 3.97 2jrsA9 GLU 105 HB2 -0.03 -0.03 0.18 -0.04 2.09 2.16 2jrsA9 GLU 105 HB3 -0.05 -0.01 0.10 -0.04 1.99 1.99 2jrsA9 GLU 105 HG2 -0.11 0.04 0.03 -0.04 2.34 2.26 2jrsA9 GLU 105 HG3 -0.04 0.04 0.11 -0.04 2.34 2.41 2jrsA9 ARG 106 H 0.11 0.59 0.29 -0.55 8.46 8.90 2jrsA9 ARG 106 HA 0.16 0.04 0.35 -0.75 4.34 4.13 2jrsA9 ARG 106 HB2 0.00 -0.02 -0.07 -0.04 1.90 1.77 2jrsA9 ARG 106 HB3 0.02 0.08 0.06 -0.04 1.80 1.92 2jrsA9 ARG 106 HG2 0.01 0.04 0.05 -0.04 1.67 1.72 2jrsA9 ARG 106 HG3 -0.03 -0.03 -0.06 -0.04 1.67 1.51 2jrsA9 ARG 106 HD2 -0.02 0.01 -0.02 -0.04 3.22 3.15 2jrsA9 ARG 106 HD3 -0.01 -0.01 -0.05 -0.04 3.22 3.10 2jrsA9 THR 107 H 0.00 0.14 0.18 -0.55 8.28 8.05 2jrsA9 THR 107 HA -0.00 -0.01 0.40 -0.75 4.39 4.02 2jrsA9 THR 107 HB -0.02 0.20 0.10 -0.04 4.32 4.56 2jrsA9 THR 107 HG23 -0.01 -0.03 -0.06 -0.04 1.22 1.08 2jrsA9 ASP 108 H 0.02 0.38 -0.96 -0.55 8.40 7.29 2jrsA9 ASP 108 HA 0.00 0.13 0.26 -0.75 4.63 4.27 2jrsA9 ASP 108 HB2 0.02 0.00 0.03 -0.04 2.71 2.72 2jrsA9 ASP 108 HB3 0.01 0.04 0.01 -0.04 2.70 2.72