============================================================================= 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 -21.026 14.547 19.707 -99.200 -91.000 HIS 4 0.900 -28.162 15.403 15.660 -99.200 -91.000 HIS 5 0.900 -24.329 19.904 14.077 -99.200 -91.000 HIS 6 0.900 -24.228 13.485 8.592 -99.200 -91.000 HIS 7 0.900 -24.724 19.251 3.550 -99.200 -91.000 HIS 8 0.900 -30.897 18.293 9.558 -99.200 -91.000 HIS 10 0.900 -31.917 9.834 11.039 -99.200 -91.000 TYR 30 0.840 -2.779 3.127 8.213 -99.200 -91.000 HIS 35 0.900 13.491 1.641 6.759 -99.200 -91.000 PHE 36 1.000 14.513 9.935 5.823 -99.200 -91.000 PHE 47 1.000 0.225 -1.779 -1.802 -99.200 -91.000 PHE 50 1.000 -1.189 -7.662 -5.317 -99.200 -91.000 TYR 70 0.840 1.397 7.500 9.718 -99.200 -91.000 PHE 72 1.000 -4.476 7.098 4.925 -99.200 -91.000 PHE 75 1.000 -4.919 -0.829 -5.309 -99.200 -91.000 PHE 91 1.000 6.365 -8.066 -0.627 -99.200 -91.000 HIS 102 0.900 -11.476 -1.653 6.866 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2jrsA12 MET 1 HA -0.01 -0.08 0.20 -0.75 4.52 3.88 2jrsA12 MET 1 HB2 0.01 0.01 0.04 -0.04 2.15 2.18 2jrsA12 MET 1 HB3 0.03 -0.01 0.05 -0.04 2.03 2.06 2jrsA12 MET 1 HG2 0.00 -0.00 -0.30 -0.04 2.63 2.29 2jrsA12 MET 1 HG3 -0.00 -0.02 -0.01 -0.04 2.56 2.49 2jrsA12 MET 1 HE3 0.01 0.00 -0.04 -0.04 2.10 2.04 2jrsA12 GLY 2 H -0.05 0.13 0.03 -0.55 8.43 7.99 2jrsA12 GLY 2 HA2 -0.11 0.00 0.38 -0.51 4.01 3.77 2jrsA12 GLY 2 HA3 -0.22 0.12 0.29 -0.51 4.01 3.69 2jrsA12 HIS 3 H 0.07 0.63 0.11 -0.55 8.41 8.68 2jrsA12 HIS 3 HA -0.00 0.05 0.34 -0.75 4.63 4.26 2jrsA12 HIS 3 HB2 -0.01 0.22 -0.02 -0.04 3.26 3.42 2jrsA12 HIS 3 HB3 0.01 -0.03 -0.00 -0.04 3.20 3.13 2jrsA12 HIS 3 HD2 -0.00 0.12 -0.22 -0.04 6.97 6.83 2jrsA12 HIS 3 HE1 0.01 -0.02 -0.04 -0.04 7.75 7.66 2jrsA12 HIS 4 H -0.21 0.61 -0.20 -0.55 8.41 8.07 2jrsA12 HIS 4 HA -0.07 0.01 0.25 -0.75 4.63 4.07 2jrsA12 HIS 4 HB2 -0.16 -0.01 0.05 -0.04 3.26 3.11 2jrsA12 HIS 4 HB3 -0.04 0.04 0.12 -0.04 3.20 3.28 2jrsA12 HIS 4 HD2 -0.19 -0.06 0.09 -0.04 6.97 6.76 2jrsA12 HIS 4 HE1 -0.06 -0.02 0.06 -0.04 7.75 7.68 2jrsA12 HIS 5 H -0.00 0.28 0.26 -0.55 8.41 8.41 2jrsA12 HIS 5 HA -0.20 0.04 0.89 -0.75 4.63 4.61 2jrsA12 HIS 5 HB2 -0.07 0.08 0.18 -0.04 3.26 3.41 2jrsA12 HIS 5 HB3 -0.11 -0.07 0.05 -0.04 3.20 3.02 2jrsA12 HIS 5 HD2 -0.09 0.08 -0.09 -0.04 6.97 6.82 2jrsA12 HIS 5 HE1 -0.12 -0.03 -0.07 -0.04 7.75 7.48 2jrsA12 HIS 6 H -0.30 0.04 -0.08 -0.55 8.41 7.53 2jrsA12 HIS 6 HA -0.15 0.08 0.27 -0.75 4.63 4.07 2jrsA12 HIS 6 HB2 0.03 -0.00 0.10 -0.04 3.26 3.35 2jrsA12 HIS 6 HB3 -0.00 0.20 0.17 -0.04 3.20 3.53 2jrsA12 HIS 6 HD2 0.03 0.04 -0.26 -0.04 6.97 6.73 2jrsA12 HIS 6 HE1 0.06 0.06 -0.10 -0.04 7.75 7.73 2jrsA12 HIS 7 H -0.27 0.17 0.05 -0.55 8.41 7.82 2jrsA12 HIS 7 HA 0.01 0.04 0.30 -0.75 4.63 4.23 2jrsA12 HIS 7 HB2 0.10 0.22 0.02 -0.04 3.26 3.56 2jrsA12 HIS 7 HB3 0.08 -0.01 0.20 -0.04 3.20 3.43 2jrsA12 HIS 7 HD2 0.04 0.01 0.02 -0.04 6.97 6.99 2jrsA12 HIS 7 HE1 0.03 0.02 -0.05 -0.04 7.75 7.71 2jrsA12 HIS 8 H -0.27 -0.09 -0.36 -0.55 8.41 7.15 2jrsA12 HIS 8 HA -0.08 0.04 0.25 -0.75 4.63 4.09 2jrsA12 HIS 8 HB2 0.05 0.17 0.41 -0.04 3.26 3.85 2jrsA12 HIS 8 HB3 0.02 -0.02 0.08 -0.04 3.20 3.24 2jrsA12 HIS 8 HD2 0.06 0.04 -0.23 -0.04 6.97 6.80 2jrsA12 HIS 8 HE1 0.04 0.02 -0.01 -0.04 7.75 7.76 2jrsA12 SER 9 H 0.23 0.52 0.12 -0.55 8.46 8.79 2jrsA12 SER 9 HA 0.15 0.00 0.25 -0.75 4.49 4.14 2jrsA12 SER 9 HB2 0.46 0.12 -0.21 -0.04 3.95 4.28 2jrsA12 SER 9 HB3 0.17 -0.07 0.12 -0.04 3.93 4.11 2jrsA12 HIS 10 H 0.22 -0.08 -0.63 -0.55 8.41 7.38 2jrsA12 HIS 10 HA 0.07 0.06 0.45 -0.75 4.63 4.46 2jrsA12 HIS 10 HB2 0.01 0.01 -0.02 -0.04 3.26 3.22 2jrsA12 HIS 10 HB3 0.01 -0.05 -0.01 -0.04 3.20 3.10 2jrsA12 HIS 10 HD2 -0.01 0.16 -0.19 -0.04 6.97 6.88 2jrsA12 HIS 10 HE1 -0.04 -0.02 0.02 -0.04 7.75 7.66 2jrsA12 MET 11 H -0.36 0.08 0.17 -0.55 8.47 7.81 2jrsA12 MET 11 HA -0.02 0.05 0.36 -0.75 4.52 4.15 2jrsA12 MET 11 HB2 -0.06 0.06 0.08 -0.04 2.15 2.19 2jrsA12 MET 11 HB3 -0.10 0.02 0.16 -0.04 2.03 2.06 2jrsA12 MET 11 HG2 -0.14 0.00 -0.00 -0.04 2.63 2.45 2jrsA12 MET 11 HG3 -0.12 0.01 0.04 -0.04 2.56 2.44 2jrsA12 MET 11 HE3 -0.16 0.00 0.03 -0.04 2.10 1.93 2jrsA12 ALA 12 H 0.01 0.19 0.20 -0.55 8.40 8.26 2jrsA12 ALA 12 HA 0.05 0.18 0.72 -0.75 4.34 4.53 2jrsA12 ALA 12 HB3 0.05 -0.00 0.03 -0.04 1.41 1.45 2jrsA12 ALA 13 H 0.02 0.15 0.12 -0.55 8.40 8.14 2jrsA12 ALA 13 HA 0.01 0.17 0.59 -0.75 4.34 4.36 2jrsA12 ALA 13 HB3 0.01 0.00 0.12 -0.04 1.41 1.50 2jrsA12 ALA 14 H 0.01 -0.01 -0.62 -0.55 8.40 7.24 2jrsA12 ALA 14 HA 0.01 0.14 0.82 -0.75 4.34 4.56 2jrsA12 ALA 14 HB3 0.01 0.00 -0.06 -0.04 1.41 1.33 2jrsA12 MET 15 H 0.01 0.09 0.07 -0.55 8.47 8.08 2jrsA12 MET 15 HA 0.00 0.20 0.67 -0.75 4.52 4.65 2jrsA12 MET 15 HB2 0.00 -0.07 0.17 -0.04 2.15 2.21 2jrsA12 MET 15 HB3 0.00 0.02 -0.00 -0.04 2.03 2.01 2jrsA12 MET 15 HG2 0.00 0.06 -0.08 -0.04 2.63 2.57 2jrsA12 MET 15 HG3 0.00 0.01 -0.06 -0.04 2.56 2.47 2jrsA12 MET 15 HE3 0.00 -0.00 0.01 -0.04 2.10 2.07 2jrsA12 ALA 16 H 0.00 0.20 0.12 -0.55 8.40 8.18 2jrsA12 ALA 16 HA 0.01 0.13 0.40 -0.75 4.34 4.13 2jrsA12 ALA 16 HB3 0.00 0.05 -0.09 -0.04 1.41 1.33 2jrsA12 ASN 17 H 0.00 0.17 0.13 -0.55 8.53 8.29 2jrsA12 ASN 17 HA 0.00 0.13 0.60 -0.75 4.76 4.73 2jrsA12 ASN 17 HB2 0.00 -0.01 0.11 -0.04 2.88 2.94 2jrsA12 ASN 17 HB3 -0.00 0.03 0.07 -0.04 2.79 2.85 2jrsA12 ASN 17 HD21 -0.00 0.01 0.04 -0.04 7.03 7.04 2jrsA12 ASN 17 HD22 -0.00 0.03 0.02 -0.04 7.74 7.74 2jrsA12 ASN 18 H 0.00 0.10 -0.01 -0.55 8.53 8.08 2jrsA12 ASN 18 HA 0.00 0.13 0.72 -0.75 4.76 4.86 2jrsA12 ASN 18 HB2 0.00 0.18 -0.06 -0.04 2.88 2.95 2jrsA12 ASN 18 HB3 0.00 0.08 0.02 -0.04 2.79 2.85 2jrsA12 ASN 18 HD21 0.00 0.01 0.21 -0.04 7.03 7.20 2jrsA12 ASN 18 HD22 0.00 0.02 0.04 -0.04 7.74 7.77 2jrsA12 LEU 19 H 0.00 0.06 0.05 -0.55 8.37 7.93 2jrsA12 LEU 19 HA 0.00 0.24 0.81 -0.75 4.35 4.65 2jrsA12 LEU 19 HB2 0.00 0.01 -0.13 -0.04 1.64 1.48 2jrsA12 LEU 19 HB3 0.00 -0.06 0.09 -0.04 1.64 1.63 2jrsA12 LEU 19 HG 0.00 0.03 -0.26 -0.04 1.64 1.36 2jrsA12 LEU 19 HD13 -0.00 0.01 -0.03 -0.04 0.93 0.87 2jrsA12 LEU 19 HD23 0.00 0.00 -0.04 -0.04 0.89 0.81 2jrsA12 GLN 20 H 0.00 0.02 0.13 -0.55 8.47 8.07 2jrsA12 GLN 20 HA 0.00 0.15 0.45 -0.75 4.36 4.21 2jrsA12 GLN 20 HB2 0.00 -0.03 0.13 -0.04 2.15 2.21 2jrsA12 GLN 20 HB3 0.00 0.05 0.04 -0.04 2.02 2.07 2jrsA12 GLN 20 HG2 0.00 -0.07 0.07 -0.04 2.40 2.35 2jrsA12 GLN 20 HG3 0.00 0.05 0.04 -0.04 2.39 2.43 2jrsA12 GLN 20 HE21 0.00 -0.02 -0.03 -0.04 6.97 6.88 2jrsA12 GLN 20 HE22 0.00 0.04 -0.04 -0.04 7.69 7.65 2jrsA12 LYS 21 H 0.00 0.02 -0.06 -0.55 8.42 7.83 2jrsA12 LYS 21 HA 0.00 0.18 0.89 -0.75 4.32 4.64 2jrsA12 LYS 21 HB2 0.00 -0.03 0.13 -0.04 1.87 1.93 2jrsA12 LYS 21 HB3 0.00 0.07 -0.01 -0.04 1.79 1.81 2jrsA12 LYS 21 HG2 0.00 0.07 -0.07 -0.04 1.46 1.43 2jrsA12 LYS 21 HG3 0.00 -0.09 -0.23 -0.04 1.46 1.10 2jrsA12 LYS 21 HD2 0.00 -0.02 -0.01 -0.04 1.69 1.62 2jrsA12 LYS 21 HD3 0.00 0.03 -0.02 -0.04 1.68 1.65 2jrsA12 LYS 21 HE2 0.00 0.02 -0.03 -0.04 2.99 2.94 2jrsA12 LYS 21 HE3 0.00 -0.02 -0.04 -0.04 2.99 2.90 2jrsA12 GLY 22 H 0.00 0.18 -0.08 -0.55 8.43 7.98 2jrsA12 GLY 22 HA2 0.00 0.22 0.76 -0.51 4.01 4.49 2jrsA12 GLY 22 HA3 0.00 0.03 0.24 -0.51 4.01 3.77 2jrsA12 SER 23 H 0.00 0.19 0.11 -0.55 8.46 8.22 2jrsA12 SER 23 HA 0.01 0.04 0.36 -0.75 4.49 4.14 2jrsA12 SER 23 HB2 0.01 -0.03 -0.05 -0.04 3.95 3.84 2jrsA12 SER 23 HB3 0.01 0.19 -0.16 -0.04 3.93 3.94 2jrsA12 ALA 24 H 0.01 -0.02 -0.64 -0.55 8.40 7.20 2jrsA12 ALA 24 HA 0.01 0.18 0.54 -0.75 4.34 4.31 2jrsA12 ALA 24 HB3 0.01 0.02 0.05 -0.04 1.41 1.45 2jrsA12 GLY 25 H 0.01 0.07 -0.69 -0.55 8.43 7.29 2jrsA12 GLY 25 HA2 0.01 0.23 0.86 -0.51 4.01 4.60 2jrsA12 GLY 25 HA3 0.01 -0.06 0.27 -0.51 4.01 3.72 2jrsA12 PRO 26 HA 0.05 0.23 0.59 -0.51 4.44 4.80 2jrsA12 PRO 26 HB2 0.06 0.03 -0.06 -0.04 2.28 2.27 2jrsA12 PRO 26 HB3 0.04 -0.02 0.07 -0.04 2.02 2.07 2jrsA12 PRO 26 HG2 0.03 -0.03 -0.05 -0.04 2.03 1.93 2jrsA12 PRO 26 HG3 0.02 0.02 -0.01 -0.04 2.03 2.02 2jrsA12 PRO 26 HD2 0.02 0.06 0.25 -0.04 3.68 3.96 2jrsA12 PRO 26 HD3 0.02 0.28 -0.02 -0.04 3.65 3.89 2jrsA12 MET 27 H 0.11 0.55 0.08 -0.55 8.47 8.67 2jrsA12 MET 27 HA 0.07 0.18 0.94 -0.75 4.52 4.96 2jrsA12 MET 27 HB2 0.05 0.01 -0.12 -0.04 2.15 2.04 2jrsA12 MET 27 HB3 0.09 -0.05 0.04 -0.04 2.03 2.07 2jrsA12 MET 27 HG2 0.09 0.01 -0.26 -0.04 2.63 2.42 2jrsA12 MET 27 HG3 0.06 0.04 0.01 -0.04 2.56 2.63 2jrsA12 MET 27 HE3 0.02 0.01 -0.07 -0.04 2.10 2.02 2jrsA12 ARG 28 H 0.10 0.21 0.14 -0.55 8.46 8.36 2jrsA12 ARG 28 HA 0.16 0.15 0.93 -0.75 4.34 4.83 2jrsA12 ARG 28 HB2 0.07 0.00 -0.08 -0.04 1.90 1.86 2jrsA12 ARG 28 HB3 0.10 -0.00 0.06 -0.04 1.80 1.92 2jrsA12 ARG 28 HG2 0.27 0.04 -0.33 -0.04 1.67 1.61 2jrsA12 ARG 28 HG3 0.13 -0.04 -0.36 -0.04 1.67 1.36 2jrsA12 ARG 28 HD2 0.03 -0.01 -0.13 -0.04 3.22 3.07 2jrsA12 ARG 28 HD3 0.01 0.00 -0.12 -0.04 3.22 3.07 2jrsA12 LEU 29 H 0.19 0.76 0.33 -0.55 8.37 9.10 2jrsA12 LEU 29 HA 0.19 0.12 0.88 -0.75 4.35 4.78 2jrsA12 LEU 29 HB2 0.17 -0.03 0.12 -0.04 1.64 1.86 2jrsA12 LEU 29 HB3 0.16 0.06 -0.07 -0.04 1.64 1.75 2jrsA12 LEU 29 HG 0.29 0.01 -0.06 -0.04 1.64 1.84 2jrsA12 LEU 29 HD13 0.20 0.02 -0.02 -0.04 0.93 1.08 2jrsA12 LEU 29 HD23 0.11 0.00 -0.28 -0.04 0.89 0.68 2jrsA12 TYR 30 H 0.20 0.75 0.33 -0.55 8.29 9.02 2jrsA12 TYR 30 HA -0.32 0.14 0.99 -0.75 4.56 4.61 2jrsA12 TYR 30 HB2 -0.00 -0.07 -0.02 -0.04 3.06 2.93 2jrsA12 TYR 30 HB3 -0.04 0.16 0.08 -0.04 2.98 3.14 2jrsA12 TYR 30 HD2 -0.67 -0.03 -0.08 -0.04 7.15 6.32 2jrsA12 TYR 30 HE2 -0.29 -0.02 -0.11 -0.04 6.85 6.40 2jrsA12 VAL 31 H -0.46 0.71 0.42 -0.55 8.24 8.35 2jrsA12 VAL 31 HA -0.23 0.45 1.14 -0.75 4.13 4.73 2jrsA12 VAL 31 HB -0.19 -0.08 0.11 -0.04 2.12 1.93 2jrsA12 VAL 31 HG13 0.05 -0.01 -0.17 -0.04 0.97 0.79 2jrsA12 VAL 31 HG23 -0.08 0.01 -0.19 -0.04 0.95 0.64 2jrsA12 GLY 32 H -0.21 0.71 0.34 -0.55 8.43 8.72 2jrsA12 GLY 32 HA2 -0.11 0.16 1.20 -0.51 4.01 4.75 2jrsA12 GLY 32 HA3 -0.15 0.03 0.38 -0.51 4.01 3.76 2jrsA12 SER 33 H -0.02 0.16 0.31 -0.55 8.46 8.37 2jrsA12 SER 33 HA 0.05 0.12 0.32 -0.75 4.49 4.22 2jrsA12 SER 33 HB2 0.04 0.15 0.24 -0.04 3.95 4.34 2jrsA12 SER 33 HB3 0.06 -0.11 -0.03 -0.04 3.93 3.81 2jrsA12 LEU 34 H -0.00 0.55 0.27 -0.55 8.37 8.64 2jrsA12 LEU 34 HA -0.01 0.08 0.36 -0.75 4.35 4.03 2jrsA12 LEU 34 HB2 -0.06 -0.14 0.13 -0.04 1.64 1.53 2jrsA12 LEU 34 HB3 -0.05 0.07 0.04 -0.04 1.64 1.66 2jrsA12 LEU 34 HG -0.05 0.10 -0.14 -0.04 1.64 1.50 2jrsA12 LEU 34 HD13 -0.07 0.01 -0.24 -0.04 0.93 0.59 2jrsA12 LEU 34 HD23 -0.01 0.01 -0.23 -0.04 0.89 0.61 2jrsA12 HIS 35 H 0.08 0.38 0.24 -0.55 8.41 8.57 2jrsA12 HIS 35 HA 0.04 0.20 0.49 -0.75 4.63 4.61 2jrsA12 HIS 35 HB2 0.05 0.05 0.13 -0.04 3.26 3.45 2jrsA12 HIS 35 HB3 0.03 0.07 0.07 -0.04 3.20 3.33 2jrsA12 HIS 35 HD2 0.02 0.08 0.11 -0.04 6.97 7.14 2jrsA12 HIS 35 HE1 0.02 0.02 0.02 -0.04 7.75 7.77 2jrsA12 PHE 36 H 0.07 0.59 -0.14 -0.55 8.34 8.30 2jrsA12 PHE 36 HA -0.07 -0.05 0.30 -0.75 4.62 4.05 2jrsA12 PHE 36 HB2 -0.02 0.10 -0.02 -0.04 3.15 3.17 2jrsA12 PHE 36 HB3 -0.01 0.18 -0.17 -0.04 3.06 3.02 2jrsA12 PHE 36 HD2 -0.02 -0.05 0.07 -0.04 7.28 7.23 2jrsA12 PHE 36 HE2 -0.01 -0.04 0.02 -0.04 7.38 7.31 2jrsA12 PHE 36 HZ -0.01 -0.00 0.01 -0.04 7.32 7.28 2jrsA12 ASN 37 H -0.33 -0.10 -0.91 -0.55 8.53 6.64 2jrsA12 ASN 37 HA -0.35 0.22 0.82 -0.75 4.76 4.69 2jrsA12 ASN 37 HB2 -0.32 0.13 -0.11 -0.04 2.88 2.54 2jrsA12 ASN 37 HB3 -0.83 -0.03 -0.05 -0.04 2.79 1.84 2jrsA12 ASN 37 HD21 -0.14 -0.04 -0.11 -0.04 7.03 6.70 2jrsA12 ASN 37 HD22 -0.05 -0.00 0.02 -0.04 7.74 7.66 2jrsA12 ILE 38 H -0.20 -0.03 -0.14 -0.55 8.25 7.33 2jrsA12 ILE 38 HA -0.08 0.20 0.86 -0.75 4.18 4.40 2jrsA12 ILE 38 HB -0.05 -0.08 0.01 -0.04 1.89 1.72 2jrsA12 ILE 38 HG12 -0.17 -0.20 -0.05 -0.04 1.49 1.03 2jrsA12 ILE 38 HG13 0.01 0.13 -0.07 -0.04 1.21 1.23 2jrsA12 ILE 38 HG23 0.01 0.04 -0.15 -0.04 0.93 0.79 2jrsA12 ILE 38 HD13 -0.03 0.07 -0.23 -0.04 0.88 0.65 2jrsA12 THR 39 H -0.05 0.18 0.11 -0.55 8.28 7.97 2jrsA12 THR 39 HA -0.06 0.22 0.61 -0.75 4.39 4.41 2jrsA12 THR 39 HB -0.04 -0.03 0.11 -0.04 4.32 4.32 2jrsA12 THR 39 HG23 -0.08 0.08 -0.10 -0.04 1.22 1.08 2jrsA12 GLU 40 H -0.04 0.25 0.13 -0.55 8.60 8.39 2jrsA12 GLU 40 HA -0.05 0.10 0.40 -0.75 4.29 3.98 2jrsA12 GLU 40 HB2 -0.03 0.05 0.01 -0.04 2.09 2.08 2jrsA12 GLU 40 HB3 -0.04 0.07 0.05 -0.04 1.99 2.03 2jrsA12 GLU 40 HG2 -0.02 0.13 0.07 -0.04 2.34 2.48 2jrsA12 GLU 40 HG3 -0.03 -0.03 0.04 -0.04 2.34 2.28 2jrsA12 ASP 41 H -0.02 0.06 -0.23 -0.55 8.40 7.66 2jrsA12 ASP 41 HA -0.01 0.15 0.37 -0.75 4.63 4.38 2jrsA12 ASP 41 HB2 -0.02 0.02 0.07 -0.04 2.71 2.74 2jrsA12 ASP 41 HB3 -0.01 -0.02 0.01 -0.04 2.70 2.63 2jrsA12 MET 42 H -0.01 0.02 -0.29 -0.55 8.47 7.64 2jrsA12 MET 42 HA 0.03 0.14 0.50 -0.75 4.52 4.44 2jrsA12 MET 42 HB2 0.01 -0.01 0.12 -0.04 2.15 2.23 2jrsA12 MET 42 HB3 0.04 0.08 -0.02 -0.04 2.03 2.10 2jrsA12 MET 42 HG2 -0.01 -0.11 0.05 -0.04 2.63 2.51 2jrsA12 MET 42 HG3 -0.01 0.08 0.07 -0.04 2.56 2.66 2jrsA12 MET 42 HE3 -0.01 0.02 -0.01 -0.04 2.10 2.05 2jrsA12 LEU 43 H 0.01 0.47 -0.16 -0.55 8.37 8.15 2jrsA12 LEU 43 HA 0.17 0.06 0.36 -0.75 4.35 4.19 2jrsA12 LEU 43 HB2 -0.06 0.09 0.07 -0.04 1.64 1.70 2jrsA12 LEU 43 HB3 -0.18 -0.01 -0.08 -0.04 1.64 1.34 2jrsA12 LEU 43 HG -0.01 0.13 -0.12 -0.04 1.64 1.60 2jrsA12 LEU 43 HD13 -0.08 -0.03 -0.22 -0.04 0.93 0.55 2jrsA12 LEU 43 HD23 0.04 -0.00 -0.13 -0.04 0.89 0.76 2jrsA12 ARG 44 H 0.01 0.52 -0.30 -0.55 8.46 8.14 2jrsA12 ARG 44 HA 0.03 -0.00 0.37 -0.75 4.34 3.99 2jrsA12 ARG 44 HB2 -0.02 -0.01 0.07 -0.04 1.90 1.90 2jrsA12 ARG 44 HB3 0.01 0.12 0.15 -0.04 1.80 2.04 2jrsA12 ARG 44 HG2 0.02 0.02 -0.23 -0.04 1.67 1.44 2jrsA12 ARG 44 HG3 -0.01 0.02 -0.01 -0.04 1.67 1.62 2jrsA12 ARG 44 HD2 -0.01 0.05 -0.02 -0.04 3.22 3.20 2jrsA12 ARG 44 HD3 -0.02 -0.04 -0.03 -0.04 3.22 3.08 2jrsA12 GLY 45 H 0.05 0.47 -0.16 -0.55 8.43 8.24 2jrsA12 GLY 45 HA2 0.04 0.02 0.33 -0.51 4.01 3.90 2jrsA12 GLY 45 HA3 0.05 0.02 0.31 -0.51 4.01 3.88 2jrsA12 ILE 46 H 0.14 0.34 -0.44 -0.55 8.25 7.75 2jrsA12 ILE 46 HA -0.01 0.09 0.52 -0.75 4.18 4.02 2jrsA12 ILE 46 HB 0.24 0.03 0.08 -0.04 1.89 2.19 2jrsA12 ILE 46 HG12 0.11 0.23 0.00 -0.04 1.49 1.79 2jrsA12 ILE 46 HG13 0.15 -0.09 -0.07 -0.04 1.21 1.16 2jrsA12 ILE 46 HG23 -0.37 -0.01 -0.12 -0.04 0.93 0.39 2jrsA12 ILE 46 HD13 0.08 0.00 -0.08 -0.04 0.88 0.84 2jrsA12 PHE 47 H 0.42 0.47 -0.06 -0.55 8.34 8.62 2jrsA12 PHE 47 HA 0.36 0.09 0.47 -0.75 4.62 4.78 2jrsA12 PHE 47 HB2 0.11 0.11 0.05 -0.04 3.15 3.38 2jrsA12 PHE 47 HB3 0.46 -0.12 -0.07 -0.04 3.06 3.29 2jrsA12 PHE 47 HD2 0.21 0.12 -0.01 -0.04 7.28 7.56 2jrsA12 PHE 47 HE2 0.02 -0.04 -0.12 -0.04 7.38 7.20 2jrsA12 PHE 47 HZ -0.01 -0.02 -0.15 -0.04 7.32 7.10 2jrsA12 GLU 48 H 0.21 0.64 -0.11 -0.55 8.60 8.79 2jrsA12 GLU 48 HA 0.20 -0.09 0.16 -0.75 4.29 3.81 2jrsA12 GLU 48 HB2 0.08 0.26 0.06 -0.04 2.09 2.45 2jrsA12 GLU 48 HB3 0.05 -0.02 -0.10 -0.04 1.99 1.89 2jrsA12 GLU 48 HG2 0.06 0.10 0.06 -0.04 2.34 2.52 2jrsA12 GLU 48 HG3 0.05 -0.05 -0.08 -0.04 2.34 2.22 2jrsA12 PRO 49 HA -0.11 0.01 0.37 -0.51 4.44 4.19 2jrsA12 PRO 49 HB2 -0.65 0.05 -0.11 -0.04 2.28 1.54 2jrsA12 PRO 49 HB3 -0.30 -0.04 0.06 -0.04 2.02 1.70 2jrsA12 PRO 49 HG2 -0.14 0.11 0.04 -0.04 2.03 2.01 2jrsA12 PRO 49 HG3 -0.09 -0.04 0.05 -0.04 2.03 1.91 2jrsA12 PRO 49 HD2 0.06 0.06 -0.81 -0.04 3.68 2.96 2jrsA12 PRO 49 HD3 0.02 0.15 -0.06 -0.04 3.65 3.72 2jrsA12 PHE 50 H 0.17 0.34 -0.75 -0.55 8.34 7.55 2jrsA12 PHE 50 HA -0.02 0.11 0.74 -0.75 4.62 4.69 2jrsA12 PHE 50 HB2 0.02 0.12 0.06 -0.04 3.15 3.32 2jrsA12 PHE 50 HB3 -0.11 -0.07 0.06 -0.04 3.06 2.90 2jrsA12 PHE 50 HD2 -0.09 0.03 -0.04 -0.04 7.28 7.15 2jrsA12 PHE 50 HE2 -0.23 0.06 -0.07 -0.04 7.38 7.09 2jrsA12 PHE 50 HZ -0.21 0.01 -0.09 -0.04 7.32 6.98 2jrsA12 GLY 51 H 0.30 0.34 0.01 -0.55 8.43 8.53 2jrsA12 GLY 51 HA2 0.15 0.11 0.46 -0.51 4.01 4.22 2jrsA12 GLY 51 HA3 0.33 -0.23 0.37 -0.51 4.01 3.96 2jrsA12 ARG 52 H 0.21 -0.08 0.16 -0.55 8.46 8.20 2jrsA12 ARG 52 HA 0.06 0.28 0.82 -0.75 4.34 4.75 2jrsA12 ARG 52 HB2 0.05 0.03 0.01 -0.04 1.90 1.95 2jrsA12 ARG 52 HB3 0.05 -0.17 0.07 -0.04 1.80 1.72 2jrsA12 ARG 52 HG2 -0.00 0.16 -0.30 -0.04 1.67 1.48 2jrsA12 ARG 52 HG3 0.02 0.04 0.03 -0.04 1.67 1.71 2jrsA12 ARG 52 HD2 0.02 -0.08 -0.08 -0.04 3.22 3.04 2jrsA12 ARG 52 HD3 0.01 0.03 -0.05 -0.04 3.22 3.17 2jrsA12 ILE 53 H -0.02 -0.16 0.08 -0.55 8.25 7.60 2jrsA12 ILE 53 HA -0.60 -0.00 0.37 -0.75 4.18 3.19 2jrsA12 ILE 53 HB -0.12 0.31 0.33 -0.04 1.89 2.37 2jrsA12 ILE 53 HG12 -0.67 -0.04 -0.22 -0.04 1.49 0.53 2jrsA12 ILE 53 HG13 -0.04 -0.03 -0.65 -0.04 1.21 0.45 2jrsA12 ILE 53 HG23 -0.26 -0.03 -0.26 -0.04 0.93 0.33 2jrsA12 ILE 53 HD13 0.04 -0.02 -0.16 -0.04 0.88 0.71 2jrsA12 GLU 54 H -0.20 0.49 0.33 -0.55 8.60 8.68 2jrsA12 GLU 54 HA -0.05 0.13 0.46 -0.75 4.29 4.08 2jrsA12 GLU 54 HB2 -0.04 0.01 -0.02 -0.04 2.09 2.00 2jrsA12 GLU 54 HB3 -0.02 0.04 0.00 -0.04 1.99 1.97 2jrsA12 GLU 54 HG2 -0.02 -0.14 0.01 -0.04 2.34 2.14 2jrsA12 GLU 54 HG3 0.01 0.06 -0.11 -0.04 2.34 2.26 2jrsA12 SER 55 H -0.12 0.25 0.15 -0.55 8.46 8.19 2jrsA12 SER 55 HA -0.05 0.17 0.60 -0.75 4.49 4.45 2jrsA12 SER 55 HB2 -0.03 0.01 -0.01 -0.04 3.95 3.88 2jrsA12 SER 55 HB3 -0.03 0.11 -0.18 -0.04 3.93 3.79 2jrsA12 ILE 56 H -0.05 0.24 0.06 -0.55 8.25 7.95 2jrsA12 ILE 56 HA -0.07 0.25 0.99 -0.75 4.18 4.59 2jrsA12 ILE 56 HB -0.06 -0.02 0.13 -0.04 1.89 1.89 2jrsA12 ILE 56 HG12 -0.19 0.03 -0.12 -0.04 1.49 1.16 2jrsA12 ILE 56 HG13 -0.12 -0.02 -0.34 -0.04 1.21 0.69 2jrsA12 ILE 56 HG23 -0.09 -0.02 -0.20 -0.04 0.93 0.58 2jrsA12 ILE 56 HD13 -0.11 0.00 -0.11 -0.04 0.88 0.62 2jrsA12 GLN 57 H 0.04 0.74 0.22 -0.55 8.47 8.92 2jrsA12 GLN 57 HA 0.03 0.15 0.94 -0.75 4.36 4.72 2jrsA12 GLN 57 HB2 0.04 0.01 0.04 -0.04 2.15 2.20 2jrsA12 GLN 57 HB3 0.15 -0.00 0.23 -0.04 2.02 2.35 2jrsA12 GLN 57 HG2 0.07 0.01 -0.02 -0.04 2.40 2.41 2jrsA12 GLN 57 HG3 0.14 -0.04 -0.28 -0.04 2.39 2.17 2jrsA12 GLN 57 HE21 0.04 -0.01 -0.02 -0.04 6.97 6.93 2jrsA12 GLN 57 HE22 0.02 0.01 0.02 -0.04 7.69 7.70 2jrsA12 LEU 58 H 0.02 0.23 0.17 -0.55 8.37 8.25 2jrsA12 LEU 58 HA 0.02 0.10 0.90 -0.75 4.35 4.62 2jrsA12 LEU 58 HB2 -0.02 -0.03 -0.02 -0.04 1.64 1.53 2jrsA12 LEU 58 HB3 -0.01 0.01 0.07 -0.04 1.64 1.67 2jrsA12 LEU 58 HG -0.04 0.03 -0.08 -0.04 1.64 1.50 2jrsA12 LEU 58 HD13 -0.04 0.02 -0.08 -0.04 0.93 0.78 2jrsA12 LEU 58 HD23 -0.03 0.01 -0.28 -0.04 0.89 0.55 2jrsA12 MET 59 H 0.03 0.53 0.41 -0.55 8.47 8.90 2jrsA12 MET 59 HA 0.08 0.11 0.71 -0.75 4.52 4.68 2jrsA12 MET 59 HB2 0.06 0.05 0.29 -0.04 2.15 2.52 2jrsA12 MET 59 HB3 0.18 0.00 0.05 -0.04 2.03 2.22 2jrsA12 MET 59 HG2 0.28 0.01 -0.08 -0.04 2.63 2.80 2jrsA12 MET 59 HG3 0.35 0.02 0.02 -0.04 2.56 2.91 2jrsA12 MET 59 HE3 0.26 0.00 -0.03 -0.04 2.10 2.29 2jrsA12 MET 60 H 0.03 0.31 0.24 -0.55 8.47 8.50 2jrsA12 MET 60 HA -0.03 0.17 0.81 -0.75 4.52 4.72 2jrsA12 MET 60 HB2 0.02 -0.06 -0.44 -0.04 2.15 1.63 2jrsA12 MET 60 HB3 -0.00 -0.03 -0.34 -0.04 2.03 1.62 2jrsA12 MET 60 HG2 0.01 0.11 0.01 -0.04 2.63 2.72 2jrsA12 MET 60 HG3 0.01 -0.05 -0.08 -0.04 2.56 2.40 2jrsA12 MET 60 HE3 0.01 0.01 0.01 -0.04 2.10 2.09 2jrsA12 ASP 61 H -0.01 0.71 0.07 -0.55 8.40 8.63 2jrsA12 ASP 61 HA 0.01 0.14 0.70 -0.75 4.63 4.73 2jrsA12 ASP 61 HB2 -0.01 0.01 0.20 -0.04 2.71 2.87 2jrsA12 ASP 61 HB3 -0.00 -0.10 0.22 -0.04 2.70 2.77 2jrsA12 SER 62 H 0.01 0.47 0.23 -0.55 8.46 8.62 2jrsA12 SER 62 HA 0.01 0.05 0.17 -0.75 4.49 3.97 2jrsA12 SER 62 HB2 0.01 0.00 0.06 -0.04 3.95 3.98 2jrsA12 SER 62 HB3 0.01 0.05 0.08 -0.04 3.93 4.03 2jrsA12 GLU 63 H 0.01 -0.03 -0.54 -0.55 8.60 7.49 2jrsA12 GLU 63 HA 0.00 0.10 0.49 -0.75 4.29 4.13 2jrsA12 GLU 63 HB2 -0.00 -0.10 0.06 -0.04 2.09 2.01 2jrsA12 GLU 63 HB3 0.00 0.07 0.05 -0.04 1.99 2.07 2jrsA12 GLU 63 HG2 0.01 -0.13 0.02 -0.04 2.34 2.20 2jrsA12 GLU 63 HG3 0.00 0.05 0.03 -0.04 2.34 2.38 2jrsA12 THR 64 H -0.00 0.09 0.02 -0.55 8.28 7.84 2jrsA12 THR 64 HA 0.00 0.06 0.26 -0.75 4.39 3.96 2jrsA12 THR 64 HB -0.00 0.33 0.32 -0.04 4.32 4.93 2jrsA12 THR 64 HG23 -0.01 -0.04 -0.28 -0.04 1.22 0.85 2jrsA12 GLY 65 H -0.01 -0.08 0.25 -0.55 8.43 8.03 2jrsA12 GLY 65 HA2 -0.06 0.14 0.54 -0.51 4.01 4.12 2jrsA12 GLY 65 HA3 -0.03 -0.03 0.38 -0.51 4.01 3.82 2jrsA12 ARG 66 H -0.00 0.32 -0.09 -0.55 8.46 8.14 2jrsA12 ARG 66 HA 0.05 -0.00 0.07 -0.75 4.34 3.71 2jrsA12 ARG 66 HB2 -0.07 0.34 -0.11 -0.04 1.90 2.02 2jrsA12 ARG 66 HB3 0.29 -0.15 0.10 -0.04 1.80 2.00 2jrsA12 ARG 66 HG2 0.11 -0.05 -0.13 -0.04 1.67 1.56 2jrsA12 ARG 66 HG3 -0.00 0.04 -0.67 -0.04 1.67 1.00 2jrsA12 ARG 66 HD2 -0.34 0.05 -0.11 -0.04 3.22 2.78 2jrsA12 ARG 66 HD3 0.22 -0.05 -0.05 -0.04 3.22 3.30 2jrsA12 SER 67 H 0.22 0.15 0.12 -0.55 8.46 8.40 2jrsA12 SER 67 HA -0.01 -0.02 0.38 -0.75 4.49 4.08 2jrsA12 SER 67 HB2 0.05 0.01 0.10 -0.04 3.95 4.08 2jrsA12 SER 67 HB3 0.18 0.01 0.21 -0.04 3.93 4.29 2jrsA12 LYS 68 H -0.14 0.50 0.57 -0.55 8.42 8.80 2jrsA12 LYS 68 HA -0.14 0.13 0.54 -0.75 4.32 4.11 2jrsA12 LYS 68 HB2 -0.58 0.08 0.22 -0.04 1.87 1.56 2jrsA12 LYS 68 HB3 -0.53 -0.01 0.08 -0.04 1.79 1.29 2jrsA12 LYS 68 HG2 -0.05 0.02 0.02 -0.04 1.46 1.40 2jrsA12 LYS 68 HG3 -0.08 -0.09 0.02 -0.04 1.46 1.27 2jrsA12 LYS 68 HD2 0.01 -0.10 -0.33 -0.04 1.69 1.23 2jrsA12 LYS 68 HD3 0.10 0.03 -0.06 -0.04 1.68 1.71 2jrsA12 LYS 68 HE2 0.02 -0.10 -0.35 -0.04 2.99 2.52 2jrsA12 LYS 68 HE3 0.09 0.02 -0.12 -0.04 2.99 2.93 2jrsA12 GLY 69 H -0.27 0.04 0.07 -0.55 8.43 7.73 2jrsA12 GLY 69 HA2 -0.07 0.30 0.41 -0.51 4.01 4.14 2jrsA12 GLY 69 HA3 -0.10 0.26 0.89 -0.51 4.01 4.55 2jrsA12 TYR 70 H -0.62 0.15 0.22 -0.55 8.29 7.48 2jrsA12 TYR 70 HA -0.19 0.26 1.18 -0.75 4.56 5.05 2jrsA12 TYR 70 HB2 -0.20 0.04 0.02 -0.04 3.06 2.88 2jrsA12 TYR 70 HB3 -0.17 0.04 -0.01 -0.04 2.98 2.79 2jrsA12 TYR 70 HD2 0.06 0.01 -0.15 -0.04 7.15 7.03 2jrsA12 TYR 70 HE2 0.08 0.03 -0.05 -0.04 6.85 6.87 2jrsA12 GLY 71 H -0.23 0.79 0.47 -0.55 8.43 8.91 2jrsA12 GLY 71 HA2 0.01 0.10 0.87 -0.51 4.01 4.48 2jrsA12 GLY 71 HA3 -0.07 -0.04 0.38 -0.51 4.01 3.77 2jrsA12 PHE 72 H 0.20 0.75 0.37 -0.55 8.34 9.11 2jrsA12 PHE 72 HA 0.03 0.38 1.17 -0.75 4.62 5.45 2jrsA12 PHE 72 HB2 0.03 -0.05 0.19 -0.04 3.15 3.28 2jrsA12 PHE 72 HB3 0.04 -0.00 -0.04 -0.04 3.06 3.02 2jrsA12 PHE 72 HD2 0.11 0.02 -0.10 -0.04 7.28 7.27 2jrsA12 PHE 72 HE2 0.07 -0.00 -0.07 -0.04 7.38 7.33 2jrsA12 PHE 72 HZ -0.04 0.02 -0.06 -0.04 7.32 7.19 2jrsA12 ILE 73 H 0.01 0.68 0.33 -0.55 8.25 8.73 2jrsA12 ILE 73 HA -0.11 0.22 1.11 -0.75 4.18 4.66 2jrsA12 ILE 73 HB -0.25 -0.00 0.12 -0.04 1.89 1.71 2jrsA12 ILE 73 HG12 -0.27 -0.02 -0.15 -0.04 1.49 1.01 2jrsA12 ILE 73 HG13 -0.29 -0.04 -0.28 -0.04 1.21 0.56 2jrsA12 ILE 73 HG23 -0.47 0.01 -0.20 -0.04 0.93 0.23 2jrsA12 ILE 73 HD13 -0.98 0.01 -0.15 -0.04 0.88 -0.28 2jrsA12 THR 74 H -0.11 0.76 0.35 -0.55 8.28 8.73 2jrsA12 THR 74 HA 0.08 0.13 0.80 -0.75 4.39 4.65 2jrsA12 THR 74 HB -0.04 -0.09 0.14 -0.04 4.32 4.29 2jrsA12 THR 74 HG23 0.03 0.00 -0.28 -0.04 1.22 0.93 2jrsA12 PHE 75 H 0.27 0.80 0.37 -0.55 8.34 9.23 2jrsA12 PHE 75 HA 0.04 -0.04 1.00 -0.75 4.62 4.86 2jrsA12 PHE 75 HB2 0.04 0.16 0.17 -0.04 3.15 3.48 2jrsA12 PHE 75 HB3 0.05 -0.12 0.11 -0.04 3.06 3.05 2jrsA12 PHE 75 HD2 0.07 -0.02 -0.00 -0.04 7.28 7.28 2jrsA12 PHE 75 HE2 0.16 0.06 -0.16 -0.04 7.38 7.41 2jrsA12 PHE 75 HZ 0.41 0.08 -0.13 -0.04 7.32 7.64 2jrsA12 SER 76 H 0.14 0.10 0.18 -0.55 8.46 8.33 2jrsA12 SER 76 HA 0.07 0.14 0.52 -0.75 4.49 4.46 2jrsA12 SER 76 HB2 0.05 0.03 0.10 -0.04 3.95 4.09 2jrsA12 SER 76 HB3 0.08 -0.05 0.12 -0.04 3.93 4.03 2jrsA12 ASP 77 H 0.17 -0.01 -0.06 -0.55 8.40 7.96 2jrsA12 ASP 77 HA 0.05 0.28 0.88 -0.75 4.63 5.09 2jrsA12 ASP 77 HB2 0.06 0.11 0.03 -0.04 2.71 2.88 2jrsA12 ASP 77 HB3 0.07 -0.04 0.14 -0.04 2.70 2.83 2jrsA12 SER 78 H 0.02 0.29 0.19 -0.55 8.46 8.42 2jrsA12 SER 78 HA 0.01 0.11 0.41 -0.75 4.49 4.27 2jrsA12 SER 78 HB2 0.01 0.15 0.06 -0.04 3.95 4.14 2jrsA12 SER 78 HB3 -0.00 0.00 0.12 -0.04 3.93 4.01 2jrsA12 GLU 79 H -0.01 0.10 -0.04 -0.55 8.60 8.10 2jrsA12 GLU 79 HA -0.04 0.13 0.42 -0.75 4.29 4.05 2jrsA12 GLU 79 HB2 -0.01 -0.02 0.09 -0.04 2.09 2.11 2jrsA12 GLU 79 HB3 -0.01 0.10 0.04 -0.04 1.99 2.07 2jrsA12 GLU 79 HG2 -0.01 0.06 0.04 -0.04 2.34 2.38 2jrsA12 GLU 79 HG3 -0.00 -0.09 0.10 -0.04 2.34 2.31 2jrsA12 CYS 80 H -0.03 0.03 -0.19 -0.55 8.50 7.76 2jrsA12 CYS 80 HA -0.05 0.17 0.44 -0.75 4.58 4.38 2jrsA12 CYS 80 HB2 -0.03 -0.05 0.05 -0.04 2.97 2.89 2jrsA12 CYS 80 HB3 -0.01 0.16 -0.07 -0.04 2.97 3.01 2jrsA12 ALA 81 H -0.21 0.21 -0.42 -0.55 8.40 7.44 2jrsA12 ALA 81 HA -0.94 0.05 0.44 -0.75 4.34 3.14 2jrsA12 ALA 81 HB3 -0.07 0.04 0.07 -0.04 1.41 1.41 2jrsA12 LYS 82 H -0.13 0.53 -0.07 -0.55 8.42 8.20 2jrsA12 LYS 82 HA -0.08 0.01 0.46 -0.75 4.32 3.95 2jrsA12 LYS 82 HB2 -0.07 0.09 0.22 -0.04 1.87 2.07 2jrsA12 LYS 82 HB3 -0.06 -0.00 0.01 -0.04 1.79 1.70 2jrsA12 LYS 82 HG2 -0.04 -0.03 0.04 -0.04 1.46 1.39 2jrsA12 LYS 82 HG3 -0.05 0.13 0.08 -0.04 1.46 1.58 2jrsA12 LYS 82 HD2 -0.04 -0.02 -0.03 -0.04 1.69 1.57 2jrsA12 LYS 82 HD3 -0.03 -0.06 -0.05 -0.04 1.68 1.50 2jrsA12 LYS 82 HE2 -0.03 0.02 -0.01 -0.04 2.99 2.93 2jrsA12 LYS 82 HE3 -0.03 0.00 0.00 -0.04 2.99 2.92 2jrsA12 LYS 83 H -0.14 0.60 -0.10 -0.55 8.42 8.23 2jrsA12 LYS 83 HA -0.09 0.02 0.38 -0.75 4.32 3.88 2jrsA12 LYS 83 HB2 -0.02 -0.01 0.11 -0.04 1.87 1.91 2jrsA12 LYS 83 HB3 -0.03 0.08 0.13 -0.04 1.79 1.93 2jrsA12 LYS 83 HG2 0.31 0.03 -0.17 -0.04 1.46 1.59 2jrsA12 LYS 83 HG3 0.08 -0.03 0.03 -0.04 1.46 1.49 2jrsA12 LYS 83 HD2 0.07 -0.05 0.00 -0.04 1.69 1.67 2jrsA12 LYS 83 HD3 0.20 0.06 0.02 -0.04 1.68 1.92 2jrsA12 LYS 83 HE2 0.15 0.04 -0.04 -0.04 2.99 3.10 2jrsA12 LYS 83 HE3 0.08 -0.03 -0.01 -0.04 2.99 2.99 2jrsA12 ALA 84 H -0.48 0.43 -0.29 -0.55 8.40 7.52 2jrsA12 ALA 84 HA -2.13 0.08 0.44 -0.75 4.34 1.98 2jrsA12 ALA 84 HB3 -0.60 0.02 0.09 -0.04 1.41 0.87 2jrsA12 LEU 85 H -0.27 0.67 -0.07 -0.55 8.37 8.16 2jrsA12 LEU 85 HA -0.06 -0.04 0.27 -0.75 4.35 3.76 2jrsA12 LEU 85 HB2 -0.02 -0.01 0.04 -0.04 1.64 1.61 2jrsA12 LEU 85 HB3 -0.07 0.06 0.18 -0.04 1.64 1.77 2jrsA12 LEU 85 HG 0.03 0.10 -0.17 -0.04 1.64 1.56 2jrsA12 LEU 85 HD13 0.09 -0.07 -0.16 -0.04 0.93 0.76 2jrsA12 LEU 85 HD23 0.01 -0.00 -0.20 -0.04 0.89 0.66 2jrsA12 GLU 86 H -0.14 0.69 -0.10 -0.55 8.60 8.50 2jrsA12 GLU 86 HA -0.04 0.02 0.33 -0.75 4.29 3.84 2jrsA12 GLU 86 HB2 -0.05 -0.04 0.11 -0.04 2.09 2.07 2jrsA12 GLU 86 HB3 -0.07 0.06 0.08 -0.04 1.99 2.02 2jrsA12 GLU 86 HG2 -0.02 0.04 -0.08 -0.04 2.34 2.24 2jrsA12 GLU 86 HG3 -0.02 -0.03 0.07 -0.04 2.34 2.32 2jrsA12 GLN 87 H -0.21 0.36 -0.31 -0.55 8.47 7.75 2jrsA12 GLN 87 HA -0.01 0.09 0.57 -0.75 4.36 4.25 2jrsA12 GLN 87 HB2 -0.13 0.25 0.17 -0.04 2.15 2.39 2jrsA12 GLN 87 HB3 0.10 -0.06 -0.00 -0.04 2.02 2.02 2jrsA12 GLN 87 HG2 0.15 -0.04 0.01 -0.04 2.40 2.48 2jrsA12 GLN 87 HG3 0.06 -0.04 0.02 -0.04 2.39 2.39 2jrsA12 GLN 87 HE21 0.02 0.04 0.09 -0.04 6.97 7.08 2jrsA12 GLN 87 HE22 -0.02 -0.11 0.01 -0.04 7.69 7.53 2jrsA12 LEU 88 H -0.24 0.47 -0.13 -0.55 8.37 7.93 2jrsA12 LEU 88 HA -0.07 0.11 0.66 -0.75 4.35 4.30 2jrsA12 LEU 88 HB2 -0.36 0.07 -0.02 -0.04 1.64 1.30 2jrsA12 LEU 88 HB3 -0.28 -0.15 0.03 -0.04 1.64 1.20 2jrsA12 LEU 88 HG -0.63 0.10 -0.01 -0.04 1.64 1.06 2jrsA12 LEU 88 HD13 -1.29 -0.03 -0.15 -0.04 0.93 -0.57 2jrsA12 LEU 88 HD23 -0.48 0.02 -0.11 -0.04 0.89 0.28 2jrsA12 ASN 89 H -0.05 0.42 -0.14 -0.55 8.53 8.21 2jrsA12 ASN 89 HA 0.03 -0.04 0.70 -0.75 4.76 4.69 2jrsA12 ASN 89 HB2 -0.01 0.16 0.21 -0.04 2.88 3.20 2jrsA12 ASN 89 HB3 0.02 -0.06 0.09 -0.04 2.79 2.80 2jrsA12 ASN 89 HD21 0.00 -0.06 0.01 -0.04 7.03 6.94 2jrsA12 ASN 89 HD22 0.03 0.12 0.13 -0.04 7.74 7.97 2jrsA12 GLY 90 H 0.06 0.51 0.48 -0.55 8.43 8.93 2jrsA12 GLY 90 HA2 0.04 -0.15 0.37 -0.51 4.01 3.76 2jrsA12 GLY 90 HA3 0.04 0.17 0.73 -0.51 4.01 4.43 2jrsA12 PHE 91 H 0.17 0.45 0.13 -0.55 8.34 8.53 2jrsA12 PHE 91 HA -0.00 0.16 0.80 -0.75 4.62 4.83 2jrsA12 PHE 91 HB2 -0.02 0.14 0.10 -0.04 3.15 3.33 2jrsA12 PHE 91 HB3 -0.02 -0.04 0.25 -0.04 3.06 3.21 2jrsA12 PHE 91 HD2 0.01 -0.02 -0.05 -0.04 7.28 7.19 2jrsA12 PHE 91 HE2 0.02 -0.04 -0.07 -0.04 7.38 7.25 2jrsA12 PHE 91 HZ 0.01 -0.01 -0.06 -0.04 7.32 7.22 2jrsA12 GLU 92 H -0.26 0.27 -0.02 -0.55 8.60 8.05 2jrsA12 GLU 92 HA -0.09 0.32 0.23 -0.75 4.29 4.00 2jrsA12 GLU 92 HB2 -0.19 0.05 0.09 -0.04 2.09 2.00 2jrsA12 GLU 92 HB3 -0.12 -0.09 -0.13 -0.04 1.99 1.61 2jrsA12 GLU 92 HG2 -0.06 0.04 -0.17 -0.04 2.34 2.11 2jrsA12 GLU 92 HG3 -0.05 -0.07 -0.52 -0.04 2.34 1.66 2jrsA12 LEU 93 H -0.02 0.49 0.29 -0.55 8.37 8.59 2jrsA12 LEU 93 HA -0.10 0.14 0.52 -0.75 4.35 4.15 2jrsA12 LEU 93 HB2 0.36 0.09 0.06 -0.04 1.64 2.11 2jrsA12 LEU 93 HB3 0.14 -0.09 0.18 -0.04 1.64 1.83 2jrsA12 LEU 93 HG 0.10 -0.00 -0.23 -0.04 1.64 1.47 2jrsA12 LEU 93 HD13 0.24 0.01 -0.03 -0.04 0.93 1.11 2jrsA12 LEU 93 HD23 0.15 -0.02 -0.09 -0.04 0.89 0.88 2jrsA12 ALA 94 H 0.06 0.18 0.07 -0.55 8.40 8.16 2jrsA12 ALA 94 HA 0.06 0.18 0.56 -0.75 4.34 4.39 2jrsA12 ALA 94 HB3 0.21 0.01 0.12 -0.04 1.41 1.71 2jrsA12 GLY 95 H -0.04 0.41 -0.98 -0.55 8.43 7.28 2jrsA12 GLY 95 HA2 -0.05 0.06 0.15 -0.51 4.01 3.66 2jrsA12 GLY 95 HA3 -0.03 0.08 0.46 -0.51 4.01 4.01 2jrsA12 ARG 96 H -0.02 -0.03 -0.45 -0.55 8.46 7.41 2jrsA12 ARG 96 HA -0.02 0.22 0.77 -0.75 4.34 4.55 2jrsA12 ARG 96 HB2 0.03 -0.11 -0.07 -0.04 1.90 1.71 2jrsA12 ARG 96 HB3 0.00 0.06 -0.00 -0.04 1.80 1.82 2jrsA12 ARG 96 HG2 -0.05 0.01 -0.06 -0.04 1.67 1.53 2jrsA12 ARG 96 HG3 -0.06 0.11 -0.63 -0.04 1.67 1.05 2jrsA12 ARG 96 HD2 -0.29 0.01 -0.02 -0.04 3.22 2.88 2jrsA12 ARG 96 HD3 -0.08 -0.06 -0.02 -0.04 3.22 3.02 2jrsA12 PRO 97 HA 0.01 -0.01 0.17 -0.51 4.44 4.10 2jrsA12 PRO 97 HB2 0.02 0.04 -0.11 -0.04 2.28 2.19 2jrsA12 PRO 97 HB3 0.01 0.05 0.05 -0.04 2.02 2.09 2jrsA12 PRO 97 HG2 0.01 0.03 0.07 -0.04 2.03 2.09 2jrsA12 PRO 97 HG3 0.00 0.06 0.05 -0.04 2.03 2.10 2jrsA12 PRO 97 HD2 -0.01 0.11 0.22 -0.04 3.68 3.96 2jrsA12 PRO 97 HD3 -0.01 0.16 0.11 -0.04 3.65 3.86 2jrsA12 MET 98 H 0.06 0.01 0.09 -0.55 8.47 8.08 2jrsA12 MET 98 HA 0.07 0.14 0.82 -0.75 4.52 4.79 2jrsA12 MET 98 HB2 0.18 0.30 0.24 -0.04 2.15 2.82 2jrsA12 MET 98 HB3 0.13 -0.08 0.43 -0.04 2.03 2.48 2jrsA12 MET 98 HG2 0.11 0.07 -0.02 -0.04 2.63 2.75 2jrsA12 MET 98 HG3 0.09 -0.07 -0.33 -0.04 2.56 2.21 2jrsA12 MET 98 HE3 0.24 0.03 0.01 -0.04 2.10 2.33 2jrsA12 LYS 99 H 0.02 0.31 0.13 -0.55 8.42 8.33 2jrsA12 LYS 99 HA 0.03 0.13 0.85 -0.75 4.32 4.58 2jrsA12 LYS 99 HB2 -0.04 -0.07 0.38 -0.04 1.87 2.10 2jrsA12 LYS 99 HB3 0.02 -0.01 0.08 -0.04 1.79 1.84 2jrsA12 LYS 99 HG2 0.03 -0.03 -0.09 -0.04 1.46 1.33 2jrsA12 LYS 99 HG3 0.02 0.13 0.06 -0.04 1.46 1.63 2jrsA12 LYS 99 HD2 0.03 -0.03 0.09 -0.04 1.69 1.74 2jrsA12 LYS 99 HD3 0.04 -0.05 0.01 -0.04 1.68 1.63 2jrsA12 LYS 99 HE2 0.04 -0.06 -0.02 -0.04 2.99 2.92 2jrsA12 LYS 99 HE3 0.03 -0.03 -0.02 -0.04 2.99 2.93 2jrsA12 VAL 100 H 0.03 0.26 0.12 -0.55 8.24 8.10 2jrsA12 VAL 100 HA 0.02 0.28 1.06 -0.75 4.13 4.73 2jrsA12 VAL 100 HB 0.03 0.12 0.13 -0.04 2.12 2.36 2jrsA12 VAL 100 HG13 0.13 -0.02 -0.18 -0.04 0.97 0.85 2jrsA12 VAL 100 HG23 0.09 -0.00 -0.36 -0.04 0.95 0.64 2jrsA12 GLY 101 H 0.08 0.77 0.31 -0.55 8.43 9.04 2jrsA12 GLY 101 HA2 0.08 0.17 0.94 -0.51 4.01 4.68 2jrsA12 GLY 101 HA3 0.08 0.04 0.29 -0.51 4.01 3.91 2jrsA12 HIS 102 H 0.13 0.13 0.14 -0.55 8.41 8.26 2jrsA12 HIS 102 HA 0.10 0.06 0.61 -0.75 4.63 4.65 2jrsA12 HIS 102 HB2 0.05 0.04 0.09 -0.04 3.26 3.39 2jrsA12 HIS 102 HB3 0.04 -0.01 0.10 -0.04 3.20 3.29 2jrsA12 HIS 102 HD2 0.02 0.02 0.03 -0.04 6.97 7.00 2jrsA12 HIS 102 HE1 0.01 -0.18 -0.14 -0.04 7.75 7.39 2jrsA12 VAL 103 H 0.20 0.33 0.27 -0.55 8.24 8.48 2jrsA12 VAL 103 HA 0.07 0.03 0.48 -0.75 4.13 3.96 2jrsA12 VAL 103 HB 0.07 0.07 0.01 -0.04 2.12 2.22 2jrsA12 VAL 103 HG13 0.29 0.02 -0.11 -0.04 0.97 1.13 2jrsA12 VAL 103 HG23 0.11 0.02 0.06 -0.04 0.95 1.10 2jrsA12 THR 104 H -0.04 0.10 0.16 -0.55 8.28 7.95 2jrsA12 THR 104 HA 0.05 0.01 0.52 -0.75 4.39 4.22 2jrsA12 THR 104 HB -0.02 0.02 0.02 -0.04 4.32 4.30 2jrsA12 THR 104 HG23 -0.13 0.01 0.03 -0.04 1.22 1.09 2jrsA12 GLU 105 H 0.08 0.01 0.04 -0.55 8.60 8.17 2jrsA12 GLU 105 HA 0.00 0.17 0.50 -0.75 4.29 4.21 2jrsA12 GLU 105 HB2 0.03 0.15 -0.34 -0.04 2.09 1.88 2jrsA12 GLU 105 HB3 0.03 -0.31 0.15 -0.04 1.99 1.81 2jrsA12 GLU 105 HG2 -0.01 0.06 0.06 -0.04 2.34 2.41 2jrsA12 GLU 105 HG3 -0.01 0.01 -0.01 -0.04 2.34 2.30 2jrsA12 ARG 106 H 0.02 0.10 0.18 -0.55 8.46 8.21 2jrsA12 ARG 106 HA 0.01 0.25 0.72 -0.75 4.34 4.57 2jrsA12 ARG 106 HB2 -0.01 0.01 -0.14 -0.04 1.90 1.72 2jrsA12 ARG 106 HB3 -0.01 0.01 0.02 -0.04 1.80 1.79 2jrsA12 ARG 106 HG2 -0.00 0.01 0.15 -0.04 1.67 1.79 2jrsA12 ARG 106 HG3 0.00 0.06 0.12 -0.04 1.67 1.81 2jrsA12 ARG 106 HD2 -0.01 -0.00 -0.00 -0.04 3.22 3.16 2jrsA12 ARG 106 HD3 -0.01 -0.01 0.02 -0.04 3.22 3.18 2jrsA12 THR 107 H 0.03 -0.07 0.16 -0.55 8.28 7.85 2jrsA12 THR 107 HA -0.03 0.20 0.63 -0.75 4.39 4.44 2jrsA12 THR 107 HB -0.15 0.04 0.08 -0.04 4.32 4.25 2jrsA12 THR 107 HG23 -0.02 -0.01 0.03 -0.04 1.22 1.17 2jrsA12 ASP 108 H 0.07 -0.09 -0.26 -0.55 8.40 7.57 2jrsA12 ASP 108 HA 0.11 0.11 0.10 -0.75 4.63 4.19 2jrsA12 ASP 108 HB2 0.06 0.06 -0.05 -0.04 2.71 2.73 2jrsA12 ASP 108 HB3 0.08 0.07 0.01 -0.04 2.70 2.82