============================================================================= 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 -32.992 -4.732 -6.260 -99.200 -91.000 HIS 4 0.900 -26.434 -10.249 -6.679 -99.200 -91.000 HIS 5 0.900 -26.818 -2.919 -7.741 -99.200 -91.000 HIS 6 0.900 -19.341 -3.878 -1.131 -99.200 -91.000 HIS 7 0.900 -26.132 0.574 -3.196 -99.200 -91.000 HIS 8 0.900 -26.282 -3.350 0.979 -99.200 -91.000 HIS 10 0.900 -24.060 4.918 8.711 -99.200 -91.000 TYR 30 0.840 -2.425 2.999 8.190 -99.200 -91.000 HIS 35 0.900 13.545 2.159 5.418 -99.200 -91.000 PHE 36 1.000 11.232 7.998 10.801 -99.200 -91.000 PHE 47 1.000 0.406 -1.686 -2.247 -99.200 -91.000 PHE 50 1.000 -0.948 -7.637 -5.217 -99.200 -91.000 TYR 70 0.840 1.847 5.944 10.381 -99.200 -91.000 PHE 72 1.000 -3.799 7.003 4.983 -99.200 -91.000 PHE 75 1.000 -4.684 -0.306 -5.178 -99.200 -91.000 PHE 91 1.000 6.801 -8.804 0.168 -99.200 -91.000 HIS 102 0.900 -10.685 -3.101 6.292 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2jrsA14 MET 1 HA 0.06 -0.08 0.19 -0.75 4.52 3.93 2jrsA14 MET 1 HB2 0.07 0.01 0.04 -0.04 2.15 2.22 2jrsA14 MET 1 HB3 0.13 -0.02 0.10 -0.04 2.03 2.20 2jrsA14 MET 1 HG2 0.14 -0.03 -0.35 -0.04 2.63 2.34 2jrsA14 MET 1 HG3 0.08 0.01 -0.09 -0.04 2.56 2.51 2jrsA14 MET 1 HE3 0.05 -0.00 -0.06 -0.04 2.10 2.05 2jrsA14 GLY 2 H 0.04 0.10 0.03 -0.55 8.43 8.06 2jrsA14 GLY 2 HA2 -0.09 0.09 0.47 -0.51 4.01 3.97 2jrsA14 GLY 2 HA3 0.01 -0.01 0.36 -0.51 4.01 3.86 2jrsA14 HIS 3 H -0.25 0.46 0.33 -0.55 8.41 8.40 2jrsA14 HIS 3 HA 0.07 0.00 0.39 -0.75 4.63 4.34 2jrsA14 HIS 3 HB2 0.22 -0.06 -0.03 -0.04 3.26 3.35 2jrsA14 HIS 3 HB3 0.09 0.03 0.04 -0.04 3.20 3.32 2jrsA14 HIS 3 HD2 0.06 -0.06 -0.02 -0.04 6.97 6.91 2jrsA14 HIS 3 HE1 0.02 -0.01 0.06 -0.04 7.75 7.78 2jrsA14 HIS 4 H -0.19 0.14 0.09 -0.55 8.41 7.90 2jrsA14 HIS 4 HA 0.12 0.20 0.93 -0.75 4.63 5.13 2jrsA14 HIS 4 HB2 0.04 -0.01 0.03 -0.04 3.26 3.29 2jrsA14 HIS 4 HB3 0.02 0.06 -0.09 -0.04 3.20 3.16 2jrsA14 HIS 4 HD2 0.02 0.37 0.12 -0.04 6.97 7.44 2jrsA14 HIS 4 HE1 -0.01 -0.03 0.04 -0.04 7.75 7.70 2jrsA14 HIS 5 H 0.27 0.23 0.03 -0.55 8.41 8.39 2jrsA14 HIS 5 HA 0.01 0.17 0.89 -0.75 4.63 4.94 2jrsA14 HIS 5 HB2 -0.27 0.08 0.05 -0.04 3.26 3.08 2jrsA14 HIS 5 HB3 0.01 -0.08 0.09 -0.04 3.20 3.18 2jrsA14 HIS 5 HD2 0.08 -0.07 -0.29 -0.04 6.97 6.64 2jrsA14 HIS 5 HE1 0.00 0.01 -0.01 -0.04 7.75 7.71 2jrsA14 HIS 6 H 0.16 0.13 0.15 -0.55 8.41 8.31 2jrsA14 HIS 6 HA 0.08 0.15 0.25 -0.75 4.63 4.37 2jrsA14 HIS 6 HB2 0.04 0.02 0.07 -0.04 3.26 3.36 2jrsA14 HIS 6 HB3 0.05 0.01 0.08 -0.04 3.20 3.29 2jrsA14 HIS 6 HD2 0.06 0.04 0.03 -0.04 6.97 7.05 2jrsA14 HIS 6 HE1 0.02 0.01 -0.00 -0.04 7.75 7.73 2jrsA14 HIS 7 H -0.12 0.02 -0.21 -0.55 8.41 7.56 2jrsA14 HIS 7 HA -0.16 -0.01 0.40 -0.75 4.63 4.10 2jrsA14 HIS 7 HB2 -0.11 0.04 0.06 -0.04 3.26 3.21 2jrsA14 HIS 7 HB3 -0.05 0.05 0.12 -0.04 3.20 3.28 2jrsA14 HIS 7 HD2 0.02 -0.04 0.05 -0.04 6.97 6.96 2jrsA14 HIS 7 HE1 -0.14 0.02 0.01 -0.04 7.75 7.60 2jrsA14 HIS 8 H -0.18 0.25 0.43 -0.55 8.41 8.36 2jrsA14 HIS 8 HA -0.02 0.14 0.55 -0.75 4.63 4.55 2jrsA14 HIS 8 HB2 -0.12 0.05 0.03 -0.04 3.26 3.18 2jrsA14 HIS 8 HB3 -0.05 -0.04 0.19 -0.04 3.20 3.26 2jrsA14 HIS 8 HD2 -0.03 -0.06 0.08 -0.04 6.97 6.91 2jrsA14 HIS 8 HE1 -0.06 0.05 0.00 -0.04 7.75 7.70 2jrsA14 SER 9 H -0.02 0.11 0.12 -0.55 8.46 8.13 2jrsA14 SER 9 HA 0.03 0.17 0.42 -0.75 4.49 4.36 2jrsA14 SER 9 HB2 0.02 0.04 0.13 -0.04 3.95 4.11 2jrsA14 SER 9 HB3 0.03 0.02 0.24 -0.04 3.93 4.18 2jrsA14 HIS 10 H 0.08 0.13 -0.83 -0.55 8.41 7.25 2jrsA14 HIS 10 HA 0.02 0.03 0.25 -0.75 4.63 4.18 2jrsA14 HIS 10 HB2 0.01 0.01 -0.17 -0.04 3.26 3.08 2jrsA14 HIS 10 HB3 0.01 0.18 0.21 -0.04 3.20 3.56 2jrsA14 HIS 10 HD2 0.01 -0.04 -0.26 -0.04 6.97 6.64 2jrsA14 HIS 10 HE1 0.01 -0.00 -0.01 -0.04 7.75 7.70 2jrsA14 MET 11 H 0.13 0.65 -0.31 -0.55 8.47 8.39 2jrsA14 MET 11 HA 0.11 -0.00 0.46 -0.75 4.52 4.33 2jrsA14 MET 11 HB2 0.05 -0.03 0.11 -0.04 2.15 2.23 2jrsA14 MET 11 HB3 0.04 -0.01 0.01 -0.04 2.03 2.03 2jrsA14 MET 11 HG2 0.06 -0.02 0.07 -0.04 2.63 2.70 2jrsA14 MET 11 HG3 0.07 0.14 0.15 -0.04 2.56 2.88 2jrsA14 MET 11 HE3 0.01 0.00 0.04 -0.04 2.10 2.11 2jrsA14 ALA 12 H 0.02 0.19 0.28 -0.55 8.40 8.35 2jrsA14 ALA 12 HA -0.01 0.13 0.48 -0.75 4.34 4.18 2jrsA14 ALA 12 HB3 -0.04 0.02 -0.11 -0.04 1.41 1.24 2jrsA14 ALA 13 H -0.03 0.22 0.04 -0.55 8.40 8.08 2jrsA14 ALA 13 HA -0.01 0.09 0.68 -0.75 4.34 4.34 2jrsA14 ALA 13 HB3 -0.03 0.03 0.02 -0.04 1.41 1.39 2jrsA14 ALA 14 H -0.01 0.42 -0.04 -0.55 8.40 8.22 2jrsA14 ALA 14 HA -0.03 0.09 0.18 -0.75 4.34 3.82 2jrsA14 ALA 14 HB3 -0.01 0.00 0.06 -0.04 1.41 1.43 2jrsA14 MET 15 H -0.01 0.00 -0.23 -0.55 8.47 7.68 2jrsA14 MET 15 HA -0.01 0.09 0.39 -0.75 4.52 4.23 2jrsA14 MET 15 HB2 -0.01 -0.00 0.06 -0.04 2.15 2.16 2jrsA14 MET 15 HB3 -0.01 -0.10 0.02 -0.04 2.03 1.89 2jrsA14 MET 15 HG2 -0.01 0.00 -0.20 -0.04 2.63 2.38 2jrsA14 MET 15 HG3 -0.01 0.03 0.02 -0.04 2.56 2.56 2jrsA14 MET 15 HE3 -0.01 0.00 -0.03 -0.04 2.10 2.03 2jrsA14 ALA 16 H -0.02 -0.02 -0.33 -0.55 8.40 7.49 2jrsA14 ALA 16 HA -0.02 0.17 0.40 -0.75 4.34 4.13 2jrsA14 ALA 16 HB3 -0.01 -0.00 -0.00 -0.04 1.41 1.35 2jrsA14 ASN 17 H -0.02 0.08 -0.05 -0.55 8.53 8.00 2jrsA14 ASN 17 HA -0.02 0.09 0.37 -0.75 4.76 4.44 2jrsA14 ASN 17 HB2 -0.03 0.25 -0.07 -0.04 2.88 2.99 2jrsA14 ASN 17 HB3 -0.02 -0.17 0.05 -0.04 2.79 2.60 2jrsA14 ASN 17 HD21 -0.04 0.11 0.08 -0.04 7.03 7.13 2jrsA14 ASN 17 HD22 -0.04 -0.00 -0.05 -0.04 7.74 7.61 2jrsA14 ASN 18 H -0.02 0.19 0.05 -0.55 8.53 8.20 2jrsA14 ASN 18 HA -0.01 0.06 0.38 -0.75 4.76 4.44 2jrsA14 ASN 18 HB2 -0.01 0.05 -0.03 -0.04 2.88 2.85 2jrsA14 ASN 18 HB3 -0.01 0.06 0.02 -0.04 2.79 2.81 2jrsA14 ASN 18 HD21 -0.01 0.04 -0.03 -0.04 7.03 6.99 2jrsA14 ASN 18 HD22 -0.01 0.04 -0.05 -0.04 7.74 7.68 2jrsA14 LEU 19 H -0.01 0.46 0.47 -0.55 8.37 8.74 2jrsA14 LEU 19 HA -0.01 0.11 0.57 -0.75 4.35 4.27 2jrsA14 LEU 19 HB2 -0.01 0.02 0.24 -0.04 1.64 1.85 2jrsA14 LEU 19 HB3 -0.01 -0.00 0.05 -0.04 1.64 1.64 2jrsA14 LEU 19 HG -0.01 -0.04 0.06 -0.04 1.64 1.61 2jrsA14 LEU 19 HD13 -0.01 0.00 0.02 -0.04 0.93 0.90 2jrsA14 LEU 19 HD23 -0.01 0.02 -0.09 -0.04 0.89 0.77 2jrsA14 GLN 20 H -0.01 0.33 0.05 -0.55 8.47 8.29 2jrsA14 GLN 20 HA -0.02 0.09 0.54 -0.75 4.36 4.22 2jrsA14 GLN 20 HB2 -0.02 -0.00 -0.07 -0.04 2.15 2.01 2jrsA14 GLN 20 HB3 -0.01 0.02 0.14 -0.04 2.02 2.12 2jrsA14 GLN 20 HG2 -0.01 -0.00 -0.28 -0.04 2.40 2.06 2jrsA14 GLN 20 HG3 -0.02 0.04 -0.17 -0.04 2.39 2.19 2jrsA14 GLN 20 HE21 -0.03 0.04 -0.09 -0.04 6.97 6.86 2jrsA14 GLN 20 HE22 -0.02 -0.00 -0.04 -0.04 7.69 7.58 2jrsA14 LYS 21 H -0.01 0.25 0.09 -0.55 8.42 8.19 2jrsA14 LYS 21 HA -0.00 0.23 0.85 -0.75 4.32 4.63 2jrsA14 LYS 21 HB2 -0.00 -0.00 0.08 -0.04 1.87 1.90 2jrsA14 LYS 21 HB3 -0.00 -0.01 -0.02 -0.04 1.79 1.72 2jrsA14 LYS 21 HG2 -0.00 0.05 -0.04 -0.04 1.46 1.42 2jrsA14 LYS 21 HG3 -0.01 -0.03 -0.31 -0.04 1.46 1.08 2jrsA14 LYS 21 HD2 -0.01 0.01 -0.05 -0.04 1.69 1.60 2jrsA14 LYS 21 HD3 -0.00 -0.01 -0.04 -0.04 1.68 1.59 2jrsA14 LYS 21 HE2 -0.01 -0.01 -0.07 -0.04 2.99 2.87 2jrsA14 LYS 21 HE3 -0.01 -0.00 -0.04 -0.04 2.99 2.91 2jrsA14 GLY 22 H -0.01 0.09 0.08 -0.55 8.43 8.05 2jrsA14 GLY 22 HA2 0.01 0.02 0.35 -0.51 4.01 3.88 2jrsA14 GLY 22 HA3 0.00 0.07 0.30 -0.51 4.01 3.88 2jrsA14 SER 23 H 0.00 0.48 0.26 -0.55 8.46 8.66 2jrsA14 SER 23 HA -0.01 0.09 0.43 -0.75 4.49 4.25 2jrsA14 SER 23 HB2 0.00 0.07 0.05 -0.04 3.95 4.03 2jrsA14 SER 23 HB3 0.01 -0.13 0.16 -0.04 3.93 3.93 2jrsA14 ALA 24 H 0.02 0.01 0.02 -0.55 8.40 7.91 2jrsA14 ALA 24 HA 0.05 0.20 0.83 -0.75 4.34 4.67 2jrsA14 ALA 24 HB3 0.04 -0.02 0.10 -0.04 1.41 1.49 2jrsA14 GLY 25 H 0.04 0.04 -0.01 -0.55 8.43 7.96 2jrsA14 GLY 25 HA2 0.04 0.05 0.25 -0.51 4.01 3.84 2jrsA14 GLY 25 HA3 0.07 0.13 0.59 -0.51 4.01 4.29 2jrsA14 PRO 26 HA 0.07 0.18 0.55 -0.51 4.44 4.74 2jrsA14 PRO 26 HB2 0.04 0.01 -0.07 -0.04 2.28 2.23 2jrsA14 PRO 26 HB3 0.04 -0.01 0.04 -0.04 2.02 2.04 2jrsA14 PRO 26 HG2 0.03 0.05 0.09 -0.04 2.03 2.16 2jrsA14 PRO 26 HG3 0.02 0.03 0.02 -0.04 2.03 2.07 2jrsA14 PRO 26 HD2 0.03 0.12 0.14 -0.04 3.68 3.94 2jrsA14 PRO 26 HD3 0.03 0.03 0.13 -0.04 3.65 3.80 2jrsA14 MET 27 H 0.12 0.45 0.20 -0.55 8.47 8.69 2jrsA14 MET 27 HA 0.10 0.15 0.72 -0.75 4.52 4.74 2jrsA14 MET 27 HB2 0.08 0.02 -0.01 -0.04 2.15 2.20 2jrsA14 MET 27 HB3 0.12 -0.06 0.03 -0.04 2.03 2.08 2jrsA14 MET 27 HG2 0.05 0.00 0.00 -0.04 2.63 2.64 2jrsA14 MET 27 HG3 0.11 0.02 -0.25 -0.04 2.56 2.41 2jrsA14 MET 27 HE3 0.04 0.01 0.01 -0.04 2.10 2.12 2jrsA14 ARG 28 H 0.13 0.22 0.14 -0.55 8.46 8.40 2jrsA14 ARG 28 HA 0.18 0.18 0.81 -0.75 4.34 4.76 2jrsA14 ARG 28 HB2 0.10 0.02 -0.09 -0.04 1.90 1.89 2jrsA14 ARG 28 HB3 0.16 0.00 0.00 -0.04 1.80 1.93 2jrsA14 ARG 28 HG2 0.30 0.04 -0.26 -0.04 1.67 1.72 2jrsA14 ARG 28 HG3 0.13 -0.02 -0.31 -0.04 1.67 1.42 2jrsA14 ARG 28 HD2 0.03 0.02 -0.12 -0.04 3.22 3.11 2jrsA14 ARG 28 HD3 0.06 -0.02 -0.13 -0.04 3.22 3.09 2jrsA14 LEU 29 H 0.23 0.75 0.34 -0.55 8.37 9.13 2jrsA14 LEU 29 HA 0.18 0.16 0.86 -0.75 4.35 4.80 2jrsA14 LEU 29 HB2 0.23 -0.03 0.12 -0.04 1.64 1.92 2jrsA14 LEU 29 HB3 0.18 0.01 -0.07 -0.04 1.64 1.71 2jrsA14 LEU 29 HG 0.26 0.00 -0.10 -0.04 1.64 1.76 2jrsA14 LEU 29 HD13 0.15 0.03 -0.04 -0.04 0.93 1.03 2jrsA14 LEU 29 HD23 0.10 0.02 -0.28 -0.04 0.89 0.69 2jrsA14 TYR 30 H 0.16 0.70 0.36 -0.55 8.29 8.95 2jrsA14 TYR 30 HA -0.39 0.19 0.99 -0.75 4.56 4.59 2jrsA14 TYR 30 HB2 -0.08 -0.01 0.05 -0.04 3.06 2.98 2jrsA14 TYR 30 HB3 -0.07 0.01 0.31 -0.04 2.98 3.19 2jrsA14 TYR 30 HD2 -0.73 -0.03 -0.02 -0.04 7.15 6.33 2jrsA14 TYR 30 HE2 -0.31 0.03 -0.05 -0.04 6.85 6.48 2jrsA14 VAL 31 H -0.38 0.79 0.34 -0.55 8.24 8.44 2jrsA14 VAL 31 HA -0.19 0.34 0.89 -0.75 4.13 4.42 2jrsA14 VAL 31 HB -0.16 -0.05 0.24 -0.04 2.12 2.11 2jrsA14 VAL 31 HG13 0.02 -0.02 -0.18 -0.04 0.97 0.74 2jrsA14 VAL 31 HG23 0.05 0.01 -0.14 -0.04 0.95 0.82 2jrsA14 GLY 32 H -0.38 0.81 0.23 -0.55 8.43 8.54 2jrsA14 GLY 32 HA2 -0.09 0.12 1.17 -0.51 4.01 4.70 2jrsA14 GLY 32 HA3 -0.25 0.01 0.38 -0.51 4.01 3.64 2jrsA14 SER 33 H -0.10 0.12 0.20 -0.55 8.46 8.14 2jrsA14 SER 33 HA -0.06 0.09 0.35 -0.75 4.49 4.12 2jrsA14 SER 33 HB2 -0.02 0.09 0.26 -0.04 3.95 4.24 2jrsA14 SER 33 HB3 -0.01 0.16 0.20 -0.04 3.93 4.23 2jrsA14 LEU 34 H -0.17 0.60 0.30 -0.55 8.37 8.56 2jrsA14 LEU 34 HA -0.07 0.12 0.46 -0.75 4.35 4.11 2jrsA14 LEU 34 HB2 -0.19 -0.15 -0.03 -0.04 1.64 1.24 2jrsA14 LEU 34 HB3 -0.14 -0.06 -0.08 -0.04 1.64 1.32 2jrsA14 LEU 34 HG -0.12 0.06 -0.11 -0.04 1.64 1.43 2jrsA14 LEU 34 HD13 -0.08 0.02 -0.21 -0.04 0.93 0.62 2jrsA14 LEU 34 HD23 -0.03 0.01 -0.19 -0.04 0.89 0.64 2jrsA14 HIS 35 H -0.09 0.19 0.06 -0.55 8.41 8.03 2jrsA14 HIS 35 HA -0.27 0.18 0.38 -0.75 4.63 4.17 2jrsA14 HIS 35 HB2 -0.03 0.05 0.12 -0.04 3.26 3.35 2jrsA14 HIS 35 HB3 -0.07 0.09 0.08 -0.04 3.20 3.26 2jrsA14 HIS 35 HD2 -0.02 -0.01 0.08 -0.04 6.97 6.97 2jrsA14 HIS 35 HE1 0.02 0.01 0.04 -0.04 7.75 7.78 2jrsA14 PHE 36 H -0.38 0.56 -0.06 -0.55 8.34 7.90 2jrsA14 PHE 36 HA -0.09 -0.04 0.21 -0.75 4.62 3.95 2jrsA14 PHE 36 HB2 -0.01 0.17 -0.25 -0.04 3.15 3.02 2jrsA14 PHE 36 HB3 -0.03 -0.02 0.14 -0.04 3.06 3.10 2jrsA14 PHE 36 HD2 -0.02 0.01 -0.05 -0.04 7.28 7.18 2jrsA14 PHE 36 HE2 -0.03 0.03 0.01 -0.04 7.38 7.35 2jrsA14 PHE 36 HZ -0.02 0.00 -0.00 -0.04 7.32 7.25 2jrsA14 ASN 37 H -0.30 -0.05 -1.11 -0.55 8.53 6.53 2jrsA14 ASN 37 HA -0.06 0.09 0.43 -0.75 4.76 4.46 2jrsA14 ASN 37 HB2 -0.01 0.15 -0.24 -0.04 2.88 2.75 2jrsA14 ASN 37 HB3 -0.16 0.03 0.07 -0.04 2.79 2.69 2jrsA14 ASN 37 HD21 -0.03 -0.01 0.10 -0.04 7.03 7.04 2jrsA14 ASN 37 HD22 0.00 -0.03 -0.02 -0.04 7.74 7.66 2jrsA14 ILE 38 H -0.12 0.19 -0.09 -0.55 8.25 7.68 2jrsA14 ILE 38 HA -0.07 0.16 0.60 -0.75 4.18 4.12 2jrsA14 ILE 38 HB -0.09 -0.05 0.03 -0.04 1.89 1.74 2jrsA14 ILE 38 HG12 -0.30 -0.17 -0.43 -0.04 1.49 0.54 2jrsA14 ILE 38 HG13 -0.05 0.02 -0.05 -0.04 1.21 1.09 2jrsA14 ILE 38 HG23 0.00 0.02 -0.14 -0.04 0.93 0.77 2jrsA14 ILE 38 HD13 0.01 0.08 0.09 -0.04 0.88 1.02 2jrsA14 THR 39 H -0.01 0.15 0.05 -0.55 8.28 7.93 2jrsA14 THR 39 HA -0.02 0.22 0.50 -0.75 4.39 4.33 2jrsA14 THR 39 HB -0.00 0.01 0.13 -0.04 4.32 4.41 2jrsA14 THR 39 HG23 -0.01 0.06 -0.04 -0.04 1.22 1.20 2jrsA14 GLU 40 H -0.01 0.24 0.14 -0.55 8.60 8.42 2jrsA14 GLU 40 HA -0.04 0.10 0.35 -0.75 4.29 3.94 2jrsA14 GLU 40 HB2 -0.02 0.04 0.04 -0.04 2.09 2.12 2jrsA14 GLU 40 HB3 -0.04 0.02 0.01 -0.04 1.99 1.94 2jrsA14 GLU 40 HG2 -0.03 -0.01 -0.11 -0.04 2.34 2.16 2jrsA14 GLU 40 HG3 -0.01 0.00 0.07 -0.04 2.34 2.36 2jrsA14 ASP 41 H -0.00 0.05 -0.28 -0.55 8.40 7.63 2jrsA14 ASP 41 HA 0.01 0.13 0.36 -0.75 4.63 4.36 2jrsA14 ASP 41 HB2 0.01 0.02 0.06 -0.04 2.71 2.76 2jrsA14 ASP 41 HB3 0.01 -0.02 0.03 -0.04 2.70 2.68 2jrsA14 MET 42 H 0.02 0.04 -0.19 -0.55 8.47 7.79 2jrsA14 MET 42 HA 0.05 0.13 0.40 -0.75 4.52 4.35 2jrsA14 MET 42 HB2 0.04 -0.01 0.09 -0.04 2.15 2.23 2jrsA14 MET 42 HB3 0.07 0.08 -0.04 -0.04 2.03 2.10 2jrsA14 MET 42 HG2 0.04 0.05 0.03 -0.04 2.63 2.71 2jrsA14 MET 42 HG3 0.04 0.08 0.01 -0.04 2.56 2.65 2jrsA14 MET 42 HE3 0.02 0.04 -0.01 -0.04 2.10 2.11 2jrsA14 LEU 43 H 0.04 0.35 -0.23 -0.55 8.37 7.98 2jrsA14 LEU 43 HA 0.21 0.07 0.31 -0.75 4.35 4.18 2jrsA14 LEU 43 HB2 -0.05 0.03 0.06 -0.04 1.64 1.63 2jrsA14 LEU 43 HB3 -0.18 -0.01 -0.08 -0.04 1.64 1.33 2jrsA14 LEU 43 HG 0.01 0.09 -0.09 -0.04 1.64 1.61 2jrsA14 LEU 43 HD13 -0.08 -0.03 -0.22 -0.04 0.93 0.57 2jrsA14 LEU 43 HD23 0.08 0.00 -0.10 -0.04 0.89 0.83 2jrsA14 ARG 44 H 0.02 0.59 -0.20 -0.55 8.46 8.32 2jrsA14 ARG 44 HA 0.06 -0.04 0.34 -0.75 4.34 3.94 2jrsA14 ARG 44 HB2 -0.01 0.08 0.13 -0.04 1.90 2.06 2jrsA14 ARG 44 HB3 0.03 0.11 0.14 -0.04 1.80 2.04 2jrsA14 ARG 44 HG2 0.05 -0.00 -0.13 -0.04 1.67 1.55 2jrsA14 ARG 44 HG3 -0.01 -0.08 0.00 -0.04 1.67 1.54 2jrsA14 ARG 44 HD2 0.00 0.00 -0.03 -0.04 3.22 3.15 2jrsA14 ARG 44 HD3 -0.00 -0.03 -0.03 -0.04 3.22 3.12 2jrsA14 GLY 45 H 0.08 0.51 -0.17 -0.55 8.43 8.30 2jrsA14 GLY 45 HA2 0.07 -0.01 0.31 -0.51 4.01 3.87 2jrsA14 GLY 45 HA3 0.07 0.05 0.29 -0.51 4.01 3.91 2jrsA14 ILE 46 H 0.19 0.33 -0.45 -0.55 8.25 7.76 2jrsA14 ILE 46 HA 0.05 0.09 0.59 -0.75 4.18 4.15 2jrsA14 ILE 46 HB 0.32 0.06 0.12 -0.04 1.89 2.34 2jrsA14 ILE 46 HG12 0.08 -0.01 -0.04 -0.04 1.49 1.47 2jrsA14 ILE 46 HG13 0.13 0.24 0.01 -0.04 1.21 1.55 2jrsA14 ILE 46 HG23 -0.11 -0.02 -0.10 -0.04 0.93 0.67 2jrsA14 ILE 46 HD13 0.17 -0.04 -0.10 -0.04 0.88 0.87 2jrsA14 PHE 47 H 0.51 0.51 0.02 -0.55 8.34 8.83 2jrsA14 PHE 47 HA 0.41 0.08 0.39 -0.75 4.62 4.74 2jrsA14 PHE 47 HB2 0.21 0.03 0.02 -0.04 3.15 3.38 2jrsA14 PHE 47 HB3 0.55 -0.09 -0.07 -0.04 3.06 3.41 2jrsA14 PHE 47 HD2 0.19 0.17 -0.00 -0.04 7.28 7.60 2jrsA14 PHE 47 HE2 0.03 -0.03 -0.12 -0.04 7.38 7.22 2jrsA14 PHE 47 HZ 0.00 -0.02 -0.14 -0.04 7.32 7.11 2jrsA14 GLU 48 H 0.26 0.67 -0.10 -0.55 8.60 8.88 2jrsA14 GLU 48 HA 0.23 -0.15 0.17 -0.75 4.29 3.79 2jrsA14 GLU 48 HB2 0.09 0.14 0.02 -0.04 2.09 2.31 2jrsA14 GLU 48 HB3 0.08 0.00 -0.08 -0.04 1.99 1.95 2jrsA14 GLU 48 HG2 0.10 -0.21 0.01 -0.04 2.34 2.19 2jrsA14 GLU 48 HG3 0.11 0.19 -0.08 -0.04 2.34 2.52 2jrsA14 PRO 49 HA -0.08 0.02 0.29 -0.51 4.44 4.15 2jrsA14 PRO 49 HB2 -0.54 0.05 -0.08 -0.04 2.28 1.67 2jrsA14 PRO 49 HB3 -0.23 -0.03 0.06 -0.04 2.02 1.78 2jrsA14 PRO 49 HG2 -0.13 0.09 0.05 -0.04 2.03 2.01 2jrsA14 PRO 49 HG3 -0.07 -0.04 0.04 -0.04 2.03 1.92 2jrsA14 PRO 49 HD2 0.07 0.23 -0.64 -0.04 3.68 3.30 2jrsA14 PRO 49 HD3 0.04 0.10 -0.04 -0.04 3.65 3.71 2jrsA14 PHE 50 H 0.14 0.29 -0.75 -0.55 8.34 7.47 2jrsA14 PHE 50 HA -0.04 0.08 0.59 -0.75 4.62 4.50 2jrsA14 PHE 50 HB2 -0.04 0.11 0.08 -0.04 3.15 3.26 2jrsA14 PHE 50 HB3 -0.10 -0.09 0.04 -0.04 3.06 2.87 2jrsA14 PHE 50 HD2 -0.09 0.05 -0.02 -0.04 7.28 7.18 2jrsA14 PHE 50 HE2 -0.23 0.06 -0.06 -0.04 7.38 7.11 2jrsA14 PHE 50 HZ -0.26 -0.01 -0.06 -0.04 7.32 6.95 2jrsA14 GLY 51 H 0.23 0.29 -0.11 -0.55 8.43 8.29 2jrsA14 GLY 51 HA2 0.09 0.10 0.44 -0.51 4.01 4.13 2jrsA14 GLY 51 HA3 0.15 -0.18 0.41 -0.51 4.01 3.88 2jrsA14 ARG 52 H 0.28 0.13 0.17 -0.55 8.46 8.49 2jrsA14 ARG 52 HA 0.14 0.11 0.34 -0.75 4.34 4.18 2jrsA14 ARG 52 HB2 0.08 0.10 -0.17 -0.04 1.90 1.87 2jrsA14 ARG 52 HB3 0.08 -0.05 -0.07 -0.04 1.80 1.72 2jrsA14 ARG 52 HG2 0.05 -0.17 0.17 -0.04 1.67 1.68 2jrsA14 ARG 52 HG3 0.05 0.08 0.12 -0.04 1.67 1.89 2jrsA14 ARG 52 HD2 0.02 -0.01 0.03 -0.04 3.22 3.22 2jrsA14 ARG 52 HD3 0.04 -0.03 -0.01 -0.04 3.22 3.17 2jrsA14 ILE 53 H 0.03 0.17 0.10 -0.55 8.25 8.00 2jrsA14 ILE 53 HA -0.42 0.09 0.59 -0.75 4.18 3.69 2jrsA14 ILE 53 HB -0.06 0.02 0.07 -0.04 1.89 1.88 2jrsA14 ILE 53 HG12 -0.12 -0.03 -0.06 -0.04 1.49 1.24 2jrsA14 ILE 53 HG13 -0.45 0.01 -0.12 -0.04 1.21 0.62 2jrsA14 ILE 53 HG23 -0.17 0.01 -0.34 -0.04 0.93 0.39 2jrsA14 ILE 53 HD13 0.15 0.00 -0.24 -0.04 0.88 0.75 2jrsA14 GLU 54 H -0.30 0.45 0.33 -0.55 8.60 8.54 2jrsA14 GLU 54 HA -0.04 0.17 0.85 -0.75 4.29 4.51 2jrsA14 GLU 54 HB2 -0.02 -0.20 -0.01 -0.04 2.09 1.82 2jrsA14 GLU 54 HB3 -0.07 0.05 -0.09 -0.04 1.99 1.83 2jrsA14 GLU 54 HG2 -0.00 0.02 -0.01 -0.04 2.34 2.31 2jrsA14 GLU 54 HG3 0.01 -0.04 -0.16 -0.04 2.34 2.11 2jrsA14 SER 55 H -0.14 0.38 0.21 -0.55 8.46 8.36 2jrsA14 SER 55 HA -0.07 0.11 0.60 -0.75 4.49 4.38 2jrsA14 SER 55 HB2 -0.04 0.10 -0.10 -0.04 3.95 3.88 2jrsA14 SER 55 HB3 -0.04 -0.06 0.02 -0.04 3.93 3.81 2jrsA14 ILE 56 H -0.07 0.17 0.13 -0.55 8.25 7.93 2jrsA14 ILE 56 HA -0.10 0.12 0.98 -0.75 4.18 4.42 2jrsA14 ILE 56 HB -0.06 -0.01 0.06 -0.04 1.89 1.83 2jrsA14 ILE 56 HG12 -0.21 0.01 -0.08 -0.04 1.49 1.17 2jrsA14 ILE 56 HG13 -0.13 -0.04 -0.10 -0.04 1.21 0.91 2jrsA14 ILE 56 HG23 -0.09 -0.01 -0.07 -0.04 0.93 0.72 2jrsA14 ILE 56 HD13 -0.09 0.00 -0.02 -0.04 0.88 0.73 2jrsA14 GLN 57 H -0.01 0.45 0.26 -0.55 8.47 8.62 2jrsA14 GLN 57 HA 0.02 0.06 0.63 -0.75 4.36 4.32 2jrsA14 GLN 57 HB2 0.02 0.08 -0.12 -0.04 2.15 2.09 2jrsA14 GLN 57 HB3 0.11 0.04 0.10 -0.04 2.02 2.23 2jrsA14 GLN 57 HG2 0.02 -0.01 -0.04 -0.04 2.40 2.33 2jrsA14 GLN 57 HG3 0.11 -0.01 -0.25 -0.04 2.39 2.21 2jrsA14 GLN 57 HE21 0.01 -0.01 0.06 -0.04 6.97 6.99 2jrsA14 GLN 57 HE22 0.00 0.00 0.03 -0.04 7.69 7.68 2jrsA14 LEU 58 H 0.04 0.18 0.16 -0.55 8.37 8.20 2jrsA14 LEU 58 HA 0.05 0.10 1.06 -0.75 4.35 4.82 2jrsA14 LEU 58 HB2 0.03 0.01 0.11 -0.04 1.64 1.75 2jrsA14 LEU 58 HB3 0.02 0.08 0.05 -0.04 1.64 1.74 2jrsA14 LEU 58 HG -0.00 -0.11 -0.05 -0.04 1.64 1.44 2jrsA14 LEU 58 HD13 -0.01 -0.04 0.06 -0.04 0.93 0.90 2jrsA14 LEU 58 HD23 -0.03 0.01 -0.08 -0.04 0.89 0.75 2jrsA14 MET 59 H 0.11 0.66 0.26 -0.55 8.47 8.96 2jrsA14 MET 59 HA 0.21 0.17 0.75 -0.75 4.52 4.89 2jrsA14 MET 59 HB2 0.50 -0.01 -0.12 -0.04 2.15 2.48 2jrsA14 MET 59 HB3 0.34 -0.09 0.11 -0.04 2.03 2.34 2jrsA14 MET 59 HG2 0.50 0.01 -0.06 -0.04 2.63 3.04 2jrsA14 MET 59 HG3 0.35 -0.04 -0.12 -0.04 2.56 2.72 2jrsA14 MET 59 HE3 0.15 0.00 -0.05 -0.04 2.10 2.16 2jrsA14 MET 60 H 0.10 0.33 0.08 -0.55 8.47 8.43 2jrsA14 MET 60 HA 0.07 -0.17 0.81 -0.75 4.52 4.48 2jrsA14 MET 60 HB2 0.04 -0.21 -0.39 -0.04 2.15 1.55 2jrsA14 MET 60 HB3 0.04 0.15 -0.32 -0.04 2.03 1.86 2jrsA14 MET 60 HG2 0.05 0.07 -0.07 -0.04 2.63 2.64 2jrsA14 MET 60 HG3 0.04 0.03 -0.33 -0.04 2.56 2.26 2jrsA14 MET 60 HE3 0.02 0.02 -0.06 -0.04 2.10 2.04 2jrsA14 ASP 61 H 0.05 -0.03 0.03 -0.55 8.40 7.89 2jrsA14 ASP 61 HA 0.06 0.26 0.73 -0.75 4.63 4.92 2jrsA14 ASP 61 HB2 0.03 0.03 0.11 -0.04 2.71 2.84 2jrsA14 ASP 61 HB3 0.05 0.16 0.04 -0.04 2.70 2.92 2jrsA14 SER 62 H 0.03 0.23 0.15 -0.55 8.46 8.33 2jrsA14 SER 62 HA 0.02 0.17 0.45 -0.75 4.49 4.37 2jrsA14 SER 62 HB2 0.01 0.07 0.15 -0.04 3.95 4.14 2jrsA14 SER 62 HB3 0.02 0.03 0.08 -0.04 3.93 4.03 2jrsA14 GLU 63 H 0.02 -0.15 -0.56 -0.55 8.60 7.37 2jrsA14 GLU 63 HA 0.01 0.24 0.63 -0.75 4.29 4.42 2jrsA14 GLU 63 HB2 0.01 -0.18 0.14 -0.04 2.09 2.02 2jrsA14 GLU 63 HB3 0.00 0.10 0.01 -0.04 1.99 2.07 2jrsA14 GLU 63 HG2 0.01 0.10 -0.04 -0.04 2.34 2.37 2jrsA14 GLU 63 HG3 0.02 -0.15 -0.03 -0.04 2.34 2.14 2jrsA14 THR 64 H 0.00 -0.06 0.06 -0.55 8.28 7.74 2jrsA14 THR 64 HA -0.01 0.28 0.77 -0.75 4.39 4.68 2jrsA14 THR 64 HB -0.02 0.08 0.08 -0.04 4.32 4.43 2jrsA14 THR 64 HG23 -0.02 0.01 -0.05 -0.04 1.22 1.12 2jrsA14 GLY 65 H 0.01 -0.06 -0.11 -0.55 8.43 7.73 2jrsA14 GLY 65 HA2 0.02 0.19 0.30 -0.51 4.01 4.01 2jrsA14 GLY 65 HA3 0.01 0.12 0.35 -0.51 4.01 3.98 2jrsA14 ARG 66 H 0.02 -0.15 0.01 -0.55 8.46 7.79 2jrsA14 ARG 66 HA 0.01 0.31 0.90 -0.75 4.34 4.80 2jrsA14 ARG 66 HB2 -0.00 -0.17 0.20 -0.04 1.90 1.88 2jrsA14 ARG 66 HB3 0.00 0.14 0.07 -0.04 1.80 1.97 2jrsA14 ARG 66 HG2 -0.02 0.13 -0.13 -0.04 1.67 1.61 2jrsA14 ARG 66 HG3 -0.02 -0.12 -0.34 -0.04 1.67 1.14 2jrsA14 ARG 66 HD2 -0.09 -0.06 0.01 -0.04 3.22 3.04 2jrsA14 ARG 66 HD3 -0.08 0.06 0.01 -0.04 3.22 3.17 2jrsA14 SER 67 H 0.07 0.15 0.19 -0.55 8.46 8.33 2jrsA14 SER 67 HA 0.04 0.03 0.50 -0.75 4.49 4.31 2jrsA14 SER 67 HB2 0.03 0.34 0.00 -0.04 3.95 4.27 2jrsA14 SER 67 HB3 0.13 0.02 -0.11 -0.04 3.93 3.94 2jrsA14 LYS 68 H 0.02 0.73 0.49 -0.55 8.42 9.11 2jrsA14 LYS 68 HA 0.02 0.17 0.85 -0.75 4.32 4.62 2jrsA14 LYS 68 HB2 0.15 0.15 0.09 -0.04 1.87 2.22 2jrsA14 LYS 68 HB3 0.12 0.03 0.12 -0.04 1.79 2.03 2jrsA14 LYS 68 HG2 0.12 0.02 -0.02 -0.04 1.46 1.55 2jrsA14 LYS 68 HG3 0.11 -0.19 -0.32 -0.04 1.46 1.01 2jrsA14 LYS 68 HD2 0.14 -0.03 -0.10 -0.04 1.69 1.66 2jrsA14 LYS 68 HD3 0.21 0.03 -0.19 -0.04 1.68 1.69 2jrsA14 LYS 68 HE2 0.21 0.01 -0.04 -0.04 2.99 3.13 2jrsA14 LYS 68 HE3 0.53 -0.00 -0.04 -0.04 2.99 3.44 2jrsA14 GLY 69 H -0.21 -0.01 -0.02 -0.55 8.43 7.65 2jrsA14 GLY 69 HA2 -0.36 0.04 0.38 -0.51 4.01 3.57 2jrsA14 GLY 69 HA3 -0.61 0.25 0.76 -0.51 4.01 3.91 2jrsA14 TYR 70 H -0.25 0.11 0.16 -0.55 8.29 7.76 2jrsA14 TYR 70 HA -0.27 0.31 1.19 -0.75 4.56 5.04 2jrsA14 TYR 70 HB2 -0.01 -0.06 -0.03 -0.04 3.06 2.92 2jrsA14 TYR 70 HB3 -0.38 0.02 -0.01 -0.04 2.98 2.58 2jrsA14 TYR 70 HD2 -0.01 -0.06 -0.08 -0.04 7.15 6.96 2jrsA14 TYR 70 HE2 0.06 0.01 -0.05 -0.04 6.85 6.82 2jrsA14 GLY 71 H -0.32 0.56 0.30 -0.55 8.43 8.42 2jrsA14 GLY 71 HA2 0.01 -0.07 0.88 -0.51 4.01 4.32 2jrsA14 GLY 71 HA3 -0.10 0.03 0.41 -0.51 4.01 3.84 2jrsA14 PHE 72 H 0.20 0.55 0.27 -0.55 8.34 8.82 2jrsA14 PHE 72 HA 0.04 0.40 1.12 -0.75 4.62 5.43 2jrsA14 PHE 72 HB2 0.03 -0.03 0.11 -0.04 3.15 3.22 2jrsA14 PHE 72 HB3 0.04 0.02 -0.05 -0.04 3.06 3.03 2jrsA14 PHE 72 HD2 0.10 0.02 -0.18 -0.04 7.28 7.18 2jrsA14 PHE 72 HE2 0.10 -0.02 -0.12 -0.04 7.38 7.30 2jrsA14 PHE 72 HZ 0.03 0.02 -0.10 -0.04 7.32 7.22 2jrsA14 ILE 73 H 0.03 0.54 0.29 -0.55 8.25 8.56 2jrsA14 ILE 73 HA -0.11 0.11 1.08 -0.75 4.18 4.51 2jrsA14 ILE 73 HB -0.16 0.00 0.09 -0.04 1.89 1.78 2jrsA14 ILE 73 HG12 -0.26 -0.05 -0.14 -0.04 1.49 0.99 2jrsA14 ILE 73 HG13 -0.25 -0.00 -0.27 -0.04 1.21 0.64 2jrsA14 ILE 73 HG23 -0.57 0.00 -0.19 -0.04 0.93 0.13 2jrsA14 ILE 73 HD13 -0.96 0.01 -0.15 -0.04 0.88 -0.26 2jrsA14 THR 74 H -0.14 0.67 0.34 -0.55 8.28 8.60 2jrsA14 THR 74 HA 0.08 0.22 0.81 -0.75 4.39 4.75 2jrsA14 THR 74 HB -0.05 -0.06 0.19 -0.04 4.32 4.36 2jrsA14 THR 74 HG23 0.03 -0.00 -0.27 -0.04 1.22 0.93 2jrsA14 PHE 75 H 0.26 0.84 0.35 -0.55 8.34 9.24 2jrsA14 PHE 75 HA 0.04 0.08 0.98 -0.75 4.62 4.96 2jrsA14 PHE 75 HB2 0.05 0.09 0.10 -0.04 3.15 3.34 2jrsA14 PHE 75 HB3 0.05 -0.11 0.10 -0.04 3.06 3.06 2jrsA14 PHE 75 HD2 0.07 0.13 -0.02 -0.04 7.28 7.41 2jrsA14 PHE 75 HE2 0.12 0.03 -0.21 -0.04 7.38 7.27 2jrsA14 PHE 75 HZ 0.39 -0.00 -0.15 -0.04 7.32 7.52 2jrsA14 SER 76 H 0.16 0.23 0.15 -0.55 8.46 8.46 2jrsA14 SER 76 HA 0.07 0.09 0.51 -0.75 4.49 4.41 2jrsA14 SER 76 HB2 0.05 0.05 0.07 -0.04 3.95 4.08 2jrsA14 SER 76 HB3 0.08 0.01 0.09 -0.04 3.93 4.07 2jrsA14 ASP 77 H 0.15 0.06 -0.02 -0.55 8.40 8.04 2jrsA14 ASP 77 HA 0.05 0.22 0.86 -0.75 4.63 5.00 2jrsA14 ASP 77 HB2 0.05 0.13 0.06 -0.04 2.71 2.90 2jrsA14 ASP 77 HB3 0.06 -0.02 0.16 -0.04 2.70 2.86 2jrsA14 SER 78 H 0.02 0.28 0.17 -0.55 8.46 8.39 2jrsA14 SER 78 HA 0.03 0.10 0.43 -0.75 4.49 4.29 2jrsA14 SER 78 HB2 -0.06 -0.03 0.11 -0.04 3.95 3.93 2jrsA14 SER 78 HB3 -0.03 0.04 0.04 -0.04 3.93 3.95 2jrsA14 GLU 79 H -0.03 0.07 -0.15 -0.55 8.60 7.94 2jrsA14 GLU 79 HA -0.06 0.15 0.40 -0.75 4.29 4.03 2jrsA14 GLU 79 HB2 -0.02 -0.05 0.09 -0.04 2.09 2.07 2jrsA14 GLU 79 HB3 -0.03 0.10 -0.00 -0.04 1.99 2.01 2jrsA14 GLU 79 HG2 -0.07 0.05 -0.00 -0.04 2.34 2.28 2jrsA14 GLU 79 HG3 -0.06 -0.07 0.05 -0.04 2.34 2.22 2jrsA14 CYS 80 H -0.02 0.04 -0.12 -0.55 8.50 7.85 2jrsA14 CYS 80 HA -0.04 0.16 0.40 -0.75 4.58 4.34 2jrsA14 CYS 80 HB2 -0.00 -0.05 0.08 -0.04 2.97 2.97 2jrsA14 CYS 80 HB3 -0.01 0.05 -0.10 -0.04 2.97 2.86 2jrsA14 ALA 81 H -0.15 0.39 -0.35 -0.55 8.40 7.74 2jrsA14 ALA 81 HA -0.86 0.03 0.42 -0.75 4.34 3.17 2jrsA14 ALA 81 HB3 -0.04 0.04 0.02 -0.04 1.41 1.38 2jrsA14 LYS 82 H -0.10 0.50 -0.12 -0.55 8.42 8.14 2jrsA14 LYS 82 HA -0.05 -0.00 0.40 -0.75 4.32 3.92 2jrsA14 LYS 82 HB2 -0.04 0.04 0.14 -0.04 1.87 1.97 2jrsA14 LYS 82 HB3 -0.06 0.07 0.15 -0.04 1.79 1.91 2jrsA14 LYS 82 HG2 -0.03 0.01 -0.08 -0.04 1.46 1.32 2jrsA14 LYS 82 HG3 0.00 -0.03 0.08 -0.04 1.46 1.46 2jrsA14 LYS 82 HD2 -0.01 0.00 -0.00 -0.04 1.69 1.64 2jrsA14 LYS 82 HD3 -0.03 -0.01 0.00 -0.04 1.68 1.60 2jrsA14 LYS 82 HE2 -0.03 0.02 -0.04 -0.04 2.99 2.90 2jrsA14 LYS 82 HE3 -0.03 -0.00 -0.02 -0.04 2.99 2.90 2jrsA14 LYS 83 H -0.13 0.54 -0.25 -0.55 8.42 8.02 2jrsA14 LYS 83 HA -0.09 0.05 0.52 -0.75 4.32 4.05 2jrsA14 LYS 83 HB2 -0.02 -0.01 0.07 -0.04 1.87 1.86 2jrsA14 LYS 83 HB3 -0.05 0.08 0.15 -0.04 1.79 1.93 2jrsA14 LYS 83 HG2 0.22 0.00 -0.22 -0.04 1.46 1.41 2jrsA14 LYS 83 HG3 0.05 -0.02 0.01 -0.04 1.46 1.46 2jrsA14 LYS 83 HD2 0.06 -0.04 0.00 -0.04 1.69 1.67 2jrsA14 LYS 83 HD3 0.19 0.07 0.03 -0.04 1.68 1.93 2jrsA14 LYS 83 HE2 0.05 0.04 0.01 -0.04 2.99 3.04 2jrsA14 LYS 83 HE3 0.22 0.01 -0.04 -0.04 2.99 3.13 2jrsA14 ALA 84 H -0.44 0.60 -0.04 -0.55 8.40 7.97 2jrsA14 ALA 84 HA -2.06 0.05 0.42 -0.75 4.34 2.00 2jrsA14 ALA 84 HB3 -0.62 0.02 0.10 -0.04 1.41 0.87 2jrsA14 LEU 85 H -0.26 0.59 -0.22 -0.55 8.37 7.93 2jrsA14 LEU 85 HA -0.10 -0.04 0.41 -0.75 4.35 3.87 2jrsA14 LEU 85 HB2 -0.01 -0.05 -0.01 -0.04 1.64 1.52 2jrsA14 LEU 85 HB3 -0.05 0.13 0.16 -0.04 1.64 1.83 2jrsA14 LEU 85 HG 0.00 0.27 -0.00 -0.04 1.64 1.87 2jrsA14 LEU 85 HD13 0.09 -0.07 -0.12 -0.04 0.93 0.79 2jrsA14 LEU 85 HD23 0.01 0.00 -0.21 -0.04 0.89 0.65 2jrsA14 GLU 86 H -0.13 0.59 -0.12 -0.55 8.60 8.39 2jrsA14 GLU 86 HA -0.04 -0.02 0.29 -0.75 4.29 3.77 2jrsA14 GLU 86 HB2 -0.04 0.09 0.19 -0.04 2.09 2.28 2jrsA14 GLU 86 HB3 -0.06 0.04 0.17 -0.04 1.99 2.10 2jrsA14 GLU 86 HG2 -0.01 -0.06 0.01 -0.04 2.34 2.24 2jrsA14 GLU 86 HG3 -0.01 0.03 -0.01 -0.04 2.34 2.30 2jrsA14 GLN 87 H -0.21 0.39 -0.40 -0.55 8.47 7.71 2jrsA14 GLN 87 HA -0.01 0.11 0.71 -0.75 4.36 4.41 2jrsA14 GLN 87 HB2 -0.07 0.12 0.11 -0.04 2.15 2.26 2jrsA14 GLN 87 HB3 0.10 -0.04 -0.05 -0.04 2.02 1.98 2jrsA14 GLN 87 HG2 0.19 -0.04 -0.03 -0.04 2.40 2.48 2jrsA14 GLN 87 HG3 0.05 -0.00 0.01 -0.04 2.39 2.41 2jrsA14 GLN 87 HE21 -0.05 -0.12 -0.13 -0.04 6.97 6.63 2jrsA14 GLN 87 HE22 0.00 -0.12 0.01 -0.04 7.69 7.54 2jrsA14 LEU 88 H -0.27 0.55 0.06 -0.55 8.37 8.17 2jrsA14 LEU 88 HA -0.08 0.03 0.38 -0.75 4.35 3.92 2jrsA14 LEU 88 HB2 -0.34 0.09 0.08 -0.04 1.64 1.43 2jrsA14 LEU 88 HB3 -0.20 -0.14 0.05 -0.04 1.64 1.31 2jrsA14 LEU 88 HG -0.61 0.09 0.09 -0.04 1.64 1.17 2jrsA14 LEU 88 HD13 -1.20 -0.03 -0.11 -0.04 0.93 -0.46 2jrsA14 LEU 88 HD23 -0.28 0.00 -0.09 -0.04 0.89 0.48 2jrsA14 ASN 89 H -0.07 0.59 -0.02 -0.55 8.53 8.48 2jrsA14 ASN 89 HA 0.01 -0.03 0.74 -0.75 4.76 4.73 2jrsA14 ASN 89 HB2 -0.02 0.11 0.29 -0.04 2.88 3.22 2jrsA14 ASN 89 HB3 -0.01 0.05 0.19 -0.04 2.79 2.98 2jrsA14 ASN 89 HD21 -0.01 0.20 0.13 -0.04 7.03 7.31 2jrsA14 ASN 89 HD22 -0.01 -0.13 -0.05 -0.04 7.74 7.51 2jrsA14 GLY 90 H 0.04 0.67 0.45 -0.55 8.43 9.05 2jrsA14 GLY 90 HA2 0.02 -0.09 0.29 -0.51 4.01 3.73 2jrsA14 GLY 90 HA3 0.03 0.21 0.80 -0.51 4.01 4.53 2jrsA14 PHE 91 H 0.16 0.62 -0.07 -0.55 8.34 8.50 2jrsA14 PHE 91 HA -0.01 0.04 0.41 -0.75 4.62 4.31 2jrsA14 PHE 91 HB2 -0.02 0.16 0.12 -0.04 3.15 3.37 2jrsA14 PHE 91 HB3 -0.02 0.02 0.24 -0.04 3.06 3.26 2jrsA14 PHE 91 HD2 0.00 -0.03 -0.08 -0.04 7.28 7.13 2jrsA14 PHE 91 HE2 0.01 -0.05 -0.08 -0.04 7.38 7.23 2jrsA14 PHE 91 HZ 0.01 -0.02 -0.05 -0.04 7.32 7.22 2jrsA14 GLU 92 H -0.48 0.18 0.14 -0.55 8.60 7.89 2jrsA14 GLU 92 HA -0.22 0.21 0.37 -0.75 4.29 3.90 2jrsA14 GLU 92 HB2 -0.16 0.07 -0.03 -0.04 2.09 1.92 2jrsA14 GLU 92 HB3 -0.27 0.00 0.13 -0.04 1.99 1.81 2jrsA14 GLU 92 HG2 -0.16 -0.09 -0.33 -0.04 2.34 1.71 2jrsA14 GLU 92 HG3 -0.12 -0.05 -0.61 -0.04 2.34 1.52 2jrsA14 LEU 93 H -0.17 0.52 0.16 -0.55 8.37 8.34 2jrsA14 LEU 93 HA -0.19 0.16 0.59 -0.75 4.35 4.16 2jrsA14 LEU 93 HB2 0.22 0.06 0.01 -0.04 1.64 1.89 2jrsA14 LEU 93 HB3 0.06 -0.09 0.19 -0.04 1.64 1.76 2jrsA14 LEU 93 HG 0.09 0.01 -0.16 -0.04 1.64 1.54 2jrsA14 LEU 93 HD13 0.25 0.01 -0.04 -0.04 0.93 1.12 2jrsA14 LEU 93 HD23 0.15 -0.01 -0.05 -0.04 0.89 0.93 2jrsA14 ALA 94 H 0.01 0.18 0.09 -0.55 8.40 8.13 2jrsA14 ALA 94 HA -0.02 0.19 0.62 -0.75 4.34 4.37 2jrsA14 ALA 94 HB3 0.02 0.01 0.16 -0.04 1.41 1.55 2jrsA14 GLY 95 H -0.09 0.50 -0.59 -0.55 8.43 7.71 2jrsA14 GLY 95 HA2 -0.08 0.05 0.17 -0.51 4.01 3.64 2jrsA14 GLY 95 HA3 -0.07 0.07 0.44 -0.51 4.01 3.95 2jrsA14 ARG 96 H -0.08 -0.06 -0.64 -0.55 8.46 7.13 2jrsA14 ARG 96 HA -0.05 0.22 0.76 -0.75 4.34 4.52 2jrsA14 ARG 96 HB2 -0.02 -0.14 -0.04 -0.04 1.90 1.66 2jrsA14 ARG 96 HB3 -0.03 0.11 0.02 -0.04 1.80 1.86 2jrsA14 ARG 96 HG2 -0.05 0.04 -0.03 -0.04 1.67 1.59 2jrsA14 ARG 96 HG3 -0.07 0.10 -0.43 -0.04 1.67 1.23 2jrsA14 ARG 96 HD2 -0.03 -0.08 -0.01 -0.04 3.22 3.06 2jrsA14 ARG 96 HD3 -0.03 0.02 -0.02 -0.04 3.22 3.14 2jrsA14 PRO 97 HA -0.05 0.14 0.08 -0.51 4.44 4.11 2jrsA14 PRO 97 HB2 -0.01 -0.01 -0.16 -0.04 2.28 2.06 2jrsA14 PRO 97 HB3 -0.02 0.10 -0.00 -0.04 2.02 2.06 2jrsA14 PRO 97 HG2 -0.02 0.01 0.07 -0.04 2.03 2.05 2jrsA14 PRO 97 HG3 -0.02 0.05 0.04 -0.04 2.03 2.07 2jrsA14 PRO 97 HD2 -0.03 0.10 0.22 -0.04 3.68 3.93 2jrsA14 PRO 97 HD3 -0.04 0.16 0.08 -0.04 3.65 3.80 2jrsA14 MET 98 H 0.04 0.42 0.04 -0.55 8.47 8.41 2jrsA14 MET 98 HA 0.04 0.08 0.80 -0.75 4.52 4.68 2jrsA14 MET 98 HB2 0.16 0.02 0.11 -0.04 2.15 2.39 2jrsA14 MET 98 HB3 0.15 0.21 0.33 -0.04 2.03 2.67 2jrsA14 MET 98 HG2 0.09 -0.07 -0.34 -0.04 2.63 2.28 2jrsA14 MET 98 HG3 0.11 -0.07 -0.10 -0.04 2.56 2.46 2jrsA14 MET 98 HE3 0.26 0.00 -0.05 -0.04 2.10 2.27 2jrsA14 LYS 99 H -0.00 0.22 -0.09 -0.55 8.42 7.99 2jrsA14 LYS 99 HA 0.01 0.11 0.64 -0.75 4.32 4.33 2jrsA14 LYS 99 HB2 -0.02 0.14 0.18 -0.04 1.87 2.13 2jrsA14 LYS 99 HB3 0.02 -0.02 0.08 -0.04 1.79 1.83 2jrsA14 LYS 99 HG2 0.00 0.03 -0.11 -0.04 1.46 1.34 2jrsA14 LYS 99 HG3 0.02 0.05 0.05 -0.04 1.46 1.54 2jrsA14 LYS 99 HD2 0.02 -0.00 -0.04 -0.04 1.69 1.63 2jrsA14 LYS 99 HD3 0.01 -0.02 -0.19 -0.04 1.68 1.44 2jrsA14 LYS 99 HE2 0.00 -0.00 -0.10 -0.04 2.99 2.85 2jrsA14 LYS 99 HE3 0.01 0.01 -0.03 -0.04 2.99 2.94 2jrsA14 VAL 100 H 0.01 0.29 0.17 -0.55 8.24 8.16 2jrsA14 VAL 100 HA 0.00 0.33 0.95 -0.75 4.13 4.66 2jrsA14 VAL 100 HB 0.01 0.07 0.14 -0.04 2.12 2.30 2jrsA14 VAL 100 HG13 0.11 -0.03 -0.24 -0.04 0.97 0.78 2jrsA14 VAL 100 HG23 0.09 0.01 -0.30 -0.04 0.95 0.72 2jrsA14 GLY 101 H 0.09 0.67 0.35 -0.55 8.43 8.99 2jrsA14 GLY 101 HA2 -0.04 0.25 0.94 -0.51 4.01 4.64 2jrsA14 GLY 101 HA3 0.00 0.03 0.32 -0.51 4.01 3.85 2jrsA14 HIS 102 H -0.35 0.22 0.06 -0.55 8.41 7.80 2jrsA14 HIS 102 HA 0.09 0.13 0.59 -0.75 4.63 4.69 2jrsA14 HIS 102 HB2 0.06 0.05 0.17 -0.04 3.26 3.50 2jrsA14 HIS 102 HB3 0.04 0.00 0.07 -0.04 3.20 3.27 2jrsA14 HIS 102 HD2 0.02 0.03 0.05 -0.04 6.97 7.02 2jrsA14 HIS 102 HE1 0.02 -0.01 -0.02 -0.04 7.75 7.70 2jrsA14 VAL 103 H 0.14 0.43 -0.22 -0.55 8.24 8.04 2jrsA14 VAL 103 HA 0.01 -0.06 0.27 -0.75 4.13 3.59 2jrsA14 VAL 103 HB 0.14 0.17 0.10 -0.04 2.12 2.48 2jrsA14 VAL 103 HG13 0.07 -0.03 -0.08 -0.04 0.97 0.90 2jrsA14 VAL 103 HG23 0.28 0.04 -0.15 -0.04 0.95 1.08 2jrsA14 THR 104 H -0.14 0.14 -0.16 -0.55 8.28 7.57 2jrsA14 THR 104 HA -0.02 0.07 0.64 -0.75 4.39 4.32 2jrsA14 THR 104 HB -0.13 -0.02 0.05 -0.04 4.32 4.18 2jrsA14 THR 104 HG23 -0.01 -0.01 -0.02 -0.04 1.22 1.14 2jrsA14 GLU 105 H -0.09 0.11 0.06 -0.55 8.60 8.14 2jrsA14 GLU 105 HA -0.10 0.20 0.65 -0.75 4.29 4.28 2jrsA14 GLU 105 HB2 -0.18 0.06 0.13 -0.04 2.09 2.07 2jrsA14 GLU 105 HB3 -0.30 0.06 -0.17 -0.04 1.99 1.54 2jrsA14 GLU 105 HG2 -0.22 -0.13 -0.16 -0.04 2.34 1.79 2jrsA14 GLU 105 HG3 -0.14 0.07 -0.25 -0.04 2.34 1.98 2jrsA14 ARG 106 H -0.05 -0.16 0.17 -0.55 8.46 7.87 2jrsA14 ARG 106 HA -0.04 0.20 0.62 -0.75 4.34 4.38 2jrsA14 ARG 106 HB2 -0.06 0.07 -0.52 -0.04 1.90 1.35 2jrsA14 ARG 106 HB3 -0.04 -0.01 -0.11 -0.04 1.80 1.60 2jrsA14 ARG 106 HG2 -0.03 0.03 0.13 -0.04 1.67 1.76 2jrsA14 ARG 106 HG3 -0.03 0.05 0.07 -0.04 1.67 1.72 2jrsA14 ARG 106 HD2 -0.04 -0.01 -0.05 -0.04 3.22 3.08 2jrsA14 ARG 106 HD3 -0.03 -0.02 -0.04 -0.04 3.22 3.09 2jrsA14 THR 107 H -0.03 -0.18 0.14 -0.55 8.28 7.66 2jrsA14 THR 107 HA -0.02 0.26 0.74 -0.75 4.39 4.61 2jrsA14 THR 107 HB -0.00 0.09 0.04 -0.04 4.32 4.41 2jrsA14 THR 107 HG23 0.01 -0.02 0.01 -0.04 1.22 1.18 2jrsA14 ASP 108 H -0.02 -0.12 -0.01 -0.55 8.40 7.70 2jrsA14 ASP 108 HA -0.02 0.26 0.51 -0.75 4.63 4.64 2jrsA14 ASP 108 HB2 -0.01 0.08 -0.24 -0.04 2.71 2.50 2jrsA14 ASP 108 HB3 -0.00 -0.02 -0.01 -0.04 2.70 2.63