============================================================================= 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 -36.303 -6.874 -2.613 -99.200 -91.000 HIS 4 0.900 -31.008 -5.416 -8.678 -99.200 -91.000 HIS 5 0.900 -38.945 -6.928 -8.546 -99.200 -91.000 HIS 6 0.900 -34.171 -12.884 -7.487 -99.200 -91.000 HIS 7 0.900 -41.124 -18.014 -10.976 -99.200 -91.000 HIS 8 0.900 -35.828 -18.700 -4.376 -99.200 -91.000 HIS 10 0.900 -34.299 -25.054 -7.260 -99.200 -91.000 TYR 30 0.840 -2.471 2.906 7.951 -99.200 -91.000 HIS 35 0.900 10.220 -0.501 6.664 -99.200 -91.000 PHE 36 1.000 11.257 7.034 10.613 -99.200 -91.000 PHE 47 1.000 -0.137 -1.889 -2.359 -99.200 -91.000 PHE 50 1.000 -1.394 -7.659 -5.709 -99.200 -91.000 TYR 70 0.840 0.596 7.747 9.179 -99.200 -91.000 PHE 72 1.000 -4.177 7.178 5.089 -99.200 -91.000 PHE 75 1.000 -5.041 -0.076 -5.342 -99.200 -91.000 PHE 91 1.000 6.894 -8.782 0.388 -99.200 -91.000 HIS 102 0.900 -10.283 -3.778 4.676 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2jrsA13 MET 1 HA -0.06 -0.07 0.18 -0.75 4.52 3.82 2jrsA13 MET 1 HB2 -0.02 -0.01 0.03 -0.04 2.15 2.11 2jrsA13 MET 1 HB3 -0.01 -0.02 -0.04 -0.04 2.03 1.92 2jrsA13 MET 1 HG2 -0.00 -0.00 0.01 -0.04 2.63 2.60 2jrsA13 MET 1 HG3 0.00 -0.00 0.03 -0.04 2.56 2.55 2jrsA13 MET 1 HE3 0.01 0.00 0.01 -0.04 2.10 2.08 2jrsA13 GLY 2 H -0.07 0.15 0.07 -0.55 8.43 8.04 2jrsA13 GLY 2 HA2 -0.04 -0.02 0.27 -0.51 4.01 3.71 2jrsA13 GLY 2 HA3 -0.12 0.17 0.84 -0.51 4.01 4.39 2jrsA13 HIS 3 H -0.22 0.13 0.11 -0.55 8.41 7.88 2jrsA13 HIS 3 HA 0.02 0.00 0.48 -0.75 4.63 4.38 2jrsA13 HIS 3 HB2 -0.07 0.08 0.02 -0.04 3.26 3.25 2jrsA13 HIS 3 HB3 -0.02 -0.02 0.11 -0.04 3.20 3.23 2jrsA13 HIS 3 HD2 -0.04 -0.00 0.01 -0.04 6.97 6.89 2jrsA13 HIS 3 HE1 -0.10 0.02 -0.02 -0.04 7.75 7.61 2jrsA13 HIS 4 H 0.17 0.07 0.20 -0.55 8.41 8.31 2jrsA13 HIS 4 HA -0.12 0.16 0.71 -0.75 4.63 4.63 2jrsA13 HIS 4 HB2 -0.03 -0.03 0.08 -0.04 3.26 3.24 2jrsA13 HIS 4 HB3 -0.03 0.01 0.08 -0.04 3.20 3.22 2jrsA13 HIS 4 HD2 0.03 -0.01 0.11 -0.04 6.97 7.05 2jrsA13 HIS 4 HE1 0.03 -0.01 0.01 -0.04 7.75 7.74 2jrsA13 HIS 5 H 0.05 0.12 0.14 -0.55 8.41 8.18 2jrsA13 HIS 5 HA -0.30 0.09 0.39 -0.75 4.63 4.05 2jrsA13 HIS 5 HB2 -0.04 -0.01 0.13 -0.04 3.26 3.30 2jrsA13 HIS 5 HB3 -0.05 -0.01 -0.01 -0.04 3.20 3.09 2jrsA13 HIS 5 HD2 -0.07 -0.01 0.06 -0.04 6.97 6.91 2jrsA13 HIS 5 HE1 -0.08 0.00 -0.03 -0.04 7.75 7.60 2jrsA13 HIS 6 H -0.05 0.26 0.19 -0.55 8.41 8.27 2jrsA13 HIS 6 HA 0.10 0.07 0.52 -0.75 4.63 4.57 2jrsA13 HIS 6 HB2 0.06 -0.15 0.03 -0.04 3.26 3.16 2jrsA13 HIS 6 HB3 0.06 0.19 0.02 -0.04 3.20 3.43 2jrsA13 HIS 6 HD2 0.04 -0.01 -0.12 -0.04 6.97 6.84 2jrsA13 HIS 6 HE1 0.05 -0.01 0.02 -0.04 7.75 7.77 2jrsA13 HIS 7 H 0.25 0.19 0.12 -0.55 8.41 8.42 2jrsA13 HIS 7 HA 0.12 0.13 0.28 -0.75 4.63 4.40 2jrsA13 HIS 7 HB2 0.06 0.01 0.10 -0.04 3.26 3.40 2jrsA13 HIS 7 HB3 0.05 -0.02 0.04 -0.04 3.20 3.22 2jrsA13 HIS 7 HD2 0.05 -0.01 -0.04 -0.04 6.97 6.91 2jrsA13 HIS 7 HE1 0.03 0.01 0.01 -0.04 7.75 7.76 2jrsA13 HIS 8 H 0.14 -0.01 -0.91 -0.55 8.41 7.09 2jrsA13 HIS 8 HA -0.14 0.01 0.19 -0.75 4.63 3.94 2jrsA13 HIS 8 HB2 -0.02 0.05 -0.13 -0.04 3.26 3.11 2jrsA13 HIS 8 HB3 -0.08 0.21 0.09 -0.04 3.20 3.37 2jrsA13 HIS 8 HD2 0.03 0.00 0.13 -0.04 6.97 7.08 2jrsA13 HIS 8 HE1 -0.01 0.00 -0.01 -0.04 7.75 7.69 2jrsA13 SER 9 H -0.02 0.00 -0.16 -0.55 8.46 7.74 2jrsA13 SER 9 HA -0.06 0.16 0.62 -0.75 4.49 4.46 2jrsA13 SER 9 HB2 0.02 0.00 -0.00 -0.04 3.95 3.93 2jrsA13 SER 9 HB3 -0.05 -0.04 0.11 -0.04 3.93 3.91 2jrsA13 HIS 10 H -0.21 0.26 0.13 -0.55 8.41 8.05 2jrsA13 HIS 10 HA -0.20 -0.01 0.28 -0.75 4.63 3.95 2jrsA13 HIS 10 HB2 -0.08 -0.01 0.07 -0.04 3.26 3.20 2jrsA13 HIS 10 HB3 -0.15 0.07 0.10 -0.04 3.20 3.17 2jrsA13 HIS 10 HD2 -0.02 -0.01 0.10 -0.04 6.97 6.99 2jrsA13 HIS 10 HE1 0.02 0.02 0.05 -0.04 7.75 7.80 2jrsA13 MET 11 H -0.08 0.36 0.35 -0.55 8.47 8.54 2jrsA13 MET 11 HA -0.03 0.21 0.76 -0.75 4.52 4.71 2jrsA13 MET 11 HB2 -0.06 0.04 0.07 -0.04 2.15 2.16 2jrsA13 MET 11 HB3 -0.04 -0.03 0.19 -0.04 2.03 2.11 2jrsA13 MET 11 HG2 -0.13 -0.02 -0.55 -0.04 2.63 1.89 2jrsA13 MET 11 HG3 -0.07 -0.01 -0.08 -0.04 2.56 2.35 2jrsA13 MET 11 HE3 -0.16 -0.02 -0.10 -0.04 2.10 1.78 2jrsA13 ALA 12 H -0.03 0.13 -0.05 -0.55 8.40 7.91 2jrsA13 ALA 12 HA -0.02 0.12 0.45 -0.75 4.34 4.13 2jrsA13 ALA 12 HB3 -0.03 0.03 0.13 -0.04 1.41 1.50 2jrsA13 ALA 13 H -0.01 0.53 -0.33 -0.55 8.40 8.05 2jrsA13 ALA 13 HA -0.00 0.18 0.66 -0.75 4.34 4.43 2jrsA13 ALA 13 HB3 0.00 0.02 -0.01 -0.04 1.41 1.38 2jrsA13 ALA 14 H -0.01 0.12 0.02 -0.55 8.40 7.98 2jrsA13 ALA 14 HA -0.00 0.09 0.45 -0.75 4.34 4.12 2jrsA13 ALA 14 HB3 -0.01 0.02 0.05 -0.04 1.41 1.43 2jrsA13 MET 15 H -0.01 0.03 -0.61 -0.55 8.47 7.34 2jrsA13 MET 15 HA -0.00 0.03 0.24 -0.75 4.52 4.03 2jrsA13 MET 15 HB2 -0.00 0.08 0.10 -0.04 2.15 2.29 2jrsA13 MET 15 HB3 0.00 -0.04 0.00 -0.04 2.03 1.95 2jrsA13 MET 15 HG2 -0.00 0.26 -0.36 -0.04 2.63 2.49 2jrsA13 MET 15 HG3 0.00 -0.03 -0.07 -0.04 2.56 2.42 2jrsA13 MET 15 HE3 0.00 -0.00 0.02 -0.04 2.10 2.08 2jrsA13 ALA 16 H -0.00 0.49 0.41 -0.55 8.40 8.75 2jrsA13 ALA 16 HA 0.00 -0.01 0.38 -0.75 4.34 3.95 2jrsA13 ALA 16 HB3 0.00 0.00 0.10 -0.04 1.41 1.47 2jrsA13 ASN 17 H 0.00 0.21 0.22 -0.55 8.53 8.42 2jrsA13 ASN 17 HA -0.00 0.10 0.52 -0.75 4.76 4.62 2jrsA13 ASN 17 HB2 -0.00 -0.03 -0.02 -0.04 2.88 2.79 2jrsA13 ASN 17 HB3 -0.00 0.15 -0.31 -0.04 2.79 2.59 2jrsA13 ASN 17 HD21 0.00 0.41 -0.13 -0.04 7.03 7.27 2jrsA13 ASN 17 HD22 0.00 -0.06 -0.02 -0.04 7.74 7.62 2jrsA13 ASN 18 H 0.00 0.21 0.07 -0.55 8.53 8.26 2jrsA13 ASN 18 HA 0.01 0.09 0.72 -0.75 4.76 4.82 2jrsA13 ASN 18 HB2 0.00 0.06 0.19 -0.04 2.88 3.09 2jrsA13 ASN 18 HB3 0.01 -0.07 -0.01 -0.04 2.79 2.68 2jrsA13 ASN 18 HD21 0.01 -0.06 -0.03 -0.04 7.03 6.90 2jrsA13 ASN 18 HD22 0.00 0.06 -0.05 -0.04 7.74 7.72 2jrsA13 LEU 19 H 0.01 0.25 0.13 -0.55 8.37 8.21 2jrsA13 LEU 19 HA 0.00 0.16 0.49 -0.75 4.35 4.24 2jrsA13 LEU 19 HB2 0.01 0.06 0.06 -0.04 1.64 1.73 2jrsA13 LEU 19 HB3 0.01 -0.06 0.12 -0.04 1.64 1.68 2jrsA13 LEU 19 HG 0.02 -0.00 -0.13 -0.04 1.64 1.48 2jrsA13 LEU 19 HD13 0.02 0.01 0.03 -0.04 0.93 0.95 2jrsA13 LEU 19 HD23 0.02 0.01 -0.01 -0.04 0.89 0.87 2jrsA13 GLN 20 H 0.01 0.07 -0.02 -0.55 8.47 7.98 2jrsA13 GLN 20 HA 0.02 0.28 0.78 -0.75 4.36 4.69 2jrsA13 GLN 20 HB2 0.02 -0.08 0.21 -0.04 2.15 2.27 2jrsA13 GLN 20 HB3 0.02 0.09 0.07 -0.04 2.02 2.16 2jrsA13 GLN 20 HG2 0.02 -0.01 0.10 -0.04 2.40 2.46 2jrsA13 GLN 20 HG3 0.02 -0.08 0.09 -0.04 2.39 2.37 2jrsA13 GLN 20 HE21 0.02 0.02 0.03 -0.04 6.97 7.01 2jrsA13 GLN 20 HE22 0.03 0.06 0.01 -0.04 7.69 7.75 2jrsA13 LYS 21 H 0.01 0.44 -0.63 -0.55 8.42 7.68 2jrsA13 LYS 21 HA 0.01 -0.06 0.31 -0.75 4.32 3.83 2jrsA13 LYS 21 HB2 0.00 0.14 0.07 -0.04 1.87 2.04 2jrsA13 LYS 21 HB3 0.00 0.05 0.14 -0.04 1.79 1.94 2jrsA13 LYS 21 HG2 0.01 0.04 -0.16 -0.04 1.46 1.31 2jrsA13 LYS 21 HG3 0.01 -0.05 0.01 -0.04 1.46 1.38 2jrsA13 LYS 21 HD2 0.00 0.02 0.02 -0.04 1.69 1.69 2jrsA13 LYS 21 HD3 0.00 -0.00 -0.00 -0.04 1.68 1.64 2jrsA13 LYS 21 HE2 0.00 -0.05 0.04 -0.04 2.99 2.94 2jrsA13 LYS 21 HE3 -0.00 0.10 0.07 -0.04 2.99 3.13 2jrsA13 GLY 22 H 0.02 0.08 0.31 -0.55 8.43 8.29 2jrsA13 GLY 22 HA2 0.02 -0.05 0.43 -0.51 4.01 3.91 2jrsA13 GLY 22 HA3 0.02 0.17 0.57 -0.51 4.01 4.25 2jrsA13 SER 23 H 0.02 0.25 -0.69 -0.55 8.46 7.49 2jrsA13 SER 23 HA 0.03 -0.13 0.33 -0.75 4.49 3.96 2jrsA13 SER 23 HB2 0.04 0.42 -0.00 -0.04 3.95 4.36 2jrsA13 SER 23 HB3 0.04 0.26 0.06 -0.04 3.93 4.25 2jrsA13 ALA 24 H 0.03 0.03 0.11 -0.55 8.40 8.01 2jrsA13 ALA 24 HA 0.02 0.20 0.72 -0.75 4.34 4.53 2jrsA13 ALA 24 HB3 0.02 -0.00 0.07 -0.04 1.41 1.46 2jrsA13 GLY 25 H 0.03 -0.04 0.03 -0.55 8.43 7.90 2jrsA13 GLY 25 HA2 0.02 0.25 0.80 -0.51 4.01 4.57 2jrsA13 GLY 25 HA3 0.03 0.00 0.27 -0.51 4.01 3.80 2jrsA13 PRO 26 HA 0.06 0.10 0.51 -0.51 4.44 4.60 2jrsA13 PRO 26 HB2 0.04 -0.01 -0.08 -0.04 2.28 2.18 2jrsA13 PRO 26 HB3 0.03 0.02 0.03 -0.04 2.02 2.05 2jrsA13 PRO 26 HG2 0.02 -0.00 0.05 -0.04 2.03 2.06 2jrsA13 PRO 26 HG3 0.02 0.04 0.04 -0.04 2.03 2.08 2jrsA13 PRO 26 HD2 0.02 0.07 0.20 -0.04 3.68 3.93 2jrsA13 PRO 26 HD3 0.02 0.18 0.17 -0.04 3.65 3.98 2jrsA13 MET 27 H 0.11 0.56 0.24 -0.55 8.47 8.83 2jrsA13 MET 27 HA 0.08 0.15 0.83 -0.75 4.52 4.83 2jrsA13 MET 27 HB2 0.07 -0.04 -0.04 -0.04 2.15 2.09 2jrsA13 MET 27 HB3 0.12 -0.07 -0.02 -0.04 2.03 2.01 2jrsA13 MET 27 HG2 0.01 -0.04 -0.05 -0.04 2.63 2.50 2jrsA13 MET 27 HG3 0.08 0.06 -0.37 -0.04 2.56 2.29 2jrsA13 MET 27 HE3 0.06 0.02 -0.03 -0.04 2.10 2.11 2jrsA13 ARG 28 H 0.10 0.18 0.17 -0.55 8.46 8.35 2jrsA13 ARG 28 HA 0.12 0.24 1.04 -0.75 4.34 4.99 2jrsA13 ARG 28 HB2 0.07 -0.04 0.00 -0.04 1.90 1.90 2jrsA13 ARG 28 HB3 0.11 -0.02 0.08 -0.04 1.80 1.93 2jrsA13 ARG 28 HG2 0.25 0.07 -0.20 -0.04 1.67 1.75 2jrsA13 ARG 28 HG3 0.13 0.01 -0.05 -0.04 1.67 1.72 2jrsA13 ARG 28 HD2 0.12 -0.00 -0.07 -0.04 3.22 3.23 2jrsA13 ARG 28 HD3 0.09 -0.05 -0.09 -0.04 3.22 3.13 2jrsA13 LEU 29 H 0.14 0.70 0.41 -0.55 8.37 9.07 2jrsA13 LEU 29 HA 0.10 0.34 1.11 -0.75 4.35 5.15 2jrsA13 LEU 29 HB2 0.10 -0.11 0.10 -0.04 1.64 1.68 2jrsA13 LEU 29 HB3 0.06 0.04 -0.06 -0.04 1.64 1.64 2jrsA13 LEU 29 HG 0.18 -0.06 -0.32 -0.04 1.64 1.40 2jrsA13 LEU 29 HD13 0.08 -0.01 -0.07 -0.04 0.93 0.90 2jrsA13 LEU 29 HD23 -0.07 0.06 -0.13 -0.04 0.89 0.71 2jrsA13 TYR 30 H 0.19 0.87 0.40 -0.55 8.29 9.20 2jrsA13 TYR 30 HA -0.27 0.08 0.95 -0.75 4.56 4.57 2jrsA13 TYR 30 HB2 0.02 -0.01 -0.02 -0.04 3.06 3.00 2jrsA13 TYR 30 HB3 -0.00 -0.06 -0.10 -0.04 2.98 2.78 2jrsA13 TYR 30 HD2 -0.62 -0.05 -0.09 -0.04 7.15 6.34 2jrsA13 TYR 30 HE2 -0.25 0.01 -0.09 -0.04 6.85 6.48 2jrsA13 VAL 31 H -0.45 0.66 0.36 -0.55 8.24 8.25 2jrsA13 VAL 31 HA -0.27 0.28 1.02 -0.75 4.13 4.41 2jrsA13 VAL 31 HB -0.24 -0.06 0.17 -0.04 2.12 1.95 2jrsA13 VAL 31 HG13 -0.06 -0.03 -0.20 -0.04 0.97 0.64 2jrsA13 VAL 31 HG23 -0.14 0.02 -0.16 -0.04 0.95 0.63 2jrsA13 GLY 32 H -0.49 0.78 0.24 -0.55 8.43 8.41 2jrsA13 GLY 32 HA2 -0.30 0.02 1.09 -0.51 4.01 4.31 2jrsA13 GLY 32 HA3 -0.34 0.01 0.42 -0.51 4.01 3.59 2jrsA13 SER 33 H -0.18 0.03 0.21 -0.55 8.46 7.98 2jrsA13 SER 33 HA -0.08 0.13 0.40 -0.75 4.49 4.19 2jrsA13 SER 33 HB2 -0.03 -0.06 0.16 -0.04 3.95 3.98 2jrsA13 SER 33 HB3 -0.10 -0.09 -0.04 -0.04 3.93 3.65 2jrsA13 LEU 34 H -0.20 0.43 0.06 -0.55 8.37 8.11 2jrsA13 LEU 34 HA -0.30 0.04 0.56 -0.75 4.35 3.89 2jrsA13 LEU 34 HB2 -0.23 -0.19 0.08 -0.04 1.64 1.26 2jrsA13 LEU 34 HB3 -0.17 0.07 0.01 -0.04 1.64 1.51 2jrsA13 LEU 34 HG -0.18 0.02 -0.25 -0.04 1.64 1.18 2jrsA13 LEU 34 HD13 -0.16 0.03 -0.14 -0.04 0.93 0.61 2jrsA13 LEU 34 HD23 -0.14 0.03 -0.21 -0.04 0.89 0.52 2jrsA13 HIS 35 H -0.40 0.18 0.24 -0.55 8.41 7.88 2jrsA13 HIS 35 HA 0.00 0.19 0.31 -0.75 4.63 4.38 2jrsA13 HIS 35 HB2 0.06 -0.09 0.18 -0.04 3.26 3.37 2jrsA13 HIS 35 HB3 0.09 0.07 0.15 -0.04 3.20 3.46 2jrsA13 HIS 35 HD2 0.02 -0.06 -0.13 -0.04 6.97 6.75 2jrsA13 HIS 35 HE1 0.01 0.32 0.10 -0.04 7.75 8.14 2jrsA13 PHE 36 H -0.30 0.57 -0.48 -0.55 8.34 7.58 2jrsA13 PHE 36 HA 0.01 -0.05 0.27 -0.75 4.62 4.09 2jrsA13 PHE 36 HB2 0.04 0.25 0.08 -0.04 3.15 3.47 2jrsA13 PHE 36 HB3 0.02 -0.05 0.23 -0.04 3.06 3.23 2jrsA13 PHE 36 HD2 0.04 -0.08 -0.08 -0.04 7.28 7.11 2jrsA13 PHE 36 HE2 0.04 -0.01 0.02 -0.04 7.38 7.39 2jrsA13 PHE 36 HZ 0.04 -0.01 -0.00 -0.04 7.32 7.31 2jrsA13 ASN 37 H 0.05 -0.26 -0.57 -0.55 8.53 7.21 2jrsA13 ASN 37 HA 0.06 0.19 0.68 -0.75 4.76 4.94 2jrsA13 ASN 37 HB2 0.07 -0.02 -0.02 -0.04 2.88 2.86 2jrsA13 ASN 37 HB3 0.10 0.15 -0.24 -0.04 2.79 2.76 2jrsA13 ASN 37 HD21 0.08 0.00 -0.07 -0.04 7.03 7.00 2jrsA13 ASN 37 HD22 0.13 0.03 -0.03 -0.04 7.74 7.82 2jrsA13 ILE 38 H -0.00 -0.17 -0.00 -0.55 8.25 7.53 2jrsA13 ILE 38 HA 0.01 0.06 0.38 -0.75 4.18 3.88 2jrsA13 ILE 38 HB -0.13 -0.12 0.09 -0.04 1.89 1.70 2jrsA13 ILE 38 HG12 -0.07 -0.21 0.16 -0.04 1.49 1.33 2jrsA13 ILE 38 HG13 -0.24 0.23 0.06 -0.04 1.21 1.21 2jrsA13 ILE 38 HG23 -0.03 0.03 -0.12 -0.04 0.93 0.77 2jrsA13 ILE 38 HD13 0.10 0.04 -0.06 -0.04 0.88 0.91 2jrsA13 THR 39 H 0.00 0.10 0.21 -0.55 8.28 8.05 2jrsA13 THR 39 HA -0.03 0.26 0.84 -0.75 4.39 4.71 2jrsA13 THR 39 HB -0.01 -0.09 0.14 -0.04 4.32 4.32 2jrsA13 THR 39 HG23 0.00 0.11 -0.08 -0.04 1.22 1.22 2jrsA13 GLU 40 H -0.03 0.26 0.12 -0.55 8.60 8.40 2jrsA13 GLU 40 HA -0.04 0.08 0.33 -0.75 4.29 3.91 2jrsA13 GLU 40 HB2 -0.04 0.05 -0.01 -0.04 2.09 2.05 2jrsA13 GLU 40 HB3 -0.05 0.03 -0.00 -0.04 1.99 1.93 2jrsA13 GLU 40 HG2 -0.03 0.01 0.10 -0.04 2.34 2.37 2jrsA13 GLU 40 HG3 -0.02 -0.06 0.04 -0.04 2.34 2.26 2jrsA13 ASP 41 H -0.00 0.08 -0.26 -0.55 8.40 7.67 2jrsA13 ASP 41 HA 0.01 0.12 0.39 -0.75 4.63 4.40 2jrsA13 ASP 41 HB2 0.01 -0.03 0.01 -0.04 2.71 2.67 2jrsA13 ASP 41 HB3 0.02 0.09 0.00 -0.04 2.70 2.77 2jrsA13 MET 42 H 0.02 0.12 -0.29 -0.55 8.47 7.78 2jrsA13 MET 42 HA 0.05 0.13 0.41 -0.75 4.52 4.36 2jrsA13 MET 42 HB2 0.04 0.06 0.13 -0.04 2.15 2.34 2jrsA13 MET 42 HB3 0.06 0.06 0.00 -0.04 2.03 2.11 2jrsA13 MET 42 HG2 0.04 0.08 0.01 -0.04 2.63 2.73 2jrsA13 MET 42 HG3 0.03 -0.11 0.08 -0.04 2.56 2.52 2jrsA13 MET 42 HE3 0.03 0.04 -0.02 -0.04 2.10 2.11 2jrsA13 LEU 43 H 0.05 0.29 -0.10 -0.55 8.37 8.06 2jrsA13 LEU 43 HA 0.27 0.08 0.35 -0.75 4.35 4.30 2jrsA13 LEU 43 HB2 -0.02 0.01 0.10 -0.04 1.64 1.68 2jrsA13 LEU 43 HB3 -0.04 0.03 -0.04 -0.04 1.64 1.55 2jrsA13 LEU 43 HG 0.01 0.07 -0.04 -0.04 1.64 1.65 2jrsA13 LEU 43 HD13 -0.10 -0.02 -0.17 -0.04 0.93 0.60 2jrsA13 LEU 43 HD23 0.10 0.01 -0.11 -0.04 0.89 0.85 2jrsA13 ARG 44 H 0.04 0.66 -0.05 -0.55 8.46 8.56 2jrsA13 ARG 44 HA 0.10 -0.02 0.38 -0.75 4.34 4.04 2jrsA13 ARG 44 HB2 -0.00 -0.01 0.10 -0.04 1.90 1.94 2jrsA13 ARG 44 HB3 0.03 0.05 0.14 -0.04 1.80 1.98 2jrsA13 ARG 44 HG2 0.04 0.04 -0.19 -0.04 1.67 1.52 2jrsA13 ARG 44 HG3 0.02 -0.05 0.02 -0.04 1.67 1.62 2jrsA13 ARG 44 HD2 -0.01 -0.04 -0.05 -0.04 3.22 3.08 2jrsA13 ARG 44 HD3 0.01 -0.01 -0.04 -0.04 3.22 3.13 2jrsA13 GLY 45 H 0.08 0.44 -0.36 -0.55 8.43 8.05 2jrsA13 GLY 45 HA2 0.05 -0.01 0.37 -0.51 4.01 3.92 2jrsA13 GLY 45 HA3 0.05 0.05 0.31 -0.51 4.01 3.92 2jrsA13 ILE 46 H 0.14 0.36 -0.27 -0.55 8.25 7.94 2jrsA13 ILE 46 HA 0.00 0.10 0.66 -0.75 4.18 4.18 2jrsA13 ILE 46 HB 0.05 0.02 0.12 -0.04 1.89 2.04 2jrsA13 ILE 46 HG12 -0.01 -0.02 -0.04 -0.04 1.49 1.38 2jrsA13 ILE 46 HG13 0.06 0.24 0.04 -0.04 1.21 1.51 2jrsA13 ILE 46 HG23 -0.21 -0.01 -0.08 -0.04 0.93 0.59 2jrsA13 ILE 46 HD13 0.04 -0.04 -0.07 -0.04 0.88 0.77 2jrsA13 PHE 47 H 0.41 0.67 0.09 -0.55 8.34 8.96 2jrsA13 PHE 47 HA 0.36 0.05 0.45 -0.75 4.62 4.72 2jrsA13 PHE 47 HB2 0.19 0.03 0.02 -0.04 3.15 3.35 2jrsA13 PHE 47 HB3 0.50 -0.04 -0.04 -0.04 3.06 3.44 2jrsA13 PHE 47 HD2 0.06 0.16 -0.00 -0.04 7.28 7.46 2jrsA13 PHE 47 HE2 -0.05 -0.03 -0.13 -0.04 7.38 7.14 2jrsA13 PHE 47 HZ -0.05 0.00 -0.15 -0.04 7.32 7.08 2jrsA13 GLU 48 H 0.25 0.54 -0.08 -0.55 8.60 8.76 2jrsA13 GLU 48 HA 0.22 0.10 0.32 -0.75 4.29 4.18 2jrsA13 GLU 48 HB2 0.11 0.16 0.14 -0.04 2.09 2.46 2jrsA13 GLU 48 HB3 0.07 0.08 0.02 -0.04 1.99 2.13 2jrsA13 GLU 48 HG2 0.08 -0.11 -0.01 -0.04 2.34 2.26 2jrsA13 GLU 48 HG3 0.05 -0.04 -0.04 -0.04 2.34 2.28 2jrsA13 PRO 49 HA -0.08 -0.01 0.30 -0.51 4.44 4.14 2jrsA13 PRO 49 HB2 -0.48 0.07 -0.07 -0.04 2.28 1.76 2jrsA13 PRO 49 HB3 -0.24 -0.04 0.05 -0.04 2.02 1.74 2jrsA13 PRO 49 HG2 -0.11 0.09 0.08 -0.04 2.03 2.05 2jrsA13 PRO 49 HG3 -0.07 -0.05 0.05 -0.04 2.03 1.92 2jrsA13 PRO 49 HD2 0.08 0.10 -0.76 -0.04 3.68 3.05 2jrsA13 PRO 49 HD3 0.03 0.11 -0.04 -0.04 3.65 3.71 2jrsA13 PHE 50 H 0.15 0.36 -0.63 -0.55 8.34 7.66 2jrsA13 PHE 50 HA -0.04 0.04 0.64 -0.75 4.62 4.50 2jrsA13 PHE 50 HB2 -0.05 0.19 0.14 -0.04 3.15 3.39 2jrsA13 PHE 50 HB3 -0.12 -0.09 0.02 -0.04 3.06 2.82 2jrsA13 PHE 50 HD2 -0.12 0.02 0.06 -0.04 7.28 7.20 2jrsA13 PHE 50 HE2 -0.22 0.02 -0.10 -0.04 7.38 7.04 2jrsA13 PHE 50 HZ -0.21 -0.01 -0.07 -0.04 7.32 7.00 2jrsA13 GLY 51 H 0.28 0.51 0.09 -0.55 8.43 8.77 2jrsA13 GLY 51 HA2 0.13 0.05 0.53 -0.51 4.01 4.22 2jrsA13 GLY 51 HA3 0.18 -0.11 0.18 -0.51 4.01 3.76 2jrsA13 ARG 52 H 0.14 0.10 0.10 -0.55 8.46 8.25 2jrsA13 ARG 52 HA 0.11 0.05 0.48 -0.75 4.34 4.22 2jrsA13 ARG 52 HB2 0.07 0.00 0.13 -0.04 1.90 2.06 2jrsA13 ARG 52 HB3 0.06 -0.03 0.11 -0.04 1.80 1.90 2jrsA13 ARG 52 HG2 0.04 -0.01 0.04 -0.04 1.67 1.70 2jrsA13 ARG 52 HG3 0.03 -0.02 0.01 -0.04 1.67 1.65 2jrsA13 ARG 52 HD2 0.01 0.19 -0.39 -0.04 3.22 2.99 2jrsA13 ARG 52 HD3 0.01 -0.03 -0.03 -0.04 3.22 3.13 2jrsA13 ILE 53 H 0.04 0.11 0.21 -0.55 8.25 8.06 2jrsA13 ILE 53 HA -0.48 0.06 0.42 -0.75 4.18 3.43 2jrsA13 ILE 53 HB -0.11 -0.02 0.04 -0.04 1.89 1.76 2jrsA13 ILE 53 HG12 -0.17 -0.08 -0.05 -0.04 1.49 1.15 2jrsA13 ILE 53 HG13 -0.50 0.04 -0.07 -0.04 1.21 0.64 2jrsA13 ILE 53 HG23 -0.35 -0.01 -0.24 -0.04 0.93 0.29 2jrsA13 ILE 53 HD13 0.17 0.02 0.03 -0.04 0.88 1.06 2jrsA13 GLU 54 H -0.29 0.60 0.37 -0.55 8.60 8.74 2jrsA13 GLU 54 HA -0.06 0.14 0.72 -0.75 4.29 4.33 2jrsA13 GLU 54 HB2 -0.10 -0.05 -0.01 -0.04 2.09 1.89 2jrsA13 GLU 54 HB3 -0.05 0.01 -0.06 -0.04 1.99 1.85 2jrsA13 GLU 54 HG2 -0.02 -0.06 -0.04 -0.04 2.34 2.17 2jrsA13 GLU 54 HG3 -0.01 -0.02 -0.23 -0.04 2.34 2.04 2jrsA13 SER 55 H -0.18 0.20 0.22 -0.55 8.46 8.16 2jrsA13 SER 55 HA -0.08 0.14 0.63 -0.75 4.49 4.42 2jrsA13 SER 55 HB2 -0.05 0.05 -0.01 -0.04 3.95 3.89 2jrsA13 SER 55 HB3 -0.05 0.12 -0.13 -0.04 3.93 3.83 2jrsA13 ILE 56 H -0.08 0.22 0.16 -0.55 8.25 8.00 2jrsA13 ILE 56 HA -0.10 0.28 1.09 -0.75 4.18 4.69 2jrsA13 ILE 56 HB -0.07 -0.03 0.08 -0.04 1.89 1.82 2jrsA13 ILE 56 HG12 -0.21 0.05 -0.05 -0.04 1.49 1.24 2jrsA13 ILE 56 HG13 -0.14 -0.03 -0.22 -0.04 1.21 0.78 2jrsA13 ILE 56 HG23 -0.10 -0.02 -0.12 -0.04 0.93 0.66 2jrsA13 ILE 56 HD13 -0.09 -0.01 -0.02 -0.04 0.88 0.72 2jrsA13 GLN 57 H -0.02 0.71 0.31 -0.55 8.47 8.92 2jrsA13 GLN 57 HA -0.01 0.16 0.99 -0.75 4.36 4.75 2jrsA13 GLN 57 HB2 0.02 0.04 -0.11 -0.04 2.15 2.06 2jrsA13 GLN 57 HB3 0.14 -0.09 0.19 -0.04 2.02 2.22 2jrsA13 GLN 57 HG2 0.06 -0.02 -0.07 -0.04 2.40 2.34 2jrsA13 GLN 57 HG3 0.04 0.05 -0.24 -0.04 2.39 2.19 2jrsA13 GLN 57 HE21 -0.01 0.01 0.00 -0.04 6.97 6.93 2jrsA13 GLN 57 HE22 -0.00 -0.02 -0.03 -0.04 7.69 7.60 2jrsA13 LEU 58 H -0.03 0.20 0.15 -0.55 8.37 8.15 2jrsA13 LEU 58 HA -0.09 0.13 0.94 -0.75 4.35 4.58 2jrsA13 LEU 58 HB2 -0.05 0.03 0.12 -0.04 1.64 1.70 2jrsA13 LEU 58 HB3 -0.08 0.05 -0.02 -0.04 1.64 1.55 2jrsA13 LEU 58 HG -0.05 -0.01 -0.04 -0.04 1.64 1.50 2jrsA13 LEU 58 HD13 -0.04 -0.08 0.06 -0.04 0.93 0.83 2jrsA13 LEU 58 HD23 -0.08 0.02 -0.19 -0.04 0.89 0.59 2jrsA13 MET 59 H -0.20 0.47 0.33 -0.55 8.47 8.52 2jrsA13 MET 59 HA -0.10 0.13 0.74 -0.75 4.52 4.54 2jrsA13 MET 59 HB2 -0.82 0.05 0.29 -0.04 2.15 1.63 2jrsA13 MET 59 HB3 -0.37 0.01 0.05 -0.04 2.03 1.69 2jrsA13 MET 59 HG2 -0.03 -0.02 -0.01 -0.04 2.63 2.52 2jrsA13 MET 59 HG3 -0.00 -0.01 -0.09 -0.04 2.56 2.41 2jrsA13 MET 59 HE3 0.09 0.01 -0.03 -0.04 2.10 2.14 2jrsA13 MET 60 H -0.07 0.26 0.21 -0.55 8.47 8.32 2jrsA13 MET 60 HA -0.07 0.04 0.90 -0.75 4.52 4.63 2jrsA13 MET 60 HB2 -0.03 -0.03 0.01 -0.04 2.15 2.06 2jrsA13 MET 60 HB3 -0.02 0.16 -0.03 -0.04 2.03 2.10 2jrsA13 MET 60 HG2 -0.04 -0.01 -0.10 -0.04 2.63 2.44 2jrsA13 MET 60 HG3 -0.05 -0.03 -0.16 -0.04 2.56 2.28 2jrsA13 MET 60 HE3 -0.02 -0.03 -0.03 -0.04 2.10 1.98 2jrsA13 ASP 61 H -0.00 0.40 -0.12 -0.55 8.40 8.13 2jrsA13 ASP 61 HA 0.01 0.14 0.54 -0.75 4.63 4.57 2jrsA13 ASP 61 HB2 0.04 -0.31 0.22 -0.04 2.71 2.62 2jrsA13 ASP 61 HB3 0.04 0.01 0.06 -0.04 2.70 2.77 2jrsA13 SER 62 H 0.01 0.30 0.22 -0.55 8.46 8.44 2jrsA13 SER 62 HA 0.01 0.12 0.29 -0.75 4.49 4.15 2jrsA13 SER 62 HB2 0.01 0.05 0.08 -0.04 3.95 4.05 2jrsA13 SER 62 HB3 0.01 0.05 0.11 -0.04 3.93 4.06 2jrsA13 GLU 63 H 0.02 -0.08 -0.62 -0.55 8.60 7.38 2jrsA13 GLU 63 HA 0.02 0.13 0.37 -0.75 4.29 4.05 2jrsA13 GLU 63 HB2 0.03 -0.02 0.04 -0.04 2.09 2.10 2jrsA13 GLU 63 HB3 0.03 -0.08 -0.01 -0.04 1.99 1.89 2jrsA13 GLU 63 HG2 0.02 -0.01 -0.02 -0.04 2.34 2.30 2jrsA13 GLU 63 HG3 0.02 0.04 -0.10 -0.04 2.34 2.26 2jrsA13 THR 64 H 0.02 0.12 -0.24 -0.55 8.28 7.63 2jrsA13 THR 64 HA 0.01 0.22 0.80 -0.75 4.39 4.68 2jrsA13 THR 64 HB 0.02 0.05 -0.04 -0.04 4.32 4.31 2jrsA13 THR 64 HG23 0.02 0.00 -0.21 -0.04 1.22 0.99 2jrsA13 GLY 65 H 0.02 -0.08 0.29 -0.55 8.43 8.12 2jrsA13 GLY 65 HA2 0.01 0.03 0.27 -0.51 4.01 3.81 2jrsA13 GLY 65 HA3 0.01 0.21 0.85 -0.51 4.01 4.57 2jrsA13 ARG 66 H 0.04 -0.16 0.23 -0.55 8.46 8.01 2jrsA13 ARG 66 HA 0.06 0.26 0.59 -0.75 4.34 4.49 2jrsA13 ARG 66 HB2 0.11 -0.04 0.12 -0.04 1.90 2.04 2jrsA13 ARG 66 HB3 0.18 -0.00 0.23 -0.04 1.80 2.17 2jrsA13 ARG 66 HG2 0.04 -0.12 0.00 -0.04 1.67 1.56 2jrsA13 ARG 66 HG3 0.06 0.06 0.03 -0.04 1.67 1.78 2jrsA13 ARG 66 HD2 0.05 0.06 -0.13 -0.04 3.22 3.15 2jrsA13 ARG 66 HD3 0.03 0.04 -0.06 -0.04 3.22 3.18 2jrsA13 SER 67 H 0.20 0.24 0.19 -0.55 8.46 8.55 2jrsA13 SER 67 HA -0.07 0.19 1.04 -0.75 4.49 4.90 2jrsA13 SER 67 HB2 -0.03 0.11 -0.06 -0.04 3.95 3.93 2jrsA13 SER 67 HB3 -0.11 0.00 0.16 -0.04 3.93 3.94 2jrsA13 LYS 68 H -0.18 0.66 0.38 -0.55 8.42 8.73 2jrsA13 LYS 68 HA -0.03 0.13 0.61 -0.75 4.32 4.27 2jrsA13 LYS 68 HB2 -0.41 0.17 0.12 -0.04 1.87 1.70 2jrsA13 LYS 68 HB3 0.05 0.01 0.10 -0.04 1.79 1.91 2jrsA13 LYS 68 HG2 0.03 -0.01 -0.09 -0.04 1.46 1.34 2jrsA13 LYS 68 HG3 -0.06 -0.11 -0.41 -0.04 1.46 0.84 2jrsA13 LYS 68 HD2 -0.09 0.03 -0.22 -0.04 1.69 1.37 2jrsA13 LYS 68 HD3 0.09 0.02 -0.06 -0.04 1.68 1.68 2jrsA13 LYS 68 HE2 0.05 -0.02 -0.04 -0.04 2.99 2.94 2jrsA13 LYS 68 HE3 0.01 -0.05 -0.11 -0.04 2.99 2.79 2jrsA13 GLY 69 H -0.28 0.00 -0.12 -0.55 8.43 7.48 2jrsA13 GLY 69 HA2 -0.31 0.27 0.42 -0.51 4.01 3.88 2jrsA13 GLY 69 HA3 -0.16 0.23 0.58 -0.51 4.01 4.14 2jrsA13 TYR 70 H -0.33 0.16 0.04 -0.55 8.29 7.60 2jrsA13 TYR 70 HA -0.29 0.13 1.01 -0.75 4.56 4.66 2jrsA13 TYR 70 HB2 -0.38 0.05 -0.00 -0.04 3.06 2.68 2jrsA13 TYR 70 HB3 -0.12 0.07 -0.12 -0.04 2.98 2.77 2jrsA13 TYR 70 HD2 -0.02 0.07 -0.29 -0.04 7.15 6.87 2jrsA13 TYR 70 HE2 0.17 0.03 -0.07 -0.04 6.85 6.95 2jrsA13 GLY 71 H -0.33 0.74 0.38 -0.55 8.43 8.68 2jrsA13 GLY 71 HA2 -0.11 0.07 0.80 -0.51 4.01 4.27 2jrsA13 GLY 71 HA3 -0.16 -0.00 0.48 -0.51 4.01 3.82 2jrsA13 PHE 72 H 0.15 0.47 0.37 -0.55 8.34 8.78 2jrsA13 PHE 72 HA 0.01 0.29 1.17 -0.75 4.62 5.33 2jrsA13 PHE 72 HB2 0.01 -0.05 0.10 -0.04 3.15 3.17 2jrsA13 PHE 72 HB3 0.03 0.07 -0.00 -0.04 3.06 3.12 2jrsA13 PHE 72 HD2 0.11 0.03 -0.09 -0.04 7.28 7.29 2jrsA13 PHE 72 HE2 0.21 0.00 -0.11 -0.04 7.38 7.44 2jrsA13 PHE 72 HZ 0.14 0.01 -0.11 -0.04 7.32 7.32 2jrsA13 ILE 73 H 0.04 0.77 0.45 -0.55 8.25 8.95 2jrsA13 ILE 73 HA -0.14 0.25 1.18 -0.75 4.18 4.71 2jrsA13 ILE 73 HB -0.20 0.02 0.11 -0.04 1.89 1.77 2jrsA13 ILE 73 HG12 -0.26 -0.04 -0.08 -0.04 1.49 1.07 2jrsA13 ILE 73 HG13 -0.26 -0.03 -0.30 -0.04 1.21 0.59 2jrsA13 ILE 73 HG23 -0.61 0.01 -0.09 -0.04 0.93 0.19 2jrsA13 ILE 73 HD13 -0.76 -0.00 -0.12 -0.04 0.88 -0.05 2jrsA13 THR 74 H -0.26 0.59 0.39 -0.55 8.28 8.46 2jrsA13 THR 74 HA -0.01 0.24 1.01 -0.75 4.39 4.87 2jrsA13 THR 74 HB -0.11 -0.20 0.16 -0.04 4.32 4.13 2jrsA13 THR 74 HG23 -0.01 0.02 -0.17 -0.04 1.22 1.02 2jrsA13 PHE 75 H 0.15 0.73 0.30 -0.55 8.34 8.96 2jrsA13 PHE 75 HA 0.01 0.14 0.93 -0.75 4.62 4.95 2jrsA13 PHE 75 HB2 0.02 0.09 0.07 -0.04 3.15 3.29 2jrsA13 PHE 75 HB3 0.03 -0.10 0.03 -0.04 3.06 2.98 2jrsA13 PHE 75 HD2 0.02 0.06 -0.25 -0.04 7.28 7.08 2jrsA13 PHE 75 HE2 0.00 0.15 -0.18 -0.04 7.38 7.31 2jrsA13 PHE 75 HZ 0.17 -0.02 -0.13 -0.04 7.32 7.30 2jrsA13 SER 76 H 0.15 0.30 0.12 -0.55 8.46 8.49 2jrsA13 SER 76 HA 0.07 0.14 0.73 -0.75 4.49 4.68 2jrsA13 SER 76 HB2 0.07 0.02 0.09 -0.04 3.95 4.09 2jrsA13 SER 76 HB3 0.05 0.11 0.18 -0.04 3.93 4.22 2jrsA13 ASP 77 H 0.17 0.04 -0.44 -0.55 8.40 7.63 2jrsA13 ASP 77 HA 0.05 0.25 0.70 -0.75 4.63 4.88 2jrsA13 ASP 77 HB2 0.07 0.16 -0.16 -0.04 2.71 2.74 2jrsA13 ASP 77 HB3 0.07 -0.03 0.09 -0.04 2.70 2.78 2jrsA13 SER 78 H 0.03 0.29 0.04 -0.55 8.46 8.28 2jrsA13 SER 78 HA 0.01 0.10 0.34 -0.75 4.49 4.19 2jrsA13 SER 78 HB2 0.02 -0.02 0.09 -0.04 3.95 4.01 2jrsA13 SER 78 HB3 0.03 0.05 0.05 -0.04 3.93 4.02 2jrsA13 GLU 79 H 0.00 0.08 -0.18 -0.55 8.60 7.96 2jrsA13 GLU 79 HA -0.02 0.12 0.38 -0.75 4.29 4.02 2jrsA13 GLU 79 HB2 0.00 -0.03 0.10 -0.04 2.09 2.12 2jrsA13 GLU 79 HB3 -0.00 0.09 0.01 -0.04 1.99 2.05 2jrsA13 GLU 79 HG2 0.01 0.02 0.02 -0.04 2.34 2.34 2jrsA13 GLU 79 HG3 0.01 -0.04 0.08 -0.04 2.34 2.35 2jrsA13 CYS 80 H -0.02 0.09 -0.10 -0.55 8.50 7.92 2jrsA13 CYS 80 HA -0.00 0.10 0.40 -0.75 4.58 4.32 2jrsA13 CYS 80 HB2 0.03 0.13 -0.24 -0.04 2.97 2.85 2jrsA13 CYS 80 HB3 0.02 0.03 0.09 -0.04 2.97 3.07 2jrsA13 ALA 81 H -0.19 0.28 -0.39 -0.55 8.40 7.55 2jrsA13 ALA 81 HA -0.64 0.05 0.37 -0.75 4.34 3.36 2jrsA13 ALA 81 HB3 -0.23 0.02 -0.01 -0.04 1.41 1.15 2jrsA13 LYS 82 H -0.12 0.49 -0.18 -0.55 8.42 8.05 2jrsA13 LYS 82 HA -0.15 0.02 0.46 -0.75 4.32 3.90 2jrsA13 LYS 82 HB2 -0.04 0.01 0.16 -0.04 1.87 1.97 2jrsA13 LYS 82 HB3 -0.05 0.12 0.21 -0.04 1.79 2.03 2jrsA13 LYS 82 HG2 -0.04 0.01 -0.19 -0.04 1.46 1.20 2jrsA13 LYS 82 HG3 -0.01 -0.02 0.06 -0.04 1.46 1.45 2jrsA13 LYS 82 HD2 -0.01 -0.01 -0.00 -0.04 1.69 1.63 2jrsA13 LYS 82 HD3 0.01 0.00 -0.01 -0.04 1.68 1.64 2jrsA13 LYS 82 HE2 0.05 0.01 0.01 -0.04 2.99 3.02 2jrsA13 LYS 82 HE3 0.01 -0.01 -0.00 -0.04 2.99 2.96 2jrsA13 LYS 83 H -0.12 0.47 -0.16 -0.55 8.42 8.05 2jrsA13 LYS 83 HA -0.09 0.04 0.43 -0.75 4.32 3.94 2jrsA13 LYS 83 HB2 -0.00 -0.02 0.09 -0.04 1.87 1.89 2jrsA13 LYS 83 HB3 -0.00 0.10 0.15 -0.04 1.79 2.00 2jrsA13 LYS 83 HG2 0.20 0.02 -0.22 -0.04 1.46 1.42 2jrsA13 LYS 83 HG3 0.05 -0.02 0.01 -0.04 1.46 1.45 2jrsA13 LYS 83 HD2 0.08 -0.04 -0.01 -0.04 1.69 1.67 2jrsA13 LYS 83 HD3 0.26 0.04 -0.01 -0.04 1.68 1.93 2jrsA13 LYS 83 HE2 0.04 0.00 -0.02 -0.04 2.99 2.97 2jrsA13 LYS 83 HE3 0.19 0.02 -0.05 -0.04 2.99 3.10 2jrsA13 ALA 84 H -0.49 0.64 -0.07 -0.55 8.40 7.94 2jrsA13 ALA 84 HA -1.92 0.03 0.38 -0.75 4.34 2.08 2jrsA13 ALA 84 HB3 -0.72 0.02 0.08 -0.04 1.41 0.75 2jrsA13 LEU 85 H -0.28 0.59 -0.19 -0.55 8.37 7.94 2jrsA13 LEU 85 HA -0.09 -0.04 0.40 -0.75 4.35 3.86 2jrsA13 LEU 85 HB2 -0.15 -0.00 0.05 -0.04 1.64 1.50 2jrsA13 LEU 85 HB3 -0.18 0.12 0.17 -0.04 1.64 1.72 2jrsA13 LEU 85 HG -0.06 0.24 -0.01 -0.04 1.64 1.77 2jrsA13 LEU 85 HD13 -0.38 -0.06 -0.14 -0.04 0.93 0.31 2jrsA13 LEU 85 HD23 -0.05 -0.02 -0.18 -0.04 0.89 0.60 2jrsA13 GLU 86 H -0.16 0.54 -0.13 -0.55 8.60 8.31 2jrsA13 GLU 86 HA -0.04 0.01 0.30 -0.75 4.29 3.80 2jrsA13 GLU 86 HB2 -0.05 0.06 0.16 -0.04 2.09 2.22 2jrsA13 GLU 86 HB3 -0.06 0.03 0.12 -0.04 1.99 2.04 2jrsA13 GLU 86 HG2 -0.01 -0.06 0.01 -0.04 2.34 2.23 2jrsA13 GLU 86 HG3 -0.02 0.01 0.00 -0.04 2.34 2.30 2jrsA13 GLN 87 H -0.19 0.43 -0.36 -0.55 8.47 7.81 2jrsA13 GLN 87 HA -0.02 0.09 0.67 -0.75 4.36 4.34 2jrsA13 GLN 87 HB2 -0.13 0.16 0.10 -0.04 2.15 2.24 2jrsA13 GLN 87 HB3 -0.01 -0.05 -0.07 -0.04 2.02 1.85 2jrsA13 GLN 87 HG2 0.11 -0.05 -0.03 -0.04 2.40 2.39 2jrsA13 GLN 87 HG3 0.02 -0.01 0.02 -0.04 2.39 2.37 2jrsA13 GLN 87 HE21 -0.06 -0.13 -0.21 -0.04 6.97 6.54 2jrsA13 GLN 87 HE22 -0.02 -0.12 -0.01 -0.04 7.69 7.50 2jrsA13 LEU 88 H -0.21 0.55 0.04 -0.55 8.37 8.19 2jrsA13 LEU 88 HA -0.09 0.05 0.53 -0.75 4.35 4.08 2jrsA13 LEU 88 HB2 -0.27 0.07 0.05 -0.04 1.64 1.45 2jrsA13 LEU 88 HB3 -0.19 -0.12 0.05 -0.04 1.64 1.34 2jrsA13 LEU 88 HG -0.52 0.14 0.07 -0.04 1.64 1.30 2jrsA13 LEU 88 HD13 -1.11 -0.03 -0.12 -0.04 0.93 -0.37 2jrsA13 LEU 88 HD23 -0.35 -0.00 -0.12 -0.04 0.89 0.38 2jrsA13 ASN 89 H -0.05 0.60 0.04 -0.55 8.53 8.57 2jrsA13 ASN 89 HA 0.04 -0.04 0.70 -0.75 4.76 4.71 2jrsA13 ASN 89 HB2 -0.00 0.14 0.32 -0.04 2.88 3.30 2jrsA13 ASN 89 HB3 0.01 0.04 0.23 -0.04 2.79 3.03 2jrsA13 ASN 89 HD21 0.03 0.03 0.03 -0.04 7.03 7.08 2jrsA13 ASN 89 HD22 0.05 -0.13 -0.08 -0.04 7.74 7.55 2jrsA13 GLY 90 H 0.07 0.73 0.45 -0.55 8.43 9.13 2jrsA13 GLY 90 HA2 0.04 -0.08 0.29 -0.51 4.01 3.75 2jrsA13 GLY 90 HA3 0.05 0.21 0.78 -0.51 4.01 4.54 2jrsA13 PHE 91 H 0.18 0.57 -0.08 -0.55 8.34 8.45 2jrsA13 PHE 91 HA 0.00 0.04 0.52 -0.75 4.62 4.42 2jrsA13 PHE 91 HB2 -0.02 0.17 0.14 -0.04 3.15 3.41 2jrsA13 PHE 91 HB3 -0.01 0.09 0.26 -0.04 3.06 3.35 2jrsA13 PHE 91 HD2 0.01 -0.01 -0.11 -0.04 7.28 7.13 2jrsA13 PHE 91 HE2 0.01 -0.05 -0.08 -0.04 7.38 7.22 2jrsA13 PHE 91 HZ 0.01 -0.03 -0.05 -0.04 7.32 7.21 2jrsA13 GLU 92 H -0.48 0.18 0.12 -0.55 8.60 7.87 2jrsA13 GLU 92 HA -0.10 0.10 0.02 -0.75 4.29 3.56 2jrsA13 GLU 92 HB2 -0.29 0.00 0.12 -0.04 2.09 1.89 2jrsA13 GLU 92 HB3 -0.15 -0.08 -0.20 -0.04 1.99 1.51 2jrsA13 GLU 92 HG2 -0.07 0.00 -0.13 -0.04 2.34 2.09 2jrsA13 GLU 92 HG3 -0.12 0.10 0.03 -0.04 2.34 2.32 2jrsA13 LEU 93 H 0.05 0.43 0.26 -0.55 8.37 8.56 2jrsA13 LEU 93 HA 0.09 0.04 0.64 -0.75 4.35 4.37 2jrsA13 LEU 93 HB2 0.30 0.05 0.04 -0.04 1.64 2.00 2jrsA13 LEU 93 HB3 0.17 0.08 0.12 -0.04 1.64 1.97 2jrsA13 LEU 93 HG 0.14 -0.00 -0.21 -0.04 1.64 1.52 2jrsA13 LEU 93 HD13 0.21 -0.02 0.01 -0.04 0.93 1.08 2jrsA13 LEU 93 HD23 0.09 -0.02 -0.09 -0.04 0.89 0.83 2jrsA13 ALA 94 H 0.08 0.16 0.17 -0.55 8.40 8.26 2jrsA13 ALA 94 HA 0.05 0.02 0.30 -0.75 4.34 3.96 2jrsA13 ALA 94 HB3 0.18 0.05 0.07 -0.04 1.41 1.67 2jrsA13 GLY 95 H -0.05 0.15 -0.42 -0.55 8.43 7.57 2jrsA13 GLY 95 HA2 -0.09 0.02 0.19 -0.51 4.01 3.62 2jrsA13 GLY 95 HA3 -0.06 0.08 0.49 -0.51 4.01 4.01 2jrsA13 ARG 96 H -0.06 0.15 -0.60 -0.55 8.46 7.39 2jrsA13 ARG 96 HA -0.09 0.10 0.46 -0.75 4.34 4.06 2jrsA13 ARG 96 HB2 -0.35 0.08 -0.36 -0.04 1.90 1.23 2jrsA13 ARG 96 HB3 -0.78 0.02 -0.06 -0.04 1.80 0.93 2jrsA13 ARG 96 HG2 -0.06 0.05 -0.05 -0.04 1.67 1.57 2jrsA13 ARG 96 HG3 -0.11 -0.00 0.09 -0.04 1.67 1.61 2jrsA13 ARG 96 HD2 -0.27 0.01 -0.03 -0.04 3.22 2.88 2jrsA13 ARG 96 HD3 -0.31 -0.03 -0.04 -0.04 3.22 2.79 2jrsA13 PRO 97 HA -0.00 0.02 -0.01 -0.51 4.44 3.94 2jrsA13 PRO 97 HB2 0.03 -0.00 0.03 -0.04 2.28 2.30 2jrsA13 PRO 97 HB3 0.02 0.08 -0.04 -0.04 2.02 2.04 2jrsA13 PRO 97 HG2 0.00 0.03 0.05 -0.04 2.03 2.07 2jrsA13 PRO 97 HG3 -0.02 0.06 0.04 -0.04 2.03 2.07 2jrsA13 PRO 97 HD2 -0.01 0.11 0.15 -0.04 3.68 3.88 2jrsA13 PRO 97 HD3 -0.04 0.13 0.13 -0.04 3.65 3.82 2jrsA13 MET 98 H 0.07 0.49 0.04 -0.55 8.47 8.53 2jrsA13 MET 98 HA 0.05 0.12 0.83 -0.75 4.52 4.78 2jrsA13 MET 98 HB2 0.13 -0.05 0.17 -0.04 2.15 2.35 2jrsA13 MET 98 HB3 0.16 0.19 0.31 -0.04 2.03 2.64 2jrsA13 MET 98 HG2 0.07 -0.03 -0.39 -0.04 2.63 2.24 2jrsA13 MET 98 HG3 0.01 -0.06 -0.16 -0.04 2.56 2.31 2jrsA13 MET 98 HE3 0.14 0.02 -0.02 -0.04 2.10 2.20 2jrsA13 LYS 99 H 0.00 0.32 0.05 -0.55 8.42 8.25 2jrsA13 LYS 99 HA 0.03 0.07 0.64 -0.75 4.32 4.31 2jrsA13 LYS 99 HB2 0.00 0.16 0.30 -0.04 1.87 2.29 2jrsA13 LYS 99 HB3 0.06 -0.05 0.03 -0.04 1.79 1.79 2jrsA13 LYS 99 HG2 0.04 -0.02 -0.08 -0.04 1.46 1.36 2jrsA13 LYS 99 HG3 0.04 0.09 0.03 -0.04 1.46 1.57 2jrsA13 LYS 99 HD2 0.04 0.09 0.10 -0.04 1.69 1.89 2jrsA13 LYS 99 HD3 0.05 -0.07 0.01 -0.04 1.68 1.63 2jrsA13 LYS 99 HE2 0.04 -0.03 -0.02 -0.04 2.99 2.94 2jrsA13 LYS 99 HE3 0.04 0.07 0.02 -0.04 2.99 3.08 2jrsA13 VAL 100 H 0.03 0.21 0.17 -0.55 8.24 8.11 2jrsA13 VAL 100 HA -0.01 0.25 1.04 -0.75 4.13 4.65 2jrsA13 VAL 100 HB 0.02 0.06 0.20 -0.04 2.12 2.36 2jrsA13 VAL 100 HG13 0.11 -0.01 -0.19 -0.04 0.97 0.84 2jrsA13 VAL 100 HG23 0.09 0.01 -0.29 -0.04 0.95 0.73 2jrsA13 GLY 101 H 0.12 0.62 0.25 -0.55 8.43 8.87 2jrsA13 GLY 101 HA2 0.12 0.21 0.87 -0.51 4.01 4.70 2jrsA13 GLY 101 HA3 0.20 -0.08 0.27 -0.51 4.01 3.89 2jrsA13 HIS 102 H 0.33 0.18 0.13 -0.55 8.41 8.51 2jrsA13 HIS 102 HA 0.08 0.13 0.55 -0.75 4.63 4.64 2jrsA13 HIS 102 HB2 0.04 -0.04 0.26 -0.04 3.26 3.48 2jrsA13 HIS 102 HB3 0.05 0.05 0.14 -0.04 3.20 3.40 2jrsA13 HIS 102 HD2 0.03 -0.07 0.17 -0.04 6.97 7.06 2jrsA13 HIS 102 HE1 0.01 -0.04 0.04 -0.04 7.75 7.72 2jrsA13 VAL 103 H 0.18 0.24 0.04 -0.55 8.24 8.15 2jrsA13 VAL 103 HA 0.22 0.12 0.42 -0.75 4.13 4.13 2jrsA13 VAL 103 HB 0.08 0.01 0.12 -0.04 2.12 2.29 2jrsA13 VAL 103 HG13 0.14 -0.01 0.04 -0.04 0.97 1.10 2jrsA13 VAL 103 HG23 0.15 0.01 -0.20 -0.04 0.95 0.87 2jrsA13 THR 104 H 0.04 0.06 -0.23 -0.55 8.28 7.60 2jrsA13 THR 104 HA -0.07 0.04 0.20 -0.75 4.39 3.79 2jrsA13 THR 104 HB -0.13 0.21 0.25 -0.04 4.32 4.62 2jrsA13 THR 104 HG23 -0.14 -0.07 0.09 -0.04 1.22 1.06 2jrsA13 GLU 105 H -0.05 0.14 0.04 -0.55 8.60 8.18 2jrsA13 GLU 105 HA -0.03 0.04 0.36 -0.75 4.29 3.90 2jrsA13 GLU 105 HB2 -0.03 0.17 -0.14 -0.04 2.09 2.05 2jrsA13 GLU 105 HB3 -0.03 0.01 0.01 -0.04 1.99 1.94 2jrsA13 GLU 105 HG2 -0.04 -0.03 -0.20 -0.04 2.34 2.03 2jrsA13 GLU 105 HG3 -0.03 0.05 -0.09 -0.04 2.34 2.23 2jrsA13 ARG 106 H -0.04 0.46 0.32 -0.55 8.46 8.64 2jrsA13 ARG 106 HA -0.05 0.07 0.44 -0.75 4.34 4.04 2jrsA13 ARG 106 HB2 -0.12 0.01 0.21 -0.04 1.90 1.96 2jrsA13 ARG 106 HB3 -0.13 0.03 0.01 -0.04 1.80 1.68 2jrsA13 ARG 106 HG2 -0.05 0.02 -0.06 -0.04 1.67 1.54 2jrsA13 ARG 106 HG3 -0.04 -0.03 -0.02 -0.04 1.67 1.53 2jrsA13 ARG 106 HD2 -0.05 0.01 0.02 -0.04 3.22 3.15 2jrsA13 ARG 106 HD3 -0.06 0.01 -0.01 -0.04 3.22 3.12 2jrsA13 THR 107 H -0.03 0.21 0.20 -0.55 8.28 8.11 2jrsA13 THR 107 HA -0.03 0.20 0.75 -0.75 4.39 4.55 2jrsA13 THR 107 HB 0.02 -0.04 0.09 -0.04 4.32 4.34 2jrsA13 THR 107 HG23 0.05 0.02 -0.08 -0.04 1.22 1.17 2jrsA13 ASP 108 H -0.01 0.15 0.10 -0.55 8.40 8.09 2jrsA13 ASP 108 HA -0.01 0.27 0.64 -0.75 4.63 4.78 2jrsA13 ASP 108 HB2 0.00 0.03 0.07 -0.04 2.71 2.77 2jrsA13 ASP 108 HB3 0.01 0.09 -0.08 -0.04 2.70 2.68