============================================================================= 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 -35.465 12.954 18.049 -99.200 -91.000 HIS 4 0.900 -33.184 12.201 11.238 -99.200 -91.000 HIS 5 0.900 -31.346 17.705 16.715 -99.200 -91.000 HIS 6 0.900 -24.121 11.610 13.921 -99.200 -91.000 HIS 7 0.900 -27.613 17.500 9.143 -99.200 -91.000 HIS 8 0.900 -20.634 14.227 7.306 -99.200 -91.000 HIS 10 0.900 -13.823 17.233 7.179 -99.200 -91.000 TYR 30 0.840 -2.575 2.806 8.210 -99.200 -91.000 HIS 35 0.900 12.692 1.067 6.947 -99.200 -91.000 PHE 36 1.000 14.052 6.286 8.592 -99.200 -91.000 PHE 47 1.000 0.383 -2.127 -1.798 -99.200 -91.000 PHE 50 1.000 -0.989 -8.004 -5.527 -99.200 -91.000 TYR 70 0.840 0.912 7.552 9.412 -99.200 -91.000 PHE 72 1.000 -4.472 6.685 5.211 -99.200 -91.000 PHE 75 1.000 -4.755 -0.921 -5.078 -99.200 -91.000 PHE 91 1.000 6.939 -7.772 0.111 -99.200 -91.000 HIS 102 0.900 -11.026 -2.457 6.613 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2jrsA16 MET 1 HA 0.03 -0.03 0.14 -0.75 4.52 3.91 2jrsA16 MET 1 HB2 0.03 -0.06 0.01 -0.04 2.15 2.09 2jrsA16 MET 1 HB3 0.03 0.02 0.02 -0.04 2.03 2.06 2jrsA16 MET 1 HG2 0.05 0.02 -0.06 -0.04 2.63 2.59 2jrsA16 MET 1 HG3 0.04 -0.06 -0.46 -0.04 2.56 2.03 2jrsA16 MET 1 HE3 0.03 0.01 -0.02 -0.04 2.10 2.07 2jrsA16 GLY 2 H 0.03 0.10 0.02 -0.55 8.43 8.04 2jrsA16 GLY 2 HA2 -0.10 0.13 0.59 -0.51 4.01 4.12 2jrsA16 GLY 2 HA3 0.02 -0.00 0.36 -0.51 4.01 3.88 2jrsA16 HIS 3 H 0.01 0.48 0.11 -0.55 8.41 8.46 2jrsA16 HIS 3 HA -0.33 -0.03 0.26 -0.75 4.63 3.77 2jrsA16 HIS 3 HB2 0.06 -0.02 0.02 -0.04 3.26 3.28 2jrsA16 HIS 3 HB3 -0.01 0.07 0.06 -0.04 3.20 3.28 2jrsA16 HIS 3 HD2 -0.05 0.20 0.16 -0.04 6.97 7.24 2jrsA16 HIS 3 HE1 -0.02 -0.02 0.04 -0.04 7.75 7.71 2jrsA16 HIS 4 H -0.14 0.26 0.36 -0.55 8.41 8.35 2jrsA16 HIS 4 HA -0.06 0.21 0.84 -0.75 4.63 4.87 2jrsA16 HIS 4 HB2 0.03 -0.05 0.17 -0.04 3.26 3.37 2jrsA16 HIS 4 HB3 0.07 -0.04 0.01 -0.04 3.20 3.19 2jrsA16 HIS 4 HD2 -0.04 -0.00 -0.02 -0.04 6.97 6.87 2jrsA16 HIS 4 HE1 -0.05 -0.04 -0.01 -0.04 7.75 7.61 2jrsA16 HIS 5 H 0.01 0.12 0.10 -0.55 8.41 8.10 2jrsA16 HIS 5 HA 0.05 0.02 0.33 -0.75 4.63 4.28 2jrsA16 HIS 5 HB2 0.12 0.27 -0.15 -0.04 3.26 3.46 2jrsA16 HIS 5 HB3 0.07 -0.01 0.08 -0.04 3.20 3.30 2jrsA16 HIS 5 HD2 0.01 0.00 0.01 -0.04 6.97 6.95 2jrsA16 HIS 5 HE1 0.08 0.04 -0.07 -0.04 7.75 7.75 2jrsA16 HIS 6 H 0.37 0.06 -1.09 -0.55 8.41 7.21 2jrsA16 HIS 6 HA 0.16 0.12 0.31 -0.75 4.63 4.47 2jrsA16 HIS 6 HB2 0.13 0.13 0.07 -0.04 3.26 3.54 2jrsA16 HIS 6 HB3 0.12 -0.05 0.12 -0.04 3.20 3.34 2jrsA16 HIS 6 HD2 0.05 -0.03 0.05 -0.04 6.97 7.00 2jrsA16 HIS 6 HE1 0.04 -0.01 -0.04 -0.04 7.75 7.70 2jrsA16 HIS 7 H 0.22 0.61 0.04 -0.55 8.41 8.74 2jrsA16 HIS 7 HA -0.01 0.12 0.78 -0.75 4.63 4.76 2jrsA16 HIS 7 HB2 -0.00 0.04 0.07 -0.04 3.26 3.33 2jrsA16 HIS 7 HB3 -0.06 0.01 -0.11 -0.04 3.20 3.00 2jrsA16 HIS 7 HD2 0.07 -0.17 -0.60 -0.04 6.97 6.22 2jrsA16 HIS 7 HE1 -0.02 0.02 -0.05 -0.04 7.75 7.65 2jrsA16 HIS 8 H 0.01 0.18 0.06 -0.55 8.41 8.12 2jrsA16 HIS 8 HA -0.05 0.12 0.57 -0.75 4.63 4.51 2jrsA16 HIS 8 HB2 -0.02 0.01 -0.00 -0.04 3.26 3.21 2jrsA16 HIS 8 HB3 -0.08 0.03 0.03 -0.04 3.20 3.13 2jrsA16 HIS 8 HD2 0.08 -0.00 0.05 -0.04 6.97 7.05 2jrsA16 HIS 8 HE1 -0.03 -0.02 0.04 -0.04 7.75 7.70 2jrsA16 SER 9 H 0.03 0.33 0.13 -0.55 8.46 8.41 2jrsA16 SER 9 HA -0.02 0.05 0.43 -0.75 4.49 4.19 2jrsA16 SER 9 HB2 0.03 -0.01 0.21 -0.04 3.95 4.14 2jrsA16 SER 9 HB3 0.02 -0.01 0.06 -0.04 3.93 3.95 2jrsA16 HIS 10 H 0.02 0.51 0.29 -0.55 8.41 8.68 2jrsA16 HIS 10 HA 0.01 0.07 0.52 -0.75 4.63 4.48 2jrsA16 HIS 10 HB2 0.05 0.10 -0.27 -0.04 3.26 3.11 2jrsA16 HIS 10 HB3 0.13 0.10 -0.13 -0.04 3.20 3.27 2jrsA16 HIS 10 HD2 0.01 0.07 0.09 -0.04 6.97 7.10 2jrsA16 HIS 10 HE1 -0.00 0.02 0.00 -0.04 7.75 7.73 2jrsA16 MET 11 H -0.54 0.16 0.09 -0.55 8.47 7.63 2jrsA16 MET 11 HA -0.15 0.09 0.33 -0.75 4.52 4.03 2jrsA16 MET 11 HB2 -0.20 0.03 0.12 -0.04 2.15 2.05 2jrsA16 MET 11 HB3 -0.42 -0.03 0.08 -0.04 2.03 1.62 2jrsA16 MET 11 HG2 -0.12 -0.01 -0.16 -0.04 2.63 2.30 2jrsA16 MET 11 HG3 -0.09 0.02 0.06 -0.04 2.56 2.50 2jrsA16 MET 11 HE3 -0.06 0.00 0.01 -0.04 2.10 2.02 2jrsA16 ALA 12 H -0.55 0.03 -0.34 -0.55 8.40 6.99 2jrsA16 ALA 12 HA -0.01 0.06 0.56 -0.75 4.34 4.19 2jrsA16 ALA 12 HB3 0.14 -0.00 0.10 -0.04 1.41 1.61 2jrsA16 ALA 13 H 0.00 0.43 0.09 -0.55 8.40 8.38 2jrsA16 ALA 13 HA 0.21 0.12 0.84 -0.75 4.34 4.76 2jrsA16 ALA 13 HB3 -0.09 0.05 0.07 -0.04 1.41 1.40 2jrsA16 ALA 14 H 0.10 0.07 -0.05 -0.55 8.40 7.97 2jrsA16 ALA 14 HA 0.02 0.14 0.40 -0.75 4.34 4.14 2jrsA16 ALA 14 HB3 0.01 0.10 -0.18 -0.04 1.41 1.30 2jrsA16 MET 15 H 0.04 0.04 0.01 -0.55 8.47 8.02 2jrsA16 MET 15 HA 0.01 0.03 0.39 -0.75 4.52 4.19 2jrsA16 MET 15 HB2 0.01 -0.03 -0.08 -0.04 2.15 2.01 2jrsA16 MET 15 HB3 0.01 0.20 0.21 -0.04 2.03 2.41 2jrsA16 MET 15 HG2 0.00 0.05 -0.14 -0.04 2.63 2.50 2jrsA16 MET 15 HG3 -0.00 -0.04 0.02 -0.04 2.56 2.49 2jrsA16 MET 15 HE3 0.00 0.02 0.02 -0.04 2.10 2.10 2jrsA16 ALA 16 H 0.01 0.65 0.31 -0.55 8.40 8.82 2jrsA16 ALA 16 HA 0.01 0.09 0.62 -0.75 4.34 4.30 2jrsA16 ALA 16 HB3 0.00 0.02 0.11 -0.04 1.41 1.51 2jrsA16 ASN 17 H 0.01 0.12 -0.78 -0.55 8.53 7.32 2jrsA16 ASN 17 HA 0.00 0.01 0.17 -0.75 4.76 4.19 2jrsA16 ASN 17 HB2 0.00 0.23 -0.04 -0.04 2.88 3.04 2jrsA16 ASN 17 HB3 0.00 -0.27 0.21 -0.04 2.79 2.69 2jrsA16 ASN 17 HD21 -0.00 -0.05 0.03 -0.04 7.03 6.97 2jrsA16 ASN 17 HD22 0.00 0.03 -0.03 -0.04 7.74 7.70 2jrsA16 ASN 18 H -0.00 0.03 0.16 -0.55 8.53 8.17 2jrsA16 ASN 18 HA -0.00 0.27 0.80 -0.75 4.76 5.07 2jrsA16 ASN 18 HB2 -0.00 -0.05 0.07 -0.04 2.88 2.86 2jrsA16 ASN 18 HB3 -0.00 0.05 0.06 -0.04 2.79 2.86 2jrsA16 ASN 18 HD21 -0.01 0.03 0.04 -0.04 7.03 7.05 2jrsA16 ASN 18 HD22 -0.01 0.06 -0.01 -0.04 7.74 7.75 2jrsA16 LEU 19 H -0.00 -0.09 0.12 -0.55 8.37 7.85 2jrsA16 LEU 19 HA -0.00 0.28 0.77 -0.75 4.35 4.65 2jrsA16 LEU 19 HB2 -0.00 0.02 0.15 -0.04 1.64 1.77 2jrsA16 LEU 19 HB3 -0.00 0.06 -0.09 -0.04 1.64 1.57 2jrsA16 LEU 19 HG -0.00 -0.13 0.02 -0.04 1.64 1.48 2jrsA16 LEU 19 HD13 0.00 0.01 -0.17 -0.04 0.93 0.73 2jrsA16 LEU 19 HD23 -0.00 0.01 -0.03 -0.04 0.89 0.83 2jrsA16 GLN 20 H 0.00 0.04 -0.05 -0.55 8.47 7.92 2jrsA16 GLN 20 HA 0.00 0.03 0.55 -0.75 4.36 4.19 2jrsA16 GLN 20 HB2 0.00 -0.13 0.02 -0.04 2.15 2.01 2jrsA16 GLN 20 HB3 0.00 0.35 0.08 -0.04 2.02 2.41 2jrsA16 GLN 20 HG2 0.01 0.06 -0.44 -0.04 2.40 1.98 2jrsA16 GLN 20 HG3 0.01 -0.02 -0.06 -0.04 2.39 2.27 2jrsA16 GLN 20 HE21 0.01 -0.04 -0.09 -0.04 6.97 6.81 2jrsA16 GLN 20 HE22 0.01 0.01 -0.22 -0.04 7.69 7.45 2jrsA16 LYS 21 H 0.00 0.13 0.19 -0.55 8.42 8.19 2jrsA16 LYS 21 HA 0.00 0.13 0.68 -0.75 4.32 4.38 2jrsA16 LYS 21 HB2 0.00 -0.01 0.03 -0.04 1.87 1.85 2jrsA16 LYS 21 HB3 0.00 0.05 0.07 -0.04 1.79 1.87 2jrsA16 LYS 21 HG2 0.00 -0.00 0.19 -0.04 1.46 1.61 2jrsA16 LYS 21 HG3 0.00 -0.02 0.14 -0.04 1.46 1.55 2jrsA16 LYS 21 HD2 0.00 -0.01 0.02 -0.04 1.69 1.66 2jrsA16 LYS 21 HD3 0.00 0.02 0.05 -0.04 1.68 1.71 2jrsA16 LYS 21 HE2 0.00 0.00 0.05 -0.04 2.99 3.01 2jrsA16 LYS 21 HE3 0.00 -0.02 0.04 -0.04 2.99 2.98 2jrsA16 GLY 22 H 0.00 0.27 0.19 -0.55 8.43 8.34 2jrsA16 GLY 22 HA2 0.00 -0.01 0.31 -0.51 4.01 3.81 2jrsA16 GLY 22 HA3 0.01 0.14 0.59 -0.51 4.01 4.24 2jrsA16 SER 23 H 0.00 0.09 0.18 -0.55 8.46 8.19 2jrsA16 SER 23 HA 0.00 0.25 0.92 -0.75 4.49 4.91 2jrsA16 SER 23 HB2 0.00 -0.02 0.08 -0.04 3.95 3.98 2jrsA16 SER 23 HB3 -0.00 0.02 0.09 -0.04 3.93 4.00 2jrsA16 ALA 24 H 0.01 0.05 0.11 -0.55 8.40 8.02 2jrsA16 ALA 24 HA 0.01 0.11 0.43 -0.75 4.34 4.12 2jrsA16 ALA 24 HB3 0.00 0.03 -0.03 -0.04 1.41 1.37 2jrsA16 GLY 25 H 0.02 0.19 -0.11 -0.55 8.43 7.98 2jrsA16 GLY 25 HA2 0.03 0.01 0.56 -0.51 4.01 4.09 2jrsA16 GLY 25 HA3 0.03 0.12 0.30 -0.51 4.01 3.94 2jrsA16 PRO 26 HA 0.07 0.30 0.49 -0.51 4.44 4.79 2jrsA16 PRO 26 HB2 0.04 0.01 0.04 -0.04 2.28 2.33 2jrsA16 PRO 26 HB3 0.03 0.01 0.05 -0.04 2.02 2.08 2jrsA16 PRO 26 HG2 0.02 0.03 0.09 -0.04 2.03 2.13 2jrsA16 PRO 26 HG3 0.02 0.05 0.02 -0.04 2.03 2.08 2jrsA16 PRO 26 HD2 0.02 0.00 0.07 -0.04 3.68 3.73 2jrsA16 PRO 26 HD3 0.03 0.16 0.08 -0.04 3.65 3.88 2jrsA16 MET 27 H 0.11 0.48 0.31 -0.55 8.47 8.83 2jrsA16 MET 27 HA 0.06 0.14 0.76 -0.75 4.52 4.73 2jrsA16 MET 27 HB2 0.05 0.02 -0.11 -0.04 2.15 2.06 2jrsA16 MET 27 HB3 0.07 -0.06 0.05 -0.04 2.03 2.05 2jrsA16 MET 27 HG2 0.02 0.03 0.04 -0.04 2.63 2.68 2jrsA16 MET 27 HG3 -0.01 0.03 0.06 -0.04 2.56 2.60 2jrsA16 MET 27 HE3 0.04 0.00 -0.00 -0.04 2.10 2.10 2jrsA16 ARG 28 H 0.10 0.18 0.17 -0.55 8.46 8.36 2jrsA16 ARG 28 HA 0.18 0.30 1.05 -0.75 4.34 5.11 2jrsA16 ARG 28 HB2 0.10 0.03 -0.10 -0.04 1.90 1.89 2jrsA16 ARG 28 HB3 0.13 -0.05 0.15 -0.04 1.80 1.99 2jrsA16 ARG 28 HG2 0.35 0.02 -0.35 -0.04 1.67 1.64 2jrsA16 ARG 28 HG3 0.18 0.01 -0.20 -0.04 1.67 1.62 2jrsA16 ARG 28 HD2 0.07 -0.04 -0.06 -0.04 3.22 3.15 2jrsA16 ARG 28 HD3 -0.10 -0.01 -0.10 -0.04 3.22 2.96 2jrsA16 LEU 29 H 0.21 0.76 0.34 -0.55 8.37 9.14 2jrsA16 LEU 29 HA 0.16 0.13 0.77 -0.75 4.35 4.65 2jrsA16 LEU 29 HB2 0.14 -0.06 0.09 -0.04 1.64 1.77 2jrsA16 LEU 29 HB3 0.11 0.06 -0.14 -0.04 1.64 1.62 2jrsA16 LEU 29 HG 0.11 -0.04 -0.13 -0.04 1.64 1.53 2jrsA16 LEU 29 HD13 0.00 0.03 -0.07 -0.04 0.93 0.84 2jrsA16 LEU 29 HD23 0.03 0.00 -0.30 -0.04 0.89 0.58 2jrsA16 TYR 30 H 0.18 0.65 0.28 -0.55 8.29 8.85 2jrsA16 TYR 30 HA -0.39 0.09 0.94 -0.75 4.56 4.46 2jrsA16 TYR 30 HB2 -0.10 -0.09 0.01 -0.04 3.06 2.83 2jrsA16 TYR 30 HB3 -0.06 0.32 0.19 -0.04 2.98 3.39 2jrsA16 TYR 30 HD2 -0.69 0.01 -0.06 -0.04 7.15 6.38 2jrsA16 TYR 30 HE2 -0.20 -0.02 -0.09 -0.04 6.85 6.50 2jrsA16 VAL 31 H -0.38 0.73 0.40 -0.55 8.24 8.43 2jrsA16 VAL 31 HA -0.30 0.33 0.97 -0.75 4.13 4.37 2jrsA16 VAL 31 HB -0.20 -0.06 0.18 -0.04 2.12 2.00 2jrsA16 VAL 31 HG13 -0.02 -0.03 -0.22 -0.04 0.97 0.67 2jrsA16 VAL 31 HG23 -0.18 0.01 -0.18 -0.04 0.95 0.56 2jrsA16 GLY 32 H -0.47 0.84 0.26 -0.55 8.43 8.51 2jrsA16 GLY 32 HA2 -0.14 0.06 1.10 -0.51 4.01 4.52 2jrsA16 GLY 32 HA3 -0.31 0.05 0.42 -0.51 4.01 3.65 2jrsA16 SER 33 H -0.03 0.03 0.20 -0.55 8.46 8.11 2jrsA16 SER 33 HA 0.02 0.12 0.33 -0.75 4.49 4.20 2jrsA16 SER 33 HB2 0.03 0.13 0.18 -0.04 3.95 4.25 2jrsA16 SER 33 HB3 -0.00 0.13 0.27 -0.04 3.93 4.28 2jrsA16 LEU 34 H 0.01 0.44 0.16 -0.55 8.37 8.43 2jrsA16 LEU 34 HA -0.05 0.11 0.34 -0.75 4.35 4.00 2jrsA16 LEU 34 HB2 -0.03 -0.13 0.02 -0.04 1.64 1.46 2jrsA16 LEU 34 HB3 -0.05 0.05 0.03 -0.04 1.64 1.62 2jrsA16 LEU 34 HG -0.04 0.02 -0.03 -0.04 1.64 1.55 2jrsA16 LEU 34 HD13 -0.06 0.01 -0.18 -0.04 0.93 0.66 2jrsA16 LEU 34 HD23 -0.02 0.01 -0.21 -0.04 0.89 0.63 2jrsA16 HIS 35 H -0.06 0.48 0.18 -0.55 8.41 8.47 2jrsA16 HIS 35 HA -0.27 0.10 0.40 -0.75 4.63 4.11 2jrsA16 HIS 35 HB2 -0.65 0.02 0.06 -0.04 3.26 2.65 2jrsA16 HIS 35 HB3 -0.22 0.08 0.03 -0.04 3.20 3.04 2jrsA16 HIS 35 HD2 -0.11 0.18 0.08 -0.04 6.97 7.08 2jrsA16 HIS 35 HE1 -0.10 0.00 0.05 -0.04 7.75 7.66 2jrsA16 PHE 36 H -0.04 0.52 0.24 -0.55 8.34 8.51 2jrsA16 PHE 36 HA -0.03 -0.01 0.28 -0.75 4.62 4.10 2jrsA16 PHE 36 HB2 -0.00 0.02 0.19 -0.04 3.15 3.31 2jrsA16 PHE 36 HB3 0.01 -0.05 0.08 -0.04 3.06 3.06 2jrsA16 PHE 36 HD2 0.03 -0.01 -0.10 -0.04 7.28 7.16 2jrsA16 PHE 36 HE2 0.07 0.01 -0.06 -0.04 7.38 7.36 2jrsA16 PHE 36 HZ 0.07 0.01 -0.05 -0.04 7.32 7.31 2jrsA16 ASN 37 H -0.29 -0.05 -0.79 -0.55 8.53 6.85 2jrsA16 ASN 37 HA -0.02 0.15 0.62 -0.75 4.76 4.76 2jrsA16 ASN 37 HB2 -0.49 0.07 -0.01 -0.04 2.88 2.41 2jrsA16 ASN 37 HB3 -0.11 -0.06 0.16 -0.04 2.79 2.73 2jrsA16 ASN 37 HD21 -0.39 0.47 -0.06 -0.04 7.03 7.02 2jrsA16 ASN 37 HD22 0.36 -0.08 -0.09 -0.04 7.74 7.89 2jrsA16 ILE 38 H -0.12 0.03 -0.13 -0.55 8.25 7.49 2jrsA16 ILE 38 HA -0.05 0.19 0.89 -0.75 4.18 4.45 2jrsA16 ILE 38 HB -0.07 -0.09 -0.00 -0.04 1.89 1.68 2jrsA16 ILE 38 HG12 -0.04 0.08 -0.17 -0.04 1.49 1.32 2jrsA16 ILE 38 HG13 -0.09 0.11 -0.24 -0.04 1.21 0.95 2jrsA16 ILE 38 HG23 0.00 0.02 -0.18 -0.04 0.93 0.73 2jrsA16 ILE 38 HD13 -0.38 -0.08 -0.21 -0.04 0.88 0.17 2jrsA16 THR 39 H -0.01 0.15 0.09 -0.55 8.28 7.96 2jrsA16 THR 39 HA -0.02 0.26 0.68 -0.75 4.39 4.56 2jrsA16 THR 39 HB -0.01 -0.06 0.12 -0.04 4.32 4.34 2jrsA16 THR 39 HG23 -0.01 0.07 -0.16 -0.04 1.22 1.08 2jrsA16 GLU 40 H -0.02 0.24 0.12 -0.55 8.60 8.40 2jrsA16 GLU 40 HA -0.04 0.09 0.39 -0.75 4.29 3.98 2jrsA16 GLU 40 HB2 -0.02 -0.00 0.15 -0.04 2.09 2.18 2jrsA16 GLU 40 HB3 -0.03 0.06 -0.02 -0.04 1.99 1.95 2jrsA16 GLU 40 HG2 -0.03 -0.01 -0.02 -0.04 2.34 2.23 2jrsA16 GLU 40 HG3 -0.02 -0.02 0.06 -0.04 2.34 2.32 2jrsA16 ASP 41 H -0.01 0.12 -0.13 -0.55 8.40 7.84 2jrsA16 ASP 41 HA -0.00 0.11 0.27 -0.75 4.63 4.25 2jrsA16 ASP 41 HB2 0.00 -0.00 0.00 -0.04 2.71 2.67 2jrsA16 ASP 41 HB3 0.00 0.10 0.02 -0.04 2.70 2.78 2jrsA16 MET 42 H 0.01 0.01 -0.53 -0.55 8.47 7.41 2jrsA16 MET 42 HA 0.03 0.18 0.56 -0.75 4.52 4.54 2jrsA16 MET 42 HB2 0.01 -0.01 0.09 -0.04 2.15 2.20 2jrsA16 MET 42 HB3 0.02 0.04 0.13 -0.04 2.03 2.17 2jrsA16 MET 42 HG2 0.03 0.02 0.01 -0.04 2.63 2.65 2jrsA16 MET 42 HG3 0.06 0.03 -0.23 -0.04 2.56 2.38 2jrsA16 MET 42 HE3 0.09 0.01 -0.02 -0.04 2.10 2.15 2jrsA16 LEU 43 H 0.02 0.40 -0.08 -0.55 8.37 8.18 2jrsA16 LEU 43 HA 0.22 0.09 0.39 -0.75 4.35 4.30 2jrsA16 LEU 43 HB2 -0.07 0.05 0.13 -0.04 1.64 1.71 2jrsA16 LEU 43 HB3 -0.20 -0.00 -0.06 -0.04 1.64 1.34 2jrsA16 LEU 43 HG 0.01 0.04 -0.05 -0.04 1.64 1.60 2jrsA16 LEU 43 HD13 -0.09 -0.01 -0.16 -0.04 0.93 0.62 2jrsA16 LEU 43 HD23 0.09 0.01 -0.11 -0.04 0.89 0.84 2jrsA16 ARG 44 H 0.00 0.75 0.02 -0.55 8.46 8.68 2jrsA16 ARG 44 HA 0.04 -0.04 0.31 -0.75 4.34 3.89 2jrsA16 ARG 44 HB2 -0.05 -0.02 0.01 -0.04 1.90 1.81 2jrsA16 ARG 44 HB3 -0.01 -0.02 0.00 -0.04 1.80 1.73 2jrsA16 ARG 44 HG2 -0.01 0.07 -0.19 -0.04 1.67 1.50 2jrsA16 ARG 44 HG3 -0.04 -0.07 -0.00 -0.04 1.67 1.51 2jrsA16 ARG 44 HD2 -0.04 0.06 -0.07 -0.04 3.22 3.13 2jrsA16 ARG 44 HD3 -0.07 -0.04 -0.11 -0.04 3.22 2.96 2jrsA16 GLY 45 H 0.05 0.21 -0.74 -0.55 8.43 7.41 2jrsA16 GLY 45 HA2 0.03 0.00 0.40 -0.51 4.01 3.93 2jrsA16 GLY 45 HA3 0.03 0.10 0.29 -0.51 4.01 3.93 2jrsA16 ILE 46 H 0.11 0.35 -0.23 -0.55 8.25 7.94 2jrsA16 ILE 46 HA -0.03 0.11 0.65 -0.75 4.18 4.15 2jrsA16 ILE 46 HB 0.03 0.01 0.10 -0.04 1.89 1.99 2jrsA16 ILE 46 HG12 -0.06 -0.01 -0.04 -0.04 1.49 1.33 2jrsA16 ILE 46 HG13 0.03 0.25 0.06 -0.04 1.21 1.52 2jrsA16 ILE 46 HG23 -0.39 -0.01 -0.07 -0.04 0.93 0.42 2jrsA16 ILE 46 HD13 -0.10 -0.04 -0.06 -0.04 0.88 0.64 2jrsA16 PHE 47 H 0.38 0.62 0.02 -0.55 8.34 8.80 2jrsA16 PHE 47 HA 0.37 0.09 0.32 -0.75 4.62 4.65 2jrsA16 PHE 47 HB2 0.09 0.01 -0.06 -0.04 3.15 3.14 2jrsA16 PHE 47 HB3 0.42 -0.08 -0.16 -0.04 3.06 3.20 2jrsA16 PHE 47 HD2 0.19 0.14 -0.04 -0.04 7.28 7.52 2jrsA16 PHE 47 HE2 -0.01 -0.02 -0.15 -0.04 7.38 7.15 2jrsA16 PHE 47 HZ -0.03 0.00 -0.16 -0.04 7.32 7.09 2jrsA16 GLU 48 H 0.20 0.53 -0.05 -0.55 8.60 8.73 2jrsA16 GLU 48 HA 0.18 -0.12 0.10 -0.75 4.29 3.69 2jrsA16 GLU 48 HB2 0.01 -0.10 0.08 -0.04 2.09 2.04 2jrsA16 GLU 48 HB3 0.04 0.18 0.02 -0.04 1.99 2.18 2jrsA16 GLU 48 HG2 0.03 0.14 -0.13 -0.04 2.34 2.34 2jrsA16 GLU 48 HG3 0.02 -0.22 -0.03 -0.04 2.34 2.07 2jrsA16 PRO 49 HA -0.04 0.03 0.41 -0.51 4.44 4.33 2jrsA16 PRO 49 HB2 -0.32 0.09 -0.12 -0.04 2.28 1.90 2jrsA16 PRO 49 HB3 -0.16 -0.03 0.05 -0.04 2.02 1.84 2jrsA16 PRO 49 HG2 -0.07 0.15 0.03 -0.04 2.03 2.11 2jrsA16 PRO 49 HG3 -0.04 -0.05 0.04 -0.04 2.03 1.94 2jrsA16 PRO 49 HD2 0.10 -0.02 -0.96 -0.04 3.68 2.76 2jrsA16 PRO 49 HD3 0.04 0.10 -0.09 -0.04 3.65 3.66 2jrsA16 PHE 50 H 0.24 0.40 -0.61 -0.55 8.34 7.81 2jrsA16 PHE 50 HA 0.02 0.07 0.56 -0.75 4.62 4.51 2jrsA16 PHE 50 HB2 0.14 0.19 0.09 -0.04 3.15 3.52 2jrsA16 PHE 50 HB3 0.01 -0.08 0.05 -0.04 3.06 2.99 2jrsA16 PHE 50 HD2 -0.04 0.06 0.04 -0.04 7.28 7.30 2jrsA16 PHE 50 HE2 -0.18 0.02 -0.07 -0.04 7.38 7.11 2jrsA16 PHE 50 HZ -0.16 -0.01 -0.07 -0.04 7.32 7.03 2jrsA16 GLY 51 H 0.25 0.42 -0.28 -0.55 8.43 8.26 2jrsA16 GLY 51 HA2 0.11 0.07 0.24 -0.51 4.01 3.92 2jrsA16 GLY 51 HA3 0.20 -0.14 0.49 -0.51 4.01 4.05 2jrsA16 ARG 52 H 0.26 0.10 0.08 -0.55 8.46 8.35 2jrsA16 ARG 52 HA 0.03 0.15 0.70 -0.75 4.34 4.47 2jrsA16 ARG 52 HB2 0.04 0.20 -0.09 -0.04 1.90 2.00 2jrsA16 ARG 52 HB3 0.07 -0.10 -0.06 -0.04 1.80 1.67 2jrsA16 ARG 52 HG2 -0.00 0.07 -0.09 -0.04 1.67 1.61 2jrsA16 ARG 52 HG3 0.02 0.03 -0.04 -0.04 1.67 1.63 2jrsA16 ARG 52 HD2 0.04 -0.01 -0.09 -0.04 3.22 3.12 2jrsA16 ARG 52 HD3 0.02 -0.18 -0.41 -0.04 3.22 2.61 2jrsA16 ILE 53 H -0.08 0.24 0.14 -0.55 8.25 8.01 2jrsA16 ILE 53 HA -0.37 0.09 0.92 -0.75 4.18 4.07 2jrsA16 ILE 53 HB -0.20 0.03 0.00 -0.04 1.89 1.69 2jrsA16 ILE 53 HG12 -1.54 0.02 -0.28 -0.04 1.49 -0.35 2jrsA16 ILE 53 HG13 -0.30 -0.05 -0.27 -0.04 1.21 0.54 2jrsA16 ILE 53 HG23 -0.33 0.01 -0.23 -0.04 0.93 0.34 2jrsA16 ILE 53 HD13 -0.16 -0.00 -0.17 -0.04 0.88 0.50 2jrsA16 GLU 54 H -0.13 0.63 0.35 -0.55 8.60 8.90 2jrsA16 GLU 54 HA -0.04 0.15 0.72 -0.75 4.29 4.37 2jrsA16 GLU 54 HB2 -0.02 0.01 0.10 -0.04 2.09 2.14 2jrsA16 GLU 54 HB3 -0.01 0.01 -0.02 -0.04 1.99 1.93 2jrsA16 GLU 54 HG2 -0.00 -0.10 -0.15 -0.04 2.34 2.05 2jrsA16 GLU 54 HG3 0.01 0.01 -0.13 -0.04 2.34 2.20 2jrsA16 SER 55 H -0.06 0.25 0.26 -0.55 8.46 8.36 2jrsA16 SER 55 HA -0.04 0.17 0.79 -0.75 4.49 4.65 2jrsA16 SER 55 HB2 -0.02 0.09 -0.16 -0.04 3.95 3.82 2jrsA16 SER 55 HB3 -0.01 -0.03 -0.01 -0.04 3.93 3.83 2jrsA16 ILE 56 H -0.03 0.24 0.15 -0.55 8.25 8.05 2jrsA16 ILE 56 HA -0.02 0.24 1.09 -0.75 4.18 4.73 2jrsA16 ILE 56 HB -0.05 -0.03 0.10 -0.04 1.89 1.87 2jrsA16 ILE 56 HG12 -0.14 0.00 -0.09 -0.04 1.49 1.22 2jrsA16 ILE 56 HG13 -0.11 -0.03 -0.34 -0.04 1.21 0.70 2jrsA16 ILE 56 HG23 -0.07 -0.01 -0.24 -0.04 0.93 0.58 2jrsA16 ILE 56 HD13 -0.12 -0.00 -0.07 -0.04 0.88 0.64 2jrsA16 GLN 57 H 0.06 0.79 0.30 -0.55 8.47 9.07 2jrsA16 GLN 57 HA 0.03 0.16 0.98 -0.75 4.36 4.77 2jrsA16 GLN 57 HB2 0.05 0.01 0.00 -0.04 2.15 2.17 2jrsA16 GLN 57 HB3 0.15 -0.02 0.22 -0.04 2.02 2.32 2jrsA16 GLN 57 HG2 0.05 -0.00 -0.03 -0.04 2.40 2.37 2jrsA16 GLN 57 HG3 0.10 -0.01 -0.27 -0.04 2.39 2.17 2jrsA16 GLN 57 HE21 0.01 -0.02 -0.02 -0.04 6.97 6.90 2jrsA16 GLN 57 HE22 0.01 0.02 0.01 -0.04 7.69 7.69 2jrsA16 LEU 58 H 0.01 0.21 0.17 -0.55 8.37 8.22 2jrsA16 LEU 58 HA -0.01 0.10 0.92 -0.75 4.35 4.61 2jrsA16 LEU 58 HB2 -0.02 0.02 0.10 -0.04 1.64 1.70 2jrsA16 LEU 58 HB3 -0.03 0.05 -0.00 -0.04 1.64 1.62 2jrsA16 LEU 58 HG -0.02 -0.00 -0.12 -0.04 1.64 1.46 2jrsA16 LEU 58 HD13 -0.02 -0.02 -0.02 -0.04 0.93 0.83 2jrsA16 LEU 58 HD23 -0.04 0.01 -0.22 -0.04 0.89 0.60 2jrsA16 MET 59 H -0.11 0.47 0.41 -0.55 8.47 8.69 2jrsA16 MET 59 HA -0.05 0.11 0.72 -0.75 4.52 4.54 2jrsA16 MET 59 HB2 -0.71 0.15 0.31 -0.04 2.15 1.86 2jrsA16 MET 59 HB3 -0.40 0.02 0.04 -0.04 2.03 1.65 2jrsA16 MET 59 HG2 0.13 -0.04 -0.06 -0.04 2.63 2.63 2jrsA16 MET 59 HG3 0.19 -0.01 -0.05 -0.04 2.56 2.65 2jrsA16 MET 59 HE3 0.21 -0.01 -0.08 -0.04 2.10 2.18 2jrsA16 MET 60 H -0.04 0.21 0.24 -0.55 8.47 8.33 2jrsA16 MET 60 HA -0.05 -0.04 0.99 -0.75 4.52 4.67 2jrsA16 MET 60 HB2 -0.01 -0.00 0.03 -0.04 2.15 2.12 2jrsA16 MET 60 HB3 -0.01 0.25 0.15 -0.04 2.03 2.38 2jrsA16 MET 60 HG2 -0.02 -0.04 -0.07 -0.04 2.63 2.46 2jrsA16 MET 60 HG3 -0.03 -0.05 -0.33 -0.04 2.56 2.12 2jrsA16 MET 60 HE3 -0.01 -0.03 -0.04 -0.04 2.10 1.98 2jrsA16 ASP 61 H -0.00 0.77 0.02 -0.55 8.40 8.64 2jrsA16 ASP 61 HA 0.01 0.14 0.56 -0.75 4.63 4.58 2jrsA16 ASP 61 HB2 0.01 0.16 -0.09 -0.04 2.71 2.76 2jrsA16 ASP 61 HB3 0.00 -0.21 0.16 -0.04 2.70 2.61 2jrsA16 SER 62 H 0.02 0.17 0.16 -0.55 8.46 8.26 2jrsA16 SER 62 HA 0.01 0.20 0.43 -0.75 4.49 4.37 2jrsA16 SER 62 HB2 0.01 0.05 0.13 -0.04 3.95 4.11 2jrsA16 SER 62 HB3 0.02 0.04 0.07 -0.04 3.93 4.01 2jrsA16 GLU 63 H 0.01 -0.13 -0.29 -0.55 8.60 7.64 2jrsA16 GLU 63 HA 0.01 0.27 0.80 -0.75 4.29 4.62 2jrsA16 GLU 63 HB2 0.01 -0.00 0.04 -0.04 2.09 2.10 2jrsA16 GLU 63 HB3 0.01 -0.20 0.18 -0.04 1.99 1.94 2jrsA16 GLU 63 HG2 0.01 0.05 0.02 -0.04 2.34 2.38 2jrsA16 GLU 63 HG3 0.01 0.01 0.00 -0.04 2.34 2.32 2jrsA16 THR 64 H 0.00 -0.02 0.10 -0.55 8.28 7.82 2jrsA16 THR 64 HA -0.00 0.25 0.62 -0.75 4.39 4.50 2jrsA16 THR 64 HB -0.00 0.04 0.05 -0.04 4.32 4.37 2jrsA16 THR 64 HG23 -0.00 -0.05 0.03 -0.04 1.22 1.16 2jrsA16 GLY 65 H 0.00 -0.18 -0.13 -0.55 8.43 7.57 2jrsA16 GLY 65 HA2 -0.00 0.28 0.29 -0.51 4.01 4.07 2jrsA16 GLY 65 HA3 -0.00 0.18 0.54 -0.51 4.01 4.22 2jrsA16 ARG 66 H -0.00 -0.15 0.02 -0.55 8.46 7.77 2jrsA16 ARG 66 HA -0.01 0.21 0.56 -0.75 4.34 4.35 2jrsA16 ARG 66 HB2 0.00 -0.02 0.09 -0.04 1.90 1.93 2jrsA16 ARG 66 HB3 -0.01 -0.02 0.23 -0.04 1.80 1.95 2jrsA16 ARG 66 HG2 -0.03 0.10 -0.02 -0.04 1.67 1.68 2jrsA16 ARG 66 HG3 -0.01 -0.14 -0.05 -0.04 1.67 1.43 2jrsA16 ARG 66 HD2 -0.04 0.06 0.04 -0.04 3.22 3.23 2jrsA16 ARG 66 HD3 -0.02 0.03 0.00 -0.04 3.22 3.19 2jrsA16 SER 67 H 0.03 0.17 0.19 -0.55 8.46 8.31 2jrsA16 SER 67 HA 0.00 0.16 1.03 -0.75 4.49 4.93 2jrsA16 SER 67 HB2 0.05 -0.03 0.19 -0.04 3.95 4.11 2jrsA16 SER 67 HB3 0.07 0.05 0.09 -0.04 3.93 4.10 2jrsA16 LYS 68 H -0.07 0.50 0.39 -0.55 8.42 8.68 2jrsA16 LYS 68 HA 0.05 0.17 0.82 -0.75 4.32 4.60 2jrsA16 LYS 68 HB2 -0.45 0.10 0.05 -0.04 1.87 1.54 2jrsA16 LYS 68 HB3 -0.12 0.01 -0.03 -0.04 1.79 1.60 2jrsA16 LYS 68 HG2 -0.05 -0.15 -0.61 -0.04 1.46 0.60 2jrsA16 LYS 68 HG3 -0.09 0.04 -0.23 -0.04 1.46 1.14 2jrsA16 LYS 68 HD2 0.06 0.05 -0.09 -0.04 1.69 1.67 2jrsA16 LYS 68 HD3 0.05 -0.06 -0.16 -0.04 1.68 1.46 2jrsA16 LYS 68 HE2 0.28 0.01 -0.02 -0.04 2.99 3.22 2jrsA16 LYS 68 HE3 0.14 -0.00 -0.02 -0.04 2.99 3.06 2jrsA16 GLY 69 H -0.09 0.11 0.28 -0.55 8.43 8.18 2jrsA16 GLY 69 HA2 0.03 0.38 0.38 -0.51 4.01 4.29 2jrsA16 GLY 69 HA3 0.12 0.23 0.75 -0.51 4.01 4.60 2jrsA16 TYR 70 H -0.30 0.13 0.25 -0.55 8.29 7.82 2jrsA16 TYR 70 HA -0.11 0.13 0.93 -0.75 4.56 4.76 2jrsA16 TYR 70 HB2 -0.02 0.06 0.03 -0.04 3.06 3.09 2jrsA16 TYR 70 HB3 -0.01 0.06 -0.02 -0.04 2.98 2.97 2jrsA16 TYR 70 HD2 0.11 0.04 -0.33 -0.04 7.15 6.93 2jrsA16 TYR 70 HE2 0.14 0.04 -0.09 -0.04 6.85 6.89 2jrsA16 GLY 71 H -0.11 0.74 0.42 -0.55 8.43 8.94 2jrsA16 GLY 71 HA2 0.04 0.12 0.89 -0.51 4.01 4.55 2jrsA16 GLY 71 HA3 -0.04 -0.02 0.40 -0.51 4.01 3.83 2jrsA16 PHE 72 H 0.24 0.69 0.37 -0.55 8.34 9.08 2jrsA16 PHE 72 HA 0.09 0.30 1.12 -0.75 4.62 5.38 2jrsA16 PHE 72 HB2 0.06 -0.04 0.17 -0.04 3.15 3.31 2jrsA16 PHE 72 HB3 0.08 0.02 -0.06 -0.04 3.06 3.06 2jrsA16 PHE 72 HD2 0.14 0.02 -0.13 -0.04 7.28 7.26 2jrsA16 PHE 72 HE2 0.12 0.00 -0.09 -0.04 7.38 7.37 2jrsA16 PHE 72 HZ -0.11 0.01 -0.07 -0.04 7.32 7.11 2jrsA16 ILE 73 H 0.06 0.75 0.35 -0.55 8.25 8.86 2jrsA16 ILE 73 HA -0.03 0.11 1.03 -0.75 4.18 4.53 2jrsA16 ILE 73 HB -0.08 0.01 0.09 -0.04 1.89 1.88 2jrsA16 ILE 73 HG12 -0.22 -0.03 -0.13 -0.04 1.49 1.06 2jrsA16 ILE 73 HG13 -0.23 0.01 -0.19 -0.04 1.21 0.76 2jrsA16 ILE 73 HG23 -0.31 -0.00 -0.21 -0.04 0.93 0.37 2jrsA16 ILE 73 HD13 -0.86 0.00 -0.15 -0.04 0.88 -0.17 2jrsA16 THR 74 H -0.05 0.57 0.35 -0.55 8.28 8.61 2jrsA16 THR 74 HA 0.14 0.32 1.09 -0.75 4.39 5.19 2jrsA16 THR 74 HB 0.00 -0.15 0.28 -0.04 4.32 4.40 2jrsA16 THR 74 HG23 0.05 0.01 -0.19 -0.04 1.22 1.05 2jrsA16 PHE 75 H 0.36 0.73 0.39 -0.55 8.34 9.26 2jrsA16 PHE 75 HA 0.03 0.12 1.03 -0.75 4.62 5.05 2jrsA16 PHE 75 HB2 0.04 0.04 0.18 -0.04 3.15 3.37 2jrsA16 PHE 75 HB3 0.04 -0.07 0.15 -0.04 3.06 3.14 2jrsA16 PHE 75 HD2 0.06 0.01 -0.15 -0.04 7.28 7.16 2jrsA16 PHE 75 HE2 0.10 0.06 -0.23 -0.04 7.38 7.28 2jrsA16 PHE 75 HZ 0.46 0.02 -0.19 -0.04 7.32 7.56 2jrsA16 SER 76 H 0.13 0.44 0.24 -0.55 8.46 8.73 2jrsA16 SER 76 HA 0.07 0.09 0.48 -0.75 4.49 4.38 2jrsA16 SER 76 HB2 0.04 -0.00 0.01 -0.04 3.95 3.95 2jrsA16 SER 76 HB3 0.06 0.04 0.03 -0.04 3.93 4.02 2jrsA16 ASP 77 H 0.19 0.04 -0.35 -0.55 8.40 7.73 2jrsA16 ASP 77 HA 0.05 0.22 0.82 -0.75 4.63 4.97 2jrsA16 ASP 77 HB2 0.07 0.15 -0.14 -0.04 2.71 2.74 2jrsA16 ASP 77 HB3 0.09 -0.08 0.06 -0.04 2.70 2.73 2jrsA16 SER 78 H 0.02 0.24 0.13 -0.55 8.46 8.31 2jrsA16 SER 78 HA -0.00 0.09 0.41 -0.75 4.49 4.23 2jrsA16 SER 78 HB2 0.00 0.06 0.02 -0.04 3.95 3.99 2jrsA16 SER 78 HB3 -0.01 -0.01 0.11 -0.04 3.93 3.98 2jrsA16 GLU 79 H -0.01 0.13 -0.01 -0.55 8.60 8.17 2jrsA16 GLU 79 HA -0.04 0.12 0.40 -0.75 4.29 4.01 2jrsA16 GLU 79 HB2 -0.00 -0.00 0.07 -0.04 2.09 2.11 2jrsA16 GLU 79 HB3 -0.01 0.09 0.02 -0.04 1.99 2.05 2jrsA16 GLU 79 HG2 -0.02 0.05 0.01 -0.04 2.34 2.34 2jrsA16 GLU 79 HG3 -0.01 -0.08 0.05 -0.04 2.34 2.26 2jrsA16 CYS 80 H -0.00 0.01 -0.27 -0.55 8.50 7.69 2jrsA16 CYS 80 HA 0.00 0.20 0.45 -0.75 4.58 4.48 2jrsA16 CYS 80 HB2 0.08 0.04 0.07 -0.04 2.97 3.13 2jrsA16 CYS 80 HB3 0.09 -0.01 0.05 -0.04 2.97 3.06 2jrsA16 ALA 81 H -0.18 0.37 -0.27 -0.55 8.40 7.76 2jrsA16 ALA 81 HA -1.36 0.05 0.41 -0.75 4.34 2.68 2jrsA16 ALA 81 HB3 -0.24 0.03 0.06 -0.04 1.41 1.22 2jrsA16 LYS 82 H -0.15 0.58 -0.05 -0.55 8.42 8.24 2jrsA16 LYS 82 HA -0.10 0.00 0.39 -0.75 4.32 3.85 2jrsA16 LYS 82 HB2 -0.07 0.02 0.11 -0.04 1.87 1.89 2jrsA16 LYS 82 HB3 -0.07 0.05 0.12 -0.04 1.79 1.84 2jrsA16 LYS 82 HG2 -0.06 0.03 -0.11 -0.04 1.46 1.28 2jrsA16 LYS 82 HG3 -0.05 -0.03 0.07 -0.04 1.46 1.42 2jrsA16 LYS 82 HD2 -0.04 0.02 -0.01 -0.04 1.69 1.62 2jrsA16 LYS 82 HD3 -0.05 -0.02 -0.01 -0.04 1.68 1.56 2jrsA16 LYS 82 HE2 -0.03 -0.01 -0.03 -0.04 2.99 2.88 2jrsA16 LYS 82 HE3 -0.04 -0.03 -0.02 -0.04 2.99 2.85 2jrsA16 LYS 83 H -0.15 0.46 -0.37 -0.55 8.42 7.80 2jrsA16 LYS 83 HA -0.11 0.03 0.48 -0.75 4.32 3.97 2jrsA16 LYS 83 HB2 -0.03 0.03 0.12 -0.04 1.87 1.95 2jrsA16 LYS 83 HB3 -0.06 0.12 0.16 -0.04 1.79 1.96 2jrsA16 LYS 83 HG2 0.12 0.01 -0.18 -0.04 1.46 1.37 2jrsA16 LYS 83 HG3 0.03 -0.04 0.02 -0.04 1.46 1.43 2jrsA16 LYS 83 HD2 0.07 -0.05 0.01 -0.04 1.69 1.67 2jrsA16 LYS 83 HD3 0.21 0.10 0.04 -0.04 1.68 1.99 2jrsA16 LYS 83 HE2 0.09 0.01 0.01 -0.04 2.99 3.06 2jrsA16 LYS 83 HE3 0.23 0.01 -0.02 -0.04 2.99 3.17 2jrsA16 ALA 84 H -0.43 0.49 -0.10 -0.55 8.40 7.81 2jrsA16 ALA 84 HA -1.97 0.07 0.41 -0.75 4.34 2.09 2jrsA16 ALA 84 HB3 -0.44 0.01 0.08 -0.04 1.41 1.02 2jrsA16 LEU 85 H -0.29 0.64 -0.19 -0.55 8.37 7.99 2jrsA16 LEU 85 HA -0.07 -0.02 0.35 -0.75 4.35 3.85 2jrsA16 LEU 85 HB2 -0.05 -0.03 -0.00 -0.04 1.64 1.51 2jrsA16 LEU 85 HB3 -0.09 0.09 0.16 -0.04 1.64 1.76 2jrsA16 LEU 85 HG 0.01 0.16 -0.12 -0.04 1.64 1.65 2jrsA16 LEU 85 HD13 0.07 -0.07 -0.09 -0.04 0.93 0.80 2jrsA16 LEU 85 HD23 -0.00 -0.01 -0.18 -0.04 0.89 0.66 2jrsA16 GLU 86 H -0.15 0.60 -0.08 -0.55 8.60 8.43 2jrsA16 GLU 86 HA -0.05 0.01 0.29 -0.75 4.29 3.79 2jrsA16 GLU 86 HB2 -0.06 -0.00 0.17 -0.04 2.09 2.16 2jrsA16 GLU 86 HB3 -0.08 0.07 0.13 -0.04 1.99 2.07 2jrsA16 GLU 86 HG2 -0.03 0.02 -0.02 -0.04 2.34 2.28 2jrsA16 GLU 86 HG3 -0.02 -0.03 0.10 -0.04 2.34 2.35 2jrsA16 GLN 87 H -0.24 0.32 -0.51 -0.55 8.47 7.49 2jrsA16 GLN 87 HA -0.02 0.10 0.67 -0.75 4.36 4.35 2jrsA16 GLN 87 HB2 -0.35 0.08 0.09 -0.04 2.15 1.93 2jrsA16 GLN 87 HB3 0.11 -0.07 0.02 -0.04 2.02 2.04 2jrsA16 GLN 87 HG2 -0.05 0.05 -0.01 -0.04 2.40 2.35 2jrsA16 GLN 87 HG3 0.26 -0.05 -0.03 -0.04 2.39 2.53 2jrsA16 GLN 87 HE21 0.11 -0.01 -0.02 -0.04 6.97 7.01 2jrsA16 GLN 87 HE22 0.05 -0.04 -0.01 -0.04 7.69 7.65 2jrsA16 LEU 88 H -0.25 0.45 -0.04 -0.55 8.37 7.99 2jrsA16 LEU 88 HA -0.05 0.10 0.72 -0.75 4.35 4.37 2jrsA16 LEU 88 HB2 -0.40 0.09 0.06 -0.04 1.64 1.34 2jrsA16 LEU 88 HB3 -0.31 -0.15 0.10 -0.04 1.64 1.24 2jrsA16 LEU 88 HG -0.53 0.09 -0.03 -0.04 1.64 1.13 2jrsA16 LEU 88 HD13 -1.20 -0.02 -0.15 -0.04 0.93 -0.47 2jrsA16 LEU 88 HD23 -0.37 0.02 -0.12 -0.04 0.89 0.38 2jrsA16 ASN 89 H -0.06 0.47 -0.05 -0.55 8.53 8.35 2jrsA16 ASN 89 HA 0.01 -0.10 0.72 -0.75 4.76 4.63 2jrsA16 ASN 89 HB2 -0.02 0.13 0.18 -0.04 2.88 3.13 2jrsA16 ASN 89 HB3 -0.01 0.03 0.19 -0.04 2.79 2.96 2jrsA16 ASN 89 HD21 0.00 0.46 0.16 -0.04 7.03 7.61 2jrsA16 ASN 89 HD22 0.00 -0.10 -0.04 -0.04 7.74 7.56 2jrsA16 GLY 90 H 0.05 0.67 0.53 -0.55 8.43 9.14 2jrsA16 GLY 90 HA2 0.02 -0.06 0.27 -0.51 4.01 3.72 2jrsA16 GLY 90 HA3 0.02 0.20 0.83 -0.51 4.01 4.55 2jrsA16 PHE 91 H 0.16 0.59 0.10 -0.55 8.34 8.64 2jrsA16 PHE 91 HA -0.01 0.07 0.43 -0.75 4.62 4.35 2jrsA16 PHE 91 HB2 -0.03 0.10 0.16 -0.04 3.15 3.34 2jrsA16 PHE 91 HB3 -0.02 -0.01 0.20 -0.04 3.06 3.19 2jrsA16 PHE 91 HD2 0.00 -0.01 -0.15 -0.04 7.28 7.09 2jrsA16 PHE 91 HE2 0.01 -0.04 -0.08 -0.04 7.38 7.22 2jrsA16 PHE 91 HZ 0.01 -0.02 -0.04 -0.04 7.32 7.23 2jrsA16 GLU 92 H -0.65 0.16 0.11 -0.55 8.60 7.68 2jrsA16 GLU 92 HA -0.18 0.09 0.13 -0.75 4.29 3.58 2jrsA16 GLU 92 HB2 -0.44 -0.02 0.17 -0.04 2.09 1.76 2jrsA16 GLU 92 HB3 -0.20 -0.04 -0.03 -0.04 1.99 1.67 2jrsA16 GLU 92 HG2 -0.21 0.03 0.07 -0.04 2.34 2.20 2jrsA16 GLU 92 HG3 -0.15 -0.00 0.01 -0.04 2.34 2.15 2jrsA16 LEU 93 H -0.01 0.66 0.31 -0.55 8.37 8.78 2jrsA16 LEU 93 HA 0.18 0.01 0.55 -0.75 4.35 4.34 2jrsA16 LEU 93 HB2 0.33 -0.01 0.00 -0.04 1.64 1.92 2jrsA16 LEU 93 HB3 0.13 0.16 0.11 -0.04 1.64 2.00 2jrsA16 LEU 93 HG 0.09 0.02 -0.31 -0.04 1.64 1.40 2jrsA16 LEU 93 HD13 0.19 -0.03 -0.07 -0.04 0.93 0.98 2jrsA16 LEU 93 HD23 0.09 -0.01 -0.17 -0.04 0.89 0.76 2jrsA16 ALA 94 H 0.08 0.20 0.18 -0.55 8.40 8.31 2jrsA16 ALA 94 HA 0.06 0.03 0.31 -0.75 4.34 3.99 2jrsA16 ALA 94 HB3 0.09 0.05 -0.04 -0.04 1.41 1.46 2jrsA16 GLY 95 H -0.01 0.12 -0.62 -0.55 8.43 7.36 2jrsA16 GLY 95 HA2 -0.04 -0.02 0.17 -0.51 4.01 3.61 2jrsA16 GLY 95 HA3 -0.02 0.13 0.58 -0.51 4.01 4.20 2jrsA16 ARG 96 H -0.01 0.35 -0.44 -0.55 8.46 7.81 2jrsA16 ARG 96 HA -0.06 0.13 0.67 -0.75 4.34 4.32 2jrsA16 ARG 96 HB2 -0.04 0.06 -0.01 -0.04 1.90 1.87 2jrsA16 ARG 96 HB3 -0.06 0.03 0.02 -0.04 1.80 1.76 2jrsA16 ARG 96 HG2 -0.12 -0.02 0.04 -0.04 1.67 1.54 2jrsA16 ARG 96 HG3 -0.18 0.06 -0.55 -0.04 1.67 0.96 2jrsA16 ARG 96 HD2 -0.66 -0.00 -0.06 -0.04 3.22 2.45 2jrsA16 ARG 96 HD3 -0.20 -0.03 -0.02 -0.04 3.22 2.94 2jrsA16 PRO 97 HA -0.03 0.12 0.11 -0.51 4.44 4.13 2jrsA16 PRO 97 HB2 -0.01 0.00 -0.11 -0.04 2.28 2.12 2jrsA16 PRO 97 HB3 -0.03 0.09 0.02 -0.04 2.02 2.06 2jrsA16 PRO 97 HG2 -0.02 0.01 0.09 -0.04 2.03 2.07 2jrsA16 PRO 97 HG3 -0.03 0.04 0.06 -0.04 2.03 2.06 2jrsA16 PRO 97 HD2 -0.04 0.10 0.23 -0.04 3.68 3.93 2jrsA16 PRO 97 HD3 -0.05 0.12 0.10 -0.04 3.65 3.78 2jrsA16 MET 98 H 0.06 0.39 0.13 -0.55 8.47 8.50 2jrsA16 MET 98 HA 0.04 0.12 0.71 -0.75 4.52 4.63 2jrsA16 MET 98 HB2 0.17 0.02 0.10 -0.04 2.15 2.40 2jrsA16 MET 98 HB3 0.18 0.05 0.29 -0.04 2.03 2.51 2jrsA16 MET 98 HG2 0.11 -0.03 -0.33 -0.04 2.63 2.34 2jrsA16 MET 98 HG3 0.07 -0.06 -0.17 -0.04 2.56 2.35 2jrsA16 MET 98 HE3 0.06 0.02 -0.01 -0.04 2.10 2.12 2jrsA16 LYS 99 H -0.02 0.31 0.06 -0.55 8.42 8.21 2jrsA16 LYS 99 HA -0.01 0.10 0.66 -0.75 4.32 4.31 2jrsA16 LYS 99 HB2 -0.09 0.11 0.33 -0.04 1.87 2.18 2jrsA16 LYS 99 HB3 -0.04 -0.02 0.08 -0.04 1.79 1.77 2jrsA16 LYS 99 HG2 -0.01 -0.01 -0.05 -0.04 1.46 1.34 2jrsA16 LYS 99 HG3 -0.02 0.10 0.01 -0.04 1.46 1.51 2jrsA16 LYS 99 HD2 -0.01 0.08 0.11 -0.04 1.69 1.82 2jrsA16 LYS 99 HD3 -0.00 -0.05 0.03 -0.04 1.68 1.61 2jrsA16 LYS 99 HE2 -0.01 0.06 0.02 -0.04 2.99 3.01 2jrsA16 LYS 99 HE3 -0.00 -0.04 0.01 -0.04 2.99 2.92 2jrsA16 VAL 100 H -0.00 0.26 0.18 -0.55 8.24 8.13 2jrsA16 VAL 100 HA -0.06 0.27 0.95 -0.75 4.13 4.53 2jrsA16 VAL 100 HB 0.03 0.07 0.12 -0.04 2.12 2.30 2jrsA16 VAL 100 HG13 0.17 -0.02 -0.23 -0.04 0.97 0.85 2jrsA16 VAL 100 HG23 0.14 0.02 -0.25 -0.04 0.95 0.81 2jrsA16 GLY 101 H -0.02 0.77 0.32 -0.55 8.43 8.96 2jrsA16 GLY 101 HA2 0.03 0.14 0.90 -0.51 4.01 4.57 2jrsA16 GLY 101 HA3 0.01 0.05 0.30 -0.51 4.01 3.86 2jrsA16 HIS 102 H 0.04 0.12 0.13 -0.55 8.41 8.16 2jrsA16 HIS 102 HA 0.10 0.10 0.67 -0.75 4.63 4.74 2jrsA16 HIS 102 HB2 0.05 -0.03 0.20 -0.04 3.26 3.44 2jrsA16 HIS 102 HB3 0.03 -0.03 0.12 -0.04 3.20 3.28 2jrsA16 HIS 102 HD2 0.01 -0.01 0.04 -0.04 6.97 6.96 2jrsA16 HIS 102 HE1 0.01 0.01 -0.17 -0.04 7.75 7.57 2jrsA16 VAL 103 H 0.25 0.15 0.23 -0.55 8.24 8.32 2jrsA16 VAL 103 HA 0.10 0.05 0.47 -0.75 4.13 4.00 2jrsA16 VAL 103 HB 0.13 0.04 0.16 -0.04 2.12 2.41 2jrsA16 VAL 103 HG13 0.04 -0.05 -0.00 -0.04 0.97 0.91 2jrsA16 VAL 103 HG23 0.16 0.04 0.10 -0.04 0.95 1.20 2jrsA16 THR 104 H -0.02 0.11 0.16 -0.55 8.28 7.98 2jrsA16 THR 104 HA -0.06 0.13 0.16 -0.75 4.39 3.87 2jrsA16 THR 104 HB -0.03 0.01 0.14 -0.04 4.32 4.40 2jrsA16 THR 104 HG23 -0.10 0.01 0.04 -0.04 1.22 1.14 2jrsA16 GLU 105 H 0.06 -0.04 -0.77 -0.55 8.60 7.30 2jrsA16 GLU 105 HA 0.02 0.06 0.55 -0.75 4.29 4.16 2jrsA16 GLU 105 HB2 0.00 -0.04 0.03 -0.04 2.09 2.04 2jrsA16 GLU 105 HB3 0.03 -0.01 0.09 -0.04 1.99 2.06 2jrsA16 GLU 105 HG2 0.01 0.00 -0.27 -0.04 2.34 2.04 2jrsA16 GLU 105 HG3 -0.00 0.02 -0.05 -0.04 2.34 2.27 2jrsA16 ARG 106 H 0.03 0.25 0.23 -0.55 8.46 8.42 2jrsA16 ARG 106 HA 0.03 0.12 0.82 -0.75 4.34 4.55 2jrsA16 ARG 106 HB2 0.10 0.08 -0.21 -0.04 1.90 1.83 2jrsA16 ARG 106 HB3 0.04 0.02 0.06 -0.04 1.80 1.89 2jrsA16 ARG 106 HG2 0.02 -0.10 -0.32 -0.04 1.67 1.22 2jrsA16 ARG 106 HG3 0.02 0.01 -0.06 -0.04 1.67 1.60 2jrsA16 ARG 106 HD2 0.03 0.00 -0.06 -0.04 3.22 3.16 2jrsA16 ARG 106 HD3 0.03 -0.01 -0.07 -0.04 3.22 3.12 2jrsA16 THR 107 H 0.00 0.21 0.01 -0.55 8.28 7.95 2jrsA16 THR 107 HA 0.00 0.19 0.85 -0.75 4.39 4.68 2jrsA16 THR 107 HB -0.00 -0.00 0.17 -0.04 4.32 4.45 2jrsA16 THR 107 HG23 -0.01 0.00 -0.03 -0.04 1.22 1.14 2jrsA16 ASP 108 H 0.00 0.25 -0.13 -0.55 8.40 7.98 2jrsA16 ASP 108 HA -0.00 0.25 0.70 -0.75 4.63 4.82 2jrsA16 ASP 108 HB2 0.00 -0.01 -0.09 -0.04 2.71 2.57 2jrsA16 ASP 108 HB3 0.00 0.03 0.03 -0.04 2.70 2.72