============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 11 rings ring int. center anis. iso. TYR 14 0.840 -2.626 1.030 8.166 -99.200 -91.000 PHE 34 1.000 -2.181 -10.509 4.929 -99.200 -91.000 PHE 42 1.000 0.683 1.938 -1.635 -99.200 -91.000 TRP 53 1.040 -0.131 6.455 -8.317 -99.200 -91.000 TRP6 53 1.020 0.250 6.346 -5.991 -99.200 -91.000 TYR 76 0.840 1.196 11.328 -4.329 -99.200 -91.000 TYR 88 0.840 -8.401 5.521 1.650 -99.200 -91.000 PHE 89 1.000 -2.255 0.596 2.096 -99.200 -91.000 TYR 90 0.840 -6.451 -2.898 -5.011 -99.200 -91.000 PHE 104 1.000 0.574 4.521 4.575 -99.200 -91.000 PHE 106 1.000 2.159 7.764 0.284 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2yrpA3 GLY 1 HA2 0.00 -0.11 0.23 -0.51 4.01 3.62 2yrpA3 GLY 1 HA3 0.00 -0.02 0.14 -0.51 4.01 3.63 2yrpA3 SER 2 H 0.00 0.05 0.09 -0.55 8.46 8.06 2yrpA3 SER 2 HA 0.00 0.12 0.65 -0.75 4.49 4.51 2yrpA3 SER 2 HB2 0.00 -0.02 0.03 -0.04 3.95 3.92 2yrpA3 SER 2 HB3 0.00 0.04 0.02 -0.04 3.93 3.95 2yrpA3 SER 3 H -0.00 0.08 0.18 -0.55 8.46 8.17 2yrpA3 SER 3 HA -0.00 0.22 0.94 -0.75 4.49 4.89 2yrpA3 SER 3 HB2 -0.00 0.07 -0.05 -0.04 3.95 3.93 2yrpA3 SER 3 HB3 -0.00 -0.05 0.11 -0.04 3.93 3.95 2yrpA3 GLY 4 H -0.00 0.08 0.18 -0.55 8.43 8.13 2yrpA3 GLY 4 HA2 -0.00 0.22 0.92 -0.51 4.01 4.63 2yrpA3 GLY 4 HA3 -0.01 0.05 0.28 -0.51 4.01 3.83 2yrpA3 SER 5 H -0.00 0.10 0.14 -0.55 8.46 8.14 2yrpA3 SER 5 HA -0.00 0.17 0.63 -0.75 4.49 4.53 2yrpA3 SER 5 HB2 -0.00 0.02 0.10 -0.04 3.95 4.03 2yrpA3 SER 5 HB3 -0.00 -0.06 0.14 -0.04 3.93 3.97 2yrpA3 SER 6 H -0.01 0.03 0.11 -0.55 8.46 8.04 2yrpA3 SER 6 HA -0.01 0.06 0.53 -0.75 4.49 4.32 2yrpA3 SER 6 HB2 -0.01 0.00 0.17 -0.04 3.95 4.07 2yrpA3 SER 6 HB3 -0.01 0.03 0.05 -0.04 3.93 3.96 2yrpA3 GLY 7 H -0.00 0.15 0.13 -0.55 8.43 8.17 2yrpA3 GLY 7 HA2 -0.02 0.21 0.83 -0.51 4.01 4.52 2yrpA3 GLY 7 HA3 -0.00 0.02 0.31 -0.51 4.01 3.83 2yrpA3 LEU 8 H -0.02 0.05 -0.14 -0.55 8.37 7.72 2yrpA3 LEU 8 HA 0.00 0.18 0.74 -0.75 4.35 4.52 2yrpA3 LEU 8 HB2 -0.01 -0.07 0.05 -0.04 1.64 1.57 2yrpA3 LEU 8 HB3 0.00 0.18 0.04 -0.04 1.64 1.82 2yrpA3 LEU 8 HG -0.00 -0.17 -0.03 -0.04 1.64 1.40 2yrpA3 LEU 8 HD13 -0.00 -0.01 0.02 -0.04 0.93 0.89 2yrpA3 LEU 8 HD23 0.01 0.03 0.07 -0.04 0.89 0.96 2yrpA3 PRO 9 HA -0.12 0.27 0.48 -0.51 4.44 4.57 2yrpA3 PRO 9 HB2 0.14 -0.01 -0.13 -0.04 2.28 2.24 2yrpA3 PRO 9 HB3 0.12 0.04 -0.01 -0.04 2.02 2.13 2yrpA3 PRO 9 HG2 0.07 0.02 -0.17 -0.04 2.03 1.90 2yrpA3 PRO 9 HG3 0.09 0.00 -0.19 -0.04 2.03 1.89 2yrpA3 PRO 9 HD2 0.03 0.07 0.13 -0.04 3.68 3.86 2yrpA3 PRO 9 HD3 0.03 0.21 0.16 -0.04 3.65 4.01 2yrpA3 GLN 10 H -0.36 0.54 0.28 -0.55 8.47 8.38 2yrpA3 GLN 10 HA -0.01 0.19 0.93 -0.75 4.36 4.71 2yrpA3 GLN 10 HB2 -0.10 0.09 -0.10 -0.04 2.15 1.99 2yrpA3 GLN 10 HB3 -0.18 -0.16 0.06 -0.04 2.02 1.70 2yrpA3 GLN 10 HG2 -0.02 -0.06 -0.15 -0.04 2.40 2.13 2yrpA3 GLN 10 HG3 -0.01 0.04 0.04 -0.04 2.39 2.41 2yrpA3 GLN 10 HE21 -0.01 0.03 -0.06 -0.04 6.97 6.90 2yrpA3 GLN 10 HE22 -0.02 -0.02 -0.05 -0.04 7.69 7.57 2yrpA3 VAL 11 H 0.06 0.20 0.05 -0.55 8.24 7.99 2yrpA3 VAL 11 HA 0.24 0.25 0.94 -0.75 4.13 4.80 2yrpA3 VAL 11 HB 0.16 0.01 0.11 -0.04 2.12 2.36 2yrpA3 VAL 11 HG13 0.28 0.01 -0.21 -0.04 0.97 1.01 2yrpA3 VAL 11 HG23 0.23 -0.00 -0.36 -0.04 0.95 0.78 2yrpA3 GLU 12 H 0.11 0.18 0.16 -0.55 8.60 8.51 2yrpA3 GLU 12 HA 0.04 0.04 0.46 -0.75 4.29 4.07 2yrpA3 GLU 12 HB2 0.04 -0.06 -0.00 -0.04 2.09 2.03 2yrpA3 GLU 12 HB3 0.05 -0.03 -0.06 -0.04 1.99 1.92 2yrpA3 GLU 12 HG2 0.02 0.01 -0.09 -0.04 2.34 2.23 2yrpA3 GLU 12 HG3 0.02 -0.01 0.01 -0.04 2.34 2.32 2yrpA3 ALA 13 H 0.10 0.37 0.09 -0.55 8.40 8.41 2yrpA3 ALA 13 HA -0.08 0.17 0.60 -0.75 4.34 4.28 2yrpA3 ALA 13 HB3 -0.03 0.01 -0.05 -0.04 1.41 1.29 2yrpA3 TYR 14 H -0.37 0.25 0.16 -0.55 8.29 7.78 2yrpA3 TYR 14 HA 0.08 0.14 0.92 -0.75 4.56 4.94 2yrpA3 TYR 14 HB2 0.13 0.05 -0.12 -0.04 3.06 3.08 2yrpA3 TYR 14 HB3 0.14 0.03 -0.19 -0.04 2.98 2.92 2yrpA3 TYR 14 HD2 0.23 0.03 -0.39 -0.04 7.15 6.97 2yrpA3 TYR 14 HE2 0.14 0.05 0.06 -0.04 6.85 7.06 2yrpA3 SER 15 H 0.21 0.40 0.11 -0.55 8.46 8.63 2yrpA3 SER 15 HA 0.26 -0.04 0.36 -0.75 4.49 4.32 2yrpA3 SER 15 HB2 0.09 -0.02 0.06 -0.04 3.95 4.05 2yrpA3 SER 15 HB3 0.07 0.05 -0.11 -0.04 3.93 3.91 2yrpA3 PRO 16 HA 0.13 -0.00 0.44 -0.51 4.44 4.50 2yrpA3 PRO 16 HB2 0.13 0.14 0.13 -0.04 2.28 2.63 2yrpA3 PRO 16 HB3 0.10 -0.02 0.18 -0.04 2.02 2.23 2yrpA3 PRO 16 HG2 0.23 0.09 0.08 -0.04 2.03 2.39 2yrpA3 PRO 16 HG3 0.12 -0.02 0.17 -0.04 2.03 2.26 2yrpA3 PRO 16 HD2 0.15 0.12 0.38 -0.04 3.68 4.28 2yrpA3 PRO 16 HD3 0.10 0.10 0.32 -0.04 3.65 4.12 2yrpA3 SER 17 H 0.13 0.10 0.22 -0.55 8.46 8.36 2yrpA3 SER 17 HA 0.50 0.15 0.37 -0.75 4.49 4.75 2yrpA3 SER 17 HB2 0.05 0.01 0.21 -0.04 3.95 4.18 2yrpA3 SER 17 HB3 0.04 -0.06 0.12 -0.04 3.93 4.00 2yrpA3 ALA 18 H 0.05 -0.00 -0.41 -0.55 8.40 7.50 2yrpA3 ALA 18 HA -1.04 0.18 0.79 -0.75 4.34 3.52 2yrpA3 ALA 18 HB3 -0.22 -0.00 -0.00 -0.04 1.41 1.14 2yrpA3 CYS 19 H -0.04 0.44 0.32 -0.55 8.50 8.67 2yrpA3 CYS 19 HA 0.13 0.12 0.68 -0.75 4.58 4.76 2yrpA3 CYS 19 HB2 0.46 0.08 -0.29 -0.04 2.97 3.17 2yrpA3 CYS 19 HB3 0.42 0.05 -0.07 -0.04 2.97 3.32 2yrpA3 SER 20 H 0.10 0.17 0.20 -0.55 8.46 8.39 2yrpA3 SER 20 HA 0.10 0.28 0.92 -0.75 4.49 5.04 2yrpA3 SER 20 HB2 0.03 -0.05 0.11 -0.04 3.95 4.01 2yrpA3 SER 20 HB3 0.04 0.08 0.07 -0.04 3.93 4.08 2yrpA3 VAL 21 H 0.07 0.50 0.17 -0.55 8.24 8.43 2yrpA3 VAL 21 HA -0.22 0.02 0.30 -0.75 4.13 3.47 2yrpA3 VAL 21 HB 0.05 0.08 0.03 -0.04 2.12 2.24 2yrpA3 VAL 21 HG13 0.19 0.03 0.00 -0.04 0.97 1.15 2yrpA3 VAL 21 HG23 0.04 0.02 0.10 -0.04 0.95 1.07 2yrpA3 ARG 22 H -0.02 -0.10 -0.82 -0.55 8.46 6.97 2yrpA3 ARG 22 HA -0.04 0.04 0.36 -0.75 4.34 3.94 2yrpA3 ARG 22 HB2 -0.01 -0.08 0.03 -0.04 1.90 1.80 2yrpA3 ARG 22 HB3 -0.02 0.09 -0.15 -0.04 1.80 1.67 2yrpA3 ARG 22 HG2 -0.01 0.02 -0.01 -0.04 1.67 1.63 2yrpA3 ARG 22 HG3 -0.00 -0.08 -0.00 -0.04 1.67 1.54 2yrpA3 ARG 22 HD2 -0.00 0.00 -0.02 -0.04 3.22 3.16 2yrpA3 ARG 22 HD3 -0.01 0.03 -0.05 -0.04 3.22 3.16 2yrpA3 GLY 23 H -0.04 0.29 -0.03 -0.55 8.43 8.10 2yrpA3 GLY 23 HA2 -0.04 -0.10 0.24 -0.51 4.01 3.61 2yrpA3 GLY 23 HA3 -0.12 0.28 0.25 -0.51 4.01 3.91 2yrpA3 GLY 24 H -0.08 0.50 0.22 -0.55 8.43 8.53 2yrpA3 GLY 24 HA2 -0.05 -0.02 0.28 -0.51 4.01 3.71 2yrpA3 GLY 24 HA3 -0.04 -0.03 0.30 -0.51 4.01 3.73 2yrpA3 GLU 25 H -0.02 0.03 -0.55 -0.55 8.60 7.51 2yrpA3 GLU 25 HA 0.00 0.18 0.94 -0.75 4.29 4.65 2yrpA3 GLU 25 HB2 0.04 -0.06 -0.02 -0.04 2.09 2.01 2yrpA3 GLU 25 HB3 0.04 -0.01 0.12 -0.04 1.99 2.10 2yrpA3 GLU 25 HG2 0.01 0.28 -0.17 -0.04 2.34 2.41 2yrpA3 GLU 25 HG3 0.04 -0.13 0.05 -0.04 2.34 2.26 2yrpA3 GLU 26 H 0.01 0.12 0.16 -0.55 8.60 8.35 2yrpA3 GLU 26 HA -0.01 0.11 0.60 -0.75 4.29 4.24 2yrpA3 GLU 26 HB2 -0.00 0.00 0.06 -0.04 2.09 2.11 2yrpA3 GLU 26 HB3 0.01 -0.02 0.17 -0.04 1.99 2.11 2yrpA3 GLU 26 HG2 -0.01 -0.01 -0.13 -0.04 2.34 2.16 2yrpA3 GLU 26 HG3 0.00 -0.01 -0.06 -0.04 2.34 2.23 2yrpA3 LEU 27 H -0.03 0.30 0.26 -0.55 8.37 8.36 2yrpA3 LEU 27 HA 0.03 0.31 1.04 -0.75 4.35 4.97 2yrpA3 LEU 27 HB2 -0.02 -0.04 -0.14 -0.04 1.64 1.41 2yrpA3 LEU 27 HB3 -0.08 0.11 0.19 -0.04 1.64 1.81 2yrpA3 LEU 27 HG -0.11 -0.05 -0.32 -0.04 1.64 1.12 2yrpA3 LEU 27 HD13 0.04 0.05 -0.26 -0.04 0.93 0.72 2yrpA3 LEU 27 HD23 -0.36 -0.02 -0.18 -0.04 0.89 0.29 2yrpA3 VAL 28 H 0.03 0.43 0.16 -0.55 8.24 8.31 2yrpA3 VAL 28 HA -0.04 0.16 0.83 -0.75 4.13 4.33 2yrpA3 VAL 28 HB 0.03 0.01 0.14 -0.04 2.12 2.26 2yrpA3 VAL 28 HG13 0.01 0.01 -0.21 -0.04 0.97 0.73 2yrpA3 VAL 28 HG23 0.00 -0.02 -0.16 -0.04 0.95 0.73 2yrpA3 LEU 29 H -0.09 0.70 0.21 -0.55 8.37 8.65 2yrpA3 LEU 29 HA 0.09 0.04 0.74 -0.75 4.35 4.47 2yrpA3 LEU 29 HB2 -0.24 -0.04 0.17 -0.04 1.64 1.49 2yrpA3 LEU 29 HB3 -0.00 0.06 -0.07 -0.04 1.64 1.59 2yrpA3 LEU 29 HG -0.15 0.04 -0.11 -0.04 1.64 1.37 2yrpA3 LEU 29 HD13 -0.28 -0.01 -0.14 -0.04 0.93 0.46 2yrpA3 LEU 29 HD23 -0.02 0.00 -0.14 -0.04 0.89 0.69 2yrpA3 THR 30 H 0.13 0.58 0.48 -0.55 8.28 8.92 2yrpA3 THR 30 HA 0.15 0.13 0.72 -0.75 4.39 4.64 2yrpA3 THR 30 HB 0.09 -0.04 0.21 -0.04 4.32 4.53 2yrpA3 THR 30 HG23 0.07 -0.00 -0.00 -0.04 1.22 1.25 2yrpA3 GLY 31 H 0.25 0.44 0.21 -0.55 8.43 8.78 2yrpA3 GLY 31 HA2 0.07 -0.16 0.32 -0.51 4.01 3.72 2yrpA3 GLY 31 HA3 0.16 0.33 0.42 -0.51 4.01 4.42 2yrpA3 SER 32 H -0.59 0.43 0.18 -0.55 8.46 7.92 2yrpA3 SER 32 HA -0.24 0.12 0.68 -0.75 4.49 4.29 2yrpA3 SER 32 HB2 -0.14 -0.05 -0.10 -0.04 3.95 3.61 2yrpA3 SER 32 HB3 -0.13 -0.01 0.08 -0.04 3.93 3.82 2yrpA3 ASN 33 H -0.17 0.14 0.21 -0.55 8.53 8.16 2yrpA3 ASN 33 HA -0.09 0.01 0.34 -0.75 4.76 4.27 2yrpA3 ASN 33 HB2 -0.21 0.17 -0.01 -0.04 2.88 2.79 2yrpA3 ASN 33 HB3 -0.09 -0.03 -0.07 -0.04 2.79 2.56 2yrpA3 ASN 33 HD21 -0.05 -0.11 -0.12 -0.04 7.03 6.71 2yrpA3 ASN 33 HD22 -0.04 -0.01 -0.01 -0.04 7.74 7.63 2yrpA3 PHE 34 H -0.04 0.52 0.09 -0.55 8.34 8.35 2yrpA3 PHE 34 HA 0.01 0.13 0.73 -0.75 4.62 4.72 2yrpA3 PHE 34 HB2 0.00 0.06 -0.25 -0.04 3.15 2.92 2yrpA3 PHE 34 HB3 -0.00 0.06 -0.18 -0.04 3.06 2.90 2yrpA3 PHE 34 HD2 0.01 -0.10 -0.34 -0.04 7.28 6.80 2yrpA3 PHE 34 HE2 0.03 -0.05 -0.33 -0.04 7.38 6.98 2yrpA3 PHE 34 HZ 0.04 0.08 -0.15 -0.04 7.32 7.25 2yrpA3 LEU 35 H 0.18 0.18 0.12 -0.55 8.37 8.30 2yrpA3 LEU 35 HA 0.07 0.26 0.91 -0.75 4.35 4.83 2yrpA3 LEU 35 HB2 0.06 -0.04 0.12 -0.04 1.64 1.74 2yrpA3 LEU 35 HB3 0.04 -0.09 0.11 -0.04 1.64 1.65 2yrpA3 LEU 35 HG 0.06 0.07 -0.45 -0.04 1.64 1.27 2yrpA3 LEU 35 HD13 0.04 0.00 -0.03 -0.04 0.93 0.90 2yrpA3 LEU 35 HD23 0.03 0.01 -0.00 -0.04 0.89 0.89 2yrpA3 PRO 36 HA 0.00 0.16 0.37 -0.51 4.44 4.46 2yrpA3 PRO 36 HB2 0.00 0.02 -0.02 -0.04 2.28 2.24 2yrpA3 PRO 36 HB3 0.01 0.08 0.06 -0.04 2.02 2.13 2yrpA3 PRO 36 HG2 0.01 0.00 0.06 -0.04 2.03 2.07 2yrpA3 PRO 36 HG3 0.01 0.06 0.06 -0.04 2.03 2.13 2yrpA3 PRO 36 HD2 0.03 0.06 0.23 -0.04 3.68 3.96 2yrpA3 PRO 36 HD3 0.03 0.20 0.15 -0.04 3.65 3.99 2yrpA3 ASP 37 H 0.01 -0.00 -0.19 -0.55 8.40 7.67 2yrpA3 ASP 37 HA -0.01 0.15 0.67 -0.75 4.63 4.69 2yrpA3 ASP 37 HB2 0.00 -0.03 0.05 -0.04 2.71 2.70 2yrpA3 ASP 37 HB3 0.01 -0.04 0.03 -0.04 2.70 2.66 2yrpA3 SER 38 H 0.02 -0.16 -0.22 -0.55 8.46 7.55 2yrpA3 SER 38 HA 0.01 0.08 0.41 -0.75 4.49 4.25 2yrpA3 SER 38 HB2 0.02 0.17 0.06 -0.04 3.95 4.16 2yrpA3 SER 38 HB3 0.02 0.02 0.09 -0.04 3.93 4.02 2yrpA3 LYS 39 H -0.02 0.21 0.34 -0.55 8.42 8.39 2yrpA3 LYS 39 HA -0.07 0.23 0.84 -0.75 4.32 4.56 2yrpA3 LYS 39 HB2 -0.06 -0.06 0.04 -0.04 1.87 1.75 2yrpA3 LYS 39 HB3 -0.08 -0.07 0.09 -0.04 1.79 1.69 2yrpA3 LYS 39 HG2 -0.04 0.17 -0.00 -0.04 1.46 1.54 2yrpA3 LYS 39 HG3 -0.03 0.06 -0.20 -0.04 1.46 1.25 2yrpA3 LYS 39 HD2 -0.03 0.00 -0.01 -0.04 1.69 1.62 2yrpA3 LYS 39 HD3 -0.04 -0.07 -0.02 -0.04 1.68 1.52 2yrpA3 LYS 39 HE2 -0.04 -0.06 0.02 -0.04 2.99 2.86 2yrpA3 LYS 39 HE3 -0.06 -0.02 0.07 -0.04 2.99 2.94 2yrpA3 VAL 40 H -0.12 0.21 0.14 -0.55 8.24 7.91 2yrpA3 VAL 40 HA -0.25 0.28 1.05 -0.75 4.13 4.47 2yrpA3 VAL 40 HB -0.18 -0.05 0.05 -0.04 2.12 1.90 2yrpA3 VAL 40 HG13 -0.43 0.03 -0.24 -0.04 0.97 0.28 2yrpA3 VAL 40 HG23 -0.20 0.04 -0.30 -0.04 0.95 0.46 2yrpA3 VAL 41 H -0.47 0.35 0.21 -0.55 8.24 7.79 2yrpA3 VAL 41 HA -0.08 0.23 1.04 -0.75 4.13 4.57 2yrpA3 VAL 41 HB -0.11 0.03 0.13 -0.04 2.12 2.13 2yrpA3 VAL 41 HG13 -0.15 -0.01 -0.14 -0.04 0.97 0.64 2yrpA3 VAL 41 HG23 -0.53 0.02 -0.07 -0.04 0.95 0.32 2yrpA3 PHE 42 H 0.06 0.20 0.23 -0.55 8.34 8.28 2yrpA3 PHE 42 HA 0.17 0.19 1.00 -0.75 4.62 5.22 2yrpA3 PHE 42 HB2 -0.58 -0.03 0.02 -0.04 3.15 2.53 2yrpA3 PHE 42 HB3 0.31 0.01 0.07 -0.04 3.06 3.41 2yrpA3 PHE 42 HD2 0.13 -0.01 -0.17 -0.04 7.28 7.20 2yrpA3 PHE 42 HE2 -0.12 0.01 -0.20 -0.04 7.38 7.03 2yrpA3 PHE 42 HZ -0.51 -0.00 -0.18 -0.04 7.32 6.59 2yrpA3 ILE 43 H 0.60 0.57 0.38 -0.55 8.25 9.24 2yrpA3 ILE 43 HA 0.54 0.14 0.75 -0.75 4.18 4.86 2yrpA3 ILE 43 HB 0.28 -0.07 0.00 -0.04 1.89 2.05 2yrpA3 ILE 43 HG12 0.31 0.11 -0.25 -0.04 1.49 1.62 2yrpA3 ILE 43 HG13 0.33 -0.14 -0.07 -0.04 1.21 1.30 2yrpA3 ILE 43 HG23 0.32 0.01 -0.34 -0.04 0.93 0.88 2yrpA3 ILE 43 HD13 0.13 -0.01 -0.15 -0.04 0.88 0.80 2yrpA3 GLU 44 H 0.39 0.17 0.07 -0.55 8.60 8.68 2yrpA3 GLU 44 HA 0.18 0.17 0.84 -0.75 4.29 4.73 2yrpA3 GLU 44 HB2 -0.21 0.06 -0.14 -0.04 2.09 1.76 2yrpA3 GLU 44 HB3 0.02 -0.02 -0.08 -0.04 1.99 1.88 2yrpA3 GLU 44 HG2 0.01 0.04 -0.49 -0.04 2.34 1.85 2yrpA3 GLU 44 HG3 -0.03 0.04 -0.01 -0.04 2.34 2.30 2yrpA3 ARG 45 H 0.08 0.24 0.14 -0.55 8.46 8.37 2yrpA3 ARG 45 HA 0.06 0.06 0.75 -0.75 4.34 4.46 2yrpA3 ARG 45 HB2 0.05 0.03 0.11 -0.04 1.90 2.06 2yrpA3 ARG 45 HB3 0.03 0.11 -0.08 -0.04 1.80 1.82 2yrpA3 ARG 45 HG2 0.03 0.05 -0.08 -0.04 1.67 1.63 2yrpA3 ARG 45 HG3 0.08 -0.11 -0.20 -0.04 1.67 1.40 2yrpA3 ARG 45 HD2 0.09 0.01 -0.03 -0.04 3.22 3.25 2yrpA3 ARG 45 HD3 0.03 0.03 -0.03 -0.04 3.22 3.21 2yrpA3 GLY 46 H 0.04 0.26 0.06 -0.55 8.43 8.25 2yrpA3 GLY 46 HA2 0.02 0.22 0.73 -0.51 4.01 4.46 2yrpA3 GLY 46 HA3 0.02 0.03 0.38 -0.51 4.01 3.93 2yrpA3 PRO 47 HA 0.01 0.14 0.37 -0.51 4.44 4.45 2yrpA3 PRO 47 HB2 0.01 0.05 0.06 -0.04 2.28 2.35 2yrpA3 PRO 47 HB3 0.01 0.05 0.12 -0.04 2.02 2.15 2yrpA3 PRO 47 HG2 0.01 0.03 0.02 -0.04 2.03 2.04 2yrpA3 PRO 47 HG3 0.00 0.06 0.07 -0.04 2.03 2.12 2yrpA3 PRO 47 HD2 0.01 0.07 0.23 -0.04 3.68 3.95 2yrpA3 PRO 47 HD3 0.01 0.19 0.21 -0.04 3.65 4.01 2yrpA3 ASP 48 H 0.01 -0.04 -0.61 -0.55 8.40 7.21 2yrpA3 ASP 48 HA 0.01 0.18 0.65 -0.75 4.63 4.71 2yrpA3 ASP 48 HB2 0.01 0.03 0.04 -0.04 2.71 2.75 2yrpA3 ASP 48 HB3 0.02 -0.05 0.09 -0.04 2.70 2.72 2yrpA3 GLY 49 H 0.02 0.12 -0.11 -0.55 8.43 7.91 2yrpA3 GLY 49 HA2 0.01 0.06 0.26 -0.51 4.01 3.83 2yrpA3 GLY 49 HA3 0.01 0.21 0.81 -0.51 4.01 4.53 2yrpA3 LYS 50 H 0.02 0.04 -0.00 -0.55 8.42 7.93 2yrpA3 LYS 50 HA 0.02 0.21 0.90 -0.75 4.32 4.70 2yrpA3 LYS 50 HB2 0.03 -0.04 0.04 -0.04 1.87 1.85 2yrpA3 LYS 50 HB3 0.03 0.09 0.01 -0.04 1.79 1.88 2yrpA3 LYS 50 HG2 0.01 0.07 -0.12 -0.04 1.46 1.38 2yrpA3 LYS 50 HG3 0.01 -0.02 -0.12 -0.04 1.46 1.30 2yrpA3 LYS 50 HD2 0.02 -0.01 -0.04 -0.04 1.69 1.62 2yrpA3 LYS 50 HD3 0.02 0.03 -0.02 -0.04 1.68 1.67 2yrpA3 LYS 50 HE2 0.01 0.00 -0.05 -0.04 2.99 2.91 2yrpA3 LYS 50 HE3 0.01 -0.00 -0.03 -0.04 2.99 2.93 2yrpA3 LEU 51 H 0.04 0.19 0.20 -0.55 8.37 8.26 2yrpA3 LEU 51 HA 0.08 0.12 1.06 -0.75 4.35 4.86 2yrpA3 LEU 51 HB2 0.14 -0.03 -0.03 -0.04 1.64 1.68 2yrpA3 LEU 51 HB3 0.08 -0.08 -0.09 -0.04 1.64 1.51 2yrpA3 LEU 51 HG 0.04 -0.02 0.14 -0.04 1.64 1.76 2yrpA3 LEU 51 HD13 0.08 -0.00 -0.03 -0.04 0.93 0.94 2yrpA3 LEU 51 HD23 0.05 -0.00 -0.08 -0.04 0.89 0.82 2yrpA3 GLN 52 H 0.14 0.33 0.17 -0.55 8.47 8.56 2yrpA3 GLN 52 HA 0.16 0.10 0.70 -0.75 4.36 4.56 2yrpA3 GLN 52 HB2 0.11 -0.00 0.01 -0.04 2.15 2.23 2yrpA3 GLN 52 HB3 0.09 0.09 -0.13 -0.04 2.02 2.02 2yrpA3 GLN 52 HG2 0.08 -0.02 -0.02 -0.04 2.40 2.40 2yrpA3 GLN 52 HG3 0.09 -0.00 0.14 -0.04 2.39 2.58 2yrpA3 GLN 52 HE21 0.04 0.03 -0.06 -0.04 6.97 6.94 2yrpA3 GLN 52 HE22 0.03 -0.00 -0.04 -0.04 7.69 7.64 2yrpA3 TRP 53 H 0.29 0.27 0.08 -0.55 7.97 8.06 2yrpA3 TRP 53 HA 0.08 0.11 0.67 -0.75 4.62 4.72 2yrpA3 TRP 53 HB2 0.14 0.00 -0.24 -0.04 3.23 3.09 2yrpA3 TRP 53 HB3 0.17 -0.00 -0.03 -0.04 3.23 3.33 2yrpA3 TRP 53 HD1 0.05 -0.01 0.05 -0.04 7.22 7.28 2yrpA3 TRP 53 HE1 0.00 0.06 -0.07 -0.04 10.20 10.15 2yrpA3 TRP 53 HE3 0.31 -0.09 -0.53 -0.04 7.59 7.24 2yrpA3 TRP 53 HZ2 0.09 0.09 -0.13 -0.04 7.44 7.45 2yrpA3 TRP 53 HZ3 0.48 0.05 -0.12 -0.04 7.13 7.50 2yrpA3 TRP 53 HH2 0.30 0.05 -0.19 -0.04 7.19 7.31 2yrpA3 GLU 54 H 0.18 0.20 0.05 -0.55 8.60 8.48 2yrpA3 GLU 54 HA -0.09 0.21 0.97 -0.75 4.29 4.62 2yrpA3 GLU 54 HB2 0.04 -0.00 -0.02 -0.04 2.09 2.06 2yrpA3 GLU 54 HB3 0.02 0.00 0.18 -0.04 1.99 2.15 2yrpA3 GLU 54 HG2 -0.06 -0.02 -0.20 -0.04 2.34 2.02 2yrpA3 GLU 54 HG3 -0.02 0.03 -0.01 -0.04 2.34 2.29 2yrpA3 GLU 55 H -0.35 0.27 0.03 -0.55 8.60 8.00 2yrpA3 GLU 55 HA -0.25 0.13 0.80 -0.75 4.29 4.21 2yrpA3 GLU 55 HB2 -1.26 -0.06 -0.07 -0.04 2.09 0.65 2yrpA3 GLU 55 HB3 -0.52 0.07 -0.08 -0.04 1.99 1.41 2yrpA3 GLU 55 HG2 -0.20 0.12 0.05 -0.04 2.34 2.27 2yrpA3 GLU 55 HG3 -0.84 -0.12 -0.35 -0.04 2.34 0.99 2yrpA3 GLU 56 H -0.14 0.14 0.11 -0.55 8.60 8.15 2yrpA3 GLU 56 HA -0.11 0.12 0.68 -0.75 4.29 4.22 2yrpA3 GLU 56 HB2 -0.08 -0.03 0.08 -0.04 2.09 2.02 2yrpA3 GLU 56 HB3 -0.08 -0.00 0.05 -0.04 1.99 1.91 2yrpA3 GLU 56 HG2 -0.07 0.09 0.04 -0.04 2.34 2.35 2yrpA3 GLU 56 HG3 -0.07 -0.01 0.05 -0.04 2.34 2.27 2yrpA3 ALA 57 H -0.08 0.23 0.26 -0.55 8.40 8.26 2yrpA3 ALA 57 HA -0.11 0.19 0.94 -0.75 4.34 4.60 2yrpA3 ALA 57 HB3 -0.05 0.04 -0.04 -0.04 1.41 1.32 2yrpA3 THR 58 H -0.08 0.28 0.16 -0.55 8.28 8.09 2yrpA3 THR 58 HA -0.06 0.06 0.42 -0.75 4.39 4.06 2yrpA3 THR 58 HB -0.06 -0.08 0.25 -0.04 4.32 4.38 2yrpA3 THR 58 HG23 -0.04 0.01 -0.06 -0.04 1.22 1.09 2yrpA3 VAL 59 H -0.06 0.21 0.39 -0.55 8.24 8.23 2yrpA3 VAL 59 HA -0.08 0.11 0.78 -0.75 4.13 4.19 2yrpA3 VAL 59 HB -0.06 -0.02 0.22 -0.04 2.12 2.22 2yrpA3 VAL 59 HG13 -0.08 0.04 -0.21 -0.04 0.97 0.68 2yrpA3 VAL 59 HG23 -0.09 0.00 0.04 -0.04 0.95 0.86 2yrpA3 ASN 60 H -0.06 0.80 0.40 -0.55 8.53 9.12 2yrpA3 ASN 60 HA -0.04 0.09 0.90 -0.75 4.76 4.96 2yrpA3 ASN 60 HB2 -0.04 0.08 0.01 -0.04 2.88 2.88 2yrpA3 ASN 60 HB3 -0.04 -0.07 0.15 -0.04 2.79 2.79 2yrpA3 ASN 60 HD21 -0.02 0.04 -0.05 -0.04 7.03 6.96 2yrpA3 ASN 60 HD22 -0.02 0.02 -0.03 -0.04 7.74 7.67 2yrpA3 ARG 61 H -0.03 0.19 0.20 -0.55 8.46 8.27 2yrpA3 ARG 61 HA -0.03 0.19 0.54 -0.75 4.34 4.29 2yrpA3 ARG 61 HB2 -0.02 -0.08 0.20 -0.04 1.90 1.96 2yrpA3 ARG 61 HB3 -0.01 0.02 -0.01 -0.04 1.80 1.76 2yrpA3 ARG 61 HG2 -0.01 -0.08 0.06 -0.04 1.67 1.60 2yrpA3 ARG 61 HG3 -0.02 0.04 0.15 -0.04 1.67 1.80 2yrpA3 ARG 61 HD2 -0.03 0.32 0.10 -0.04 3.22 3.58 2yrpA3 ARG 61 HD3 -0.03 -0.14 -0.05 -0.04 3.22 2.97 2yrpA3 LEU 62 H -0.02 0.02 0.04 -0.55 8.37 7.87 2yrpA3 LEU 62 HA -0.01 0.09 0.34 -0.75 4.35 4.02 2yrpA3 LEU 62 HB2 -0.01 -0.09 0.09 -0.04 1.64 1.59 2yrpA3 LEU 62 HB3 -0.01 0.05 -0.05 -0.04 1.64 1.59 2yrpA3 LEU 62 HG -0.01 -0.03 0.07 -0.04 1.64 1.63 2yrpA3 LEU 62 HD13 -0.01 0.00 0.02 -0.04 0.93 0.90 2yrpA3 LEU 62 HD23 -0.00 0.02 0.03 -0.04 0.89 0.89 2yrpA3 GLN 63 H -0.02 -0.07 -0.45 -0.55 8.47 7.38 2yrpA3 GLN 63 HA -0.01 0.08 0.47 -0.75 4.36 4.15 2yrpA3 GLN 63 HB2 -0.03 -0.03 0.04 -0.04 2.15 2.09 2yrpA3 GLN 63 HB3 -0.02 -0.02 -0.10 -0.04 2.02 1.84 2yrpA3 GLN 63 HG2 -0.01 -0.03 -0.09 -0.04 2.40 2.22 2yrpA3 GLN 63 HG3 -0.02 -0.01 -0.05 -0.04 2.39 2.27 2yrpA3 GLN 63 HE21 -0.01 -0.01 -0.06 -0.04 6.97 6.85 2yrpA3 GLN 63 HE22 -0.00 -0.00 -0.05 -0.04 7.69 7.59 2yrpA3 SER 64 H -0.03 0.27 -0.12 -0.55 8.46 8.03 2yrpA3 SER 64 HA -0.04 -0.17 0.22 -0.75 4.49 3.75 2yrpA3 SER 64 HB2 -0.09 0.16 0.26 -0.04 3.95 4.24 2yrpA3 SER 64 HB3 -0.07 0.07 0.28 -0.04 3.93 4.18 2yrpA3 ASN 65 H 0.01 0.28 0.28 -0.55 8.53 8.56 2yrpA3 ASN 65 HA 0.03 0.27 0.86 -0.75 4.76 5.16 2yrpA3 ASN 65 HB2 0.03 0.20 -0.10 -0.04 2.88 2.97 2yrpA3 ASN 65 HB3 0.05 -0.12 -0.02 -0.04 2.79 2.66 2yrpA3 ASN 65 HD21 0.05 -0.11 -0.04 -0.04 7.03 6.89 2yrpA3 ASN 65 HD22 0.03 0.06 0.04 -0.04 7.74 7.83 2yrpA3 GLU 66 H 0.05 0.19 0.14 -0.55 8.60 8.43 2yrpA3 GLU 66 HA 0.09 0.27 0.36 -0.75 4.29 4.26 2yrpA3 GLU 66 HB2 0.04 0.03 0.17 -0.04 2.09 2.29 2yrpA3 GLU 66 HB3 0.04 -0.02 0.07 -0.04 1.99 2.03 2yrpA3 GLU 66 HG2 0.02 -0.12 0.17 -0.04 2.34 2.37 2yrpA3 GLU 66 HG3 0.02 0.07 0.12 -0.04 2.34 2.51 2yrpA3 VAL 67 H 0.11 -0.01 -0.70 -0.55 8.24 7.10 2yrpA3 VAL 67 HA 0.17 0.09 0.66 -0.75 4.13 4.30 2yrpA3 VAL 67 HB 0.07 0.29 0.32 -0.04 2.12 2.76 2yrpA3 VAL 67 HG13 0.00 0.00 -0.13 -0.04 0.97 0.80 2yrpA3 VAL 67 HG23 0.06 -0.01 -0.05 -0.04 0.95 0.91 2yrpA3 THR 68 H 0.26 0.80 -0.11 -0.55 8.28 8.68 2yrpA3 THR 68 HA 0.08 0.30 0.66 -0.75 4.39 4.68 2yrpA3 THR 68 HB 0.03 -0.12 0.05 -0.04 4.32 4.24 2yrpA3 THR 68 HG23 -0.01 -0.00 -0.15 -0.04 1.22 1.02 2yrpA3 LEU 69 H -0.19 0.45 0.12 -0.55 8.37 8.20 2yrpA3 LEU 69 HA -0.22 0.17 0.92 -0.75 4.35 4.46 2yrpA3 LEU 69 HB2 -0.68 0.03 0.04 -0.04 1.64 1.00 2yrpA3 LEU 69 HB3 -0.35 -0.00 -0.07 -0.04 1.64 1.18 2yrpA3 LEU 69 HG -0.98 0.02 -0.36 -0.04 1.64 0.27 2yrpA3 LEU 69 HD13 -0.59 -0.01 -0.18 -0.04 0.93 0.10 2yrpA3 LEU 69 HD23 -0.19 0.03 -0.09 -0.04 0.89 0.59 2yrpA3 THR 70 H -0.10 0.21 0.08 -0.55 8.28 7.92 2yrpA3 THR 70 HA -0.08 0.36 0.94 -0.75 4.39 4.87 2yrpA3 THR 70 HB -0.05 -0.04 0.12 -0.04 4.32 4.30 2yrpA3 THR 70 HG23 -0.03 0.00 -0.11 -0.04 1.22 1.04 2yrpA3 LEU 71 H -0.08 0.63 0.39 -0.55 8.37 8.76 2yrpA3 LEU 71 HA -0.07 0.29 0.90 -0.75 4.35 4.70 2yrpA3 LEU 71 HB2 -0.10 -0.03 -0.28 -0.04 1.64 1.20 2yrpA3 LEU 71 HB3 -0.12 -0.01 -0.30 -0.04 1.64 1.17 2yrpA3 LEU 71 HG -0.13 -0.04 -0.24 -0.04 1.64 1.18 2yrpA3 LEU 71 HD13 -0.17 -0.01 -0.22 -0.04 0.93 0.49 2yrpA3 LEU 71 HD23 -0.20 0.04 -0.17 -0.04 0.89 0.52 2yrpA3 THR 72 H -0.07 0.46 0.11 -0.55 8.28 8.23 2yrpA3 THR 72 HA -0.05 0.40 0.86 -0.75 4.39 4.85 2yrpA3 THR 72 HB -0.06 -0.16 0.21 -0.04 4.32 4.27 2yrpA3 THR 72 HG23 -0.05 0.03 -0.17 -0.04 1.22 0.99 2yrpA3 VAL 73 H -0.05 0.38 0.11 -0.55 8.24 8.13 2yrpA3 VAL 73 HA -0.13 0.06 0.26 -0.75 4.13 3.57 2yrpA3 VAL 73 HB -0.01 -0.20 0.03 -0.04 2.12 1.90 2yrpA3 VAL 73 HG13 -0.00 0.02 -0.13 -0.04 0.97 0.82 2yrpA3 VAL 73 HG23 0.02 0.02 -0.12 -0.04 0.95 0.83 2yrpA3 PRO 74 HA -0.18 0.06 0.46 -0.51 4.44 4.28 2yrpA3 PRO 74 HB2 -0.31 0.04 -0.12 -0.04 2.28 1.85 2yrpA3 PRO 74 HB3 -0.28 0.13 -0.01 -0.04 2.02 1.82 2yrpA3 PRO 74 HG2 -0.94 -0.02 -0.15 -0.04 2.03 0.88 2yrpA3 PRO 74 HG3 -0.76 0.07 -0.13 -0.04 2.03 1.18 2yrpA3 PRO 74 HD2 -0.69 0.04 0.08 -0.04 3.68 3.07 2yrpA3 PRO 74 HD3 -0.29 0.16 0.08 -0.04 3.65 3.56 2yrpA3 GLU 75 H -0.11 0.08 0.13 -0.55 8.60 8.15 2yrpA3 GLU 75 HA -0.16 0.32 0.70 -0.75 4.29 4.40 2yrpA3 GLU 75 HB2 -0.06 0.22 0.16 -0.04 2.09 2.36 2yrpA3 GLU 75 HB3 -0.05 -0.14 0.19 -0.04 1.99 1.95 2yrpA3 GLU 75 HG2 -0.01 -0.05 -0.16 -0.04 2.34 2.07 2yrpA3 GLU 75 HG3 -0.03 0.17 -0.17 -0.04 2.34 2.27 2yrpA3 TYR 76 H -0.16 0.32 0.12 -0.55 8.29 8.02 2yrpA3 TYR 76 HA 0.36 -0.04 0.24 -0.75 4.56 4.37 2yrpA3 TYR 76 HB2 -0.27 0.01 0.07 -0.04 3.06 2.82 2yrpA3 TYR 76 HB3 -0.09 0.09 0.01 -0.04 2.98 2.96 2yrpA3 TYR 76 HD2 -0.27 0.18 0.02 -0.04 7.15 7.05 2yrpA3 TYR 76 HE2 -0.48 0.02 -0.02 -0.04 6.85 6.33 2yrpA3 SER 77 H -0.54 0.05 0.09 -0.55 8.46 7.51 2yrpA3 SER 77 HA -0.08 0.12 0.36 -0.75 4.49 4.13 2yrpA3 SER 77 HB2 -0.20 0.02 0.11 -0.04 3.95 3.84 2yrpA3 SER 77 HB3 -0.85 -0.09 0.13 -0.04 3.93 3.09 2yrpA3 ASN 78 H -1.34 0.04 -0.11 -0.55 8.53 6.57 2yrpA3 ASN 78 HA -0.16 0.06 0.61 -0.75 4.76 4.51 2yrpA3 ASN 78 HB2 -0.06 0.01 0.05 -0.04 2.88 2.84 2yrpA3 ASN 78 HB3 -0.03 -0.00 -0.12 -0.04 2.79 2.60 2yrpA3 ASN 78 HD21 -0.00 0.02 -0.05 -0.04 7.03 6.96 2yrpA3 ASN 78 HD22 -0.06 0.01 -0.03 -0.04 7.74 7.62 2yrpA3 LYS 79 H -0.05 0.08 0.17 -0.55 8.42 8.07 2yrpA3 LYS 79 HA 0.04 0.21 0.83 -0.75 4.32 4.65 2yrpA3 LYS 79 HB2 -0.02 -0.01 0.08 -0.04 1.87 1.88 2yrpA3 LYS 79 HB3 -0.00 -0.04 -0.04 -0.04 1.79 1.67 2yrpA3 LYS 79 HG2 -0.01 0.21 -0.37 -0.04 1.46 1.25 2yrpA3 LYS 79 HG3 -0.02 0.02 -0.08 -0.04 1.46 1.33 2yrpA3 LYS 79 HD2 0.01 -0.13 -0.10 -0.04 1.69 1.42 2yrpA3 LYS 79 HD3 -0.02 0.18 -0.26 -0.04 1.68 1.54 2yrpA3 LYS 79 HE2 -0.01 0.06 -0.06 -0.04 2.99 2.93 2yrpA3 LYS 79 HE3 -0.01 -0.02 -0.06 -0.04 2.99 2.86 2yrpA3 ARG 80 H -0.01 0.01 0.07 -0.55 8.46 7.98 2yrpA3 ARG 80 HA 0.01 0.16 0.55 -0.75 4.34 4.31 2yrpA3 ARG 80 HB2 0.00 0.03 0.17 -0.04 1.90 2.06 2yrpA3 ARG 80 HB3 -0.00 0.02 0.10 -0.04 1.80 1.87 2yrpA3 ARG 80 HG2 -0.02 -0.09 0.11 -0.04 1.67 1.64 2yrpA3 ARG 80 HG3 -0.01 0.02 0.08 -0.04 1.67 1.72 2yrpA3 ARG 80 HD2 -0.01 0.01 0.06 -0.04 3.22 3.25 2yrpA3 ARG 80 HD3 -0.01 0.02 0.05 -0.04 3.22 3.24 2yrpA3 VAL 81 H 0.04 0.52 -0.59 -0.55 8.24 7.66 2yrpA3 VAL 81 HA 0.03 0.13 0.91 -0.75 4.13 4.44 2yrpA3 VAL 81 HB 0.06 0.06 -0.01 -0.04 2.12 2.19 2yrpA3 VAL 81 HG13 0.07 -0.03 -0.29 -0.04 0.97 0.68 2yrpA3 VAL 81 HG23 0.10 0.00 -0.14 -0.04 0.95 0.87 2yrpA3 SER 82 H 0.02 0.15 0.14 -0.55 8.46 8.22 2yrpA3 SER 82 HA 0.02 0.09 0.52 -0.75 4.49 4.36 2yrpA3 SER 82 HB2 0.01 0.00 0.06 -0.04 3.95 3.99 2yrpA3 SER 82 HB3 0.01 -0.01 0.10 -0.04 3.93 3.98 2yrpA3 ARG 83 H 0.02 -0.02 -0.09 -0.55 8.46 7.82 2yrpA3 ARG 83 HA 0.01 0.23 0.93 -0.75 4.34 4.75 2yrpA3 ARG 83 HB2 0.01 -0.05 0.04 -0.04 1.90 1.86 2yrpA3 ARG 83 HB3 0.00 0.10 0.08 -0.04 1.80 1.94 2yrpA3 ARG 83 HG2 0.00 0.08 -0.10 -0.04 1.67 1.62 2yrpA3 ARG 83 HG3 0.01 -0.13 -0.11 -0.04 1.67 1.40 2yrpA3 ARG 83 HD2 0.00 0.05 0.00 -0.04 3.22 3.23 2yrpA3 ARG 83 HD3 0.00 -0.01 -0.02 -0.04 3.22 3.16 2yrpA3 PRO 84 HA 0.02 0.18 0.55 -0.51 4.44 4.68 2yrpA3 PRO 84 HB2 -0.05 -0.04 -0.10 -0.04 2.28 2.05 2yrpA3 PRO 84 HB3 -0.01 -0.02 0.14 -0.04 2.02 2.09 2yrpA3 PRO 84 HG2 -0.03 -0.01 0.02 -0.04 2.03 1.97 2yrpA3 PRO 84 HG3 -0.02 0.03 0.05 -0.04 2.03 2.05 2yrpA3 PRO 84 HD2 -0.01 0.05 0.23 -0.04 3.68 3.91 2yrpA3 PRO 84 HD3 0.00 0.18 0.23 -0.04 3.65 4.02 2yrpA3 VAL 85 H -0.04 0.39 0.32 -0.55 8.24 8.36 2yrpA3 VAL 85 HA -0.10 0.18 0.98 -0.75 4.13 4.44 2yrpA3 VAL 85 HB -0.48 -0.05 0.14 -0.04 2.12 1.68 2yrpA3 VAL 85 HG13 -0.32 -0.01 -0.10 -0.04 0.97 0.50 2yrpA3 VAL 85 HG23 0.05 0.05 -0.19 -0.04 0.95 0.82 2yrpA3 GLN 86 H -0.11 0.18 0.14 -0.55 8.47 8.13 2yrpA3 GLN 86 HA -0.26 0.19 1.04 -0.75 4.36 4.58 2yrpA3 GLN 86 HB2 -0.11 -0.04 0.05 -0.04 2.15 2.01 2yrpA3 GLN 86 HB3 -0.06 -0.05 0.21 -0.04 2.02 2.08 2yrpA3 GLN 86 HG2 -0.23 0.12 -0.05 -0.04 2.40 2.20 2yrpA3 GLN 86 HG3 -0.07 -0.07 -0.04 -0.04 2.39 2.16 2yrpA3 GLN 86 HE21 -0.61 0.18 0.13 -0.04 6.97 6.63 2yrpA3 GLN 86 HE22 -1.27 -0.16 -0.46 -0.04 7.69 5.75 2yrpA3 VAL 87 H -0.31 0.36 0.26 -0.55 8.24 8.00 2yrpA3 VAL 87 HA 0.07 0.12 1.01 -0.75 4.13 4.58 2yrpA3 VAL 87 HB 0.43 0.20 0.22 -0.04 2.12 2.93 2yrpA3 VAL 87 HG13 -0.13 -0.04 -0.16 -0.04 0.97 0.59 2yrpA3 VAL 87 HG23 0.05 -0.01 -0.16 -0.04 0.95 0.78 2yrpA3 TYR 88 H 0.31 0.28 0.26 -0.55 8.29 8.60 2yrpA3 TYR 88 HA -0.24 0.43 1.10 -0.75 4.56 5.09 2yrpA3 TYR 88 HB2 0.02 -0.07 0.01 -0.04 3.06 2.98 2yrpA3 TYR 88 HB3 -0.09 -0.05 0.02 -0.04 2.98 2.82 2yrpA3 TYR 88 HD2 -0.09 -0.07 -0.31 -0.04 7.15 6.64 2yrpA3 TYR 88 HE2 -0.05 -0.01 -0.23 -0.04 6.85 6.52 2yrpA3 PHE 89 H -0.53 0.20 0.31 -0.55 8.34 7.77 2yrpA3 PHE 89 HA -0.09 0.14 0.83 -0.75 4.62 4.75 2yrpA3 PHE 89 HB2 -0.89 0.15 -0.08 -0.04 3.15 2.30 2yrpA3 PHE 89 HB3 -1.38 -0.04 -0.18 -0.04 3.06 1.42 2yrpA3 PHE 89 HD2 -0.48 0.02 -0.39 -0.04 7.28 6.39 2yrpA3 PHE 89 HE2 -0.72 0.02 -0.16 -0.04 7.38 6.47 2yrpA3 PHE 89 HZ -0.82 0.02 -0.18 -0.04 7.32 6.30 2yrpA3 TYR 90 H -0.14 0.47 0.26 -0.55 8.29 8.32 2yrpA3 TYR 90 HA 0.08 0.25 0.73 -0.75 4.56 4.86 2yrpA3 TYR 90 HB2 0.03 0.11 0.08 -0.04 3.06 3.24 2yrpA3 TYR 90 HB3 0.02 -0.05 -0.15 -0.04 2.98 2.76 2yrpA3 TYR 90 HD2 0.03 -0.02 -0.19 -0.04 7.15 6.93 2yrpA3 TYR 90 HE2 0.03 0.02 -0.15 -0.04 6.85 6.71 2yrpA3 VAL 91 H 0.21 0.18 0.10 -0.55 8.24 8.17 2yrpA3 VAL 91 HA -0.08 0.31 1.10 -0.75 4.13 4.70 2yrpA3 VAL 91 HB 0.16 -0.04 -0.01 -0.04 2.12 2.19 2yrpA3 VAL 91 HG13 0.09 0.02 -0.23 -0.04 0.97 0.80 2yrpA3 VAL 91 HG23 0.01 0.01 -0.24 -0.04 0.95 0.70 2yrpA3 SER 92 H -0.02 0.59 0.29 -0.55 8.46 8.78 2yrpA3 SER 92 HA 0.12 0.17 0.85 -0.75 4.49 4.88 2yrpA3 SER 92 HB2 0.09 0.01 -0.02 -0.04 3.95 3.99 2yrpA3 SER 92 HB3 0.01 -0.08 0.19 -0.04 3.93 4.01 2yrpA3 ASN 93 H 0.08 0.45 0.10 -0.55 8.53 8.61 2yrpA3 ASN 93 HA 0.06 0.06 0.95 -0.75 4.76 5.07 2yrpA3 ASN 93 HB2 0.07 0.02 0.07 -0.04 2.88 3.00 2yrpA3 ASN 93 HB3 0.05 0.08 0.04 -0.04 2.79 2.92 2yrpA3 ASN 93 HD21 0.07 0.20 0.05 -0.04 7.03 7.31 2yrpA3 ASN 93 HD22 0.27 -0.14 0.13 -0.04 7.74 7.96 2yrpA3 GLY 94 H 0.03 0.17 0.05 -0.55 8.43 8.14 2yrpA3 GLY 94 HA2 0.02 0.03 0.32 -0.51 4.01 3.88 2yrpA3 GLY 94 HA3 0.02 0.09 0.97 -0.51 4.01 4.58 2yrpA3 ARG 95 H 0.02 -0.07 0.22 -0.55 8.46 8.09 2yrpA3 ARG 95 HA 0.02 0.25 0.88 -0.75 4.34 4.74 2yrpA3 ARG 95 HB2 0.01 0.04 0.02 -0.04 1.90 1.93 2yrpA3 ARG 95 HB3 0.01 0.04 -0.08 -0.04 1.80 1.73 2yrpA3 ARG 95 HG2 0.01 -0.08 0.14 -0.04 1.67 1.70 2yrpA3 ARG 95 HG3 0.01 0.04 -0.01 -0.04 1.67 1.67 2yrpA3 ARG 95 HD2 0.01 0.03 -0.02 -0.04 3.22 3.20 2yrpA3 ARG 95 HD3 0.01 0.02 -0.01 -0.04 3.22 3.20 2yrpA3 ARG 96 H 0.02 -0.14 0.24 -0.55 8.46 8.03 2yrpA3 ARG 96 HA 0.02 0.26 0.90 -0.75 4.34 4.76 2yrpA3 ARG 96 HB2 0.01 -0.06 0.11 -0.04 1.90 1.91 2yrpA3 ARG 96 HB3 0.01 0.03 0.00 -0.04 1.80 1.80 2yrpA3 ARG 96 HG2 0.01 -0.01 -0.20 -0.04 1.67 1.42 2yrpA3 ARG 96 HG3 0.01 -0.01 -0.02 -0.04 1.67 1.61 2yrpA3 ARG 96 HD2 0.00 -0.01 0.04 -0.04 3.22 3.20 2yrpA3 ARG 96 HD3 0.01 0.10 0.07 -0.04 3.22 3.36 2yrpA3 LYS 97 H 0.02 -0.21 0.20 -0.55 8.42 7.87 2yrpA3 LYS 97 HA 0.02 0.01 0.53 -0.75 4.32 4.12 2yrpA3 LYS 97 HB2 0.02 0.27 0.35 -0.04 1.87 2.48 2yrpA3 LYS 97 HB3 0.02 0.07 0.12 -0.04 1.79 1.96 2yrpA3 LYS 97 HG2 0.01 0.01 0.02 -0.04 1.46 1.46 2yrpA3 LYS 97 HG3 0.01 -0.02 0.08 -0.04 1.46 1.49 2yrpA3 LYS 97 HD2 0.01 -0.15 0.15 -0.04 1.69 1.66 2yrpA3 LYS 97 HD3 0.01 0.01 0.22 -0.04 1.68 1.88 2yrpA3 LYS 97 HE2 0.01 0.07 0.06 -0.04 2.99 3.08 2yrpA3 LYS 97 HE3 0.00 0.00 0.04 -0.04 2.99 3.00 2yrpA3 ARG 98 H 0.02 0.12 0.29 -0.55 8.46 8.34 2yrpA3 ARG 98 HA 0.09 0.17 1.01 -0.75 4.34 4.86 2yrpA3 ARG 98 HB2 0.01 0.06 -0.04 -0.04 1.90 1.89 2yrpA3 ARG 98 HB3 -0.00 -0.01 -0.03 -0.04 1.80 1.72 2yrpA3 ARG 98 HG2 0.21 -0.04 0.14 -0.04 1.67 1.94 2yrpA3 ARG 98 HG3 0.09 -0.01 -0.05 -0.04 1.67 1.66 2yrpA3 ARG 98 HD2 -0.16 0.02 -0.04 -0.04 3.22 3.00 2yrpA3 ARG 98 HD3 -0.63 -0.04 -0.04 -0.04 3.22 2.47 2yrpA3 SER 99 H 0.16 0.29 0.28 -0.55 8.46 8.64 2yrpA3 SER 99 HA 0.07 0.27 0.91 -0.75 4.49 5.00 2yrpA3 SER 99 HB2 0.13 0.04 -0.04 -0.04 3.95 4.04 2yrpA3 SER 99 HB3 0.16 -0.11 0.22 -0.04 3.93 4.16 2yrpA3 PRO 100 HA 0.02 -0.03 0.47 -0.51 4.44 4.40 2yrpA3 PRO 100 HB2 0.04 0.14 0.03 -0.04 2.28 2.45 2yrpA3 PRO 100 HB3 0.03 -0.02 0.12 -0.04 2.02 2.10 2yrpA3 PRO 100 HG2 0.08 0.04 0.12 -0.04 2.03 2.23 2yrpA3 PRO 100 HG3 0.04 0.01 0.12 -0.04 2.03 2.17 2yrpA3 PRO 100 HD2 0.09 0.09 0.17 -0.04 3.68 3.99 2yrpA3 PRO 100 HD3 0.05 0.18 0.24 -0.04 3.65 4.07 2yrpA3 THR 101 H 0.01 0.02 0.17 -0.55 8.28 7.93 2yrpA3 THR 101 HA 0.05 0.34 0.38 -0.75 4.39 4.40 2yrpA3 THR 101 HB 0.11 -0.08 0.02 -0.04 4.32 4.32 2yrpA3 THR 101 HG23 0.01 -0.00 -0.05 -0.04 1.22 1.13 2yrpA3 GLN 102 H -0.35 0.14 0.33 -0.55 8.47 8.05 2yrpA3 GLN 102 HA 0.03 0.18 0.94 -0.75 4.36 4.75 2yrpA3 GLN 102 HB2 -1.25 -0.04 0.03 -0.04 2.15 0.85 2yrpA3 GLN 102 HB3 -0.22 0.03 -0.04 -0.04 2.02 1.75 2yrpA3 GLN 102 HG2 0.03 0.08 -0.16 -0.04 2.40 2.31 2yrpA3 GLN 102 HG3 0.25 -0.05 -0.12 -0.04 2.39 2.43 2yrpA3 GLN 102 HE21 0.12 0.18 -0.09 -0.04 6.97 7.14 2yrpA3 GLN 102 HE22 0.11 -0.13 -0.07 -0.04 7.69 7.56 2yrpA3 SER 103 H 0.04 0.16 0.11 -0.55 8.46 8.22 2yrpA3 SER 103 HA -1.25 0.08 0.56 -0.75 4.49 3.12 2yrpA3 SER 103 HB2 -0.14 0.02 0.02 -0.04 3.95 3.81 2yrpA3 SER 103 HB3 0.09 -0.02 0.08 -0.04 3.93 4.04 2yrpA3 PHE 104 H -0.65 0.50 0.45 -0.55 8.34 8.09 2yrpA3 PHE 104 HA -0.20 0.25 1.00 -0.75 4.62 4.91 2yrpA3 PHE 104 HB2 -0.34 -0.03 -0.10 -0.04 3.15 2.65 2yrpA3 PHE 104 HB3 -0.19 -0.04 -0.05 -0.04 3.06 2.74 2yrpA3 PHE 104 HD2 -0.32 -0.03 -0.13 -0.04 7.28 6.76 2yrpA3 PHE 104 HE2 0.29 0.02 -0.20 -0.04 7.38 7.45 2yrpA3 PHE 104 HZ 0.17 0.02 -0.33 -0.04 7.32 7.14 2yrpA3 ARG 105 H -1.00 0.29 0.27 -0.55 8.46 7.46 2yrpA3 ARG 105 HA -0.45 0.21 0.96 -0.75 4.34 4.31 2yrpA3 ARG 105 HB2 -0.24 0.04 -0.24 -0.04 1.90 1.41 2yrpA3 ARG 105 HB3 -0.27 -0.02 -0.06 -0.04 1.80 1.41 2yrpA3 ARG 105 HG2 -0.15 0.04 -0.34 -0.04 1.67 1.19 2yrpA3 ARG 105 HG3 -0.17 -0.07 -0.55 -0.04 1.67 0.84 2yrpA3 ARG 105 HD2 -0.08 0.00 -0.20 -0.04 3.22 2.90 2yrpA3 ARG 105 HD3 -0.11 -0.00 -0.16 -0.04 3.22 2.91 2yrpA3 PHE 106 H -0.27 0.65 0.33 -0.55 8.34 8.50 2yrpA3 PHE 106 HA -0.02 0.38 1.02 -0.75 4.62 5.24 2yrpA3 PHE 106 HB2 -0.11 -0.07 0.19 -0.04 3.15 3.12 2yrpA3 PHE 106 HB3 0.03 -0.06 -0.07 -0.04 3.06 2.91 2yrpA3 PHE 106 HD2 -0.10 0.01 -0.14 -0.04 7.28 7.01 2yrpA3 PHE 106 HE2 0.38 -0.02 -0.16 -0.04 7.38 7.55 2yrpA3 PHE 106 HZ 0.16 0.00 -0.18 -0.04 7.32 7.26 2yrpA3 LEU 107 H 0.12 0.75 0.42 -0.55 8.37 9.11 2yrpA3 LEU 107 HA 0.03 0.15 0.74 -0.75 4.35 4.51 2yrpA3 LEU 107 HB2 0.04 -0.07 -0.05 -0.04 1.64 1.51 2yrpA3 LEU 107 HB3 0.01 0.09 0.01 -0.04 1.64 1.72 2yrpA3 LEU 107 HG -0.01 0.04 -0.05 -0.04 1.64 1.58 2yrpA3 LEU 107 HD13 -0.00 -0.01 -0.12 -0.04 0.93 0.76 2yrpA3 LEU 107 HD23 -0.03 0.01 -0.10 -0.04 0.89 0.73 2yrpA3 PRO 108 HA 0.05 0.01 0.48 -0.51 4.44 4.46 2yrpA3 PRO 108 HB2 0.02 -0.10 0.01 -0.04 2.28 2.17 2yrpA3 PRO 108 HB3 0.03 0.25 -0.09 -0.04 2.02 2.17 2yrpA3 PRO 108 HG2 0.02 -0.02 0.11 -0.04 2.03 2.10 2yrpA3 PRO 108 HG3 0.02 0.24 -0.07 -0.04 2.03 2.17 2yrpA3 PRO 108 HD2 0.02 0.08 0.20 -0.04 3.68 3.93 2yrpA3 PRO 108 HD3 0.02 0.14 0.08 -0.04 3.65 3.85 2yrpA3 VAL 109 H 0.03 0.13 0.25 -0.55 8.24 8.10 2yrpA3 VAL 109 HA 0.02 0.17 0.46 -0.75 4.13 4.02 2yrpA3 VAL 109 HB 0.01 -0.00 0.08 -0.04 2.12 2.17 2yrpA3 VAL 109 HG13 0.01 0.01 -0.03 -0.04 0.97 0.92 2yrpA3 VAL 109 HG23 0.02 0.00 0.07 -0.04 0.95 1.00 2yrpA3 ILE 110 H 0.02 0.04 -0.13 -0.55 8.25 7.62 2yrpA3 ILE 110 HA 0.01 -0.00 0.28 -0.75 4.18 3.71 2yrpA3 ILE 110 HB 0.01 0.03 -0.01 -0.04 1.89 1.88 2yrpA3 ILE 110 HG12 0.01 -0.02 -0.00 -0.04 1.49 1.44 2yrpA3 ILE 110 HG13 0.01 -0.08 0.07 -0.04 1.21 1.18 2yrpA3 ILE 110 HG23 0.01 -0.01 -0.09 -0.04 0.93 0.80 2yrpA3 ILE 110 HD13 0.02 0.03 -0.13 -0.04 0.88 0.76 2yrpA3 CYS 111 H 0.01 0.14 -0.57 -0.55 8.50 7.53 2yrpA3 CYS 111 HA 0.01 0.06 0.81 -0.75 4.58 4.71 2yrpA3 CYS 111 HB2 0.01 -0.06 -0.00 -0.04 2.97 2.88 2yrpA3 CYS 111 HB3 0.01 0.06 -0.02 -0.04 2.97 2.98 2yrpA3 LYS 112 H 0.01 0.07 0.15 -0.55 8.42 8.09 2yrpA3 LYS 112 HA 0.01 0.20 0.70 -0.75 4.32 4.48 2yrpA3 LYS 112 HB2 0.01 0.09 0.09 -0.04 1.87 2.01 2yrpA3 LYS 112 HB3 0.01 -0.07 -0.01 -0.04 1.79 1.68 2yrpA3 LYS 112 HG2 0.01 0.00 0.03 -0.04 1.46 1.46 2yrpA3 LYS 112 HG3 0.01 -0.23 0.15 -0.04 1.46 1.35 2yrpA3 LYS 112 HD2 0.01 0.13 0.02 -0.04 1.69 1.80 2yrpA3 LYS 112 HD3 0.01 0.03 0.01 -0.04 1.68 1.68 2yrpA3 LYS 112 HE2 0.01 -0.06 0.06 -0.04 2.99 2.95 2yrpA3 LYS 112 HE3 0.01 0.04 0.02 -0.04 2.99 3.01 2yrpA3 GLU 113 H 0.01 0.13 0.14 -0.55 8.60 8.34 2yrpA3 GLU 113 HA 0.01 0.14 0.39 -0.75 4.29 4.07 2yrpA3 GLU 113 HB2 0.01 -0.07 0.12 -0.04 2.09 2.11 2yrpA3 GLU 113 HB3 0.01 0.04 -0.00 -0.04 1.99 1.99 2yrpA3 GLU 113 HG2 0.01 0.00 0.03 -0.04 2.34 2.34 2yrpA3 GLU 113 HG3 0.01 0.04 0.02 -0.04 2.34 2.38 2yrpA3 GLU 114 H 0.01 0.01 -0.19 -0.55 8.60 7.88 2yrpA3 GLU 114 HA 0.00 0.09 0.17 -0.75 4.29 3.80 2yrpA3 GLU 114 HB2 0.00 0.03 0.04 -0.04 2.09 2.13 2yrpA3 GLU 114 HB3 0.00 -0.01 0.04 -0.04 1.99 1.98 2yrpA3 GLU 114 HG2 0.00 -0.09 -0.06 -0.04 2.34 2.15 2yrpA3 GLU 114 HG3 0.00 0.05 -0.04 -0.04 2.34 2.32