============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 21 rings ring int. center anis. iso. PHE 6 1.000 -0.146 63.091 56.764 -99.200 -91.000 HIS 14 0.900 2.295 69.522 37.461 -99.200 -91.000 TYR 15 0.840 1.429 73.720 46.400 -99.200 -91.000 PHE 18 1.000 2.090 66.183 51.309 -99.200 -91.000 PHE 27 1.000 10.381 65.971 68.031 -99.200 -91.000 TYR 52 0.840 20.399 59.506 14.449 -99.200 -91.000 HIS 58 0.900 29.397 69.099 15.586 -99.200 -91.000 PHE 60 1.000 30.169 71.821 20.675 -99.200 -91.000 PHE 84 1.000 10.172 56.032 31.911 -99.200 -91.000 PHE 109 1.000 9.254 63.779 21.974 -99.200 -91.000 HIS 123 0.900 9.901 77.017 20.666 -99.200 -91.000 TYR 134 0.840 13.666 59.341 13.449 -99.200 -91.000 TYR 145 0.840 23.925 68.120 37.271 -99.200 -91.000 HIS 151 0.900 24.579 60.250 30.700 -99.200 -91.000 PHE 166 1.000 18.325 60.669 35.803 -99.200 -91.000 PHE 174 1.000 11.227 72.804 57.305 -99.200 -91.000 TRP 195 1.040 5.387 74.502 44.479 -99.200 -91.000 TRP6 195 1.020 6.083 75.272 46.594 -99.200 -91.000 HIS 216 0.900 20.552 56.820 54.149 -99.200 -91.000 TYR 219 0.840 22.028 52.421 56.049 -99.200 -91.000 PHE 220 1.000 22.823 56.688 63.552 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1ynjA1 LEU 6 HA -0.02 -0.06 0.15 -0.75 4.35 3.66 1ynjA1 LYS 7 H -0.02 0.13 0.05 -0.55 8.42 8.03 1ynjA1 LYS 7 HA -0.01 -0.06 0.36 -0.75 4.32 3.85 1ynjA1 ALA 8 H -0.01 0.08 0.17 -0.55 8.40 8.09 1ynjA1 ALA 8 HA -0.02 0.21 0.82 -0.75 4.34 4.59 1ynjA1 ALA 8 HB3 -0.00 -0.01 0.09 -0.04 1.41 1.45 1ynjA1 PRO 9 HA 0.02 0.09 0.35 -0.51 4.44 4.38 1ynjA1 PRO 9 HB2 0.06 -0.02 -0.16 -0.04 2.28 2.12 1ynjA1 PRO 9 HB3 0.02 0.06 -0.08 -0.04 2.02 1.98 1ynjA1 PRO 9 HG2 0.03 -0.01 0.01 -0.04 2.03 2.02 1ynjA1 PRO 9 HG3 -0.01 0.16 0.06 -0.04 2.03 2.20 1ynjA1 PRO 9 HD2 0.02 0.07 0.15 -0.04 3.68 3.88 1ynjA1 PRO 9 HD3 -0.01 0.13 0.25 -0.04 3.65 3.98 1ynjA1 VAL 10 H 0.03 0.07 0.21 -0.55 8.24 8.01 1ynjA1 VAL 10 HA 0.07 0.15 0.80 -0.75 4.13 4.39 1ynjA1 VAL 10 HB 0.02 -0.07 0.20 -0.04 2.12 2.23 1ynjA1 VAL 10 HG13 0.03 0.01 -0.18 -0.04 0.97 0.79 1ynjA1 VAL 10 HG23 0.03 0.02 0.03 -0.04 0.95 0.99 1ynjA1 PHE 11 H 0.20 0.19 0.20 -0.55 8.34 8.37 1ynjA1 PHE 11 HA 0.03 0.32 1.02 -0.75 4.62 5.24 1ynjA1 PHE 11 HB2 0.02 -0.00 0.03 -0.04 3.15 3.15 1ynjA1 PHE 11 HB3 0.02 -0.03 0.14 -0.04 3.06 3.15 1ynjA1 PHE 11 HD2 0.03 -0.04 -0.23 -0.04 7.28 7.00 1ynjA1 PHE 11 HE2 0.04 -0.04 -0.14 -0.04 7.38 7.19 1ynjA1 PHE 11 HZ -0.01 -0.03 -0.07 -0.04 7.32 7.17 1ynjA1 THR 12 H -0.51 0.58 0.40 -0.55 8.28 8.20 1ynjA1 THR 12 HA 0.02 0.19 0.86 -0.75 4.39 4.70 1ynjA1 THR 12 HB -0.12 -0.08 -0.01 -0.04 4.32 4.07 1ynjA1 THR 12 HG23 -0.02 -0.01 0.04 -0.04 1.22 1.19 1ynjA1 ALA 13 H -0.02 0.24 0.13 -0.55 8.40 8.21 1ynjA1 ALA 13 HA -0.15 0.23 0.80 -0.75 4.34 4.47 1ynjA1 ALA 13 HB3 0.27 0.02 -0.01 -0.04 1.41 1.64 1ynjA1 THR 14 H -0.32 0.58 0.10 -0.55 8.28 8.09 1ynjA1 THR 14 HA -0.11 0.21 0.78 -0.75 4.39 4.52 1ynjA1 THR 14 HB -0.22 -0.11 0.21 -0.04 4.32 4.15 1ynjA1 THR 14 HG23 -0.17 0.01 0.07 -0.04 1.22 1.09 1ynjA1 THR 15 H -0.07 0.16 -0.41 -0.55 8.28 7.41 1ynjA1 THR 15 HA -0.07 0.12 0.72 -0.75 4.39 4.41 1ynjA1 THR 15 HB 0.07 -0.06 0.06 -0.04 4.32 4.35 1ynjA1 THR 15 HG23 0.05 -0.01 0.02 -0.04 1.22 1.25 1ynjA1 GLN 16 H -0.07 0.29 0.33 -0.55 8.47 8.47 1ynjA1 GLN 16 HA -0.04 0.13 0.85 -0.75 4.36 4.55 1ynjA1 GLN 16 HB2 -0.13 0.01 0.07 -0.04 2.15 2.06 1ynjA1 GLN 16 HB3 -0.10 -0.02 0.22 -0.04 2.02 2.08 1ynjA1 GLN 16 HG2 -0.08 -0.04 0.00 -0.04 2.40 2.24 1ynjA1 GLN 16 HG3 -0.04 0.00 -0.10 -0.04 2.39 2.21 1ynjA1 GLN 16 HE21 -0.06 -0.02 0.00 -0.04 6.97 6.85 1ynjA1 GLN 16 HE22 -0.07 -0.02 0.00 -0.04 7.69 7.56 1ynjA1 GLY 17 H 0.01 0.26 0.27 -0.55 8.43 8.42 1ynjA1 GLY 17 HA2 0.04 0.19 0.86 -0.51 4.01 4.59 1ynjA1 GLY 17 HA3 0.07 -0.06 0.45 -0.51 4.01 3.97 1ynjA1 ASP 18 H 0.11 0.11 0.18 -0.55 8.40 8.25 1ynjA1 ASP 18 HA 0.04 0.02 0.43 -0.75 4.63 4.37 1ynjA1 ASP 18 HB2 0.09 -0.06 0.20 -0.04 2.71 2.90 1ynjA1 ASP 18 HB3 -0.04 -0.03 0.03 -0.04 2.70 2.61 1ynjA1 HIS 19 H 0.34 -0.03 -0.02 -0.55 8.41 8.16 1ynjA1 HIS 19 HA 0.10 0.21 0.79 -0.75 4.63 4.97 1ynjA1 HIS 19 HB2 0.11 -0.05 0.08 -0.04 3.26 3.36 1ynjA1 HIS 19 HB3 0.16 -0.02 0.16 -0.04 3.20 3.47 1ynjA1 HIS 19 HD2 0.10 0.10 0.20 -0.04 6.97 7.32 1ynjA1 HIS 19 HE1 0.05 0.15 0.09 -0.04 7.75 7.98 1ynjA1 TYR 20 H 0.18 -0.17 0.25 -0.55 8.29 7.99 1ynjA1 TYR 20 HA -0.24 0.17 0.63 -0.75 4.56 4.37 1ynjA1 TYR 20 HB2 -0.05 -0.08 -0.02 -0.04 3.06 2.86 1ynjA1 TYR 20 HB3 -0.09 0.04 0.01 -0.04 2.98 2.90 1ynjA1 TYR 20 HD2 -0.22 0.17 -0.11 -0.04 7.15 6.95 1ynjA1 TYR 20 HE2 -0.25 -0.04 -0.08 -0.04 6.85 6.44 1ynjA1 GLY 21 H -0.17 0.62 0.23 -0.55 8.43 8.57 1ynjA1 GLY 21 HA2 -0.08 0.09 0.42 -0.51 4.01 3.93 1ynjA1 GLY 21 HA3 -0.17 -0.07 0.42 -0.51 4.01 3.68 1ynjA1 GLU 22 H -0.25 0.08 0.14 -0.55 8.60 8.03 1ynjA1 GLU 22 HA -0.29 0.42 0.92 -0.75 4.29 4.58 1ynjA1 GLU 22 HB2 -0.20 -0.09 0.09 -0.04 2.09 1.84 1ynjA1 GLU 22 HB3 -0.14 -0.01 -0.01 -0.04 1.99 1.79 1ynjA1 GLU 22 HG2 -0.04 -0.01 -0.02 -0.04 2.34 2.22 1ynjA1 GLU 22 HG3 0.21 -0.02 0.01 -0.04 2.34 2.50 1ynjA1 PHE 23 H -0.06 0.43 0.20 -0.55 8.34 8.36 1ynjA1 PHE 23 HA -0.22 0.16 0.76 -0.75 4.62 4.57 1ynjA1 PHE 23 HB2 -0.09 -0.10 0.09 -0.04 3.15 3.01 1ynjA1 PHE 23 HB3 -0.29 0.05 0.07 -0.04 3.06 2.84 1ynjA1 PHE 23 HD2 -0.00 0.04 -0.03 -0.04 7.28 7.24 1ynjA1 PHE 23 HE2 0.03 -0.03 -0.13 -0.04 7.38 7.21 1ynjA1 PHE 23 HZ 0.03 -0.21 -0.43 -0.04 7.32 6.66 1ynjA1 VAL 24 H -0.29 0.43 0.20 -0.55 8.24 8.04 1ynjA1 VAL 24 HA -0.05 0.32 1.12 -0.75 4.13 4.76 1ynjA1 VAL 24 HB -0.11 -0.08 0.06 -0.04 2.12 1.95 1ynjA1 VAL 24 HG13 -0.03 0.03 -0.20 -0.04 0.97 0.73 1ynjA1 VAL 24 HG23 -0.07 -0.01 -0.19 -0.04 0.95 0.63 1ynjA1 LEU 25 H -0.02 0.43 0.24 -0.55 8.37 8.47 1ynjA1 LEU 25 HA 0.00 0.31 0.85 -0.75 4.35 4.76 1ynjA1 LEU 25 HB2 0.04 -0.08 0.15 -0.04 1.64 1.71 1ynjA1 LEU 25 HB3 0.06 -0.00 -0.08 -0.04 1.64 1.58 1ynjA1 LEU 25 HG 0.09 -0.03 -0.13 -0.04 1.64 1.53 1ynjA1 LEU 25 HD13 0.10 -0.00 -0.06 -0.04 0.93 0.93 1ynjA1 LEU 25 HD23 0.25 0.03 -0.06 -0.04 0.89 1.08 1ynjA1 GLU 26 H 0.02 0.32 0.14 -0.55 8.60 8.53 1ynjA1 GLU 26 HA 0.01 0.06 0.12 -0.75 4.29 3.72 1ynjA1 GLU 26 HB2 -0.00 0.03 0.01 -0.04 2.09 2.08 1ynjA1 GLU 26 HB3 0.01 -0.05 0.18 -0.04 1.99 2.09 1ynjA1 GLU 26 HG2 0.00 0.01 -0.03 -0.04 2.34 2.28 1ynjA1 GLU 26 HG3 0.01 -0.00 -0.21 -0.04 2.34 2.09 1ynjA1 PRO 27 HA 0.01 0.19 0.91 -0.51 4.44 5.04 1ynjA1 PRO 27 HB2 -0.01 0.11 0.06 -0.04 2.28 2.41 1ynjA1 PRO 27 HB3 0.00 -0.01 0.02 -0.04 2.02 1.99 1ynjA1 PRO 27 HG2 0.00 0.13 0.01 -0.04 2.03 2.13 1ynjA1 PRO 27 HG3 0.01 0.03 0.04 -0.04 2.03 2.07 1ynjA1 PRO 27 HD2 0.02 0.06 0.13 -0.04 3.68 3.85 1ynjA1 PRO 27 HD3 0.02 -0.03 0.29 -0.04 3.65 3.88 1ynjA1 LEU 28 H 0.02 0.94 0.24 -0.55 8.37 9.04 1ynjA1 LEU 28 HA -0.04 0.20 0.98 -0.75 4.35 4.74 1ynjA1 LEU 28 HB2 0.08 -0.07 0.01 -0.04 1.64 1.61 1ynjA1 LEU 28 HB3 0.10 -0.03 -0.03 -0.04 1.64 1.65 1ynjA1 LEU 28 HG 0.04 -0.01 -0.42 -0.04 1.64 1.21 1ynjA1 LEU 28 HD13 0.08 -0.04 -0.09 -0.04 0.93 0.84 1ynjA1 LEU 28 HD23 0.07 0.02 -0.06 -0.04 0.89 0.87 1ynjA1 GLU 29 H -0.19 0.18 0.13 -0.55 8.60 8.17 1ynjA1 GLU 29 HA -0.06 0.07 0.45 -0.75 4.29 4.00 1ynjA1 GLU 29 HB2 -0.27 0.10 0.16 -0.04 2.09 2.04 1ynjA1 GLU 29 HB3 -0.60 -0.04 0.07 -0.04 1.99 1.38 1ynjA1 GLU 29 HG2 -0.18 0.03 0.02 -0.04 2.34 2.16 1ynjA1 GLU 29 HG3 -0.02 0.03 0.02 -0.04 2.34 2.33 1ynjA1 ARG 30 H 0.02 0.16 0.21 -0.55 8.46 8.30 1ynjA1 ARG 30 HA 0.07 -0.03 0.24 -0.75 4.34 3.87 1ynjA1 ARG 30 HB2 0.04 0.29 0.19 -0.04 1.90 2.38 1ynjA1 ARG 30 HB3 0.05 -0.02 0.19 -0.04 1.80 1.98 1ynjA1 ARG 30 HG2 0.06 -0.05 -0.18 -0.04 1.67 1.46 1ynjA1 ARG 30 HG3 0.04 0.04 -0.02 -0.04 1.67 1.68 1ynjA1 ARG 30 HD2 0.04 0.01 -0.01 -0.04 3.22 3.22 1ynjA1 ARG 30 HD3 0.06 -0.02 -0.17 -0.04 3.22 3.04 1ynjA1 GLY 31 H 0.10 0.12 0.09 -0.55 8.43 8.20 1ynjA1 GLY 31 HA2 0.07 -0.01 0.34 -0.51 4.01 3.90 1ynjA1 GLY 31 HA3 0.09 0.21 0.51 -0.51 4.01 4.31 1ynjA1 PHE 32 H 0.32 0.61 -0.38 -0.55 8.34 8.34 1ynjA1 PHE 32 HA 0.01 0.08 0.30 -0.75 4.62 4.26 1ynjA1 PHE 32 HB2 0.01 0.30 -0.05 -0.04 3.15 3.37 1ynjA1 PHE 32 HB3 0.01 -0.03 -0.07 -0.04 3.06 2.92 1ynjA1 PHE 32 HD2 0.00 0.04 -0.15 -0.04 7.28 7.13 1ynjA1 PHE 32 HE2 -0.01 0.03 -0.05 -0.04 7.38 7.31 1ynjA1 PHE 32 HZ -0.01 0.03 -0.03 -0.04 7.32 7.27 1ynjA1 GLY 33 H 0.14 0.06 -0.39 -0.55 8.43 7.70 1ynjA1 GLY 33 HA2 0.11 0.06 0.29 -0.51 4.01 3.95 1ynjA1 GLY 33 HA3 0.13 0.02 0.22 -0.51 4.01 3.88 1ynjA1 VAL 34 H 0.11 0.19 -0.14 -0.55 8.24 7.85 1ynjA1 VAL 34 HA 0.21 -0.02 0.31 -0.75 4.13 3.88 1ynjA1 VAL 34 HB 0.13 0.05 -0.04 -0.04 2.12 2.21 1ynjA1 VAL 34 HG13 0.27 -0.00 0.01 -0.04 0.97 1.21 1ynjA1 VAL 34 HG23 0.04 0.01 0.06 -0.04 0.95 1.02 1ynjA1 THR 35 H -0.09 0.23 -0.20 -0.55 8.28 7.68 1ynjA1 THR 35 HA -0.15 0.02 0.27 -0.75 4.39 3.78 1ynjA1 THR 35 HB -0.55 0.06 -0.04 -0.04 4.32 3.74 1ynjA1 THR 35 HG23 -0.44 0.00 -0.00 -0.04 1.22 0.74 1ynjA1 LEU 36 H -0.11 0.39 -0.43 -0.55 8.37 7.68 1ynjA1 LEU 36 HA -0.09 0.13 0.80 -0.75 4.35 4.43 1ynjA1 LEU 36 HB2 -0.03 0.09 0.14 -0.04 1.64 1.80 1ynjA1 LEU 36 HB3 -0.05 -0.05 -0.05 -0.04 1.64 1.45 1ynjA1 LEU 36 HG 0.09 -0.00 -0.06 -0.04 1.64 1.62 1ynjA1 LEU 36 HD13 0.10 -0.01 -0.04 -0.04 0.93 0.94 1ynjA1 LEU 36 HD23 0.02 0.01 -0.03 -0.04 0.89 0.86 1ynjA1 GLY 37 H -0.27 0.60 0.18 -0.55 8.43 8.39 1ynjA1 GLY 37 HA2 -0.58 -0.05 0.28 -0.51 4.01 3.15 1ynjA1 GLY 37 HA3 -1.61 -0.03 0.31 -0.51 4.01 2.17 1ynjA1 ASN 38 H -0.40 0.46 -0.11 -0.55 8.53 7.94 1ynjA1 ASN 38 HA -0.05 -0.06 0.32 -0.75 4.76 4.23 1ynjA1 ASN 38 HB2 0.14 -0.03 0.08 -0.04 2.88 3.03 1ynjA1 ASN 38 HB3 0.00 0.12 0.04 -0.04 2.79 2.92 1ynjA1 ASN 38 HD21 0.07 0.00 -0.05 -0.04 7.03 7.01 1ynjA1 ASN 38 HD22 0.05 0.05 -0.06 -0.04 7.74 7.74 1ynjA1 PRO 39 HA -0.03 -0.00 0.28 -0.51 4.44 4.17 1ynjA1 PRO 39 HB2 -0.04 0.03 0.02 -0.04 2.28 2.25 1ynjA1 PRO 39 HB3 -0.03 0.01 0.12 -0.04 2.02 2.07 1ynjA1 PRO 39 HG2 -0.08 0.09 0.13 -0.04 2.03 2.12 1ynjA1 PRO 39 HG3 -0.07 0.13 0.14 -0.04 2.03 2.19 1ynjA1 PRO 39 HD2 -0.15 0.17 -0.37 -0.04 3.68 3.29 1ynjA1 PRO 39 HD3 -0.07 0.04 0.06 -0.04 3.65 3.64 1ynjA1 LEU 40 H -0.11 0.45 -0.47 -0.55 8.37 7.70 1ynjA1 LEU 40 HA -0.05 0.01 0.39 -0.75 4.35 3.95 1ynjA1 LEU 40 HB2 -0.13 0.28 -0.01 -0.04 1.64 1.73 1ynjA1 LEU 40 HB3 -0.08 -0.06 -0.04 -0.04 1.64 1.42 1ynjA1 LEU 40 HG -0.06 -0.03 -0.06 -0.04 1.64 1.45 1ynjA1 LEU 40 HD13 -0.04 0.00 -0.10 -0.04 0.93 0.75 1ynjA1 LEU 40 HD23 -0.06 -0.01 -0.10 -0.04 0.89 0.68 1ynjA1 ARG 41 H -0.10 0.68 0.18 -0.55 8.46 8.67 1ynjA1 ARG 41 HA 0.05 -0.09 0.39 -0.75 4.34 3.94 1ynjA1 ARG 41 HB2 0.09 0.03 0.04 -0.04 1.90 2.02 1ynjA1 ARG 41 HB3 0.10 0.02 0.10 -0.04 1.80 1.98 1ynjA1 ARG 41 HG2 0.12 -0.02 -0.05 -0.04 1.67 1.67 1ynjA1 ARG 41 HG3 0.23 -0.13 -0.16 -0.04 1.67 1.57 1ynjA1 ARG 41 HD2 0.27 -0.06 -0.09 -0.04 3.22 3.30 1ynjA1 ARG 41 HD3 0.13 0.04 -0.11 -0.04 3.22 3.24 1ynjA1 ARG 42 H 0.01 0.94 -0.11 -0.55 8.46 8.74 1ynjA1 ARG 42 HA 0.02 -0.05 0.32 -0.75 4.34 3.88 1ynjA1 ARG 42 HB2 -0.01 0.22 0.19 -0.04 1.90 2.25 1ynjA1 ARG 42 HB3 -0.00 -0.04 -0.02 -0.04 1.80 1.69 1ynjA1 ARG 42 HG2 0.02 0.01 -0.13 -0.04 1.67 1.53 1ynjA1 ARG 42 HG3 0.00 -0.05 -0.16 -0.04 1.67 1.42 1ynjA1 ARG 42 HD2 0.02 -0.01 -0.04 -0.04 3.22 3.15 1ynjA1 ARG 42 HD3 0.03 -0.05 -0.07 -0.04 3.22 3.09 1ynjA1 ILE 43 H -0.02 0.83 0.10 -0.55 8.25 8.61 1ynjA1 ILE 43 HA -0.01 -0.05 0.33 -0.75 4.18 3.70 1ynjA1 ILE 43 HB -0.02 0.11 0.21 -0.04 1.89 2.14 1ynjA1 ILE 43 HG12 -0.06 -0.03 0.01 -0.04 1.49 1.37 1ynjA1 ILE 43 HG13 -0.06 -0.05 0.06 -0.04 1.21 1.12 1ynjA1 ILE 43 HG23 -0.01 0.02 -0.03 -0.04 0.93 0.87 1ynjA1 ILE 43 HD13 -0.05 -0.00 -0.04 -0.04 0.88 0.75 1ynjA1 LEU 44 H 0.01 0.83 -0.28 -0.55 8.37 8.38 1ynjA1 LEU 44 HA 0.02 -0.03 0.39 -0.75 4.35 3.97 1ynjA1 LEU 44 HB2 0.04 0.13 0.19 -0.04 1.64 1.96 1ynjA1 LEU 44 HB3 0.05 -0.10 -0.02 -0.04 1.64 1.52 1ynjA1 LEU 44 HG -0.00 0.04 -0.07 -0.04 1.64 1.56 1ynjA1 LEU 44 HD13 0.02 -0.04 -0.28 -0.04 0.93 0.59 1ynjA1 LEU 44 HD23 0.02 -0.02 -0.19 -0.04 0.89 0.65 1ynjA1 LEU 45 H 0.04 0.63 0.10 -0.55 8.37 8.59 1ynjA1 LEU 45 HA 0.04 -0.02 0.16 -0.75 4.35 3.78 1ynjA1 LEU 45 HB2 0.03 0.09 0.09 -0.04 1.64 1.81 1ynjA1 LEU 45 HB3 0.03 -0.02 0.06 -0.04 1.64 1.66 1ynjA1 LEU 45 HG 0.06 -0.03 0.03 -0.04 1.64 1.65 1ynjA1 LEU 45 HD13 0.05 -0.01 -0.02 -0.04 0.93 0.92 1ynjA1 LEU 45 HD23 0.04 -0.05 -0.11 -0.04 0.89 0.73 1ynjA1 SER 46 H 0.03 0.29 -0.67 -0.55 8.46 7.56 1ynjA1 SER 46 HA 0.04 0.14 0.92 -0.75 4.49 4.84 1ynjA1 SER 46 HB2 0.03 -0.08 0.01 -0.04 3.95 3.87 1ynjA1 SER 46 HB3 0.02 -0.04 -0.06 -0.04 3.93 3.82 1ynjA1 SER 47 H 0.02 0.53 0.18 -0.55 8.46 8.65 1ynjA1 SER 47 HA 0.03 0.21 0.83 -0.75 4.49 4.81 1ynjA1 SER 47 HB2 0.02 0.07 0.05 -0.04 3.95 4.04 1ynjA1 SER 47 HB3 0.03 -0.04 0.06 -0.04 3.93 3.94 1ynjA1 ILE 48 H 0.02 0.20 0.14 -0.55 8.25 8.06 1ynjA1 ILE 48 HA 0.01 0.12 0.60 -0.75 4.18 4.15 1ynjA1 ILE 48 HB 0.02 -0.01 0.20 -0.04 1.89 2.05 1ynjA1 ILE 48 HG12 0.00 0.01 0.06 -0.04 1.49 1.52 1ynjA1 ILE 48 HG13 0.01 0.02 -0.11 -0.04 1.21 1.08 1ynjA1 ILE 48 HG23 0.01 -0.01 -0.14 -0.04 0.93 0.74 1ynjA1 ILE 48 HD13 0.01 0.01 0.04 -0.04 0.88 0.90 1ynjA1 PRO 49 HA -0.04 -0.01 0.43 -0.51 4.44 4.31 1ynjA1 PRO 49 HB2 -0.08 0.09 0.02 -0.04 2.28 2.27 1ynjA1 PRO 49 HB3 -0.07 0.00 0.08 -0.04 2.02 1.99 1ynjA1 PRO 49 HG2 -0.03 -0.02 0.12 -0.04 2.03 2.06 1ynjA1 PRO 49 HG3 -0.03 0.01 0.10 -0.04 2.03 2.07 1ynjA1 PRO 49 HD2 -0.01 -0.02 0.25 -0.04 3.68 3.86 1ynjA1 PRO 49 HD3 -0.01 0.31 0.35 -0.04 3.65 4.26 1ynjA1 GLY 50 H -0.06 0.27 0.17 -0.55 8.43 8.26 1ynjA1 GLY 50 HA2 -0.05 0.07 0.71 -0.51 4.01 4.23 1ynjA1 GLY 50 HA3 0.02 0.17 0.34 -0.51 4.01 4.03 1ynjA1 THR 51 H 0.02 0.37 0.26 -0.55 8.28 8.38 1ynjA1 THR 51 HA 0.05 0.11 0.98 -0.75 4.39 4.77 1ynjA1 THR 51 HB -0.31 -0.04 -0.06 -0.04 4.32 3.87 1ynjA1 THR 51 HG23 -0.90 -0.01 -0.20 -0.04 1.22 0.06 1ynjA1 ALA 52 H 0.30 0.48 0.27 -0.55 8.40 8.90 1ynjA1 ALA 52 HA -0.02 0.19 0.65 -0.75 4.34 4.41 1ynjA1 ALA 52 HB3 -0.37 0.07 -0.12 -0.04 1.41 0.94 1ynjA1 VAL 53 H -0.03 0.27 0.13 -0.55 8.24 8.07 1ynjA1 VAL 53 HA 0.02 0.14 0.64 -0.75 4.13 4.18 1ynjA1 VAL 53 HB 0.02 -0.06 -0.12 -0.04 2.12 1.91 1ynjA1 VAL 53 HG13 0.01 -0.02 -0.13 -0.04 0.97 0.79 1ynjA1 VAL 53 HG23 -0.01 0.03 -0.14 -0.04 0.95 0.79 1ynjA1 THR 54 H 0.03 0.62 0.44 -0.55 8.28 8.81 1ynjA1 THR 54 HA 0.01 0.28 0.77 -0.75 4.39 4.70 1ynjA1 THR 54 HB -0.02 -0.03 0.02 -0.04 4.32 4.26 1ynjA1 THR 54 HG23 -0.38 -0.02 -0.08 -0.04 1.22 0.71 1ynjA1 SER 55 H 0.03 0.17 0.32 -0.55 8.46 8.44 1ynjA1 SER 55 HA 0.05 0.13 0.36 -0.75 4.49 4.27 1ynjA1 SER 55 HB2 0.08 -0.08 0.14 -0.04 3.95 4.04 1ynjA1 SER 55 HB3 0.06 -0.09 -0.29 -0.04 3.93 3.56 1ynjA1 VAL 56 H 0.03 0.71 0.27 -0.55 8.24 8.71 1ynjA1 VAL 56 HA 0.05 0.20 1.16 -0.75 4.13 4.78 1ynjA1 VAL 56 HB -0.01 -0.04 -0.27 -0.04 2.12 1.76 1ynjA1 VAL 56 HG13 0.03 -0.04 -0.20 -0.04 0.97 0.73 1ynjA1 VAL 56 HG23 -0.01 -0.00 -0.04 -0.04 0.95 0.86 1ynjA1 TYR 57 H 0.11 0.42 0.25 -0.55 8.29 8.51 1ynjA1 TYR 57 HA -0.00 0.38 0.89 -0.75 4.56 5.07 1ynjA1 TYR 57 HB2 0.02 0.09 0.10 -0.04 3.06 3.22 1ynjA1 TYR 57 HB3 -0.02 -0.22 0.20 -0.04 2.98 2.91 1ynjA1 TYR 57 HD2 0.06 0.01 -0.17 -0.04 7.15 7.00 1ynjA1 TYR 57 HE2 0.10 -0.06 -0.02 -0.04 6.85 6.82 1ynjA1 ILE 58 H -0.43 0.32 0.05 -0.55 8.25 7.64 1ynjA1 ILE 58 HA -0.09 0.36 0.77 -0.75 4.18 4.47 1ynjA1 ILE 58 HB -0.17 -0.06 -0.08 -0.04 1.89 1.53 1ynjA1 ILE 58 HG12 -0.08 0.09 -0.29 -0.04 1.49 1.17 1ynjA1 ILE 58 HG13 -0.11 0.01 -0.38 -0.04 1.21 0.69 1ynjA1 ILE 58 HG23 -0.07 -0.02 -0.06 -0.04 0.93 0.74 1ynjA1 ILE 58 HD13 -0.08 -0.02 -0.17 -0.04 0.88 0.58 1ynjA1 GLU 59 H 0.01 0.39 0.19 -0.55 8.60 8.64 1ynjA1 GLU 59 HA 0.31 0.05 0.20 -0.75 4.29 4.09 1ynjA1 GLU 59 HB2 0.08 0.13 0.20 -0.04 2.09 2.46 1ynjA1 GLU 59 HB3 0.07 -0.05 0.05 -0.04 1.99 2.03 1ynjA1 GLU 59 HG2 0.39 0.11 0.09 -0.04 2.34 2.89 1ynjA1 GLU 59 HG3 0.14 -0.12 -0.03 -0.04 2.34 2.29 1ynjA1 ASP 60 H -0.03 0.09 -0.06 -0.55 8.40 7.86 1ynjA1 ASP 60 HA -0.02 0.25 0.90 -0.75 4.63 5.00 1ynjA1 ASP 60 HB2 -0.01 -0.02 0.20 -0.04 2.71 2.84 1ynjA1 ASP 60 HB3 -0.00 -0.00 0.14 -0.04 2.70 2.80 1ynjA1 VAL 61 H -0.19 0.60 -0.28 -0.55 8.24 7.82 1ynjA1 VAL 61 HA -0.13 0.07 0.77 -0.75 4.13 4.09 1ynjA1 VAL 61 HB -0.22 0.12 -0.08 -0.04 2.12 1.91 1ynjA1 VAL 61 HG13 -0.18 -0.04 -0.14 -0.04 0.97 0.57 1ynjA1 VAL 61 HG23 -0.12 -0.03 -0.32 -0.04 0.95 0.44 1ynjA1 LEU 62 H -0.16 0.01 0.15 -0.55 8.37 7.82 1ynjA1 LEU 62 HA -0.02 0.32 1.12 -0.75 4.35 5.02 1ynjA1 LEU 62 HB2 0.18 -0.04 0.04 -0.04 1.64 1.78 1ynjA1 LEU 62 HB3 0.09 -0.02 0.08 -0.04 1.64 1.76 1ynjA1 LEU 62 HG -0.00 -0.04 -0.42 -0.04 1.64 1.13 1ynjA1 LEU 62 HD13 0.06 -0.00 -0.03 -0.04 0.93 0.92 1ynjA1 LEU 62 HD23 0.04 0.02 -0.03 -0.04 0.89 0.88 1ynjA1 HIS 63 H -0.35 0.10 0.15 -0.55 8.41 7.77 1ynjA1 HIS 63 HA -0.02 0.20 0.63 -0.75 4.63 4.69 1ynjA1 HIS 63 HB2 0.10 -0.09 0.14 -0.04 3.26 3.37 1ynjA1 HIS 63 HB3 0.07 0.12 -0.06 -0.04 3.20 3.29 1ynjA1 HIS 63 HD2 0.04 -0.01 -0.12 -0.04 6.97 6.84 1ynjA1 HIS 63 HE1 0.13 0.34 -0.14 -0.04 7.75 8.03 1ynjA1 GLU 64 H -0.09 0.18 0.11 -0.55 8.60 8.26 1ynjA1 GLU 64 HA -0.20 0.15 0.41 -0.75 4.29 3.89 1ynjA1 GLU 64 HB2 -0.30 0.06 0.12 -0.04 2.09 1.93 1ynjA1 GLU 64 HB3 -0.86 -0.00 0.06 -0.04 1.99 1.15 1ynjA1 GLU 64 HG2 -0.25 -0.15 -0.10 -0.04 2.34 1.81 1ynjA1 GLU 64 HG3 -0.18 0.11 -0.07 -0.04 2.34 2.16 1ynjA1 PHE 65 H 0.02 0.09 -0.12 -0.55 8.34 7.78 1ynjA1 PHE 65 HA 0.05 0.07 0.37 -0.75 4.62 4.35 1ynjA1 PHE 65 HB2 0.28 0.02 0.16 -0.04 3.15 3.57 1ynjA1 PHE 65 HB3 0.09 0.05 0.17 -0.04 3.06 3.33 1ynjA1 PHE 65 HD2 0.09 0.01 0.03 -0.04 7.28 7.37 1ynjA1 PHE 65 HE2 0.02 0.03 0.02 -0.04 7.38 7.41 1ynjA1 PHE 65 HZ 0.01 0.04 0.02 -0.04 7.32 7.35 1ynjA1 SER 66 H -0.15 0.58 -0.52 -0.55 8.46 7.82 1ynjA1 SER 66 HA -0.06 0.20 0.88 -0.75 4.49 4.76 1ynjA1 SER 66 HB2 -0.21 0.08 0.06 -0.04 3.95 3.84 1ynjA1 SER 66 HB3 -0.26 0.02 0.19 -0.04 3.93 3.84 1ynjA1 THR 67 H -0.06 0.31 0.26 -0.55 8.28 8.24 1ynjA1 THR 67 HA -0.04 0.03 0.88 -0.75 4.39 4.50 1ynjA1 THR 67 HB -0.01 -0.00 -0.13 -0.04 4.32 4.14 1ynjA1 THR 67 HG23 -0.01 -0.01 -0.05 -0.04 1.22 1.12 1ynjA1 ILE 68 H -0.03 0.38 0.19 -0.55 8.25 8.23 1ynjA1 ILE 68 HA -0.03 0.23 0.96 -0.75 4.18 4.59 1ynjA1 ILE 68 HB -0.03 0.03 -0.06 -0.04 1.89 1.79 1ynjA1 ILE 68 HG12 -0.07 0.06 -0.37 -0.04 1.49 1.07 1ynjA1 ILE 68 HG13 -0.05 -0.14 -0.25 -0.04 1.21 0.73 1ynjA1 ILE 68 HG23 -0.03 0.03 -0.03 -0.04 0.93 0.86 1ynjA1 ILE 68 HD13 -0.06 0.00 -0.17 -0.04 0.88 0.61 1ynjA1 PRO 69 HA -0.01 0.03 0.29 -0.51 4.44 4.25 1ynjA1 PRO 69 HB2 -0.00 0.10 -0.02 -0.04 2.28 2.32 1ynjA1 PRO 69 HB3 -0.00 0.00 0.09 -0.04 2.02 2.07 1ynjA1 PRO 69 HG2 -0.00 0.04 0.10 -0.04 2.03 2.13 1ynjA1 PRO 69 HG3 -0.00 0.04 0.09 -0.04 2.03 2.12 1ynjA1 PRO 69 HD2 -0.01 0.08 0.17 -0.04 3.68 3.89 1ynjA1 PRO 69 HD3 -0.01 0.18 0.27 -0.04 3.65 4.04 1ynjA1 GLY 70 H -0.00 0.11 0.12 -0.55 8.43 8.11 1ynjA1 GLY 70 HA2 0.00 -0.02 0.21 -0.51 4.01 3.69 1ynjA1 GLY 70 HA3 0.00 0.17 0.28 -0.51 4.01 3.95 1ynjA1 VAL 71 H -0.01 0.23 -0.20 -0.55 8.24 7.71 1ynjA1 VAL 71 HA -0.00 0.21 0.88 -0.75 4.13 4.46 1ynjA1 VAL 71 HB -0.02 0.22 0.14 -0.04 2.12 2.42 1ynjA1 VAL 71 HG13 -0.02 -0.06 -0.12 -0.04 0.97 0.73 1ynjA1 VAL 71 HG23 -0.01 0.05 -0.39 -0.04 0.95 0.55 1ynjA1 LYS 72 H 0.00 0.46 0.15 -0.55 8.42 8.48 1ynjA1 LYS 72 HA -0.01 0.03 0.40 -0.75 4.32 3.98 1ynjA1 LYS 72 HB2 0.00 -0.02 0.08 -0.04 1.87 1.89 1ynjA1 LYS 72 HB3 0.01 0.04 0.10 -0.04 1.79 1.90 1ynjA1 LYS 72 HG2 -0.02 -0.09 -0.03 -0.04 1.46 1.28 1ynjA1 LYS 72 HG3 -0.03 0.01 -0.37 -0.04 1.46 1.04 1ynjA1 LYS 72 HD2 0.01 0.01 -0.03 -0.04 1.69 1.64 1ynjA1 LYS 72 HD3 0.03 -0.01 -0.02 -0.04 1.68 1.64 1ynjA1 LYS 72 HE2 -0.03 0.00 -0.07 -0.04 2.99 2.85 1ynjA1 LYS 72 HE3 0.02 0.02 -0.03 -0.04 2.99 2.95 1ynjA1 GLU 73 H -0.03 0.02 -0.22 -0.55 8.60 7.82 1ynjA1 GLU 73 HA -0.05 0.03 0.46 -0.75 4.29 3.97 1ynjA1 GLU 73 HB2 -0.06 0.08 -0.05 -0.04 2.09 2.02 1ynjA1 GLU 73 HB3 -0.09 -0.01 0.06 -0.04 1.99 1.91 1ynjA1 GLU 73 HG2 -0.05 -0.05 0.12 -0.04 2.34 2.32 1ynjA1 GLU 73 HG3 -0.07 0.01 0.11 -0.04 2.34 2.35 1ynjA1 ASP 74 H -0.04 0.01 0.19 -0.55 8.40 8.01 1ynjA1 ASP 74 HA -0.04 0.18 0.77 -0.75 4.63 4.79 1ynjA1 ASP 74 HB2 -0.02 0.30 0.33 -0.04 2.71 3.28 1ynjA1 ASP 74 HB3 -0.02 0.09 0.10 -0.04 2.70 2.83 1ynjA1 VAL 75 H -0.07 0.63 0.24 -0.55 8.24 8.48 1ynjA1 VAL 75 HA -0.08 0.06 0.15 -0.75 4.13 3.51 1ynjA1 VAL 75 HB -0.14 0.38 0.32 -0.04 2.12 2.64 1ynjA1 VAL 75 HG13 -0.11 0.00 -0.10 -0.04 0.97 0.72 1ynjA1 VAL 75 HG23 -0.12 0.03 -0.15 -0.04 0.95 0.67 1ynjA1 VAL 76 H -0.08 0.20 -0.02 -0.55 8.24 7.79 1ynjA1 VAL 76 HA -0.11 0.07 0.39 -0.75 4.13 3.73 1ynjA1 VAL 76 HB -0.03 -0.08 0.12 -0.04 2.12 2.09 1ynjA1 VAL 76 HG13 -0.02 0.02 -0.11 -0.04 0.97 0.81 1ynjA1 VAL 76 HG23 -0.11 0.04 -0.04 -0.04 0.95 0.81 1ynjA1 GLU 77 H -0.04 0.07 -0.10 -0.55 8.60 7.98 1ynjA1 GLU 77 HA -0.04 0.05 0.32 -0.75 4.29 3.86 1ynjA1 GLU 77 HB2 -0.04 -0.11 0.15 -0.04 2.09 2.05 1ynjA1 GLU 77 HB3 -0.06 0.06 -0.03 -0.04 1.99 1.91 1ynjA1 GLU 77 HG2 -0.03 -0.01 0.02 -0.04 2.34 2.28 1ynjA1 GLU 77 HG3 -0.03 0.02 0.03 -0.04 2.34 2.32 1ynjA1 ILE 78 H -0.06 0.52 -0.17 -0.55 8.25 8.00 1ynjA1 ILE 78 HA -0.05 0.11 0.54 -0.75 4.18 4.03 1ynjA1 ILE 78 HB -0.05 0.09 0.08 -0.04 1.89 1.96 1ynjA1 ILE 78 HG12 -0.04 0.18 0.06 -0.04 1.49 1.65 1ynjA1 ILE 78 HG13 -0.06 -0.14 0.04 -0.04 1.21 1.01 1ynjA1 ILE 78 HG23 -0.03 -0.01 -0.18 -0.04 0.93 0.66 1ynjA1 ILE 78 HD13 -0.05 -0.03 -0.23 -0.04 0.88 0.53 1ynjA1 ILE 79 H -0.05 0.57 -0.15 -0.55 8.25 8.07 1ynjA1 ILE 79 HA -0.02 0.00 0.42 -0.75 4.18 3.83 1ynjA1 ILE 79 HB -0.05 0.05 0.20 -0.04 1.89 2.05 1ynjA1 ILE 79 HG12 -0.04 -0.04 -0.06 -0.04 1.49 1.31 1ynjA1 ILE 79 HG13 -0.06 0.37 0.08 -0.04 1.21 1.55 1ynjA1 ILE 79 HG23 -0.02 -0.02 -0.09 -0.04 0.93 0.76 1ynjA1 ILE 79 HD13 -0.08 -0.03 -0.08 -0.04 0.88 0.66 1ynjA1 LEU 80 H -0.03 0.45 0.01 -0.55 8.37 8.25 1ynjA1 LEU 80 HA -0.01 0.01 0.37 -0.75 4.35 3.96 1ynjA1 LEU 80 HB2 -0.03 0.03 0.12 -0.04 1.64 1.72 1ynjA1 LEU 80 HB3 -0.02 0.01 -0.07 -0.04 1.64 1.52 1ynjA1 LEU 80 HG -0.01 0.01 0.02 -0.04 1.64 1.62 1ynjA1 LEU 80 HD13 -0.02 -0.00 -0.05 -0.04 0.93 0.82 1ynjA1 LEU 80 HD23 -0.02 -0.03 -0.04 -0.04 0.89 0.76 1ynjA1 ASN 81 H -0.02 0.34 -0.50 -0.55 8.53 7.81 1ynjA1 ASN 81 HA 0.01 -0.00 0.59 -0.75 4.76 4.60 1ynjA1 ASN 81 HB2 -0.01 0.23 0.29 -0.04 2.88 3.36 1ynjA1 ASN 81 HB3 0.03 0.03 0.14 -0.04 2.79 2.94 1ynjA1 ASN 81 HD21 -0.17 -0.18 -0.18 -0.04 7.03 6.46 1ynjA1 ASN 81 HD22 -0.08 0.08 -0.06 -0.04 7.74 7.63 1ynjA1 LEU 82 H 0.02 0.56 0.13 -0.55 8.37 8.53 1ynjA1 LEU 82 HA 0.07 -0.08 0.22 -0.75 4.35 3.80 1ynjA1 LEU 82 HB2 0.02 0.11 0.14 -0.04 1.64 1.87 1ynjA1 LEU 82 HB3 0.04 -0.04 -0.07 -0.04 1.64 1.53 1ynjA1 LEU 82 HG 0.07 -0.02 0.06 -0.04 1.64 1.71 1ynjA1 LEU 82 HD13 0.01 0.02 -0.18 -0.04 0.93 0.74 1ynjA1 LEU 82 HD23 0.14 -0.03 -0.07 -0.04 0.89 0.89 1ynjA1 LYS 83 H 0.00 0.48 -0.39 -0.55 8.42 7.96 1ynjA1 LYS 83 HA -0.01 0.01 0.40 -0.75 4.32 3.95 1ynjA1 LYS 83 HB2 -0.01 0.18 0.07 -0.04 1.87 2.08 1ynjA1 LYS 83 HB3 -0.01 -0.05 -0.01 -0.04 1.79 1.68 1ynjA1 LYS 83 HG2 -0.01 0.10 0.02 -0.04 1.46 1.53 1ynjA1 LYS 83 HG3 -0.01 0.10 -0.04 -0.04 1.46 1.47 1ynjA1 LYS 83 HD2 -0.01 -0.11 -0.06 -0.04 1.69 1.47 1ynjA1 LYS 83 HD3 -0.01 0.03 -0.00 -0.04 1.68 1.66 1ynjA1 LYS 83 HE2 0.02 0.09 -0.09 -0.04 2.99 2.97 1ynjA1 LYS 83 HE3 0.01 -0.13 -0.00 -0.04 2.99 2.82 1ynjA1 GLU 84 H 0.01 0.80 -0.04 -0.55 8.60 8.82 1ynjA1 GLU 84 HA 0.00 0.03 0.38 -0.75 4.29 3.95 1ynjA1 GLU 84 HB2 0.02 0.21 0.21 -0.04 2.09 2.48 1ynjA1 GLU 84 HB3 0.03 -0.11 -0.02 -0.04 1.99 1.85 1ynjA1 GLU 84 HG2 0.01 -0.03 0.06 -0.04 2.34 2.34 1ynjA1 GLU 84 HG3 0.00 0.01 0.04 -0.04 2.34 2.36 1ynjA1 LEU 85 H 0.02 0.27 -0.31 -0.55 8.37 7.81 1ynjA1 LEU 85 HA 0.03 -0.08 0.30 -0.75 4.35 3.84 1ynjA1 LEU 85 HB2 0.06 -0.07 0.03 -0.04 1.64 1.61 1ynjA1 LEU 85 HB3 0.01 0.25 0.09 -0.04 1.64 1.95 1ynjA1 LEU 85 HG -0.04 -0.09 -0.18 -0.04 1.64 1.28 1ynjA1 LEU 85 HD13 0.02 -0.01 -0.08 -0.04 0.93 0.81 1ynjA1 LEU 85 HD23 -0.13 -0.02 -0.23 -0.04 0.89 0.47 1ynjA1 VAL 86 H 0.01 0.01 0.14 -0.55 8.24 7.85 1ynjA1 VAL 86 HA -0.02 0.30 0.95 -0.75 4.13 4.60 1ynjA1 VAL 86 HB 0.00 0.21 0.04 -0.04 2.12 2.33 1ynjA1 VAL 86 HG13 0.04 0.01 0.06 -0.04 0.97 1.04 1ynjA1 VAL 86 HG23 -0.01 -0.06 -0.19 -0.04 0.95 0.65 1ynjA1 VAL 87 H -0.05 0.30 0.02 -0.55 8.24 7.95 1ynjA1 VAL 87 HA -0.00 0.10 0.86 -0.75 4.13 4.34 1ynjA1 VAL 87 HB 0.09 0.02 -0.14 -0.04 2.12 2.05 1ynjA1 VAL 87 HG13 -0.07 -0.00 -0.25 -0.04 0.97 0.61 1ynjA1 VAL 87 HG23 0.03 0.01 -0.15 -0.04 0.95 0.79 1ynjA1 ARG 88 H 0.03 0.63 0.28 -0.55 8.46 8.86 1ynjA1 ARG 88 HA -0.00 0.11 0.70 -0.75 4.34 4.39 1ynjA1 ARG 88 HB2 0.02 -0.01 0.11 -0.04 1.90 1.97 1ynjA1 ARG 88 HB3 0.05 -0.01 0.17 -0.04 1.80 1.96 1ynjA1 ARG 88 HG2 0.06 -0.11 -0.10 -0.04 1.67 1.47 1ynjA1 ARG 88 HG3 0.02 0.27 0.21 -0.04 1.67 2.13 1ynjA1 ARG 88 HD2 0.01 0.16 0.08 -0.04 3.22 3.44 1ynjA1 ARG 88 HD3 0.03 -0.04 -0.02 -0.04 3.22 3.15 1ynjA1 PHE 89 H 0.14 0.13 0.13 -0.55 8.34 8.19 1ynjA1 PHE 89 HA -0.01 0.17 0.48 -0.75 4.62 4.51 1ynjA1 PHE 89 HB2 -0.01 -0.00 0.06 -0.04 3.15 3.16 1ynjA1 PHE 89 HB3 -0.01 0.14 -0.10 -0.04 3.06 3.06 1ynjA1 PHE 89 HD2 -0.01 0.10 -0.32 -0.04 7.28 7.00 1ynjA1 PHE 89 HE2 -0.02 0.03 -0.33 -0.04 7.38 7.02 1ynjA1 PHE 89 HZ -0.00 0.08 -0.27 -0.04 7.32 7.08 1ynjA1 LEU 90 H 0.13 0.09 0.01 -0.55 8.37 8.05 1ynjA1 LEU 90 HA 0.05 -0.02 0.32 -0.75 4.35 3.95 1ynjA1 LEU 90 HB2 0.01 0.18 0.38 -0.04 1.64 2.18 1ynjA1 LEU 90 HB3 0.02 -0.05 0.01 -0.04 1.64 1.58 1ynjA1 LEU 90 HG 0.06 -0.12 -0.73 -0.04 1.64 0.82 1ynjA1 LEU 90 HD13 0.03 0.04 -0.41 -0.04 0.93 0.54 1ynjA1 LEU 90 HD23 0.03 -0.01 -0.10 -0.04 0.89 0.77 1ynjA1 ASP 91 H -0.02 0.26 0.13 -0.55 8.40 8.22 1ynjA1 ASP 91 HA -0.00 0.11 0.67 -0.75 4.63 4.66 1ynjA1 PRO 92 HA 0.05 0.24 0.63 -0.51 4.44 4.86 1ynjA1 PRO 92 HB2 0.02 0.03 0.02 -0.04 2.28 2.31 1ynjA1 PRO 92 HB3 0.02 0.05 0.06 -0.04 2.02 2.12 1ynjA1 PRO 92 HG2 0.01 0.00 0.01 -0.04 2.03 2.01 1ynjA1 PRO 92 HG3 0.01 0.05 0.07 -0.04 2.03 2.12 1ynjA1 PRO 92 HD2 0.00 -0.04 0.25 -0.04 3.68 3.85 1ynjA1 PRO 92 HD3 0.01 0.26 0.30 -0.04 3.65 4.18 1ynjA1 LYS 93 H -0.00 0.04 -0.08 -0.55 8.42 7.82 1ynjA1 LYS 93 HA -0.00 0.13 0.54 -0.75 4.32 4.23 1ynjA1 MET 94 H -0.04 -0.04 -0.47 -0.55 8.47 7.37 1ynjA1 MET 94 HA -0.13 -0.10 0.23 -0.75 4.52 3.77 1ynjA1 MET 94 HB2 -0.19 -0.13 0.03 -0.04 2.15 1.82 1ynjA1 MET 94 HB3 -0.13 0.24 -0.01 -0.04 2.03 2.10 1ynjA1 MET 94 HG2 -1.79 0.05 -0.15 -0.04 2.63 0.70 1ynjA1 MET 94 HG3 -0.62 -0.08 -0.26 -0.04 2.56 1.55 1ynjA1 MET 94 HE3 -0.19 -0.03 -0.10 -0.04 2.10 1.74 1ynjA1 ALA 95 H -0.04 -0.02 0.22 -0.55 8.40 8.01 1ynjA1 ALA 95 HA 0.10 0.23 0.91 -0.75 4.34 4.82 1ynjA1 ALA 95 HB3 0.01 0.00 0.13 -0.04 1.41 1.51 1ynjA1 SER 96 H -0.02 0.07 0.10 -0.55 8.46 8.06 1ynjA1 SER 96 HA 0.17 0.26 0.75 -0.75 4.49 4.92 1ynjA1 SER 96 HB2 0.06 0.08 0.03 -0.04 3.95 4.08 1ynjA1 SER 96 HB3 0.06 0.01 -0.13 -0.04 3.93 3.82 1ynjA1 THR 97 H 0.02 0.27 0.10 -0.55 8.28 8.12 1ynjA1 THR 97 HA -0.07 0.15 0.76 -0.75 4.39 4.47 1ynjA1 THR 97 HB -0.11 -0.03 0.09 -0.04 4.32 4.23 1ynjA1 THR 97 HG23 -0.43 0.03 -0.07 -0.04 1.22 0.71 1ynjA1 THR 98 H -0.01 0.24 0.03 -0.55 8.28 7.99 1ynjA1 THR 98 HA 0.03 0.03 0.20 -0.75 4.39 3.89 1ynjA1 THR 98 HB 0.02 -0.06 0.06 -0.04 4.32 4.31 1ynjA1 THR 98 HG23 0.03 0.02 -0.22 -0.04 1.22 1.02 1ynjA1 LEU 99 H 0.04 0.61 0.23 -0.55 8.37 8.69 1ynjA1 LEU 99 HA 0.06 0.09 0.73 -0.75 4.35 4.48 1ynjA1 LEU 99 HB2 0.03 0.07 0.12 -0.04 1.64 1.82 1ynjA1 LEU 99 HB3 0.07 -0.03 -0.01 -0.04 1.64 1.63 1ynjA1 LEU 99 HG -0.09 -0.01 -0.03 -0.04 1.64 1.46 1ynjA1 LEU 99 HD13 -0.70 0.00 -0.10 -0.04 0.93 0.09 1ynjA1 LEU 99 HD23 -0.04 0.02 -0.10 -0.04 0.89 0.73 1ynjA1 ILE 100 H 0.19 0.23 0.20 -0.55 8.25 8.32 1ynjA1 ILE 100 HA 0.00 0.40 1.04 -0.75 4.18 4.87 1ynjA1 ILE 100 HB 0.12 -0.04 0.14 -0.04 1.89 2.07 1ynjA1 ILE 100 HG12 0.14 -0.01 -0.05 -0.04 1.49 1.54 1ynjA1 ILE 100 HG13 0.06 0.14 -0.43 -0.04 1.21 0.93 1ynjA1 ILE 100 HG23 0.18 -0.00 -0.17 -0.04 0.93 0.90 1ynjA1 ILE 100 HD13 0.08 0.00 -0.08 -0.04 0.88 0.84 1ynjA1 LEU 101 H -0.16 0.48 0.24 -0.55 8.37 8.38 1ynjA1 LEU 101 HA -0.12 0.20 0.99 -0.75 4.35 4.67 1ynjA1 LEU 101 HB2 -0.82 0.11 -0.01 -0.04 1.64 0.88 1ynjA1 LEU 101 HB3 -0.88 -0.03 -0.01 -0.04 1.64 0.68 1ynjA1 LEU 101 HG -0.27 -0.16 -0.14 -0.04 1.64 1.03 1ynjA1 LEU 101 HD13 -0.21 0.03 -0.39 -0.04 0.93 0.32 1ynjA1 LEU 101 HD23 -0.54 0.00 -0.14 -0.04 0.89 0.17 1ynjA1 ARG 102 H -0.00 0.32 0.14 -0.55 8.46 8.36 1ynjA1 ARG 102 HA 0.09 -0.06 0.97 -0.75 4.34 4.59 1ynjA1 ARG 102 HB2 0.11 0.04 0.08 -0.04 1.90 2.09 1ynjA1 ARG 102 HB3 0.06 0.05 -0.00 -0.04 1.80 1.86 1ynjA1 ARG 102 HG2 0.17 -0.09 0.15 -0.04 1.67 1.86 1ynjA1 ARG 102 HG3 0.49 0.03 0.01 -0.04 1.67 2.17 1ynjA1 ARG 102 HD2 0.04 0.02 -0.01 -0.04 3.22 3.23 1ynjA1 ARG 102 HD3 0.01 -0.01 0.01 -0.04 3.22 3.18 1ynjA1 ALA 103 H 0.02 -0.03 0.15 -0.55 8.40 7.99 1ynjA1 ALA 103 HA -0.01 0.24 0.85 -0.75 4.34 4.67 1ynjA1 ALA 103 HB3 -0.03 0.02 -0.12 -0.04 1.41 1.24 1ynjA1 GLU 104 H -0.00 0.30 0.16 -0.55 8.60 8.51 1ynjA1 GLU 104 HA 0.01 0.35 0.84 -0.75 4.29 4.74 1ynjA1 GLU 104 HB2 0.01 -0.07 -0.31 -0.04 2.09 1.68 1ynjA1 GLU 104 HB3 0.01 -0.01 -0.11 -0.04 1.99 1.84 1ynjA1 GLU 104 HG2 0.01 -0.07 0.08 -0.04 2.34 2.31 1ynjA1 GLU 104 HG3 0.01 0.06 0.15 -0.04 2.34 2.52 1ynjA1 GLY 105 H 0.00 0.12 0.18 -0.55 8.43 8.19 1ynjA1 GLY 105 HA2 0.00 -0.23 0.39 -0.51 4.01 3.66 1ynjA1 GLY 105 HA3 0.00 0.05 0.23 -0.51 4.01 3.79 1ynjA1 PRO 106 HA 0.01 0.29 0.39 -0.51 4.44 4.62 1ynjA1 PRO 106 HB2 0.00 0.03 0.25 -0.04 2.28 2.51 1ynjA1 PRO 106 HB3 0.00 -0.01 0.13 -0.04 2.02 2.11 1ynjA1 PRO 106 HG2 0.00 0.05 0.12 -0.04 2.03 2.17 1ynjA1 PRO 106 HG3 0.00 -0.09 0.10 -0.04 2.03 2.00 1ynjA1 PRO 106 HD2 0.00 0.15 0.15 -0.04 3.68 3.94 1ynjA1 PRO 106 HD3 0.00 -0.03 0.22 -0.04 3.65 3.80 1ynjA1 LYS 107 H 0.01 0.51 0.42 -0.55 8.42 8.80 1ynjA1 LYS 107 HA -0.00 0.06 0.77 -0.75 4.32 4.39 1ynjA1 LYS 107 HB2 -0.00 0.03 -0.08 -0.04 1.87 1.77 1ynjA1 LYS 107 HB3 -0.00 0.20 0.04 -0.04 1.79 1.99 1ynjA1 LYS 107 HG2 -0.01 -0.12 -0.42 -0.04 1.46 0.87 1ynjA1 LYS 107 HG3 -0.01 0.06 -0.31 -0.04 1.46 1.16 1ynjA1 LYS 107 HD2 -0.01 0.01 -0.04 -0.04 1.69 1.62 1ynjA1 LYS 107 HD3 -0.00 0.03 -0.02 -0.04 1.68 1.64 1ynjA1 LYS 107 HE2 -0.02 -0.10 -0.04 -0.04 2.99 2.79 1ynjA1 LYS 107 HE3 -0.01 0.06 0.03 -0.04 2.99 3.03 1ynjA1 GLU 108 H -0.01 0.18 0.10 -0.55 8.60 8.33 1ynjA1 GLU 108 HA 0.02 0.04 0.92 -0.75 4.29 4.52 1ynjA1 GLU 108 HB2 -0.05 0.01 0.11 -0.04 2.09 2.12 1ynjA1 GLU 108 HB3 -0.07 0.02 0.13 -0.04 1.99 2.03 1ynjA1 GLU 108 HG2 -0.25 0.05 -0.20 -0.04 2.34 1.89 1ynjA1 GLU 108 HG3 -0.09 -0.06 0.03 -0.04 2.34 2.18 1ynjA1 VAL 109 H 0.04 0.50 0.05 -0.55 8.24 8.27 1ynjA1 VAL 109 HA -0.01 0.11 0.53 -0.75 4.13 4.00 1ynjA1 VAL 109 HB 0.01 -0.18 0.08 -0.04 2.12 1.98 1ynjA1 VAL 109 HG13 -0.09 0.00 -0.14 -0.04 0.97 0.70 1ynjA1 VAL 109 HG23 -0.01 0.08 0.01 -0.04 0.95 0.99 1ynjA1 ARG 110 H 0.00 0.14 -0.04 -0.55 8.46 8.01 1ynjA1 ARG 110 HA 0.06 0.16 0.77 -0.75 4.34 4.57 1ynjA1 ARG 110 HB2 0.01 0.10 -0.34 -0.04 1.90 1.63 1ynjA1 ARG 110 HB3 -0.04 -0.03 -0.54 -0.04 1.80 1.15 1ynjA1 ARG 110 HG2 0.02 -0.10 0.15 -0.04 1.67 1.70 1ynjA1 ARG 110 HG3 -0.01 -0.05 -0.03 -0.04 1.67 1.54 1ynjA1 ARG 110 HD2 -0.03 -0.03 -0.04 -0.04 3.22 3.07 1ynjA1 ARG 110 HD3 -0.01 0.10 0.03 -0.04 3.22 3.29 1ynjA1 ALA 111 H 0.11 0.11 -0.06 -0.55 8.40 8.01 1ynjA1 ALA 111 HA 0.45 -0.00 0.34 -0.75 4.34 4.37 1ynjA1 ALA 111 HB3 0.14 0.09 0.00 -0.04 1.41 1.60 1ynjA1 GLY 112 H 0.11 0.28 0.52 -0.55 8.43 8.79 1ynjA1 GLY 112 HA2 0.12 0.03 0.46 -0.51 4.01 4.10 1ynjA1 GLY 112 HA3 0.08 -0.03 0.46 -0.51 4.01 4.01 1ynjA1 ASP 113 H 0.07 0.04 -1.06 -0.55 8.40 6.91 1ynjA1 ASP 113 HA 0.03 0.15 0.64 -0.75 4.63 4.70 1ynjA1 ASP 113 HB2 -0.01 -0.36 -0.08 -0.04 2.71 2.22 1ynjA1 ASP 113 HB3 -0.06 0.01 0.03 -0.04 2.70 2.64 1ynjA1 PHE 114 H 0.25 0.43 -0.27 -0.55 8.34 8.19 1ynjA1 PHE 114 HA 0.02 -0.06 0.51 -0.75 4.62 4.33 1ynjA1 PHE 114 HB2 0.03 0.08 -0.00 -0.04 3.15 3.21 1ynjA1 PHE 114 HB3 0.02 0.10 -0.12 -0.04 3.06 3.03 1ynjA1 PHE 114 HD2 0.02 0.10 -0.04 -0.04 7.28 7.31 1ynjA1 PHE 114 HE2 0.00 -0.03 -0.16 -0.04 7.38 7.15 1ynjA1 PHE 114 HZ -0.00 0.00 -0.10 -0.04 7.32 7.18 1ynjA1 THR 115 H 0.28 0.24 0.22 -0.55 8.28 8.47 1ynjA1 THR 115 HA 0.09 0.14 0.78 -0.75 4.39 4.64 1ynjA1 THR 115 HB 0.14 -0.05 0.31 -0.04 4.32 4.67 1ynjA1 THR 115 HG23 0.07 0.02 -0.00 -0.04 1.22 1.27 1ynjA1 PRO 116 HA 0.05 0.07 0.61 -0.51 4.44 4.66 1ynjA1 PRO 116 HB2 0.03 0.01 -0.01 -0.04 2.28 2.27 1ynjA1 PRO 116 HB3 0.04 0.04 0.13 -0.04 2.02 2.19 1ynjA1 PRO 116 HG2 0.04 -0.02 0.12 -0.04 2.03 2.12 1ynjA1 PRO 116 HG3 0.04 0.03 0.11 -0.04 2.03 2.17 1ynjA1 PRO 116 HD2 0.06 0.02 0.31 -0.04 3.68 4.03 1ynjA1 PRO 116 HD3 0.07 0.32 0.25 -0.04 3.65 4.25 1ynjA1 SER 117 H 0.02 0.33 0.24 -0.55 8.46 8.50 1ynjA1 SER 117 HA 0.01 0.17 0.83 -0.75 4.49 4.74 1ynjA1 SER 117 HB2 -0.02 -0.09 -0.12 -0.04 3.95 3.68 1ynjA1 SER 117 HB3 -0.00 0.02 0.06 -0.04 3.93 3.97 1ynjA1 ALA 118 H -0.01 0.16 0.13 -0.55 8.40 8.13 1ynjA1 ALA 118 HA -0.00 0.07 0.22 -0.75 4.34 3.86 1ynjA1 ALA 118 HB3 -0.02 0.01 0.10 -0.04 1.41 1.46 1ynjA1 ASP 119 H -0.05 0.02 -0.34 -0.55 8.40 7.49 1ynjA1 ASP 119 HA -0.02 0.18 0.94 -0.75 4.63 4.98 1ynjA1 ASP 119 HB2 -0.14 0.06 0.26 -0.04 2.71 2.85 1ynjA1 ASP 119 HB3 -0.06 -0.15 0.21 -0.04 2.70 2.67 1ynjA1 VAL 120 H -0.00 0.43 -0.08 -0.55 8.24 8.04 1ynjA1 VAL 120 HA 0.06 0.36 0.92 -0.75 4.13 4.71 1ynjA1 VAL 120 HB -0.01 -0.11 -0.01 -0.04 2.12 1.94 1ynjA1 VAL 120 HG13 0.01 -0.02 -0.24 -0.04 0.97 0.67 1ynjA1 VAL 120 HG23 -0.08 -0.02 -0.25 -0.04 0.95 0.56 1ynjA1 GLU 121 H 0.08 0.75 0.16 -0.55 8.60 9.04 1ynjA1 GLU 121 HA 0.03 0.14 0.92 -0.75 4.29 4.62 1ynjA1 GLU 121 HB2 0.04 -0.01 -0.11 -0.04 2.09 1.97 1ynjA1 GLU 121 HB3 0.04 -0.06 0.09 -0.04 1.99 2.02 1ynjA1 GLU 121 HG2 0.03 0.05 -0.00 -0.04 2.34 2.38 1ynjA1 GLU 121 HG3 0.03 -0.01 -0.04 -0.04 2.34 2.28 1ynjA1 ILE 122 H 0.02 0.18 0.04 -0.55 8.25 7.93 1ynjA1 ILE 122 HA -0.01 0.09 0.62 -0.75 4.18 4.13 1ynjA1 ILE 122 HB 0.03 0.03 0.10 -0.04 1.89 2.00 1ynjA1 ILE 122 HG12 -0.09 -0.01 -0.16 -0.04 1.49 1.19 1ynjA1 ILE 122 HG13 -0.11 0.02 -0.10 -0.04 1.21 0.97 1ynjA1 ILE 122 HG23 0.05 -0.02 -0.26 -0.04 0.93 0.65 1ynjA1 ILE 122 HD13 -0.15 -0.00 -0.15 -0.04 0.88 0.54 1ynjA1 MET 123 H 0.02 0.63 0.38 -0.55 8.47 8.95 1ynjA1 MET 123 HA 0.06 0.10 0.33 -0.75 4.52 4.25 1ynjA1 MET 123 HB2 0.03 0.13 0.06 -0.04 2.15 2.32 1ynjA1 MET 123 HB3 0.05 -0.11 -0.08 -0.04 2.03 1.85 1ynjA1 MET 123 HG2 0.01 0.03 0.01 -0.04 2.63 2.64 1ynjA1 MET 123 HG3 -0.01 -0.05 -0.30 -0.04 2.56 2.16 1ynjA1 MET 123 HE3 0.05 -0.04 -0.06 -0.04 2.10 2.01 1ynjA1 ASN 124 H 0.05 0.01 -0.16 -0.55 8.53 7.88 1ynjA1 ASN 124 HA 0.07 0.23 0.90 -0.75 4.76 5.20 1ynjA1 ASN 124 HB2 0.06 -0.00 0.09 -0.04 2.88 3.00 1ynjA1 ASN 124 HB3 0.09 -0.00 -0.07 -0.04 2.79 2.76 1ynjA1 ASN 124 HD21 0.04 0.04 -0.21 -0.04 7.03 6.86 1ynjA1 ASN 124 HD22 0.05 -0.02 -0.06 -0.04 7.74 7.67 1ynjA1 PRO 125 HA 0.07 -0.01 0.51 -0.51 4.44 4.50 1ynjA1 PRO 125 HB2 0.05 -0.04 0.10 -0.04 2.28 2.35 1ynjA1 PRO 125 HB3 0.06 0.00 0.15 -0.04 2.02 2.20 1ynjA1 PRO 125 HG2 0.04 0.00 -0.08 -0.04 2.03 1.96 1ynjA1 PRO 125 HG3 0.05 0.09 0.01 -0.04 2.03 2.14 1ynjA1 PRO 125 HD2 0.06 0.22 -0.31 -0.04 3.68 3.61 1ynjA1 PRO 125 HD3 0.05 0.28 -0.44 -0.04 3.65 3.50 1ynjA1 ASP 126 H 0.04 0.05 0.18 -0.55 8.40 8.13 1ynjA1 ASP 126 HA 0.01 -0.01 0.27 -0.75 4.63 4.14 1ynjA1 ASP 126 HB2 0.03 0.27 0.21 -0.04 2.71 3.17 1ynjA1 ASP 126 HB3 0.01 -0.15 0.17 -0.04 2.70 2.69 1ynjA1 LEU 127 H 0.03 0.04 -0.06 -0.55 8.37 7.83 1ynjA1 LEU 127 HA 0.06 -0.08 0.34 -0.75 4.35 3.92 1ynjA1 LEU 127 HB2 0.05 -0.01 -0.05 -0.04 1.64 1.59 1ynjA1 LEU 127 HB3 0.07 0.33 -0.29 -0.04 1.64 1.70 1ynjA1 LEU 127 HG 0.09 0.01 -0.38 -0.04 1.64 1.32 1ynjA1 LEU 127 HD13 0.06 -0.01 -0.09 -0.04 0.93 0.84 1ynjA1 LEU 127 HD23 0.08 -0.03 -0.11 -0.04 0.89 0.79 1ynjA1 HIS 128 H 0.14 0.07 0.06 -0.55 8.41 8.14 1ynjA1 HIS 128 HA 0.01 0.05 0.31 -0.75 4.63 4.25 1ynjA1 HIS 128 HB2 0.01 -0.02 0.09 -0.04 3.26 3.30 1ynjA1 HIS 128 HB3 0.01 0.05 -0.03 -0.04 3.20 3.19 1ynjA1 HIS 128 HD2 0.00 -0.12 0.04 -0.04 6.97 6.84 1ynjA1 HIS 128 HE1 -0.00 0.02 -0.02 -0.04 7.75 7.71 1ynjA1 ILE 129 H 0.31 0.36 0.25 -0.55 8.25 8.62 1ynjA1 ILE 129 HA 0.05 0.21 0.71 -0.75 4.18 4.40 1ynjA1 ILE 129 HB 0.04 -0.06 -0.18 -0.04 1.89 1.64 1ynjA1 ILE 129 HG12 0.11 0.18 -0.46 -0.04 1.49 1.28 1ynjA1 ILE 129 HG13 0.11 -0.21 -0.06 -0.04 1.21 1.01 1ynjA1 ILE 129 HG23 -0.01 0.01 -0.15 -0.04 0.93 0.74 1ynjA1 ILE 129 HD13 0.13 0.05 -0.04 -0.04 0.88 0.98 1ynjA1 ALA 130 H 0.15 0.33 0.11 -0.55 8.40 8.44 1ynjA1 ALA 130 HA -0.05 0.00 0.38 -0.75 4.34 3.92 1ynjA1 ALA 130 HB3 -0.02 0.06 -0.03 -0.04 1.41 1.38 1ynjA1 THR 131 H 0.08 0.10 0.09 -0.55 8.28 8.01 1ynjA1 THR 131 HA 0.13 0.05 0.76 -0.75 4.39 4.58 1ynjA1 THR 131 HB 0.12 -0.06 0.18 -0.04 4.32 4.51 1ynjA1 THR 131 HG23 0.05 0.00 -0.17 -0.04 1.22 1.06 1ynjA1 LEU 132 H 0.03 0.57 0.49 -0.55 8.37 8.92 1ynjA1 LEU 132 HA 0.01 0.20 1.14 -0.75 4.35 4.95 1ynjA1 LEU 132 HB2 0.01 0.03 0.31 -0.04 1.64 1.95 1ynjA1 LEU 132 HB3 0.01 0.08 0.11 -0.04 1.64 1.79 1ynjA1 LEU 132 HG 0.01 0.02 0.04 -0.04 1.64 1.67 1ynjA1 LEU 132 HD13 -0.00 -0.03 -0.21 -0.04 0.93 0.64 1ynjA1 LEU 132 HD23 0.00 -0.01 -0.30 -0.04 0.89 0.54 1ynjA1 GLU 133 H 0.01 0.43 0.12 -0.55 8.60 8.61 1ynjA1 GLU 133 HA 0.01 0.07 0.64 -0.75 4.29 4.26 1ynjA1 GLU 133 HB2 0.01 -0.01 -0.00 -0.04 2.09 2.04 1ynjA1 GLU 133 HB3 0.01 -0.03 -0.04 -0.04 1.99 1.88 1ynjA1 GLU 133 HG2 0.00 0.16 -0.18 -0.04 2.34 2.28 1ynjA1 GLU 133 HG3 0.00 -0.04 0.00 -0.04 2.34 2.26 1ynjA1 GLU 134 H 0.00 0.09 0.11 -0.55 8.60 8.26 1ynjA1 GLU 134 HA 0.00 -0.05 0.42 -0.75 4.29 3.91 1ynjA1 GLU 134 HB2 0.00 0.02 0.15 -0.04 2.09 2.22 1ynjA1 GLU 134 HB3 0.00 -0.02 0.18 -0.04 1.99 2.11 1ynjA1 GLU 134 HG2 0.00 0.06 -0.34 -0.04 2.34 2.02 1ynjA1 GLU 134 HG3 0.00 0.01 -0.01 -0.04 2.34 2.30 1ynjA1 GLY 135 H 0.00 0.00 0.24 -0.55 8.43 8.13 1ynjA1 GLY 135 HA2 0.00 -0.04 0.30 -0.51 4.01 3.77 1ynjA1 GLY 135 HA3 0.00 0.10 0.49 -0.51 4.01 4.10 1ynjA1 GLY 136 H 0.00 0.09 0.11 -0.55 8.43 8.08 1ynjA1 GLY 136 HA2 0.00 0.23 0.92 -0.51 4.01 4.66 1ynjA1 GLY 136 HA3 0.00 0.22 0.35 -0.51 4.01 4.08 1ynjA1 LYS 137 H 0.01 0.17 0.09 -0.55 8.42 8.14 1ynjA1 LYS 137 HA 0.01 0.23 0.83 -0.75 4.32 4.64 1ynjA1 LYS 137 HB2 0.02 0.03 0.12 -0.04 1.87 2.00 1ynjA1 LYS 137 HB3 0.03 -0.16 0.20 -0.04 1.79 1.83 1ynjA1 LYS 137 HG2 0.02 -0.01 0.09 -0.04 1.46 1.52 1ynjA1 LYS 137 HG3 0.01 -0.00 0.06 -0.04 1.46 1.49 1ynjA1 LYS 137 HD2 0.01 -0.02 -0.05 -0.04 1.69 1.59 1ynjA1 LYS 137 HD3 0.01 0.03 0.01 -0.04 1.68 1.69 1ynjA1 LYS 137 HE2 0.01 0.00 -0.01 -0.04 2.99 2.95 1ynjA1 LYS 137 HE3 0.01 0.01 0.01 -0.04 2.99 2.97 1ynjA1 LEU 138 H 0.05 0.07 0.09 -0.55 8.37 8.03 1ynjA1 LEU 138 HA 0.01 0.04 0.14 -0.75 4.35 3.79 1ynjA1 LEU 138 HB2 -0.01 0.24 -0.19 -0.04 1.64 1.64 1ynjA1 LEU 138 HB3 -0.02 -0.14 0.04 -0.04 1.64 1.47 1ynjA1 LEU 138 HG -0.06 -0.04 -0.15 -0.04 1.64 1.35 1ynjA1 LEU 138 HD13 -0.03 -0.00 -0.09 -0.04 0.93 0.76 1ynjA1 LEU 138 HD23 -0.03 0.02 -0.09 -0.04 0.89 0.74 1ynjA1 TYR 139 H 0.11 -0.07 0.26 -0.55 8.29 8.03 1ynjA1 TYR 139 HA -0.00 0.28 0.67 -0.75 4.56 4.75 1ynjA1 TYR 139 HB2 0.02 -0.07 0.14 -0.04 3.06 3.11 1ynjA1 TYR 139 HB3 0.06 -0.00 0.15 -0.04 2.98 3.14 1ynjA1 TYR 139 HD2 0.10 -0.05 -0.07 -0.04 7.15 7.09 1ynjA1 TYR 139 HE2 0.01 -0.01 -0.13 -0.04 6.85 6.68 1ynjA1 MET 140 H -0.29 0.55 0.30 -0.55 8.47 8.49 1ynjA1 MET 140 HA -0.17 0.52 1.11 -0.75 4.52 5.23 1ynjA1 MET 140 HB2 -0.18 -0.08 0.08 -0.04 2.15 1.93 1ynjA1 MET 140 HB3 -0.08 -0.08 -0.10 -0.04 2.03 1.73 1ynjA1 MET 140 HG2 -0.03 -0.01 -0.12 -0.04 2.63 2.42 1ynjA1 MET 140 HG3 -0.08 0.12 -0.03 -0.04 2.56 2.52 1ynjA1 MET 140 HE3 -0.11 -0.00 -0.20 -0.04 2.10 1.74 1ynjA1 GLU 141 H -0.03 0.65 0.32 -0.55 8.60 9.00 1ynjA1 GLU 141 HA -0.07 0.30 0.89 -0.75 4.29 4.66 1ynjA1 GLU 141 HB2 0.10 -0.01 0.22 -0.04 2.09 2.36 1ynjA1 GLU 141 HB3 0.03 0.01 0.06 -0.04 1.99 2.05 1ynjA1 GLU 141 HG2 0.01 0.03 0.00 -0.04 2.34 2.34 1ynjA1 GLU 141 HG3 -0.26 -0.03 -0.23 -0.04 2.34 1.78 1ynjA1 VAL 142 H 0.10 0.45 0.02 -0.55 8.24 8.26 1ynjA1 VAL 142 HA 0.06 0.31 1.08 -0.75 4.13 4.83 1ynjA1 VAL 142 HB 0.11 0.01 -0.04 -0.04 2.12 2.16 1ynjA1 VAL 142 HG13 0.38 -0.03 -0.09 -0.04 0.97 1.18 1ynjA1 VAL 142 HG23 0.07 -0.01 -0.22 -0.04 0.95 0.75 1ynjA1 ARG 143 H 0.05 0.75 0.39 -0.55 8.46 9.10 1ynjA1 ARG 143 HA 0.05 0.04 0.54 -0.75 4.34 4.20 1ynjA1 ARG 143 HB2 0.04 0.05 -0.01 -0.04 1.90 1.94 1ynjA1 ARG 143 HB3 0.04 -0.12 0.18 -0.04 1.80 1.85 1ynjA1 ARG 143 HG2 0.05 0.09 -0.18 -0.04 1.67 1.59 1ynjA1 ARG 143 HG3 0.03 0.06 -0.04 -0.04 1.67 1.68 1ynjA1 ARG 143 HD2 0.01 -0.04 -0.10 -0.04 3.22 3.05 1ynjA1 ARG 143 HD3 0.01 -0.11 -0.16 -0.04 3.22 2.92 1ynjA1 VAL 144 H 0.08 0.16 0.03 -0.55 8.24 7.96 1ynjA1 VAL 144 HA 0.08 0.34 0.99 -0.75 4.13 4.78 1ynjA1 VAL 144 HB 0.13 0.11 -0.17 -0.04 2.12 2.15 1ynjA1 VAL 144 HG13 0.02 -0.01 -0.29 -0.04 0.97 0.65 1ynjA1 VAL 144 HG23 0.27 -0.05 -0.02 -0.04 0.95 1.11 1ynjA1 ASP 145 H 0.14 0.57 0.27 -0.55 8.40 8.83 1ynjA1 ASP 145 HA 0.14 0.16 0.94 -0.75 4.63 5.11 1ynjA1 ASP 145 HB2 0.14 0.01 0.02 -0.04 2.71 2.83 1ynjA1 ASP 145 HB3 0.05 0.08 -0.08 -0.04 2.70 2.71 1ynjA1 ARG 146 H 0.06 0.40 0.29 -0.55 8.46 8.66 1ynjA1 ARG 146 HA -0.19 0.17 1.13 -0.75 4.34 4.69 1ynjA1 GLY 147 H -0.92 0.23 0.11 -0.55 8.43 7.31 1ynjA1 GLY 147 HA2 -0.56 0.19 0.77 -0.51 4.01 3.90 1ynjA1 GLY 147 HA3 -1.99 -0.02 0.26 -0.51 4.01 1.74 1ynjA1 VAL 148 H -0.33 0.22 0.09 -0.55 8.24 7.67 1ynjA1 VAL 148 HA -0.05 0.07 0.59 -0.75 4.13 3.98 1ynjA1 VAL 148 HB -0.01 -0.03 -0.01 -0.04 2.12 2.03 1ynjA1 VAL 148 HG13 0.02 0.05 -0.18 -0.04 0.97 0.82 1ynjA1 VAL 148 HG23 -0.09 0.01 -0.19 -0.04 0.95 0.64 1ynjA1 GLY 149 H 0.17 0.13 0.05 -0.55 8.43 8.22 1ynjA1 GLY 149 HA2 0.15 0.11 0.37 -0.51 4.01 4.13 1ynjA1 GLY 149 HA3 0.15 0.11 0.49 -0.51 4.01 4.24 1ynjA1 TYR 150 H 0.21 0.18 0.18 -0.55 8.29 8.31 1ynjA1 TYR 150 HA -0.02 0.43 1.08 -0.75 4.56 5.29 1ynjA1 TYR 150 HB2 -0.01 0.01 0.03 -0.04 3.06 3.05 1ynjA1 TYR 150 HB3 0.02 -0.03 0.19 -0.04 2.98 3.11 1ynjA1 TYR 150 HD2 -0.03 0.06 -0.07 -0.04 7.15 7.07 1ynjA1 TYR 150 HE2 -0.03 -0.04 -0.08 -0.04 6.85 6.67 1ynjA1 VAL 151 H -0.12 0.47 0.23 -0.55 8.24 8.27 1ynjA1 VAL 151 HA -0.23 0.23 1.11 -0.75 4.13 4.48 1ynjA1 VAL 151 HB 0.17 -0.02 0.16 -0.04 2.12 2.39 1ynjA1 VAL 151 HG13 0.06 0.02 -0.07 -0.04 0.97 0.94 1ynjA1 VAL 151 HG23 0.18 0.02 -0.12 -0.04 0.95 0.99 1ynjA1 PRO 152 HA -0.32 0.02 0.42 -0.51 4.44 4.05 1ynjA1 PRO 152 HB2 -0.18 -0.09 0.02 -0.04 2.28 1.98 1ynjA1 PRO 152 HB3 -0.14 0.02 0.10 -0.04 2.02 1.95 1ynjA1 PRO 152 HG2 -0.18 0.06 0.09 -0.04 2.03 1.96 1ynjA1 PRO 152 HG3 -0.58 0.08 0.06 -0.04 2.03 1.55 1ynjA1 PRO 152 HD2 -0.23 0.07 0.24 -0.04 3.68 3.72 1ynjA1 PRO 152 HD3 -0.55 0.51 0.30 -0.04 3.65 3.86 1ynjA1 ALA 153 H -0.16 0.12 0.15 -0.55 8.40 7.96 1ynjA1 ALA 153 HA -0.70 0.22 0.23 -0.75 4.34 3.34 1ynjA1 ALA 153 HB3 -0.12 -0.01 -0.23 -0.04 1.41 1.02 1ynjA1 GLU 154 H -0.13 0.04 -0.25 -0.55 8.60 7.70 1ynjA1 GLU 154 HA -0.07 0.08 0.36 -0.75 4.29 3.89 1ynjA1 GLU 154 HB2 -0.06 0.01 -0.07 -0.04 2.09 1.93 1ynjA1 GLU 154 HB3 -0.04 0.05 0.04 -0.04 1.99 2.00 1ynjA1 GLU 154 HG2 -0.01 0.03 0.01 -0.04 2.34 2.32 1ynjA1 GLU 154 HG3 -0.03 -0.02 -0.01 -0.04 2.34 2.24 1ynjA1 ARG 155 H -0.20 0.31 -0.58 -0.55 8.46 7.44 1ynjA1 ARG 155 HA -0.05 0.11 0.61 -0.75 4.34 4.26 1ynjA1 ARG 155 HB2 -0.09 -0.10 0.04 -0.04 1.90 1.70 1ynjA1 ARG 155 HB3 -0.08 0.09 0.03 -0.04 1.80 1.80 1ynjA1 ARG 155 HG2 -0.00 0.04 -0.02 -0.04 1.67 1.64 1ynjA1 ARG 155 HG3 -0.02 -0.05 0.02 -0.04 1.67 1.58 1ynjA1 ARG 155 HD2 -0.01 0.02 -0.01 -0.04 3.22 3.18 1ynjA1 ARG 155 HD3 0.01 0.00 -0.03 -0.04 3.22 3.16 1ynjA1 HIS 156 H -0.34 0.17 -0.05 -0.55 8.41 7.65 1ynjA1 HIS 156 HA 0.01 0.17 0.69 -0.75 4.63 4.74 1ynjA1 HIS 156 HB2 0.03 0.02 0.04 -0.04 3.26 3.31 1ynjA1 HIS 156 HB3 0.02 -0.05 -0.01 -0.04 3.20 3.11 1ynjA1 HIS 156 HD2 0.00 -0.04 -0.04 -0.04 6.97 6.85 1ynjA1 HIS 156 HE1 -0.00 -0.06 0.04 -0.04 7.75 7.67 1ynjA1 GLY 157 H -0.04 0.21 -0.00 -0.55 8.43 8.05 1ynjA1 GLY 157 HA2 0.09 -0.04 0.36 -0.51 4.01 3.90 1ynjA1 GLY 157 HA3 0.08 0.07 0.37 -0.51 4.01 4.03 1ynjA1 ILE 158 H 0.08 0.13 0.11 -0.55 8.25 8.03 1ynjA1 ILE 158 HA 0.06 0.19 0.73 -0.75 4.18 4.41 1ynjA1 ILE 158 HB 0.09 -0.05 -0.08 -0.04 1.89 1.81 1ynjA1 ILE 158 HG12 0.13 -0.03 -0.50 -0.04 1.49 1.05 1ynjA1 ILE 158 HG13 0.01 -0.04 -0.28 -0.04 1.21 0.85 1ynjA1 ILE 158 HG23 0.05 -0.01 -0.26 -0.04 0.93 0.67 1ynjA1 ILE 158 HD13 -0.06 0.11 0.07 -0.04 0.88 0.96 1ynjA1 LYS 159 H 0.04 0.22 -0.00 -0.55 8.42 8.12 1ynjA1 LYS 159 HA 0.04 0.29 0.81 -0.75 4.32 4.71 1ynjA1 LYS 159 HB2 0.03 0.02 0.12 -0.04 1.87 2.00 1ynjA1 LYS 159 HB3 0.03 -0.03 0.16 -0.04 1.79 1.91 1ynjA1 LYS 159 HG2 0.04 0.03 -0.25 -0.04 1.46 1.24 1ynjA1 LYS 159 HG3 0.03 0.04 -0.10 -0.04 1.46 1.39 1ynjA1 LYS 159 HD2 0.03 -0.02 -0.02 -0.04 1.69 1.64 1ynjA1 LYS 159 HD3 0.03 -0.00 -0.04 -0.04 1.68 1.62 1ynjA1 LYS 159 HE2 0.02 0.01 -0.01 -0.04 2.99 2.96 1ynjA1 LYS 159 HE3 0.02 0.02 0.01 -0.04 2.99 2.99 1ynjA1 ASP 160 H 0.05 0.14 -0.38 -0.55 8.40 7.66 1ynjA1 ASP 160 HA 0.02 0.10 0.80 -0.75 4.63 4.80 1ynjA1 ASP 160 HB2 0.05 0.00 0.01 -0.04 2.71 2.73 1ynjA1 ASP 160 HB3 0.04 0.03 0.05 -0.04 2.70 2.78 1ynjA1 ARG 161 H 0.02 0.25 -0.26 -0.55 8.46 7.92 1ynjA1 ARG 161 HA 0.03 -0.02 0.22 -0.75 4.34 3.81 1ynjA1 ARG 161 HB2 0.03 -0.13 0.18 -0.04 1.90 1.94 1ynjA1 ARG 161 HB3 -0.01 -0.05 -0.03 -0.04 1.80 1.66 1ynjA1 ARG 161 HG2 -0.00 0.17 0.03 -0.04 1.67 1.82 1ynjA1 ARG 161 HG3 0.14 0.23 -0.06 -0.04 1.67 1.94 1ynjA1 ARG 161 HD2 0.10 0.13 0.05 -0.04 3.22 3.45 1ynjA1 ARG 161 HD3 -0.06 -0.13 0.03 -0.04 3.22 3.02 1ynjA1 ILE 162 H 0.08 0.08 0.11 -0.55 8.25 7.97 1ynjA1 ILE 162 HA 0.07 0.17 0.85 -0.75 4.18 4.51 1ynjA1 ILE 162 HB 0.07 0.05 0.03 -0.04 1.89 2.00 1ynjA1 ILE 162 HG12 0.04 0.04 -0.09 -0.04 1.49 1.44 1ynjA1 ILE 162 HG13 0.05 -0.09 0.02 -0.04 1.21 1.15 1ynjA1 ILE 162 HG23 0.05 -0.06 0.13 -0.04 0.93 1.01 1ynjA1 ILE 162 HD13 0.04 0.01 0.01 -0.04 0.88 0.89 1ynjA1 ASN 163 H 0.07 0.06 0.19 -0.55 8.53 8.31 1ynjA1 ASN 163 HA 0.04 0.11 0.41 -0.75 4.76 4.56 1ynjA1 ASN 163 HB2 -0.07 0.12 0.44 -0.04 2.88 3.33 1ynjA1 ASN 163 HB3 -0.02 -0.04 0.41 -0.04 2.79 3.10 1ynjA1 ASN 163 HD21 0.08 -0.04 -0.06 -0.04 7.03 6.97 1ynjA1 ASN 163 HD22 0.06 -0.02 0.09 -0.04 7.74 7.83 1ynjA1 ALA 164 H 0.06 -0.05 -0.01 -0.55 8.40 7.86 1ynjA1 ALA 164 HA 0.12 0.32 0.24 -0.75 4.34 4.25 1ynjA1 ALA 164 HB3 0.08 0.03 -0.13 -0.04 1.41 1.35 1ynjA1 ILE 165 H 0.03 -0.10 -0.04 -0.55 8.25 7.59 1ynjA1 ILE 165 HA 0.01 -0.04 0.39 -0.75 4.18 3.79 1ynjA1 ILE 165 HB -0.04 0.03 0.10 -0.04 1.89 1.95 1ynjA1 ILE 165 HG12 -0.04 -0.06 -0.51 -0.04 1.49 0.85 1ynjA1 ILE 165 HG13 -0.04 0.38 -0.62 -0.04 1.21 0.89 1ynjA1 ILE 165 HG23 -0.07 -0.03 0.01 -0.04 0.93 0.80 1ynjA1 ILE 165 HD13 -0.10 -0.05 -0.36 -0.04 0.88 0.33 1ynjA1 PRO 166 HA 0.12 0.16 0.68 -0.51 4.44 4.89 1ynjA1 PRO 166 HB2 0.02 0.05 -0.06 -0.04 2.28 2.24 1ynjA1 PRO 166 HB3 0.18 0.01 -0.01 -0.04 2.02 2.16 1ynjA1 PRO 166 HG2 0.01 -0.01 0.08 -0.04 2.03 2.07 1ynjA1 PRO 166 HG3 0.05 -0.05 0.13 -0.04 2.03 2.12 1ynjA1 PRO 166 HD2 0.03 -0.03 0.21 -0.04 3.68 3.85 1ynjA1 PRO 166 HD3 0.06 0.18 0.04 -0.04 3.65 3.88 1ynjA1 VAL 167 H 0.17 1.26 0.38 -0.55 8.24 9.50 1ynjA1 VAL 167 HA -0.00 0.01 0.84 -0.75 4.13 4.23 1ynjA1 VAL 167 HB 0.04 -0.01 -0.51 -0.04 2.12 1.61 1ynjA1 VAL 167 HG13 -0.00 0.06 -0.17 -0.04 0.97 0.82 1ynjA1 VAL 167 HG23 0.01 -0.01 -0.24 -0.04 0.95 0.67 1ynjA1 ASP 168 H -0.02 0.03 0.12 -0.55 8.40 7.98 1ynjA1 ASP 168 HA -0.10 -0.03 0.51 -0.75 4.63 4.26 1ynjA1 ASP 168 HB2 0.02 0.04 0.09 -0.04 2.71 2.81 1ynjA1 ASP 168 HB3 0.08 0.09 -0.08 -0.04 2.70 2.74 1ynjA1 ALA 169 H -0.14 0.64 0.21 -0.55 8.40 8.55 1ynjA1 ALA 169 HA -0.31 0.27 0.82 -0.75 4.34 4.38 1ynjA1 ALA 169 HB3 -0.68 -0.01 0.08 -0.04 1.41 0.76 1ynjA1 ILE 170 H -0.22 0.36 0.06 -0.55 8.25 7.89 1ynjA1 ILE 170 HA 0.02 0.05 0.80 -0.75 4.18 4.29 1ynjA1 ILE 170 HB -0.04 0.15 0.20 -0.04 1.89 2.16 1ynjA1 ILE 170 HG12 -0.01 0.07 -0.14 -0.04 1.49 1.36 1ynjA1 ILE 170 HG13 -0.01 0.00 -0.07 -0.04 1.21 1.10 1ynjA1 ILE 170 HG23 -0.00 -0.00 -0.07 -0.04 0.93 0.81 1ynjA1 ILE 170 HD13 0.19 -0.01 -0.33 -0.04 0.88 0.69 1ynjA1 PHE 171 H -0.00 0.59 -0.05 -0.55 8.34 8.32 1ynjA1 PHE 171 HA -0.01 0.18 0.13 -0.75 4.62 4.17 1ynjA1 PHE 171 HB2 0.02 -0.00 -0.11 -0.04 3.15 3.01 1ynjA1 PHE 171 HB3 -0.02 -0.06 -0.35 -0.04 3.06 2.59 1ynjA1 PHE 171 HD2 -0.02 0.08 -0.47 -0.04 7.28 6.84 1ynjA1 PHE 171 HE2 -0.02 0.05 -0.08 -0.04 7.38 7.30 1ynjA1 PHE 171 HZ -0.03 0.03 -0.15 -0.04 7.32 7.12 1ynjA1 SER 172 H 0.15 0.01 -0.06 -0.55 8.46 8.01 1ynjA1 SER 172 HA 0.08 0.14 0.15 -0.75 4.49 4.11 1ynjA1 SER 172 HB2 0.08 -0.03 0.07 -0.04 3.95 4.03 1ynjA1 SER 172 HB3 0.06 0.01 0.09 -0.04 3.93 4.05 1ynjA1 PRO 173 HA 0.02 0.10 0.73 -0.51 4.44 4.78 1ynjA1 PRO 173 HB2 0.01 -0.07 -0.06 -0.04 2.28 2.12 1ynjA1 PRO 173 HB3 -0.00 -0.01 0.15 -0.04 2.02 2.12 1ynjA1 PRO 173 HG2 0.02 -0.08 0.00 -0.04 2.03 1.94 1ynjA1 PRO 173 HG3 0.00 0.17 -0.09 -0.04 2.03 2.07 1ynjA1 PRO 173 HD2 0.04 0.33 0.11 -0.04 3.68 4.12 1ynjA1 PRO 173 HD3 0.03 0.06 -0.08 -0.04 3.65 3.63 1ynjA1 VAL 174 H 0.04 0.14 -0.13 -0.55 8.24 7.74 1ynjA1 VAL 174 HA 0.07 0.04 0.49 -0.75 4.13 3.97 1ynjA1 VAL 174 HB 0.05 0.09 -0.04 -0.04 2.12 2.18 1ynjA1 VAL 174 HG13 0.08 -0.04 -0.20 -0.04 0.97 0.78 1ynjA1 VAL 174 HG23 0.05 0.01 -0.03 -0.04 0.95 0.93 1ynjA1 ARG 175 H 0.12 0.60 0.37 -0.55 8.46 9.00 1ynjA1 ARG 175 HA 0.03 0.25 0.67 -0.75 4.34 4.54 1ynjA1 ARG 175 HB2 0.08 0.03 -0.10 -0.04 1.90 1.86 1ynjA1 ARG 175 HB3 0.15 -0.14 -0.24 -0.04 1.80 1.54 1ynjA1 ARG 175 HG2 0.00 -0.09 -0.13 -0.04 1.67 1.41 1ynjA1 ARG 175 HG3 -0.03 0.02 0.00 -0.04 1.67 1.63 1ynjA1 ARG 175 HD2 0.06 0.06 -0.05 -0.04 3.22 3.24 1ynjA1 ARG 175 HD3 0.06 -0.05 -0.05 -0.04 3.22 3.13 1ynjA1 ARG 176 H 0.15 0.27 0.24 -0.55 8.46 8.56 1ynjA1 ARG 176 HA 0.01 0.10 0.32 -0.75 4.34 4.02 1ynjA1 ARG 176 HB2 -0.17 0.09 0.24 -0.04 1.90 2.02 1ynjA1 ARG 176 HB3 -0.25 0.01 -0.35 -0.04 1.80 1.17 1ynjA1 ARG 176 HG2 -0.26 -0.14 -0.38 -0.04 1.67 0.86 1ynjA1 ARG 176 HG3 -0.29 0.04 -0.11 -0.04 1.67 1.27 1ynjA1 ARG 176 HD2 -0.69 0.08 -0.07 -0.04 3.22 2.49 1ynjA1 ARG 176 HD3 -2.17 -0.05 -0.12 -0.04 3.22 0.84 1ynjA1 VAL 177 H 0.09 0.36 0.20 -0.55 8.24 8.34 1ynjA1 VAL 177 HA 0.32 -0.05 0.86 -0.75 4.13 4.51 1ynjA1 VAL 177 HB 0.12 0.06 0.08 -0.04 2.12 2.35 1ynjA1 VAL 177 HG13 0.17 -0.02 -0.02 -0.04 0.97 1.06 1ynjA1 VAL 177 HG23 0.12 -0.00 -0.14 -0.04 0.95 0.89 1ynjA1 ALA 178 H 0.30 0.12 0.32 -0.55 8.40 8.59 1ynjA1 ALA 178 HA 0.14 0.17 0.54 -0.75 4.34 4.44 1ynjA1 ALA 178 HB3 0.18 0.03 0.04 -0.04 1.41 1.63 1ynjA1 PHE 179 H -0.11 0.30 0.20 -0.55 8.34 8.18 1ynjA1 PHE 179 HA 0.05 0.26 0.85 -0.75 4.62 5.03 1ynjA1 PHE 179 HB2 0.04 -0.02 -0.04 -0.04 3.15 3.09 1ynjA1 PHE 179 HB3 0.05 0.04 -0.20 -0.04 3.06 2.91 1ynjA1 PHE 179 HD2 0.03 -0.01 -0.30 -0.04 7.28 6.96 1ynjA1 PHE 179 HE2 0.02 -0.01 -0.17 -0.04 7.38 7.17 1ynjA1 PHE 179 HZ 0.01 0.03 -0.02 -0.04 7.32 7.30 1ynjA1 GLN 180 H 0.21 0.37 0.15 -0.55 8.47 8.65 1ynjA1 GLN 180 HA -0.03 0.17 0.98 -0.75 4.36 4.72 1ynjA1 GLN 180 HB2 0.06 0.09 0.18 -0.04 2.15 2.44 1ynjA1 GLN 180 HB3 0.04 0.04 -0.04 -0.04 2.02 2.02 1ynjA1 GLN 180 HG2 0.03 -0.08 -0.34 -0.04 2.40 1.96 1ynjA1 GLN 180 HG3 0.04 0.02 -0.07 -0.04 2.39 2.34 1ynjA1 GLN 180 HE21 -0.04 0.01 0.01 -0.04 6.97 6.91 1ynjA1 GLN 180 HE22 -0.05 0.01 -0.06 -0.04 7.69 7.54 1ynjA1 VAL 181 H 0.01 0.22 0.14 -0.55 8.24 8.07 1ynjA1 VAL 181 HA 0.11 0.13 0.73 -0.75 4.13 4.34 1ynjA1 VAL 181 HB 0.05 0.05 0.20 -0.04 2.12 2.39 1ynjA1 VAL 181 HG13 0.08 -0.01 -0.07 -0.04 0.97 0.93 1ynjA1 VAL 181 HG23 0.24 -0.02 -0.12 -0.04 0.95 1.01 1ynjA1 GLU 182 H 0.05 0.65 0.27 -0.55 8.60 9.02 1ynjA1 GLU 182 HA 0.02 0.14 0.83 -0.75 4.29 4.53 1ynjA1 GLU 182 HB2 0.03 0.13 -0.01 -0.04 2.09 2.20 1ynjA1 GLU 182 HB3 0.02 0.13 -0.03 -0.04 1.99 2.07 1ynjA1 GLU 182 HG2 0.01 -0.06 0.07 -0.04 2.34 2.33 1ynjA1 GLU 182 HG3 0.02 -0.03 -0.14 -0.04 2.34 2.15 1ynjA1 ASP 183 H 0.02 0.12 0.16 -0.55 8.40 8.15 1ynjA1 ASP 183 HA 0.02 0.11 0.68 -0.75 4.63 4.68 1ynjA1 ASP 183 HB2 0.01 -0.03 0.16 -0.04 2.71 2.80 1ynjA1 ASP 183 HB3 0.01 0.06 -0.06 -0.04 2.70 2.68 1ynjA1 THR 184 H 0.02 0.11 0.09 -0.55 8.28 7.95 1ynjA1 THR 184 HA 0.01 0.19 0.79 -0.75 4.39 4.63 1ynjA1 THR 184 HB 0.02 0.16 -0.16 -0.04 4.32 4.30 1ynjA1 THR 184 HG23 0.01 -0.06 -0.16 -0.04 1.22 0.97 1ynjA1 ARG 185 H 0.01 0.23 -0.01 -0.55 8.46 8.13 1ynjA1 ARG 185 HA 0.00 0.18 0.75 -0.75 4.34 4.52 1ynjA1 ARG 185 HB2 0.00 0.00 0.18 -0.04 1.90 2.05 1ynjA1 ARG 185 HB3 0.00 0.00 0.07 -0.04 1.80 1.84 1ynjA1 ARG 185 HG2 0.00 0.03 -0.31 -0.04 1.67 1.35 1ynjA1 ARG 185 HG3 0.00 0.01 -0.05 -0.04 1.67 1.59 1ynjA1 ARG 185 HD2 0.00 -0.01 -0.02 -0.04 3.22 3.16 1ynjA1 ARG 185 HD3 0.00 0.02 -0.02 -0.04 3.22 3.18 1ynjA1 LEU 186 H 0.00 0.23 -0.30 -0.55 8.37 7.77 1ynjA1 LEU 186 HA 0.00 0.07 0.28 -0.75 4.35 3.95 1ynjA1 LEU 186 HB2 0.00 -0.06 -0.15 -0.04 1.64 1.40 1ynjA1 LEU 186 HB3 0.00 0.05 -0.01 -0.04 1.64 1.64 1ynjA1 LEU 186 HG 0.00 0.14 0.29 -0.04 1.64 2.03 1ynjA1 LEU 186 HD13 0.01 -0.02 -0.07 -0.04 0.93 0.80 1ynjA1 LEU 186 HD23 0.00 0.00 -0.02 -0.04 0.89 0.83 1ynjA1 GLY 187 H 0.00 0.15 -0.04 -0.55 8.43 8.00 1ynjA1 GLY 187 HA2 0.00 0.03 0.07 -0.51 4.01 3.60 1ynjA1 GLY 187 HA3 -0.00 0.03 0.36 -0.51 4.01 3.89 1ynjA1 GLN 188 H 0.00 0.18 -0.09 -0.55 8.47 8.01 1ynjA1 GLN 188 HA -0.00 0.17 0.73 -0.75 4.36 4.50 1ynjA1 ARG 189 H -0.00 0.14 0.11 -0.55 8.46 8.15 1ynjA1 ARG 189 HA 0.00 0.12 0.41 -0.75 4.34 4.13 1ynjA1 ARG 189 HB2 0.00 0.03 0.10 -0.04 1.90 1.99 1ynjA1 ARG 189 HB3 0.01 0.04 -0.05 -0.04 1.80 1.75 1ynjA1 ARG 189 HG2 0.01 0.01 -0.12 -0.04 1.67 1.52 1ynjA1 ARG 189 HG3 0.00 -0.00 0.04 -0.04 1.67 1.67 1ynjA1 ARG 189 HD2 0.00 0.01 0.00 -0.04 3.22 3.19 1ynjA1 ARG 189 HD3 0.00 0.01 0.02 -0.04 3.22 3.21 1ynjA1 THR 190 H 0.01 0.18 0.10 -0.55 8.28 8.02 1ynjA1 THR 190 HA 0.01 0.13 0.65 -0.75 4.39 4.42 1ynjA1 THR 190 HB 0.01 -0.01 0.19 -0.04 4.32 4.46 1ynjA1 THR 190 HG23 0.01 0.00 0.16 -0.04 1.22 1.34 1ynjA1 ASP 191 H 0.01 0.47 -1.01 -0.55 8.40 7.33 1ynjA1 ASP 191 HA 0.02 0.08 0.39 -0.75 4.63 4.37 1ynjA1 ASP 191 HB2 0.01 -0.07 -0.35 -0.04 2.71 2.26 1ynjA1 ASP 191 HB3 0.02 -0.04 0.18 -0.04 2.70 2.81 1ynjA1 LEU 192 H 0.02 0.18 0.15 -0.55 8.37 8.17 1ynjA1 LEU 192 HA 0.02 0.12 0.72 -0.75 4.35 4.46 1ynjA1 LEU 192 HB2 0.01 -0.03 0.04 -0.04 1.64 1.62 1ynjA1 LEU 192 HB3 0.01 0.05 0.17 -0.04 1.64 1.83 1ynjA1 LEU 192 HG 0.00 -0.08 -0.13 -0.04 1.64 1.39 1ynjA1 LEU 192 HD13 0.00 0.01 0.01 -0.04 0.93 0.91 1ynjA1 LEU 192 HD23 -0.01 -0.00 -0.05 -0.04 0.89 0.79 1ynjA1 ASP 193 H 0.03 0.63 0.29 -0.55 8.40 8.80 1ynjA1 ASP 193 HA 0.05 0.24 1.03 -0.75 4.63 5.20 1ynjA1 ASP 193 HB2 0.09 0.26 -0.04 -0.04 2.71 2.99 1ynjA1 ASP 193 HB3 0.09 -0.04 -0.09 -0.04 2.70 2.61 1ynjA1 LYS 194 H 0.04 0.70 0.28 -0.55 8.42 8.89 1ynjA1 LYS 194 HA 0.04 0.38 0.98 -0.75 4.32 4.95 1ynjA1 LYS 194 HB2 0.02 0.01 -0.05 -0.04 1.87 1.81 1ynjA1 LYS 194 HB3 0.03 -0.05 -0.15 -0.04 1.79 1.58 1ynjA1 LYS 194 HG2 0.02 0.11 -0.27 -0.04 1.46 1.28 1ynjA1 LYS 194 HG3 0.01 -0.05 -0.03 -0.04 1.46 1.34 1ynjA1 LYS 194 HD2 0.01 0.08 -0.11 -0.04 1.69 1.63 1ynjA1 LYS 194 HD3 0.02 -0.07 -0.12 -0.04 1.68 1.47 1ynjA1 LYS 194 HE2 -0.00 -0.02 -0.12 -0.04 2.99 2.80 1ynjA1 LYS 194 HE3 -0.00 -0.01 -0.10 -0.04 2.99 2.83 1ynjA1 LEU 195 H 0.05 0.33 0.14 -0.55 8.37 8.34 1ynjA1 LEU 195 HA 0.11 0.17 0.75 -0.75 4.35 4.63 1ynjA1 LEU 195 HB2 0.08 -0.07 0.10 -0.04 1.64 1.71 1ynjA1 LEU 195 HB3 0.05 -0.01 0.13 -0.04 1.64 1.77 1ynjA1 LEU 195 HG 0.04 0.12 0.07 -0.04 1.64 1.83 1ynjA1 LEU 195 HD13 -0.02 0.00 -0.05 -0.04 0.93 0.82 1ynjA1 LEU 195 HD23 0.18 -0.00 -0.14 -0.04 0.89 0.89 1ynjA1 THR 196 H 0.13 0.18 0.22 -0.55 8.28 8.26 1ynjA1 THR 196 HA 0.04 0.41 0.72 -0.75 4.39 4.81 1ynjA1 THR 196 HB -0.00 0.04 0.06 -0.04 4.32 4.37 1ynjA1 THR 196 HG23 0.04 -0.01 -0.11 -0.04 1.22 1.10 1ynjA1 LEU 197 H 0.10 0.30 0.20 -0.55 8.37 8.42 1ynjA1 LEU 197 HA 0.20 0.05 1.09 -0.75 4.35 4.94 1ynjA1 LEU 197 HB2 0.15 0.05 -0.06 -0.04 1.64 1.74 1ynjA1 LEU 197 HB3 0.12 -0.02 0.12 -0.04 1.64 1.83 1ynjA1 LEU 197 HG 0.05 -0.02 0.08 -0.04 1.64 1.70 1ynjA1 LEU 197 HD13 0.04 0.02 -0.05 -0.04 0.93 0.90 1ynjA1 LEU 197 HD23 -0.12 -0.01 -0.02 -0.04 0.89 0.69 1ynjA1 ARG 198 H 0.10 0.52 0.40 -0.55 8.46 8.93 1ynjA1 ARG 198 HA -0.18 0.04 0.46 -0.75 4.34 3.90 1ynjA1 ARG 198 HB2 -0.18 -0.16 0.16 -0.04 1.90 1.68 1ynjA1 ARG 198 HB3 -0.80 0.02 -0.03 -0.04 1.80 0.95 1ynjA1 ARG 198 HG2 0.03 0.05 -0.04 -0.04 1.67 1.66 1ynjA1 ARG 198 HG3 0.12 -0.06 -0.08 -0.04 1.67 1.61 1ynjA1 ARG 198 HD2 -0.06 0.01 -0.06 -0.04 3.22 3.07 1ynjA1 ARG 198 HD3 0.02 0.01 -0.07 -0.04 3.22 3.13 1ynjA1 ILE 199 H 0.02 -0.13 0.21 -0.55 8.25 7.79 1ynjA1 ILE 199 HA 0.13 0.05 0.61 -0.75 4.18 4.22 1ynjA1 ILE 199 HB 0.13 0.39 0.24 -0.04 1.89 2.61 1ynjA1 ILE 199 HG12 0.11 -0.03 -0.02 -0.04 1.49 1.52 1ynjA1 ILE 199 HG13 0.17 -0.11 -0.47 -0.04 1.21 0.75 1ynjA1 ILE 199 HG23 0.11 -0.02 -0.11 -0.04 0.93 0.87 1ynjA1 ILE 199 HD13 0.16 0.01 -0.11 -0.04 0.88 0.91 1ynjA1 TRP 200 H 0.38 0.65 0.41 -0.55 7.97 8.87 1ynjA1 TRP 200 HA -0.10 0.03 0.90 -0.75 4.62 4.70 1ynjA1 TRP 200 HB2 -0.06 -0.01 0.14 -0.04 3.23 3.25 1ynjA1 TRP 200 HB3 -0.02 0.06 0.04 -0.04 3.23 3.27 1ynjA1 TRP 200 HD1 0.03 0.02 0.02 -0.04 7.22 7.25 1ynjA1 TRP 200 HE1 0.11 0.01 -0.05 -0.04 10.20 10.23 1ynjA1 TRP 200 HE3 -0.13 0.13 -0.27 -0.04 7.59 7.27 1ynjA1 TRP 200 HZ2 0.02 0.02 -0.08 -0.04 7.44 7.36 1ynjA1 TRP 200 HZ3 -0.08 -0.14 -0.17 -0.04 7.13 6.70 1ynjA1 TRP 200 HH2 -0.05 0.00 -0.10 -0.04 7.19 7.00 1ynjA1 THR 201 H 0.20 0.02 0.31 -0.55 8.28 8.26 1ynjA1 THR 201 HA 0.10 0.22 0.90 -0.75 4.39 4.86 1ynjA1 THR 201 HB 0.05 -0.07 -0.01 -0.04 4.32 4.24 1ynjA1 THR 201 HG23 -0.02 0.13 -0.25 -0.04 1.22 1.05 1ynjA1 ASP 202 H 0.03 0.60 0.24 -0.55 8.40 8.72 1ynjA1 ASP 202 HA -0.01 0.03 0.81 -0.75 4.63 4.71 1ynjA1 ASP 202 HB2 0.02 -0.01 0.09 -0.04 2.71 2.77 1ynjA1 ASP 202 HB3 0.04 0.09 0.18 -0.04 2.70 2.97 1ynjA1 GLY 203 H -1.49 0.13 0.06 -0.55 8.43 6.59 1ynjA1 GLY 203 HA2 -0.35 0.19 -0.30 -0.51 4.01 3.04 1ynjA1 GLY 203 HA3 -0.46 -0.05 0.22 -0.51 4.01 3.22 1ynjA1 SER 204 H -0.10 1.53 0.64 -0.55 8.46 9.99 1ynjA1 SER 204 HA -0.02 -0.01 0.53 -0.75 4.49 4.23 1ynjA1 SER 204 HB2 -0.04 -0.07 -0.06 -0.04 3.95 3.75 1ynjA1 SER 204 HB3 -0.04 -0.03 -0.03 -0.04 3.93 3.79 1ynjA1 VAL 205 H -0.04 0.30 0.07 -0.55 8.24 8.03 1ynjA1 VAL 205 HA -0.00 0.10 0.37 -0.75 4.13 3.85 1ynjA1 VAL 205 HB -0.00 0.01 0.15 -0.04 2.12 2.23 1ynjA1 VAL 205 HG13 -0.02 0.06 -0.09 -0.04 0.97 0.88 1ynjA1 VAL 205 HG23 0.01 -0.02 -0.19 -0.04 0.95 0.70 1ynjA1 THR 206 H 0.02 0.07 0.05 -0.55 8.28 7.87 1ynjA1 THR 206 HA 0.03 0.54 0.56 -0.75 4.39 4.77 1ynjA1 THR 206 HB 0.05 -0.23 0.11 -0.04 4.32 4.21 1ynjA1 THR 206 HG23 0.09 -0.14 -0.04 -0.04 1.22 1.10 1ynjA1 PRO 207 HA 0.13 0.03 0.34 -0.51 4.44 4.43 1ynjA1 PRO 207 HB2 0.37 0.05 -0.11 -0.04 2.28 2.54 1ynjA1 PRO 207 HB3 0.12 0.10 -0.06 -0.04 2.02 2.14 1ynjA1 PRO 207 HG2 0.11 -0.03 -0.10 -0.04 2.03 1.97 1ynjA1 PRO 207 HG3 0.08 0.16 -0.81 -0.04 2.03 1.42 1ynjA1 PRO 207 HD2 0.06 0.46 0.14 -0.04 3.68 4.29 1ynjA1 PRO 207 HD3 0.07 -0.02 -0.03 -0.04 3.65 3.63 1ynjA1 LEU 208 H 0.21 0.17 -0.33 -0.55 8.37 7.88 1ynjA1 LEU 208 HA 0.04 0.08 0.20 -0.75 4.35 3.91 1ynjA1 LEU 208 HB2 0.30 0.04 0.01 -0.04 1.64 1.96 1ynjA1 LEU 208 HB3 0.12 -0.01 0.01 -0.04 1.64 1.72 1ynjA1 LEU 208 HG 0.03 -0.03 -0.06 -0.04 1.64 1.53 1ynjA1 LEU 208 HD13 0.28 0.01 -0.04 -0.04 0.93 1.14 1ynjA1 LEU 208 HD23 0.06 0.01 -0.11 -0.04 0.89 0.81 1ynjA1 GLU 209 H 0.05 0.05 -0.22 -0.55 8.60 7.93 1ynjA1 GLU 209 HA -0.00 0.04 0.38 -0.75 4.29 3.95 1ynjA1 GLU 209 HB2 0.01 0.06 0.06 -0.04 2.09 2.18 1ynjA1 GLU 209 HB3 0.00 0.05 0.05 -0.04 1.99 2.06 1ynjA1 GLU 209 HG2 0.02 0.03 0.03 -0.04 2.34 2.38 1ynjA1 GLU 209 HG3 0.03 -0.11 0.12 -0.04 2.34 2.34 1ynjA1 ALA 210 H 0.02 0.72 -0.13 -0.55 8.40 8.46 1ynjA1 ALA 210 HA 0.00 0.04 0.36 -0.75 4.34 3.99 1ynjA1 ALA 210 HB3 0.03 0.03 -0.01 -0.04 1.41 1.42 1ynjA1 LEU 211 H -0.05 0.73 -0.13 -0.55 8.37 8.38 1ynjA1 LEU 211 HA -0.09 -0.03 0.34 -0.75 4.35 3.82 1ynjA1 LEU 211 HB2 -0.38 -0.02 0.01 -0.04 1.64 1.22 1ynjA1 LEU 211 HB3 -0.35 0.16 0.12 -0.04 1.64 1.53 1ynjA1 LEU 211 HG -0.22 0.02 -0.41 -0.04 1.64 0.99 1ynjA1 LEU 211 HD13 -0.15 -0.03 -0.04 -0.04 0.93 0.66 1ynjA1 LEU 211 HD23 -0.89 -0.01 -0.08 -0.04 0.89 -0.14 1ynjA1 ASN 212 H -0.08 0.59 -0.14 -0.55 8.53 8.35 1ynjA1 ASN 212 HA -0.08 -0.03 0.44 -0.75 4.76 4.34 1ynjA1 ASN 212 HB2 -0.04 0.10 0.21 -0.04 2.88 3.11 1ynjA1 ASN 212 HB3 -0.04 -0.05 0.00 -0.04 2.79 2.66 1ynjA1 ASN 212 HD21 -0.11 -0.02 -0.03 -0.04 7.03 6.83 1ynjA1 ASN 212 HD22 -0.09 -0.04 0.02 -0.04 7.74 7.60 1ynjA1 GLN 213 H -0.03 0.80 0.05 -0.55 8.47 8.75 1ynjA1 GLN 213 HA -0.02 -0.03 0.46 -0.75 4.36 4.02 1ynjA1 GLN 213 HB2 -0.01 0.12 0.13 -0.04 2.15 2.35 1ynjA1 GLN 213 HB3 -0.01 -0.02 0.02 -0.04 2.02 1.97 1ynjA1 GLN 213 HG2 -0.01 -0.04 0.05 -0.04 2.40 2.36 1ynjA1 GLN 213 HG3 -0.01 0.02 0.07 -0.04 2.39 2.42 1ynjA1 GLN 213 HE21 -0.00 0.05 -0.09 -0.04 6.97 6.88 1ynjA1 GLN 213 HE22 -0.00 -0.07 -0.21 -0.04 7.69 7.36 1ynjA1 ALA 214 H -0.03 0.56 -0.38 -0.55 8.40 8.00 1ynjA1 ALA 214 HA -0.01 0.01 0.21 -0.75 4.34 3.79 1ynjA1 ALA 214 HB3 -0.03 0.03 0.05 -0.04 1.41 1.42 1ynjA1 VAL 215 H -0.04 0.62 -0.04 -0.55 8.24 8.23 1ynjA1 VAL 215 HA -0.03 -0.03 0.46 -0.75 4.13 3.79 1ynjA1 VAL 215 HB -0.03 -0.05 0.07 -0.04 2.12 2.06 1ynjA1 VAL 215 HG13 -0.06 0.13 0.12 -0.04 0.97 1.12 1ynjA1 VAL 215 HG23 -0.03 -0.02 -0.11 -0.04 0.95 0.75 1ynjA1 ALA 216 H -0.03 0.65 -0.03 -0.55 8.40 8.44 1ynjA1 ALA 216 HA -0.02 -0.07 0.41 -0.75 4.34 3.90 1ynjA1 ALA 216 HB3 -0.02 0.06 0.14 -0.04 1.41 1.55 1ynjA1 ILE 217 H 0.00 0.63 -0.32 -0.55 8.25 8.01 1ynjA1 ILE 217 HA 0.05 -0.04 0.30 -0.75 4.18 3.73 1ynjA1 ILE 217 HB 0.02 0.19 0.16 -0.04 1.89 2.22 1ynjA1 ILE 217 HG12 0.02 0.16 -0.01 -0.04 1.49 1.63 1ynjA1 ILE 217 HG13 0.04 0.00 -0.04 -0.04 1.21 1.17 1ynjA1 ILE 217 HG23 0.10 -0.03 -0.16 -0.04 0.93 0.80 1ynjA1 ILE 217 HD13 0.04 -0.03 -0.03 -0.04 0.88 0.82 1ynjA1 LEU 218 H 0.01 0.50 0.04 -0.55 8.37 8.37 1ynjA1 LEU 218 HA 0.03 -0.02 0.46 -0.75 4.35 4.06 1ynjA1 LEU 218 HB2 -0.01 0.06 0.12 -0.04 1.64 1.77 1ynjA1 LEU 218 HB3 -0.00 0.02 0.15 -0.04 1.64 1.76 1ynjA1 LEU 218 HG 0.01 -0.01 -0.05 -0.04 1.64 1.54 1ynjA1 LEU 218 HD13 0.00 -0.01 0.05 -0.04 0.93 0.94 1ynjA1 LEU 218 HD23 -0.03 -0.01 -0.06 -0.04 0.89 0.75 1ynjA1 LYS 219 H -0.00 0.76 -0.10 -0.55 8.42 8.52 1ynjA1 LYS 219 HA -0.00 -0.05 0.33 -0.75 4.32 3.84 1ynjA1 LYS 219 HB2 -0.02 0.22 0.18 -0.04 1.87 2.21 1ynjA1 LYS 219 HB3 -0.03 -0.04 0.01 -0.04 1.79 1.69 1ynjA1 LYS 219 HG2 -0.01 -0.04 0.00 -0.04 1.46 1.37 1ynjA1 LYS 219 HG3 -0.01 -0.04 0.00 -0.04 1.46 1.37 1ynjA1 LYS 219 HD2 -0.02 -0.04 -0.11 -0.04 1.69 1.47 1ynjA1 LYS 219 HD3 -0.03 0.03 -0.06 -0.04 1.68 1.58 1ynjA1 LYS 219 HE2 -0.02 0.00 -0.03 -0.04 2.99 2.90 1ynjA1 LYS 219 HE3 -0.02 -0.03 -0.04 -0.04 2.99 2.86 1ynjA1 GLU 220 H -0.05 0.60 0.07 -0.55 8.60 8.69 1ynjA1 GLU 220 HA -0.18 -0.05 0.37 -0.75 4.29 3.68 1ynjA1 GLU 220 HB2 -0.05 0.16 0.17 -0.04 2.09 2.33 1ynjA1 GLU 220 HB3 -0.24 -0.02 -0.06 -0.04 1.99 1.64 1ynjA1 GLU 220 HG2 -0.13 -0.05 0.03 -0.04 2.34 2.16 1ynjA1 GLU 220 HG3 -0.07 -0.02 0.05 -0.04 2.34 2.26 1ynjA1 HIS 221 H 0.03 0.56 -0.36 -0.55 8.41 8.09 1ynjA1 HIS 221 HA -0.49 -0.02 0.37 -0.75 4.63 3.74 1ynjA1 HIS 221 HB2 -0.00 0.22 0.22 -0.04 3.26 3.66 1ynjA1 HIS 221 HB3 0.08 -0.08 -0.01 -0.04 3.20 3.13 1ynjA1 HIS 221 HD2 0.02 0.12 -0.01 -0.04 6.97 7.06 1ynjA1 HIS 221 HE1 0.12 -0.04 -0.02 -0.04 7.75 7.77 1ynjA1 LEU 222 H 0.07 0.80 0.16 -0.55 8.37 8.85 1ynjA1 LEU 222 HA 0.26 -0.07 0.48 -0.75 4.35 4.26 1ynjA1 LEU 222 HB2 0.04 0.20 0.25 -0.04 1.64 2.09 1ynjA1 LEU 222 HB3 0.05 -0.03 0.02 -0.04 1.64 1.63 1ynjA1 LEU 222 HG 0.03 -0.06 -0.00 -0.04 1.64 1.56 1ynjA1 LEU 222 HD13 0.05 -0.02 0.05 -0.04 0.93 0.97 1ynjA1 LEU 222 HD23 0.04 -0.03 -0.06 -0.04 0.89 0.80 1ynjA1 ASN 223 H -0.07 0.61 -0.23 -0.55 8.53 8.29 1ynjA1 ASN 223 HA 0.04 0.06 0.31 -0.75 4.76 4.43 1ynjA1 ASN 223 HB2 -0.16 0.17 0.03 -0.04 2.88 2.89 1ynjA1 ASN 223 HB3 -0.05 -0.08 0.06 -0.04 2.79 2.67 1ynjA1 ASN 223 HD21 -0.04 -0.10 -0.11 -0.04 7.03 6.75 1ynjA1 ASN 223 HD22 -0.08 0.01 -0.20 -0.04 7.74 7.44 1ynjA1 TYR 224 H -0.10 0.53 -0.57 -0.55 8.29 7.60 1ynjA1 TYR 224 HA -0.06 -0.00 0.56 -0.75 4.56 4.30 1ynjA1 TYR 224 HB2 -0.14 0.25 0.15 -0.04 3.06 3.28 1ynjA1 TYR 224 HB3 -0.18 -0.14 0.03 -0.04 2.98 2.65 1ynjA1 TYR 224 HD2 -0.08 -0.01 0.07 -0.04 7.15 7.10 1ynjA1 TYR 224 HE2 -0.52 -0.05 -0.02 -0.04 6.85 6.21 1ynjA1 PHE 225 H 0.24 0.46 -0.11 -0.55 8.34 8.38 1ynjA1 PHE 225 HA 0.06 -0.07 0.55 -0.75 4.62 4.41 1ynjA1 PHE 225 HB2 0.04 0.20 0.25 -0.04 3.15 3.59 1ynjA1 PHE 225 HB3 0.03 -0.07 0.08 -0.04 3.06 3.07 1ynjA1 PHE 225 HD2 0.05 0.12 0.10 -0.04 7.28 7.51 1ynjA1 PHE 225 HE2 0.04 -0.03 0.00 -0.04 7.38 7.35 1ynjA1 PHE 225 HZ 0.04 -0.04 -0.00 -0.04 7.32 7.27 1ynjA1 ALA 226 H 0.09 0.10 0.03 -0.55 8.40 8.07 1ynjA1 ALA 226 HA 0.08 0.19 0.61 -0.75 4.34 4.46 1ynjA1 ALA 226 HB3 0.06 0.03 0.04 -0.04 1.41 1.50 1ynjA1 ASN 227 H 0.04 0.22 0.08 -0.55 8.53 8.33 1ynjA1 ASN 227 HA 0.04 0.17 0.73 -0.75 4.76 4.94 1ynjA1 ASN 227 HB2 0.02 -0.04 0.15 -0.04 2.88 2.97 1ynjA1 ASN 227 HB3 0.02 0.02 0.08 -0.04 2.79 2.87 1ynjA1 ASN 227 HD21 0.02 -0.06 -0.03 -0.04 7.03 6.93 1ynjA1 ASN 227 HD22 0.03 0.04 0.19 -0.04 7.74 7.96 1ynjA1 PRO 228 HA 0.02 0.07 0.30 -0.51 4.44 4.32 1ynjA1 PRO 228 HB2 0.03 0.05 -0.02 -0.04 2.28 2.30 1ynjA1 PRO 228 HB3 0.05 0.01 0.03 -0.04 2.02 2.07 1ynjA1 PRO 228 HG2 0.03 0.04 -0.00 -0.04 2.03 2.06 1ynjA1 PRO 228 HG3 0.05 0.04 0.01 -0.04 2.03 2.08 1ynjA1 PRO 228 HD2 0.03 0.10 0.14 -0.04 3.68 3.91 1ynjA1 PRO 228 HD3 0.05 0.21 0.04 -0.04 3.65 3.90 1ynjA1 GLU 229 H 0.01 0.05 0.05 -0.55 8.60 8.16 1ynjA1 GLU 229 HA 0.01 0.23 0.77 -0.75 4.29 4.54 1ynjA1 GLU 229 HB2 -0.00 0.07 0.03 -0.04 2.09 2.14 1ynjA1 GLU 229 HB3 -0.00 -0.01 0.18 -0.04 1.99 2.11 1ynjA1 GLU 229 HG2 -0.00 -0.12 0.16 -0.04 2.34 2.34 1ynjA1 GLU 229 HG3 -0.00 0.06 0.09 -0.04 2.34 2.45 1ynjA1 ALA 230 H -0.00 0.09 0.12 -0.55 8.40 8.07 1ynjA1 ALA 230 HA 0.00 -0.03 0.24 -0.75 4.34 3.80 1ynjA1 ALA 230 HB3 0.00 0.01 0.15 -0.04 1.41 1.53 1ynjA1 SER 231 H 0.01 0.01 0.14 -0.55 8.46 8.07 1ynjA1 SER 231 HA 0.01 0.12 0.58 -0.75 4.49 4.44 1ynjA1 SER 231 HB2 0.01 -0.05 0.02 -0.04 3.95 3.89 1ynjA1 SER 231 HB3 0.01 -0.09 0.12 -0.04 3.93 3.93 1ynjA1 LEU 232 H 0.01 0.05 0.10 -0.55 8.37 7.98 1ynjA1 LEU 232 HA 0.01 -0.05 0.41 -0.75 4.35 3.96 1ynjA1 LEU 233 H 0.01 0.19 0.15 -0.55 8.37 8.17 1ynjA1 LEU 233 HA 0.01 0.22 0.81 -0.75 4.35 4.63 1ynjA1 LEU 233 HB2 0.01 -0.09 -0.13 -0.04 1.64 1.38 1ynjA1 LEU 233 HB3 0.01 0.03 -0.01 -0.04 1.64 1.62 1ynjA1 LEU 233 HG 0.01 0.05 0.00 -0.04 1.64 1.66 1ynjA1 LEU 233 HD13 0.01 0.01 0.04 -0.04 0.93 0.95 1ynjA1 LEU 233 HD23 0.01 -0.02 -0.03 -0.04 0.89 0.81 1ynjA1 PRO 234 HA 0.00 -0.07 0.43 -0.51 4.44 4.30 1ynjA1 PRO 234 HB2 0.00 0.04 0.05 -0.04 2.28 2.33 1ynjA1 PRO 234 HB3 0.00 0.02 0.06 -0.04 2.02 2.06 1ynjA1 PRO 234 HG2 0.00 0.03 0.08 -0.04 2.03 2.11 1ynjA1 PRO 234 HG3 0.00 0.03 0.09 -0.04 2.03 2.11 1ynjA1 PRO 234 HD2 0.00 0.10 0.22 -0.04 3.68 3.96 1ynjA1 PRO 234 HD3 0.00 0.18 0.16 -0.04 3.65 3.95 1ynjA1 THR 235 H 0.00 0.03 0.10 -0.55 8.28 7.86 1ynjA1 THR 235 HA 0.00 0.18 0.29 -0.75 4.39 4.11