============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 18 rings ring int. center anis. iso. TYR 4 0.840 7.249 6.290 12.210 -99.200 -91.000 TYR 11 0.840 14.508 3.156 11.359 -99.200 -91.000 TYR 24 0.840 14.516 21.952 17.157 -99.200 -91.000 HIS 27 0.900 17.197 24.263 12.883 -99.200 -91.000 TYR 38 0.840 22.584 14.292 6.024 -99.200 -91.000 HIS 40 0.900 20.134 18.230 3.740 -99.200 -91.000 TYR 42 0.840 11.515 16.750 2.708 -99.200 -91.000 TYR 45 0.840 11.754 17.044 -4.600 -99.200 -91.000 PHE 48 1.000 7.048 12.155 0.665 -99.200 -91.000 PHE 50 1.000 6.416 15.508 5.476 -99.200 -91.000 TYR 56 0.840 7.764 20.395 6.258 -99.200 -91.000 TYR 57 0.840 15.310 23.256 9.280 -99.200 -91.000 TRP 59 1.040 19.534 13.463 12.860 -99.200 -91.000 TRP6 59 1.020 21.733 14.307 12.911 -99.200 -91.000 TYR 68 0.840 25.207 10.938 9.960 -99.200 -91.000 PHE 80 1.000 14.757 18.211 12.852 -99.200 -91.000 HIS 92 0.900 17.534 9.833 -0.340 -99.200 -91.000 PHE 100 1.000 14.249 12.101 0.668 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 6rntA1 ALA 1 HA -0.02 -0.08 0.17 -0.75 4.34 3.66 6rntA1 ALA 1 HB3 -0.02 0.00 0.01 -0.04 1.41 1.36 6rntA1 CYS 2 H -0.02 0.12 0.04 -0.55 8.50 8.09 6rntA1 CYS 2 HA 0.00 0.10 0.71 -0.75 4.58 4.63 6rntA1 CYS 2 HB2 -0.01 -0.01 -0.14 -0.04 2.97 2.77 6rntA1 CYS 2 HB3 0.01 0.06 0.02 -0.04 2.97 3.02 6rntA1 ASP 3 H 0.04 0.30 0.30 -0.55 8.40 8.49 6rntA1 ASP 3 HA -0.15 0.15 0.64 -0.75 4.63 4.51 6rntA1 ASP 3 HB2 0.08 -0.01 0.16 -0.04 2.71 2.90 6rntA1 ASP 3 HB3 -0.28 0.02 0.02 -0.04 2.70 2.43 6rntA1 TYR 4 H 0.13 0.39 0.10 -0.55 8.29 8.36 6rntA1 TYR 4 HA 0.03 0.19 0.72 -0.75 4.56 4.75 6rntA1 TYR 4 HB2 0.18 -0.07 -0.04 -0.04 3.06 3.09 6rntA1 TYR 4 HB3 0.08 -0.00 -0.13 -0.04 2.98 2.88 6rntA1 TYR 4 HD2 0.02 -0.01 -0.19 -0.04 7.15 6.93 6rntA1 TYR 4 HE2 -0.02 -0.02 -0.09 -0.04 6.85 6.68 6rntA1 THR 5 H 0.11 0.00 0.05 -0.55 8.28 7.89 6rntA1 THR 5 HA 0.03 0.39 0.97 -0.75 4.39 5.03 6rntA1 THR 5 HB 0.02 -0.09 0.10 -0.04 4.32 4.30 6rntA1 THR 5 HG23 -0.01 0.03 -0.23 -0.04 1.22 0.96 6rntA1 CYS 6 H 0.04 0.76 -0.02 -0.55 8.50 8.73 6rntA1 CYS 6 HA 0.07 0.16 0.70 -0.75 4.58 4.76 6rntA1 CYS 6 HB2 0.21 -0.01 0.09 -0.04 2.97 3.23 6rntA1 CYS 6 HB3 0.12 -0.02 0.00 -0.04 2.97 3.03 6rntA1 GLY 7 H 0.03 0.23 -0.07 -0.55 8.43 8.08 6rntA1 GLY 7 HA2 0.02 0.09 0.27 -0.51 4.01 3.88 6rntA1 GLY 7 HA3 0.03 -0.02 0.33 -0.51 4.01 3.83 6rntA1 SER 8 H 0.00 0.10 0.23 -0.55 8.46 8.25 6rntA1 SER 8 HA -0.02 0.21 0.64 -0.75 4.49 4.56 6rntA1 SER 8 HB2 -0.02 -0.01 0.03 -0.04 3.95 3.92 6rntA1 SER 8 HB3 -0.02 0.03 0.12 -0.04 3.93 4.02 6rntA1 ASN 9 H -0.03 0.44 -0.05 -0.55 8.53 8.33 6rntA1 ASN 9 HA -0.18 0.10 0.61 -0.75 4.76 4.54 6rntA1 ASN 9 HB2 -0.03 0.06 0.12 -0.04 2.88 2.99 6rntA1 ASN 9 HB3 -0.38 0.04 -0.06 -0.04 2.79 2.34 6rntA1 ASN 9 HD21 0.04 -0.05 0.07 -0.04 7.03 7.05 6rntA1 ASN 9 HD22 0.11 0.01 0.05 -0.04 7.74 7.88 6rntA1 CYS 10 H -0.33 0.22 0.21 -0.55 8.50 8.06 6rntA1 CYS 10 HA -0.15 0.17 0.77 -0.75 4.58 4.61 6rntA1 CYS 10 HB2 -0.11 0.06 0.01 -0.04 2.97 2.89 6rntA1 CYS 10 HB3 -0.15 0.00 0.17 -0.04 2.97 2.96 6rntA1 TYR 11 H 0.04 0.68 0.38 -0.55 8.29 8.85 6rntA1 TYR 11 HA 0.04 0.27 1.14 -0.75 4.56 5.26 6rntA1 TYR 11 HB2 0.14 -0.02 -0.03 -0.04 3.06 3.10 6rntA1 TYR 11 HB3 0.07 0.03 -0.11 -0.04 2.98 2.92 6rntA1 TYR 11 HD2 0.03 -0.01 -0.17 -0.04 7.15 6.97 6rntA1 TYR 11 HE2 -0.01 0.08 -0.33 -0.04 6.85 6.55 6rntA1 SER 12 H 0.18 0.18 0.19 -0.55 8.46 8.47 6rntA1 SER 12 HA 0.10 0.16 0.83 -0.75 4.49 4.83 6rntA1 SER 12 HB2 0.06 -0.02 0.19 -0.04 3.95 4.14 6rntA1 SER 12 HB3 0.06 0.21 0.13 -0.04 3.93 4.29 6rntA1 SER 13 H 0.08 0.26 0.19 -0.55 8.46 8.44 6rntA1 SER 13 HA 0.20 0.09 0.35 -0.75 4.49 4.37 6rntA1 SER 13 HB2 0.05 0.01 0.11 -0.04 3.95 4.09 6rntA1 SER 13 HB3 0.07 0.04 0.08 -0.04 3.93 4.08 6rntA1 SER 14 H 0.06 0.09 -0.17 -0.55 8.46 7.89 6rntA1 SER 14 HA 0.03 0.11 0.35 -0.75 4.49 4.22 6rntA1 SER 14 HB2 0.03 0.07 -0.06 -0.04 3.95 3.95 6rntA1 SER 14 HB3 0.03 0.05 0.07 -0.04 3.93 4.03 6rntA1 ASP 15 H 0.09 0.03 -0.23 -0.55 8.40 7.74 6rntA1 ASP 15 HA 0.06 0.10 0.48 -0.75 4.63 4.52 6rntA1 ASP 15 HB2 0.17 0.15 0.16 -0.04 2.71 3.15 6rntA1 ASP 15 HB3 0.15 0.04 -0.01 -0.04 2.70 2.84 6rntA1 VAL 16 H 0.05 0.38 -0.27 -0.55 8.24 7.85 6rntA1 VAL 16 HA -0.12 0.03 0.37 -0.75 4.13 3.66 6rntA1 VAL 16 HB -0.00 0.09 0.11 -0.04 2.12 2.27 6rntA1 VAL 16 HG13 -0.19 0.00 -0.13 -0.04 0.97 0.61 6rntA1 VAL 16 HG23 -0.28 0.01 -0.12 -0.04 0.95 0.52 6rntA1 SER 17 H 0.01 0.63 0.03 -0.55 8.46 8.57 6rntA1 SER 17 HA -0.04 0.02 0.41 -0.75 4.49 4.12 6rntA1 SER 17 HB2 0.00 0.04 0.13 -0.04 3.95 4.08 6rntA1 SER 17 HB3 -0.02 -0.01 -0.01 -0.04 3.93 3.85 6rntA1 THR 18 H 0.01 0.54 -0.26 -0.55 8.28 8.02 6rntA1 THR 18 HA -0.01 0.03 0.39 -0.75 4.39 4.05 6rntA1 THR 18 HB 0.04 0.06 0.07 -0.04 4.32 4.46 6rntA1 THR 18 HG23 0.04 -0.01 -0.08 -0.04 1.22 1.13 6rntA1 ALA 19 H 0.03 0.47 -0.11 -0.55 8.40 8.25 6rntA1 ALA 19 HA 0.26 0.00 0.53 -0.75 4.34 4.37 6rntA1 ALA 19 HB3 0.15 0.03 0.11 -0.04 1.41 1.65 6rntA1 GLN 20 H -0.02 0.68 -0.12 -0.55 8.47 8.47 6rntA1 GLN 20 HA -0.09 0.00 0.25 -0.75 4.36 3.77 6rntA1 GLN 20 HB2 -0.05 -0.01 0.02 -0.04 2.15 2.08 6rntA1 GLN 20 HB3 -0.11 0.09 0.08 -0.04 2.02 2.04 6rntA1 GLN 20 HG2 -0.31 0.02 -0.28 -0.04 2.40 1.80 6rntA1 GLN 20 HG3 -0.19 -0.06 -0.14 -0.04 2.39 1.96 6rntA1 GLN 20 HE21 -0.10 -0.03 -0.22 -0.04 6.97 6.59 6rntA1 GLN 20 HE22 -0.21 -0.01 -0.32 -0.04 7.69 7.12 6rntA1 ALA 21 H -0.11 0.57 -0.22 -0.55 8.40 8.09 6rntA1 ALA 21 HA -0.17 0.01 0.42 -0.75 4.34 3.85 6rntA1 ALA 21 HB3 -0.08 0.05 0.13 -0.04 1.41 1.46 6rntA1 ALA 22 H -0.17 0.42 -0.20 -0.55 8.40 7.91 6rntA1 ALA 22 HA -0.21 0.01 0.47 -0.75 4.34 3.86 6rntA1 ALA 22 HB3 -0.09 0.03 0.09 -0.04 1.41 1.39 6rntA1 GLY 23 H -0.82 0.57 -0.07 -0.55 8.43 7.57 6rntA1 GLY 23 HA2 -1.54 0.07 0.49 -0.51 4.01 2.52 6rntA1 GLY 23 HA3 -0.92 0.03 0.24 -0.51 4.01 2.84 6rntA1 TYR 24 H -0.55 0.70 -0.12 -0.55 8.29 7.77 6rntA1 TYR 24 HA -0.39 -0.01 0.45 -0.75 4.56 3.86 6rntA1 TYR 24 HB2 -0.82 0.02 0.06 -0.04 3.06 2.28 6rntA1 TYR 24 HB3 -0.36 0.05 0.04 -0.04 2.98 2.67 6rntA1 TYR 24 HD2 -0.26 0.00 -0.12 -0.04 7.15 6.73 6rntA1 TYR 24 HE2 0.05 0.04 -0.04 -0.04 6.85 6.86 6rntA1 LYS 25 H -0.23 0.45 -0.30 -0.55 8.42 7.79 6rntA1 LYS 25 HA -0.11 0.01 0.39 -0.75 4.32 3.85 6rntA1 LYS 25 HB2 -0.10 0.04 0.13 -0.04 1.87 1.89 6rntA1 LYS 25 HB3 -0.17 0.17 0.18 -0.04 1.79 1.93 6rntA1 LYS 25 HG2 -0.07 -0.04 -0.01 -0.04 1.46 1.30 6rntA1 LYS 25 HG3 -0.09 0.01 -0.16 -0.04 1.46 1.18 6rntA1 LYS 25 HD2 -0.08 -0.04 0.09 -0.04 1.69 1.62 6rntA1 LYS 25 HD3 -0.05 -0.01 0.02 -0.04 1.68 1.60 6rntA1 LYS 25 HE2 -0.05 -0.00 -0.02 -0.04 2.99 2.88 6rntA1 LYS 25 HE3 -0.04 -0.02 -0.02 -0.04 2.99 2.87 6rntA1 LEU 26 H -0.29 0.43 -0.13 -0.55 8.37 7.83 6rntA1 LEU 26 HA -0.10 -0.03 0.44 -0.75 4.35 3.90 6rntA1 LEU 26 HB2 -0.22 0.08 0.20 -0.04 1.64 1.65 6rntA1 LEU 26 HB3 -0.01 0.25 0.00 -0.04 1.64 1.84 6rntA1 LEU 26 HG -0.24 0.10 0.06 -0.04 1.64 1.52 6rntA1 LEU 26 HD13 0.11 -0.02 -0.07 -0.04 0.93 0.91 6rntA1 LEU 26 HD23 0.00 0.00 -0.12 -0.04 0.89 0.73 6rntA1 HIS 27 H -0.15 0.46 -0.21 -0.55 8.41 7.97 6rntA1 HIS 27 HA -0.20 0.02 0.44 -0.75 4.63 4.13 6rntA1 HIS 27 HB2 -0.18 -0.02 0.04 -0.04 3.26 3.06 6rntA1 HIS 27 HB3 -0.56 0.14 0.16 -0.04 3.20 2.90 6rntA1 HIS 27 HD2 -0.71 0.03 -0.09 -0.04 6.97 6.16 6rntA1 HIS 27 HE1 -0.34 -0.05 -0.06 -0.04 7.75 7.25 6rntA1 GLU 28 H -0.40 0.56 -0.11 -0.55 8.60 8.11 6rntA1 GLU 28 HA -0.38 0.02 0.52 -0.75 4.29 3.69 6rntA1 GLU 28 HB2 -0.18 0.13 0.18 -0.04 2.09 2.18 6rntA1 GLU 28 HB3 -0.12 -0.06 0.02 -0.04 1.99 1.79 6rntA1 GLU 28 HG2 -0.08 -0.05 0.05 -0.04 2.34 2.22 6rntA1 GLU 28 HG3 -0.47 0.11 0.05 -0.04 2.34 2.00 6rntA1 ASP 29 H -0.16 0.44 -0.23 -0.55 8.40 7.90 6rntA1 ASP 29 HA -0.08 -0.00 0.53 -0.75 4.63 4.32 6rntA1 ASP 29 HB2 -0.08 0.11 0.12 -0.04 2.71 2.82 6rntA1 ASP 29 HB3 -0.05 -0.08 0.05 -0.04 2.70 2.57 6rntA1 GLY 30 H -0.17 0.31 -0.41 -0.55 8.43 7.61 6rntA1 GLY 30 HA2 -0.09 0.02 0.27 -0.51 4.01 3.70 6rntA1 GLY 30 HA3 -0.07 -0.02 0.36 -0.51 4.01 3.77 6rntA1 GLU 31 H -0.04 0.56 0.04 -0.55 8.60 8.62 6rntA1 GLU 31 HA 0.02 0.16 0.94 -0.75 4.29 4.65 6rntA1 GLU 31 HB2 -0.01 0.05 -0.20 -0.04 2.09 1.88 6rntA1 GLU 31 HB3 -0.00 -0.02 -0.03 -0.04 1.99 1.90 6rntA1 GLU 31 HG2 0.01 -0.06 -0.06 -0.04 2.34 2.19 6rntA1 GLU 31 HG3 0.05 0.05 -0.13 -0.04 2.34 2.27 6rntA1 THR 32 H 0.08 0.19 0.19 -0.55 8.28 8.18 6rntA1 THR 32 HA 0.24 0.42 0.62 -0.75 4.39 4.91 6rntA1 THR 32 HB 0.10 -0.13 -0.33 -0.04 4.32 3.91 6rntA1 THR 32 HG23 0.09 -0.03 -0.18 -0.04 1.22 1.06 6rntA1 VAL 33 H 0.36 0.66 0.32 -0.55 8.24 9.02 6rntA1 VAL 33 HA 0.15 0.20 1.03 -0.75 4.13 4.76 6rntA1 VAL 33 HB 0.11 -0.08 -0.08 -0.04 2.12 2.02 6rntA1 VAL 33 HG13 0.15 0.02 -0.21 -0.04 0.97 0.89 6rntA1 VAL 33 HG23 0.43 0.02 -0.19 -0.04 0.95 1.16 6rntA1 GLY 34 H 0.11 0.17 0.12 -0.55 8.43 8.27 6rntA1 GLY 34 HA2 0.16 -0.09 0.48 -0.51 4.01 4.06 6rntA1 GLY 34 HA3 0.39 0.22 0.76 -0.51 4.01 4.86 6rntA1 SER 35 H 0.14 0.13 0.18 -0.55 8.46 8.38 6rntA1 SER 35 HA 0.06 0.12 0.39 -0.75 4.49 4.30 6rntA1 SER 35 HB2 0.04 0.06 0.09 -0.04 3.95 4.10 6rntA1 SER 35 HB3 0.07 0.00 0.15 -0.04 3.93 4.11 6rntA1 ASN 36 H 0.11 -0.00 -0.26 -0.55 8.53 7.83 6rntA1 ASN 36 HA -0.05 0.22 0.74 -0.75 4.76 4.92 6rntA1 ASN 36 HB2 -0.19 -0.01 -0.02 -0.04 2.88 2.63 6rntA1 ASN 36 HB3 -0.16 0.06 0.11 -0.04 2.79 2.77 6rntA1 ASN 36 HD21 0.04 -0.01 -0.09 -0.04 7.03 6.93 6rntA1 ASN 36 HD22 0.02 0.08 -0.38 -0.04 7.74 7.41 6rntA1 SER 37 H 0.02 0.34 -0.60 -0.55 8.46 7.68 6rntA1 SER 37 HA 0.09 0.03 0.14 -0.75 4.49 3.99 6rntA1 SER 37 HB2 -0.01 0.04 -0.15 -0.04 3.95 3.79 6rntA1 SER 37 HB3 0.06 0.02 -0.03 -0.04 3.93 3.94 6rntA1 TYR 38 H 0.26 0.38 0.11 -0.55 8.29 8.49 6rntA1 TYR 38 HA 0.23 0.13 0.64 -0.75 4.56 4.81 6rntA1 TYR 38 HB2 0.15 -0.00 0.13 -0.04 3.06 3.30 6rntA1 TYR 38 HB3 0.16 0.00 0.10 -0.04 2.98 3.21 6rntA1 TYR 38 HD2 -0.08 0.06 0.00 -0.04 7.15 7.08 6rntA1 TYR 38 HE2 -0.05 -0.06 -0.09 -0.04 6.85 6.61 6rntA1 PRO 39 HA 0.52 0.16 0.56 -0.51 4.44 5.17 6rntA1 PRO 39 HB2 0.24 -0.02 -0.08 -0.04 2.28 2.38 6rntA1 PRO 39 HB3 0.52 -0.07 -0.00 -0.04 2.02 2.42 6rntA1 PRO 39 HG2 0.18 0.03 0.03 -0.04 2.03 2.23 6rntA1 PRO 39 HG3 0.12 0.15 0.12 -0.04 2.03 2.38 6rntA1 PRO 39 HD2 0.23 0.31 0.39 -0.04 3.68 4.58 6rntA1 PRO 39 HD3 0.27 0.01 0.28 -0.04 3.65 4.17 6rntA1 HIS 40 H 0.03 0.34 0.37 -0.55 8.41 8.60 6rntA1 HIS 40 HA 0.20 0.08 0.70 -0.75 4.63 4.86 6rntA1 HIS 40 HB2 0.07 -0.11 0.19 -0.04 3.26 3.37 6rntA1 HIS 40 HB3 0.03 0.55 -0.00 -0.04 3.20 3.73 6rntA1 HIS 40 HD2 -0.54 0.24 -0.19 -0.04 6.97 6.44 6rntA1 HIS 40 HE1 0.25 -0.08 -0.04 -0.04 7.75 7.84 6rntA1 LYS 41 H 0.28 0.10 0.18 -0.55 8.42 8.42 6rntA1 LYS 41 HA -0.21 0.24 0.61 -0.75 4.32 4.21 6rntA1 LYS 41 HB2 0.12 -0.02 0.19 -0.04 1.87 2.12 6rntA1 LYS 41 HB3 0.03 -0.05 -0.05 -0.04 1.79 1.68 6rntA1 LYS 41 HG2 -0.06 0.03 0.07 -0.04 1.46 1.45 6rntA1 LYS 41 HG3 0.04 -0.02 0.05 -0.04 1.46 1.50 6rntA1 LYS 41 HD2 -0.23 0.08 0.15 -0.04 1.69 1.65 6rntA1 LYS 41 HD3 -0.44 -0.03 0.07 -0.04 1.68 1.23 6rntA1 LYS 41 HE2 -0.09 -0.05 0.04 -0.04 2.99 2.86 6rntA1 LYS 41 HE3 -0.02 0.02 0.02 -0.04 2.99 2.96 6rntA1 TYR 42 H -0.01 0.62 0.14 -0.55 8.29 8.49 6rntA1 TYR 42 HA 0.11 0.18 0.79 -0.75 4.56 4.89 6rntA1 TYR 42 HB2 -0.05 0.07 -0.21 -0.04 3.06 2.82 6rntA1 TYR 42 HB3 -0.05 -0.07 -0.30 -0.04 2.98 2.52 6rntA1 TYR 42 HD2 -0.04 0.00 -0.20 -0.04 7.15 6.88 6rntA1 TYR 42 HE2 -0.20 -0.01 -0.18 -0.04 6.85 6.41 6rntA1 ASN 43 H -0.33 0.24 0.09 -0.55 8.53 7.99 6rntA1 ASN 43 HA -0.11 0.08 0.70 -0.75 4.76 4.68 6rntA1 ASN 43 HB2 0.02 0.02 0.12 -0.04 2.88 3.00 6rntA1 ASN 43 HB3 0.01 0.02 0.01 -0.04 2.79 2.79 6rntA1 ASN 43 HD21 0.02 0.05 -0.12 -0.04 7.03 6.94 6rntA1 ASN 43 HD22 0.04 0.02 -0.05 -0.04 7.74 7.70 6rntA1 ASN 44 H -0.07 0.21 0.06 -0.55 8.53 8.19 6rntA1 ASN 44 HA -0.51 0.11 0.59 -0.75 4.76 4.19 6rntA1 ASN 44 HB2 0.16 0.05 -0.01 -0.04 2.88 3.04 6rntA1 ASN 44 HB3 0.05 0.06 0.17 -0.04 2.79 3.04 6rntA1 ASN 44 HD21 -0.33 0.45 0.01 -0.04 7.03 7.12 6rntA1 ASN 44 HD22 -0.01 0.02 0.04 -0.04 7.74 7.75 6rntA1 TYR 45 H -0.45 0.49 -0.22 -0.55 8.29 7.56 6rntA1 TYR 45 HA -0.11 0.13 0.46 -0.75 4.56 4.29 6rntA1 TYR 45 HB2 -0.07 0.04 0.07 -0.04 3.06 3.06 6rntA1 TYR 45 HB3 -0.09 -0.02 0.01 -0.04 2.98 2.84 6rntA1 TYR 45 HD2 -0.08 -0.01 -0.12 -0.04 7.15 6.89 6rntA1 TYR 45 HE2 0.01 0.00 0.00 -0.04 6.85 6.83 6rntA1 GLU 46 H -0.74 0.05 -0.25 -0.55 8.60 7.11 6rntA1 GLU 46 HA -0.20 0.17 0.57 -0.75 4.29 4.08 6rntA1 GLU 46 HB2 -1.53 -0.11 -0.08 -0.04 2.09 0.33 6rntA1 GLU 46 HB3 -0.72 0.06 0.07 -0.04 1.99 1.35 6rntA1 GLU 46 HG2 -0.73 -0.10 0.04 -0.04 2.34 1.51 6rntA1 GLU 46 HG3 -0.51 0.03 0.01 -0.04 2.34 1.83 6rntA1 GLY 47 H -0.34 0.31 -0.46 -0.55 8.43 7.40 6rntA1 GLY 47 HA2 -0.16 0.06 0.26 -0.51 4.01 3.66 6rntA1 GLY 47 HA3 -0.14 0.06 0.38 -0.51 4.01 3.79 6rntA1 PHE 48 H -0.60 -0.10 -0.20 -0.55 8.34 6.90 6rntA1 PHE 48 HA -0.23 0.07 0.37 -0.75 4.62 4.08 6rntA1 PHE 48 HB2 -1.26 -0.05 -0.08 -0.04 3.15 1.71 6rntA1 PHE 48 HB3 -0.59 0.05 -0.12 -0.04 3.06 2.36 6rntA1 PHE 48 HD2 -0.24 0.03 -0.13 -0.04 7.28 6.91 6rntA1 PHE 48 HE2 -0.06 0.02 -0.12 -0.04 7.38 7.18 6rntA1 PHE 48 HZ 0.07 0.15 -0.56 -0.04 7.32 6.95 6rntA1 ASP 49 H -0.01 0.11 0.09 -0.55 8.40 8.04 6rntA1 ASP 49 HA -0.01 0.16 0.56 -0.75 4.63 4.58 6rntA1 ASP 49 HB2 0.03 0.00 0.04 -0.04 2.71 2.74 6rntA1 ASP 49 HB3 0.01 0.03 0.10 -0.04 2.70 2.80 6rntA1 PHE 50 H 0.04 0.34 0.15 -0.55 8.34 8.33 6rntA1 PHE 50 HA -0.01 0.16 0.72 -0.75 4.62 4.74 6rntA1 PHE 50 HB2 -0.01 0.03 0.11 -0.04 3.15 3.24 6rntA1 PHE 50 HB3 -0.02 -0.01 0.03 -0.04 3.06 3.02 6rntA1 PHE 50 HD2 -0.51 0.10 -0.16 -0.04 7.28 6.67 6rntA1 PHE 50 HE2 -0.30 -0.04 -0.22 -0.04 7.38 6.78 6rntA1 PHE 50 HZ -0.37 -0.03 -0.24 -0.04 7.32 6.64 6rntA1 SER 51 H 0.16 0.21 0.15 -0.55 8.46 8.42 6rntA1 SER 51 HA 0.11 0.16 0.60 -0.75 4.49 4.61 6rntA1 SER 51 HB2 0.06 -0.01 0.13 -0.04 3.95 4.09 6rntA1 SER 51 HB3 0.08 0.03 0.02 -0.04 3.93 4.02 6rntA1 VAL 52 H 0.19 0.11 -0.26 -0.55 8.24 7.74 6rntA1 VAL 52 HA 0.09 0.05 0.60 -0.75 4.13 4.11 6rntA1 VAL 52 HB 0.08 -0.03 -0.04 -0.04 2.12 2.09 6rntA1 VAL 52 HG13 0.14 0.02 -0.30 -0.04 0.97 0.78 6rntA1 VAL 52 HG23 0.04 0.02 -0.12 -0.04 0.95 0.85 6rntA1 SER 53 H 0.06 0.08 0.10 -0.55 8.46 8.15 6rntA1 SER 53 HA 0.07 0.16 0.52 -0.75 4.49 4.49 6rntA1 SER 53 HB2 -0.04 0.03 0.10 -0.04 3.95 4.00 6rntA1 SER 53 HB3 0.02 -0.02 0.07 -0.04 3.93 3.96 6rntA1 SER 54 H -0.24 0.07 0.12 -0.55 8.46 7.85 6rntA1 SER 54 HA -1.05 0.20 0.16 -0.75 4.49 3.04 6rntA1 SER 54 HB2 -0.49 -0.09 0.16 -0.04 3.95 3.49 6rntA1 SER 54 HB3 -0.83 0.03 0.07 -0.04 3.93 3.16 6rntA1 PRO 55 HA -0.30 0.04 0.41 -0.51 4.44 4.08 6rntA1 PRO 55 HB2 -0.14 0.04 -0.08 -0.04 2.28 2.06 6rntA1 PRO 55 HB3 -0.21 0.06 0.11 -0.04 2.02 1.94 6rntA1 PRO 55 HG2 0.07 0.07 0.10 -0.04 2.03 2.22 6rntA1 PRO 55 HG3 -0.03 0.04 0.11 -0.04 2.03 2.10 6rntA1 PRO 55 HD2 0.01 0.03 0.24 -0.04 3.68 3.92 6rntA1 PRO 55 HD3 -0.04 0.13 0.33 -0.04 3.65 4.03 6rntA1 TYR 56 H -0.25 0.23 0.27 -0.55 8.29 7.99 6rntA1 TYR 56 HA -0.13 0.29 0.92 -0.75 4.56 4.88 6rntA1 TYR 56 HB2 0.15 0.13 0.05 -0.04 3.06 3.36 6rntA1 TYR 56 HB3 -0.05 0.02 -0.01 -0.04 2.98 2.90 6rntA1 TYR 56 HD2 0.04 0.03 -0.15 -0.04 7.15 7.03 6rntA1 TYR 56 HE2 0.10 0.04 -0.20 -0.04 6.85 6.75 6rntA1 TYR 57 H -0.17 0.64 0.40 -0.55 8.29 8.61 6rntA1 TYR 57 HA -0.09 0.17 1.00 -0.75 4.56 4.90 6rntA1 TYR 57 HB2 -1.09 -0.03 -0.09 -0.04 3.06 1.80 6rntA1 TYR 57 HB3 -0.32 0.05 -0.10 -0.04 2.98 2.57 6rntA1 TYR 57 HD2 -0.12 0.02 -0.37 -0.04 7.15 6.64 6rntA1 TYR 57 HE2 -0.00 -0.03 -0.17 -0.04 6.85 6.61 6rntA1 GLU 58 H -0.03 0.72 0.31 -0.55 8.60 9.05 6rntA1 GLU 58 HA -0.23 0.35 1.39 -0.75 4.29 5.05 6rntA1 GLU 58 HB2 -0.15 -0.04 -0.08 -0.04 2.09 1.79 6rntA1 GLU 58 HB3 -0.26 -0.07 -0.10 -0.04 1.99 1.52 6rntA1 GLU 58 HG2 0.02 0.05 -0.11 -0.04 2.34 2.27 6rntA1 GLU 58 HG3 -0.22 -0.03 -0.02 -0.04 2.34 2.02 6rntA1 TRP 59 H 0.02 0.48 0.32 -0.55 7.97 8.24 6rntA1 TRP 59 HA -0.07 0.11 0.71 -0.75 4.62 4.62 6rntA1 TRP 59 HB2 0.27 0.04 -0.19 -0.04 3.23 3.30 6rntA1 TRP 59 HB3 0.21 -0.05 -0.01 -0.04 3.23 3.34 6rntA1 TRP 59 HD1 0.01 -0.18 -0.25 -0.04 7.22 6.76 6rntA1 TRP 59 HE1 0.04 -0.13 0.10 -0.04 10.20 10.17 6rntA1 TRP 59 HE3 0.21 -0.04 -0.07 -0.04 7.59 7.66 6rntA1 TRP 59 HZ2 0.13 -0.02 0.01 -0.04 7.44 7.52 6rntA1 TRP 59 HZ3 0.27 0.19 -0.30 -0.04 7.13 7.25 6rntA1 TRP 59 HH2 0.19 0.07 -0.08 -0.04 7.19 7.33 6rntA1 PRO 60 HA -0.53 0.26 0.68 -0.51 4.44 4.34 6rntA1 PRO 60 HB2 -1.12 -0.10 -0.01 -0.04 2.28 1.01 6rntA1 PRO 60 HB3 -0.81 0.32 0.12 -0.04 2.02 1.62 6rntA1 PRO 60 HG2 -2.34 -0.03 0.04 -0.04 2.03 -0.34 6rntA1 PRO 60 HG3 -1.85 0.07 0.03 -0.04 2.03 0.24 6rntA1 PRO 60 HD2 -2.22 0.10 0.18 -0.04 3.68 1.70 6rntA1 PRO 60 HD3 -1.13 0.15 0.22 -0.04 3.65 2.84 6rntA1 ILE 61 H -0.32 0.51 0.18 -0.55 8.25 8.08 6rntA1 ILE 61 HA -0.15 0.11 0.66 -0.75 4.18 4.05 6rntA1 ILE 61 HB -0.24 0.02 -0.13 -0.04 1.89 1.50 6rntA1 ILE 61 HG12 -0.57 0.02 -0.29 -0.04 1.49 0.60 6rntA1 ILE 61 HG13 -0.16 0.05 0.01 -0.04 1.21 1.06 6rntA1 ILE 61 HG23 -0.52 -0.02 -0.27 -0.04 0.93 0.08 6rntA1 ILE 61 HD13 -0.53 -0.03 -0.24 -0.04 0.88 0.03 6rntA1 LEU 62 H -0.01 0.25 0.09 -0.55 8.37 8.15 6rntA1 LEU 62 HA 0.04 0.13 0.77 -0.75 4.35 4.53 6rntA1 LEU 62 HB2 0.07 0.17 0.08 -0.04 1.64 1.91 6rntA1 LEU 62 HB3 0.06 -0.11 0.01 -0.04 1.64 1.55 6rntA1 LEU 62 HG -0.00 -0.00 -0.19 -0.04 1.64 1.40 6rntA1 LEU 62 HD13 0.11 0.00 -0.21 -0.04 0.93 0.79 6rntA1 LEU 62 HD23 0.01 0.03 -0.17 -0.04 0.89 0.73 6rntA1 SER 63 H 0.10 0.16 0.17 -0.55 8.46 8.34 6rntA1 SER 63 HA 0.15 0.12 0.38 -0.75 4.49 4.39 6rntA1 SER 63 HB2 -0.04 0.06 0.07 -0.04 3.95 4.00 6rntA1 SER 63 HB3 0.02 -0.02 0.14 -0.04 3.93 4.03 6rntA1 SER 64 H 0.07 -0.01 -0.36 -0.55 8.46 7.61 6rntA1 SER 64 HA 0.03 0.12 0.35 -0.75 4.49 4.24 6rntA1 SER 64 HB2 0.03 0.07 0.05 -0.04 3.95 4.06 6rntA1 SER 64 HB3 0.03 0.01 0.06 -0.04 3.93 4.00 6rntA1 GLY 65 H 0.11 0.43 -0.28 -0.55 8.43 8.14 6rntA1 GLY 65 HA2 0.11 0.00 0.27 -0.51 4.01 3.88 6rntA1 GLY 65 HA3 0.07 0.15 0.63 -0.51 4.01 4.34 6rntA1 ASP 66 H 0.06 -0.08 -0.36 -0.55 8.40 7.47 6rntA1 ASP 66 HA 0.06 0.14 0.42 -0.75 4.63 4.49 6rntA1 ASP 66 HB2 0.05 -0.11 -0.11 -0.04 2.71 2.51 6rntA1 ASP 66 HB3 0.05 0.14 -0.05 -0.04 2.70 2.79 6rntA1 VAL 67 H 0.08 0.14 0.12 -0.55 8.24 8.03 6rntA1 VAL 67 HA 0.20 0.06 0.56 -0.75 4.13 4.19 6rntA1 VAL 67 HB 0.12 -0.03 0.09 -0.04 2.12 2.26 6rntA1 VAL 67 HG13 0.31 0.05 -0.07 -0.04 0.97 1.22 6rntA1 VAL 67 HG23 0.11 0.01 -0.06 -0.04 0.95 0.97 6rntA1 TYR 68 H 0.28 0.19 0.13 -0.55 8.29 8.34 6rntA1 TYR 68 HA -0.06 -0.03 0.30 -0.75 4.56 4.02 6rntA1 TYR 68 HB2 -0.44 0.04 0.01 -0.04 3.06 2.62 6rntA1 TYR 68 HB3 -0.77 0.06 0.09 -0.04 2.98 2.32 6rntA1 TYR 68 HD2 -0.53 0.06 -0.13 -0.04 7.15 6.51 6rntA1 TYR 68 HE2 0.01 0.13 -0.51 -0.04 6.85 6.44 6rntA1 SER 69 H -0.47 0.11 0.18 -0.55 8.46 7.73 6rntA1 SER 69 HA -0.10 0.16 0.66 -0.75 4.49 4.45 6rntA1 SER 69 HB2 -0.04 -0.02 0.12 -0.04 3.95 3.97 6rntA1 SER 69 HB3 -0.01 0.10 -0.24 -0.04 3.93 3.74 6rntA1 GLY 70 H -1.84 0.11 -0.02 -0.55 8.43 6.13 6rntA1 GLY 70 HA2 -0.15 -0.09 0.29 -0.51 4.01 3.56 6rntA1 GLY 70 HA3 -0.14 0.21 0.82 -0.51 4.01 4.39 6rntA1 GLY 71 H 0.04 0.00 0.16 -0.55 8.43 8.09 6rntA1 GLY 71 HA2 0.05 -0.02 0.36 -0.51 4.01 3.88 6rntA1 GLY 71 HA3 0.01 0.23 0.77 -0.51 4.01 4.51 6rntA1 SER 72 H 0.07 0.10 0.16 -0.55 8.46 8.24 6rntA1 SER 72 HA 0.11 0.13 0.64 -0.75 4.49 4.61 6rntA1 SER 72 HB2 0.05 0.02 0.15 -0.04 3.95 4.13 6rntA1 SER 72 HB3 0.05 0.01 0.16 -0.04 3.93 4.11 6rntA1 PRO 73 HA -0.33 0.10 0.44 -0.51 4.44 4.14 6rntA1 PRO 73 HB2 -0.51 0.09 -0.04 -0.04 2.28 1.78 6rntA1 PRO 73 HB3 -0.77 -0.01 0.05 -0.04 2.02 1.24 6rntA1 PRO 73 HG2 -0.01 0.18 0.00 -0.04 2.03 2.16 6rntA1 PRO 73 HG3 0.13 0.00 0.04 -0.04 2.03 2.16 6rntA1 PRO 73 HD2 0.06 0.03 0.23 -0.04 3.68 3.96 6rntA1 PRO 73 HD3 0.14 0.18 0.27 -0.04 3.65 4.20 6rntA1 GLY 74 H -0.01 -0.02 -0.23 -0.55 8.43 7.63 6rntA1 GLY 74 HA2 0.01 0.01 0.29 -0.51 4.01 3.80 6rntA1 GLY 74 HA3 -0.02 0.05 0.38 -0.51 4.01 3.90 6rntA1 ALA 75 H 0.03 0.05 0.23 -0.55 8.40 8.16 6rntA1 ALA 75 HA 0.18 0.30 0.87 -0.75 4.34 4.92 6rntA1 ALA 75 HB3 0.08 -0.05 0.10 -0.04 1.41 1.50 6rntA1 ASP 76 H -0.02 0.11 0.14 -0.55 8.40 8.09 6rntA1 ASP 76 HA -0.02 0.22 1.04 -0.75 4.63 5.12 6rntA1 ASP 76 HB2 -0.01 0.20 0.14 -0.04 2.71 3.00 6rntA1 ASP 76 HB3 -0.04 0.04 0.05 -0.04 2.70 2.70 6rntA1 ARG 77 H -0.15 0.73 0.43 -0.55 8.46 8.92 6rntA1 ARG 77 HA -0.25 0.18 1.04 -0.75 4.34 4.56 6rntA1 ARG 77 HB2 -0.31 -0.09 -0.17 -0.04 1.90 1.29 6rntA1 ARG 77 HB3 -0.22 0.02 -0.08 -0.04 1.80 1.49 6rntA1 ARG 77 HG2 -0.04 -0.06 -0.57 -0.04 1.67 0.96 6rntA1 ARG 77 HG3 0.02 0.00 -0.25 -0.04 1.67 1.40 6rntA1 ARG 77 HD2 -0.16 -0.03 -0.30 -0.04 3.22 2.70 6rntA1 ARG 77 HD3 -0.31 0.10 -0.28 -0.04 3.22 2.69 6rntA1 VAL 78 H -0.11 0.71 0.36 -0.55 8.24 8.64 6rntA1 VAL 78 HA -0.22 0.15 0.93 -0.75 4.13 4.23 6rntA1 VAL 78 HB 0.05 0.00 -0.06 -0.04 2.12 2.07 6rntA1 VAL 78 HG13 -0.16 0.00 -0.05 -0.04 0.97 0.72 6rntA1 VAL 78 HG23 0.31 0.02 -0.16 -0.04 0.95 1.08 6rntA1 VAL 79 H -0.26 0.59 0.38 -0.55 8.24 8.40 6rntA1 VAL 79 HA -0.33 0.41 1.14 -0.75 4.13 4.60 6rntA1 VAL 79 HB -0.72 -0.11 0.01 -0.04 2.12 1.25 6rntA1 VAL 79 HG13 -0.53 0.01 -0.18 -0.04 0.97 0.24 6rntA1 VAL 79 HG23 -0.71 -0.01 -0.31 -0.04 0.95 -0.11 6rntA1 PHE 80 H -0.58 0.71 0.37 -0.55 8.34 8.29 6rntA1 PHE 80 HA -0.05 0.18 0.92 -0.75 4.62 4.91 6rntA1 PHE 80 HB2 0.01 0.02 -0.11 -0.04 3.15 3.03 6rntA1 PHE 80 HB3 -0.03 -0.06 -0.25 -0.04 3.06 2.67 6rntA1 PHE 80 HD2 0.14 0.07 -0.28 -0.04 7.28 7.17 6rntA1 PHE 80 HE2 -0.08 0.01 -0.20 -0.04 7.38 7.07 6rntA1 PHE 80 HZ -0.07 0.12 -0.39 -0.04 7.32 6.94 6rntA1 ASN 81 H 0.24 0.30 0.21 -0.55 8.53 8.73 6rntA1 ASN 81 HA 0.19 0.32 1.00 -0.75 4.76 5.51 6rntA1 ASN 81 HB2 -0.01 0.27 0.25 -0.04 2.88 3.36 6rntA1 ASN 81 HB3 0.18 -0.06 -0.09 -0.04 2.79 2.78 6rntA1 ASN 81 HD21 0.05 -0.08 -0.02 -0.04 7.03 6.94 6rntA1 ASN 81 HD22 0.05 0.31 0.03 -0.04 7.74 8.08 6rntA1 GLU 82 H 0.15 0.37 0.14 -0.55 8.60 8.71 6rntA1 GLU 82 HA 0.36 0.13 0.42 -0.75 4.29 4.44 6rntA1 GLU 82 HB2 0.19 0.06 0.11 -0.04 2.09 2.41 6rntA1 GLU 82 HB3 0.13 0.01 0.03 -0.04 1.99 2.12 6rntA1 GLU 82 HG2 0.16 -0.00 0.02 -0.04 2.34 2.48 6rntA1 GLU 82 HG3 0.24 0.02 0.08 -0.04 2.34 2.63 6rntA1 ASN 83 H 0.11 0.06 -0.29 -0.55 8.53 7.86 6rntA1 ASN 83 HA 0.04 0.21 0.63 -0.75 4.76 4.89 6rntA1 ASN 83 HB2 0.03 -0.03 0.03 -0.04 2.88 2.87 6rntA1 ASN 83 HB3 -0.01 0.02 0.09 -0.04 2.79 2.85 6rntA1 ASN 83 HD21 0.03 0.01 -0.02 -0.04 7.03 7.01 6rntA1 ASN 83 HD22 -0.00 0.01 0.05 -0.04 7.74 7.76 6rntA1 ASN 84 H 0.05 0.45 -0.55 -0.55 8.53 7.94 6rntA1 ASN 84 HA -0.39 0.05 0.21 -0.75 4.76 3.89 6rntA1 ASN 84 HB2 -1.88 0.03 -0.19 -0.04 2.88 0.81 6rntA1 ASN 84 HB3 -0.53 0.16 -0.04 -0.04 2.79 2.34 6rntA1 ASN 84 HD21 -0.34 -0.04 -0.03 -0.04 7.03 6.58 6rntA1 ASN 84 HD22 -0.44 0.01 -0.02 -0.04 7.74 7.26 6rntA1 GLN 85 H 0.02 -0.03 -0.21 -0.55 8.47 7.71 6rntA1 GLN 85 HA -0.05 0.20 0.80 -0.75 4.36 4.56 6rntA1 GLN 85 HB2 0.03 -0.11 -0.05 -0.04 2.15 1.98 6rntA1 GLN 85 HB3 0.01 0.08 -0.08 -0.04 2.02 1.99 6rntA1 GLN 85 HG2 -0.03 0.06 -0.08 -0.04 2.40 2.31 6rntA1 GLN 85 HG3 -0.02 0.05 -0.27 -0.04 2.39 2.10 6rntA1 GLN 85 HE21 0.02 -0.00 -0.00 -0.04 6.97 6.94 6rntA1 GLN 85 HE22 0.00 0.02 -0.02 -0.04 7.69 7.66 6rntA1 LEU 86 H -0.03 0.15 0.11 -0.55 8.37 8.06 6rntA1 LEU 86 HA -0.01 0.08 0.44 -0.75 4.35 4.11 6rntA1 LEU 86 HB2 -0.04 0.01 0.05 -0.04 1.64 1.62 6rntA1 LEU 86 HB3 -0.03 0.01 0.09 -0.04 1.64 1.67 6rntA1 LEU 86 HG -0.11 0.02 -0.41 -0.04 1.64 1.10 6rntA1 LEU 86 HD13 -0.12 0.03 -0.03 -0.04 0.93 0.76 6rntA1 LEU 86 HD23 -0.05 -0.01 -0.10 -0.04 0.89 0.69 6rntA1 ALA 87 H -0.20 0.70 0.47 -0.55 8.40 8.82 6rntA1 ALA 87 HA -0.24 0.04 0.70 -0.75 4.34 4.09 6rntA1 ALA 87 HB3 -0.79 -0.00 -0.08 -0.04 1.41 0.49 6rntA1 GLY 88 H -0.41 0.40 0.33 -0.55 8.43 8.21 6rntA1 GLY 88 HA2 -0.15 0.10 0.34 -0.51 4.01 3.78 6rntA1 GLY 88 HA3 -0.18 0.11 0.32 -0.51 4.01 3.75 6rntA1 VAL 89 H -0.18 0.29 0.15 -0.55 8.24 7.96 6rntA1 VAL 89 HA -0.31 0.30 1.01 -0.75 4.13 4.39 6rntA1 VAL 89 HB -0.34 -0.03 0.12 -0.04 2.12 1.83 6rntA1 VAL 89 HG13 -0.28 0.02 -0.07 -0.04 0.97 0.60 6rntA1 VAL 89 HG23 -0.88 -0.01 -0.14 -0.04 0.95 -0.12 6rntA1 ILE 90 H -0.27 0.57 0.29 -0.55 8.25 8.29 6rntA1 ILE 90 HA -0.17 0.09 0.88 -0.75 4.18 4.23 6rntA1 ILE 90 HB -0.22 0.07 -0.05 -0.04 1.89 1.65 6rntA1 ILE 90 HG12 -0.47 0.00 -0.13 -0.04 1.49 0.86 6rntA1 ILE 90 HG13 -0.50 0.03 -0.35 -0.04 1.21 0.34 6rntA1 ILE 90 HG23 -0.37 -0.03 -0.32 -0.04 0.93 0.17 6rntA1 ILE 90 HD13 -1.29 0.00 -0.22 -0.04 0.88 -0.67 6rntA1 THR 91 H 0.09 0.75 0.34 -0.55 8.28 8.92 6rntA1 THR 91 HA 0.08 0.28 0.92 -0.75 4.39 4.93 6rntA1 THR 91 HB 0.05 -0.01 -0.29 -0.04 4.32 4.02 6rntA1 THR 91 HG23 0.06 0.04 -0.18 -0.04 1.22 1.11 6rntA1 HIS 92 H 0.11 0.60 0.31 -0.55 8.41 8.88 6rntA1 HIS 92 HA -0.11 0.34 0.69 -0.75 4.63 4.80 6rntA1 HIS 92 HB2 -0.02 -0.12 0.20 -0.04 3.26 3.28 6rntA1 HIS 92 HB3 -0.08 0.05 0.07 -0.04 3.20 3.20 6rntA1 HIS 92 HD2 0.00 -0.02 0.06 -0.04 6.97 6.96 6rntA1 HIS 92 HE1 -0.51 0.11 -0.04 -0.04 7.75 7.27 6rntA1 THR 93 H 0.11 -0.02 -0.14 -0.55 8.28 7.68 6rntA1 THR 93 HA 0.05 0.03 0.39 -0.75 4.39 4.11 6rntA1 THR 93 HB 0.06 -0.02 -0.08 -0.04 4.32 4.23 6rntA1 THR 93 HG23 0.03 -0.01 -0.14 -0.04 1.22 1.07 6rntA1 GLY 94 H 0.04 0.11 0.16 -0.55 8.43 8.19 6rntA1 GLY 94 HA2 0.03 -0.03 0.28 -0.51 4.01 3.79 6rntA1 GLY 94 HA3 0.04 0.07 0.53 -0.51 4.01 4.15 6rntA1 ALA 95 H 0.05 0.57 -0.13 -0.55 8.40 8.34 6rntA1 ALA 95 HA 0.06 0.11 0.76 -0.75 4.34 4.52 6rntA1 ALA 95 HB3 0.09 0.03 -0.35 -0.04 1.41 1.14 6rntA1 SER 96 H 0.04 0.09 0.06 -0.55 8.46 8.10 6rntA1 SER 96 HA 0.01 0.10 0.31 -0.75 4.49 4.15 6rntA1 SER 96 HB2 0.00 -0.01 -0.05 -0.04 3.95 3.84 6rntA1 SER 96 HB3 0.01 0.02 0.07 -0.04 3.93 3.98 6rntA1 GLY 97 H -0.02 0.08 0.18 -0.55 8.43 8.13 6rntA1 GLY 97 HA2 -0.05 0.04 0.35 -0.51 4.01 3.84 6rntA1 GLY 97 HA3 -0.03 -0.04 0.42 -0.51 4.01 3.85 6rntA1 ASN 98 H -0.05 0.08 0.18 -0.55 8.53 8.19 6rntA1 ASN 98 HA -0.38 0.19 0.68 -0.75 4.76 4.49 6rntA1 ASN 98 HB2 -0.09 0.03 0.15 -0.04 2.88 2.92 6rntA1 ASN 98 HB3 -0.13 -0.04 0.02 -0.04 2.79 2.61 6rntA1 ASN 98 HD21 -0.01 -0.00 0.00 -0.04 7.03 6.98 6rntA1 ASN 98 HD22 -0.02 0.01 0.02 -0.04 7.74 7.70 6rntA1 ASN 99 H -0.01 0.45 -0.21 -0.55 8.53 8.21 6rntA1 ASN 99 HA 0.10 0.05 0.52 -0.75 4.76 4.68 6rntA1 ASN 99 HB2 0.07 0.04 0.00 -0.04 2.88 2.94 6rntA1 ASN 99 HB3 0.13 -0.09 0.17 -0.04 2.79 2.96 6rntA1 ASN 99 HD21 0.04 -0.07 -0.03 -0.04 7.03 6.93 6rntA1 ASN 99 HD22 0.04 0.17 0.02 -0.04 7.74 7.94 6rntA1 PHE 100 H 0.23 0.12 0.13 -0.55 8.34 8.26 6rntA1 PHE 100 HA 0.12 0.35 0.81 -0.75 4.62 5.15 6rntA1 PHE 100 HB2 0.25 -0.10 -0.08 -0.04 3.15 3.17 6rntA1 PHE 100 HB3 0.21 0.02 -0.17 -0.04 3.06 3.08 6rntA1 PHE 100 HD2 -0.05 -0.08 -0.29 -0.04 7.28 6.82 6rntA1 PHE 100 HE2 -0.17 -0.00 -0.15 -0.04 7.38 7.02 6rntA1 PHE 100 HZ 0.08 0.01 -0.14 -0.04 7.32 7.22 6rntA1 VAL 101 H 0.26 0.66 0.31 -0.55 8.24 8.93 6rntA1 VAL 101 HA 0.32 0.17 0.94 -0.75 4.13 4.80 6rntA1 VAL 101 HB 0.07 -0.01 0.10 -0.04 2.12 2.24 6rntA1 VAL 101 HG13 0.12 -0.00 -0.23 -0.04 0.97 0.81 6rntA1 VAL 101 HG23 0.07 0.00 -0.17 -0.04 0.95 0.81 6rntA1 GLU 102 H -0.13 0.14 0.15 -0.55 8.60 8.20 6rntA1 GLU 102 HA -0.36 0.05 0.82 -0.75 4.29 4.05 6rntA1 GLU 102 HB2 -0.20 -0.03 0.12 -0.04 2.09 1.94 6rntA1 GLU 102 HB3 -0.20 0.24 0.10 -0.04 1.99 2.09 6rntA1 GLU 102 HG2 -0.94 -0.01 -0.01 -0.04 2.34 1.34 6rntA1 GLU 102 HG3 -1.46 -0.07 -0.01 -0.04 2.34 0.75 6rntA1 CYS 103 H -0.09 0.49 0.35 -0.55 8.50 8.71 6rntA1 CYS 103 HA 0.03 0.11 0.69 -0.75 4.58 4.67 6rntA1 CYS 103 HB2 0.06 0.07 0.01 -0.04 2.97 3.06 6rntA1 CYS 103 HB3 0.14 -0.09 -0.29 -0.04 2.97 2.69 6rntA1 THR 104 H 0.05 0.54 0.24 -0.55 8.28 8.56 6rntA1 THR 104 HA 0.01 0.26 0.71 -0.75 4.39 4.62 6rntA1 THR 104 HB -0.00 0.02 0.06 -0.04 4.32 4.36 6rntA1 THR 104 HG23 0.00 0.03 -0.08 -0.04 1.22 1.13