============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 11 rings ring int. center anis. iso. TRP 36 1.040 -7.257 -7.787 11.870 -99.200 -91.000 TRP6 36 1.020 -9.537 -8.100 12.490 -99.200 -91.000 TYR 37 0.840 -6.950 0.097 15.650 -99.200 -91.000 TYR 50 0.840 3.467 -4.863 10.787 -99.200 -91.000 TYR 51 0.840 2.927 -3.740 6.020 -99.200 -91.000 PHE 63 1.000 -3.467 -11.793 19.937 -99.200 -91.000 TYR 87 0.840 -9.033 -8.180 20.480 -99.200 -91.000 TYR 88 0.840 -11.860 -0.490 17.990 -99.200 -91.000 TRP 92 1.040 -6.110 4.493 1.070 -99.200 -91.000 TRP6 92 1.020 -5.153 6.257 2.353 -99.200 -91.000 PHE 101 1.000 -10.387 3.983 11.117 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2rheA1 GLU 1 HA 0.11 0.06 -0.29 -0.75 4.29 3.42 2rheA1 GLU 1 HB2 0.08 0.07 -0.09 -0.04 2.09 2.11 2rheA1 GLU 1 HB3 0.05 0.01 -0.03 -0.04 1.99 1.98 2rheA1 GLU 1 HG2 0.04 -0.25 0.14 -0.04 2.34 2.23 2rheA1 GLU 1 HG3 0.04 0.07 0.09 -0.04 2.34 2.49 2rheA1 SER 2 H 0.04 0.15 0.07 -0.55 8.46 8.17 2rheA1 SER 2 HA 0.02 -0.01 0.30 -0.75 4.49 4.04 2rheA1 SER 2 HB2 0.01 -0.04 0.14 -0.04 3.95 4.02 2rheA1 SER 2 HB3 0.02 -0.02 -0.03 -0.04 3.93 3.86 2rheA1 VAL 3 H 0.03 0.31 -0.82 -0.55 8.24 7.21 2rheA1 VAL 3 HA -0.02 0.07 0.48 -0.75 4.13 3.90 2rheA1 VAL 3 HB -0.04 -0.05 0.13 -0.04 2.12 2.12 2rheA1 VAL 3 HG13 -0.09 -0.03 -0.08 -0.04 0.97 0.73 2rheA1 VAL 3 HG23 -0.03 0.04 0.02 -0.04 0.95 0.94 2rheA1 LEU 4 H -0.01 0.43 -0.06 -0.55 8.37 8.18 2rheA1 LEU 4 HA -0.03 0.29 0.83 -0.75 4.35 4.68 2rheA1 LEU 4 HB2 -0.05 -0.01 -0.48 -0.04 1.64 1.05 2rheA1 LEU 4 HB3 -0.09 -0.00 -0.21 -0.04 1.64 1.30 2rheA1 LEU 4 HG -0.10 -0.06 -0.48 -0.04 1.64 0.96 2rheA1 LEU 4 HD13 -0.17 0.02 -0.39 -0.04 0.93 0.35 2rheA1 LEU 4 HD23 -0.08 0.02 -0.27 -0.04 0.89 0.52 2rheA1 THR 5 H -0.01 0.68 0.36 -0.55 8.28 8.76 2rheA1 THR 5 HA 0.00 0.14 0.95 -0.75 4.39 4.73 2rheA1 THR 5 HB 0.01 -0.08 0.15 -0.04 4.32 4.36 2rheA1 THR 5 HG23 0.01 0.01 -0.11 -0.04 1.22 1.08 2rheA1 GLN 6 H 0.01 0.26 0.27 -0.55 8.47 8.46 2rheA1 GLN 6 HA 0.05 0.33 0.85 -0.75 4.36 4.83 2rheA1 GLN 6 HB2 -0.00 -0.07 -0.06 -0.04 2.15 1.98 2rheA1 GLN 6 HB3 0.04 0.21 -0.09 -0.04 2.02 2.14 2rheA1 GLN 6 HG2 0.01 0.17 -0.02 -0.04 2.40 2.52 2rheA1 GLN 6 HG3 -0.03 -0.18 -0.13 -0.04 2.39 2.01 2rheA1 GLN 6 HE21 0.00 0.44 0.04 -0.04 6.97 7.42 2rheA1 GLN 6 HE22 0.12 0.12 -0.11 -0.04 7.69 7.78 2rheA1 PRO 7 HA 0.01 0.07 0.39 -0.51 4.44 4.40 2rheA1 PRO 7 HB2 0.01 0.14 0.04 -0.04 2.28 2.43 2rheA1 PRO 7 HB3 0.01 -0.01 0.17 -0.04 2.02 2.15 2rheA1 PRO 7 HG2 0.02 0.05 0.12 -0.04 2.03 2.18 2rheA1 PRO 7 HG3 0.02 -0.02 0.16 -0.04 2.03 2.16 2rheA1 PRO 7 HD2 0.07 0.18 0.28 -0.04 3.68 4.16 2rheA1 PRO 7 HD3 0.05 0.10 0.24 -0.04 3.65 3.99 2rheA1 PRO 8 HA -0.00 0.33 0.56 -0.51 4.44 4.82 2rheA1 PRO 8 HB2 0.01 -0.02 0.07 -0.04 2.28 2.29 2rheA1 PRO 8 HB3 0.01 0.03 0.16 -0.04 2.02 2.17 2rheA1 PRO 8 HG2 0.01 -0.00 0.15 -0.04 2.03 2.14 2rheA1 PRO 8 HG3 0.01 0.07 0.16 -0.04 2.03 2.23 2rheA1 PRO 8 HD2 0.01 0.07 0.28 -0.04 3.68 3.99 2rheA1 PRO 8 HD3 0.01 0.13 0.31 -0.04 3.65 4.05 2rheA1 SER 9 H 0.01 0.15 -0.06 -0.55 8.46 8.01 2rheA1 SER 9 HA 0.01 0.28 1.00 -0.75 4.49 5.02 2rheA1 SER 9 HB2 0.00 -0.07 0.04 -0.04 3.95 3.88 2rheA1 SER 9 HB3 0.00 -0.02 -0.19 -0.04 3.93 3.69 2rheA1 ALA 10 H 0.01 0.68 0.37 -0.55 8.40 8.92 2rheA1 ALA 10 HA -0.01 0.10 0.67 -0.75 4.34 4.34 2rheA1 ALA 10 HB3 -0.03 0.02 0.02 -0.04 1.41 1.38 2rheA1 SER 11 H -0.02 0.27 0.24 -0.55 8.46 8.41 2rheA1 SER 11 HA -0.00 0.31 0.84 -0.75 4.49 4.88 2rheA1 SER 11 HB2 -0.00 -0.01 0.15 -0.04 3.95 4.05 2rheA1 SER 11 HB3 0.00 0.02 0.01 -0.04 3.93 3.93 2rheA1 GLY 12 H -0.01 0.51 0.35 -0.55 8.43 8.74 2rheA1 GLY 12 HA2 -0.02 0.05 0.48 -0.51 4.01 4.01 2rheA1 GLY 12 HA3 -0.03 0.06 0.28 -0.51 4.01 3.82 2rheA1 THR 13 H -0.02 0.14 0.13 -0.55 8.28 7.99 2rheA1 THR 13 HA -0.01 0.19 0.66 -0.75 4.39 4.47 2rheA1 THR 13 HB -0.01 0.11 0.04 -0.04 4.32 4.42 2rheA1 THR 13 HG23 -0.01 -0.02 -0.11 -0.04 1.22 1.04 2rheA1 PRO 14 HA -0.02 0.18 0.38 -0.51 4.44 4.47 2rheA1 PRO 14 HB2 -0.01 -0.02 0.08 -0.04 2.28 2.29 2rheA1 PRO 14 HB3 -0.01 0.03 0.11 -0.04 2.02 2.11 2rheA1 PRO 14 HG2 -0.01 0.05 0.09 -0.04 2.03 2.12 2rheA1 PRO 14 HG3 -0.01 0.04 0.03 -0.04 2.03 2.05 2rheA1 PRO 14 HD2 -0.01 0.04 0.16 -0.04 3.68 3.83 2rheA1 PRO 14 HD3 -0.01 0.31 0.19 -0.04 3.65 4.10 2rheA1 GLY 15 H -0.04 0.52 0.13 -0.55 8.43 8.49 2rheA1 GLY 15 HA2 -0.04 -0.04 0.29 -0.51 4.01 3.72 2rheA1 GLY 15 HA3 -0.03 0.11 0.52 -0.51 4.01 4.09 2rheA1 GLN 16 H -0.04 0.48 -0.18 -0.55 8.47 8.18 2rheA1 GLN 16 HA -0.04 0.10 0.59 -0.75 4.36 4.26 2rheA1 GLN 16 HB2 -0.04 0.04 0.01 -0.04 2.15 2.11 2rheA1 GLN 16 HB3 -0.04 0.07 -0.08 -0.04 2.02 1.93 2rheA1 GLN 16 HG2 -0.03 0.01 0.01 -0.04 2.40 2.35 2rheA1 GLN 16 HG3 -0.03 0.12 -0.02 -0.04 2.39 2.42 2rheA1 GLN 16 HE21 -0.02 0.00 0.04 -0.04 6.97 6.95 2rheA1 GLN 16 HE22 -0.02 0.02 0.03 -0.04 7.69 7.67 2rheA1 ARG 17 H -0.05 0.17 0.19 -0.55 8.46 8.22 2rheA1 ARG 17 HA -0.09 0.31 0.93 -0.75 4.34 4.74 2rheA1 ARG 17 HB2 -0.06 -0.05 0.13 -0.04 1.90 1.88 2rheA1 ARG 17 HB3 -0.05 -0.04 0.20 -0.04 1.80 1.87 2rheA1 ARG 17 HG2 -0.08 0.02 -0.35 -0.04 1.67 1.22 2rheA1 ARG 17 HG3 -0.09 0.05 -0.17 -0.04 1.67 1.42 2rheA1 ARG 17 HD2 -0.06 -0.00 -0.07 -0.04 3.22 3.05 2rheA1 ARG 17 HD3 -0.05 -0.03 -0.04 -0.04 3.22 3.06 2rheA1 VAL 18 H -0.12 0.52 0.24 -0.55 8.24 8.33 2rheA1 VAL 18 HA -0.07 0.13 0.84 -0.75 4.13 4.28 2rheA1 VAL 18 HB -0.12 -0.01 0.02 -0.04 2.12 1.96 2rheA1 VAL 18 HG13 -0.08 0.01 -0.13 -0.04 0.97 0.73 2rheA1 VAL 18 HG23 -0.06 -0.00 -0.25 -0.04 0.95 0.60 2rheA1 THR 19 H -0.07 0.18 0.19 -0.55 8.28 8.04 2rheA1 THR 19 HA -0.15 0.38 1.04 -0.75 4.39 4.91 2rheA1 THR 19 HB -0.05 -0.04 0.02 -0.04 4.32 4.21 2rheA1 THR 19 HG23 -0.07 0.00 -0.20 -0.04 1.22 0.91 2rheA1 ILE 20 H -0.19 0.66 0.30 -0.55 8.25 8.47 2rheA1 ILE 20 HA -0.02 0.13 0.84 -0.75 4.18 4.38 2rheA1 ILE 20 HB -0.24 -0.04 0.11 -0.04 1.89 1.68 2rheA1 ILE 20 HG12 -0.08 0.04 -0.10 -0.04 1.49 1.31 2rheA1 ILE 20 HG13 -0.19 -0.06 -0.45 -0.04 1.21 0.47 2rheA1 ILE 20 HG23 0.18 0.03 -0.09 -0.04 0.93 1.00 2rheA1 ILE 20 HD13 -0.32 0.00 -0.13 -0.04 0.88 0.39 2rheA1 SER 21 H 0.07 0.13 0.18 -0.55 8.46 8.30 2rheA1 SER 21 HA 0.18 0.24 0.95 -0.75 4.49 5.10 2rheA1 SER 21 HB2 0.08 -0.00 0.09 -0.04 3.95 4.07 2rheA1 SER 21 HB3 0.05 -0.02 0.05 -0.04 3.93 3.97 2rheA1 CYS 22 H 0.18 0.55 0.35 -0.55 8.50 9.03 2rheA1 CYS 22 HA 0.03 0.26 0.63 -0.75 4.58 4.76 2rheA1 CYS 22 HB2 -0.02 0.07 -0.19 -0.04 2.97 2.78 2rheA1 CYS 22 HB3 0.10 0.00 0.01 -0.04 2.97 3.04 2rheA1 THR 23 H 0.01 0.63 0.36 -0.55 8.28 8.73 2rheA1 THR 23 HA 0.02 0.19 1.18 -0.75 4.39 5.03 2rheA1 THR 23 HB 0.01 -0.03 0.16 -0.04 4.32 4.42 2rheA1 THR 23 HG23 0.01 0.02 -0.01 -0.04 1.22 1.20 2rheA1 GLY 24 H 0.00 0.66 0.32 -0.55 8.43 8.86 2rheA1 GLY 24 HA2 -0.02 0.27 0.89 -0.51 4.01 4.64 2rheA1 GLY 24 HA3 -0.03 -0.15 0.40 -0.51 4.01 3.72 2rheA1 SER 25 H -0.02 0.02 0.24 -0.55 8.46 8.16 2rheA1 SER 25 HA -0.00 0.29 0.91 -0.75 4.49 4.94 2rheA1 SER 25 HB2 -0.00 -0.04 0.18 -0.04 3.95 4.05 2rheA1 SER 25 HB3 -0.01 0.20 -0.12 -0.04 3.93 3.96 2rheA1 ALA 26 H 0.00 0.24 0.16 -0.55 8.40 8.26 2rheA1 ALA 26 HA 0.01 0.10 0.40 -0.75 4.34 4.09 2rheA1 ALA 26 HB3 0.01 0.04 0.08 -0.04 1.41 1.50 2rheA1 THR 27 H 0.00 0.03 -0.25 -0.55 8.28 7.51 2rheA1 THR 27 HA 0.03 0.22 0.42 -0.75 4.39 4.30 2rheA1 THR 27 HB 0.00 -0.15 0.12 -0.04 4.32 4.26 2rheA1 THR 27 HG23 0.00 0.03 -0.02 -0.04 1.22 1.20 2rheA1 ASP 28 H -0.00 0.08 -0.34 -0.55 8.40 7.59 2rheA1 ASP 28 HA 0.02 0.52 0.99 -0.75 4.63 5.40 2rheA1 ASP 28 HB2 -0.06 0.10 -0.09 -0.04 2.71 2.62 2rheA1 ASP 28 HB3 -0.07 -0.01 -0.11 -0.04 2.70 2.47 2rheA1 ILE 29 H -0.02 0.00 0.09 -0.55 8.25 7.78 2rheA1 ILE 29 HA 0.00 0.19 0.28 -0.75 4.18 3.90 2rheA1 ILE 29 HB -0.00 -0.04 -0.03 -0.04 1.89 1.77 2rheA1 ILE 29 HG12 -0.06 0.05 -0.17 -0.04 1.49 1.27 2rheA1 ILE 29 HG13 -0.05 -0.14 -0.07 -0.04 1.21 0.91 2rheA1 ILE 29 HG23 0.03 0.04 -0.39 -0.04 0.93 0.57 2rheA1 ILE 29 HD13 -0.05 0.00 -0.28 -0.04 0.88 0.52 2rheA1 GLY 30 H 0.01 0.26 -0.15 -0.55 8.43 8.01 2rheA1 GLY 30 HA2 0.02 0.20 0.32 -0.51 4.01 4.05 2rheA1 GLY 30 HA3 0.02 -0.11 0.22 -0.51 4.01 3.62 2rheA1 SER 31 H 0.03 0.24 -0.40 -0.55 8.46 7.78 2rheA1 SER 31 HA 0.03 0.12 0.88 -0.75 4.49 4.76 2rheA1 SER 31 HB2 0.06 0.06 -0.11 -0.04 3.95 3.92 2rheA1 SER 31 HB3 0.05 -0.10 -0.02 -0.04 3.93 3.82 2rheA1 ASN 32 H 0.05 0.45 0.07 -0.55 8.53 8.55 2rheA1 ASN 32 HA 0.04 0.07 0.79 -0.75 4.76 4.91 2rheA1 ASN 32 HB2 0.10 0.18 0.03 -0.04 2.88 3.15 2rheA1 ASN 32 HB3 0.13 -0.17 0.10 -0.04 2.79 2.81 2rheA1 ASN 32 HD21 0.22 -0.11 -0.12 -0.04 7.03 6.98 2rheA1 ASN 32 HD22 0.15 0.22 0.05 -0.04 7.74 8.12 2rheA1 SER 33 H 0.04 0.09 0.13 -0.55 8.46 8.18 2rheA1 SER 33 HA 0.06 0.09 0.47 -0.75 4.49 4.36 2rheA1 SER 33 HB2 0.05 0.01 0.16 -0.04 3.95 4.12 2rheA1 SER 33 HB3 -0.00 -0.06 -0.04 -0.04 3.93 3.79 2rheA1 VAL 34 H 0.06 0.11 0.19 -0.55 8.24 8.05 2rheA1 VAL 34 HA -0.06 0.34 0.94 -0.75 4.13 4.60 2rheA1 VAL 34 HB 0.09 -0.02 0.06 -0.04 2.12 2.21 2rheA1 VAL 34 HG13 -0.31 -0.00 -0.14 -0.04 0.97 0.48 2rheA1 VAL 34 HG23 -0.00 0.02 -0.08 -0.04 0.95 0.85 2rheA1 ILE 35 H -0.11 0.64 0.38 -0.55 8.25 8.61 2rheA1 ILE 35 HA 0.14 0.23 0.79 -0.75 4.18 4.59 2rheA1 ILE 35 HB 0.05 -0.02 0.09 -0.04 1.89 1.98 2rheA1 ILE 35 HG12 0.04 -0.00 0.05 -0.04 1.49 1.54 2rheA1 ILE 35 HG13 -0.02 -0.10 -0.39 -0.04 1.21 0.66 2rheA1 ILE 35 HG23 0.22 -0.01 -0.18 -0.04 0.93 0.92 2rheA1 ILE 35 HD13 0.02 -0.00 -0.09 -0.04 0.88 0.77 2rheA1 TRP 36 H 0.33 0.58 0.32 -0.55 7.97 8.65 2rheA1 TRP 36 HA 0.02 0.35 1.16 -0.75 4.62 5.39 2rheA1 TRP 36 HB2 0.05 -0.09 -0.01 -0.04 3.23 3.14 2rheA1 TRP 36 HB3 0.06 0.06 -0.05 -0.04 3.23 3.26 2rheA1 TRP 36 HD1 0.06 -0.01 -0.35 -0.04 7.22 6.87 2rheA1 TRP 36 HE1 0.04 0.04 -0.22 -0.04 10.20 10.02 2rheA1 TRP 36 HE3 0.04 0.07 -0.29 -0.04 7.59 7.37 2rheA1 TRP 36 HZ2 0.01 -0.05 -0.45 -0.04 7.44 6.91 2rheA1 TRP 36 HZ3 -0.01 0.02 -0.27 -0.04 7.13 6.82 2rheA1 TRP 36 HH2 -0.01 0.07 -0.47 -0.04 7.19 6.75 2rheA1 TYR 37 H 0.06 0.61 0.34 -0.55 8.29 8.75 2rheA1 TYR 37 HA 0.10 0.11 0.92 -0.75 4.56 4.92 2rheA1 TYR 37 HB2 0.04 0.12 -0.09 -0.04 3.06 3.09 2rheA1 TYR 37 HB3 0.07 -0.05 -0.26 -0.04 2.98 2.70 2rheA1 TYR 37 HD2 0.07 0.02 -0.41 -0.04 7.15 6.79 2rheA1 TYR 37 HE2 -0.12 0.00 -0.21 -0.04 6.85 6.48 2rheA1 GLN 38 H 0.11 0.54 0.34 -0.55 8.47 8.91 2rheA1 GLN 38 HA -0.12 0.30 1.00 -0.75 4.36 4.79 2rheA1 GLN 38 HB2 -0.06 -0.04 0.14 -0.04 2.15 2.14 2rheA1 GLN 38 HB3 -0.16 0.01 0.02 -0.04 2.02 1.84 2rheA1 GLN 38 HG2 -0.96 0.04 -0.08 -0.04 2.40 1.35 2rheA1 GLN 38 HG3 -0.19 -0.05 -0.06 -0.04 2.39 2.06 2rheA1 GLN 38 HE21 0.12 0.04 -0.09 -0.04 6.97 7.00 2rheA1 GLN 38 HE22 0.13 -0.02 -0.10 -0.04 7.69 7.66 2rheA1 GLN 39 H 0.14 0.54 0.25 -0.55 8.47 8.85 2rheA1 GLN 39 HA 0.05 0.07 0.59 -0.75 4.36 4.32 2rheA1 GLN 39 HB2 0.20 -0.03 -0.33 -0.04 2.15 1.95 2rheA1 GLN 39 HB3 0.07 -0.04 -0.14 -0.04 2.02 1.87 2rheA1 GLN 39 HG2 -0.02 0.20 -0.46 -0.04 2.40 2.08 2rheA1 GLN 39 HG3 -0.05 0.10 -0.17 -0.04 2.39 2.22 2rheA1 GLN 39 HE21 -0.15 -0.14 -0.04 -0.04 6.97 6.60 2rheA1 GLN 39 HE22 -0.10 0.77 0.08 -0.04 7.69 8.40 2rheA1 VAL 40 H 0.01 0.20 0.06 -0.55 8.24 7.96 2rheA1 VAL 40 HA 0.03 0.12 0.68 -0.75 4.13 4.21 2rheA1 VAL 40 HB -0.00 -0.02 0.10 -0.04 2.12 2.16 2rheA1 VAL 40 HG13 0.00 0.05 -0.07 -0.04 0.97 0.91 2rheA1 VAL 40 HG23 0.00 -0.01 0.01 -0.04 0.95 0.91 2rheA1 PRO 41 HA -0.04 -0.01 0.37 -0.51 4.44 4.25 2rheA1 PRO 41 HB2 -0.00 0.01 0.05 -0.04 2.28 2.30 2rheA1 PRO 41 HB3 -0.01 0.03 0.08 -0.04 2.02 2.07 2rheA1 PRO 41 HG2 0.04 0.03 0.07 -0.04 2.03 2.13 2rheA1 PRO 41 HG3 0.07 0.08 0.03 -0.04 2.03 2.17 2rheA1 PRO 41 HD2 0.02 0.09 0.17 -0.04 3.68 3.92 2rheA1 PRO 41 HD3 0.06 0.21 0.23 -0.04 3.65 4.10 2rheA1 GLY 42 H -0.06 0.11 0.16 -0.55 8.43 8.10 2rheA1 GLY 42 HA2 -0.05 -0.03 0.32 -0.51 4.01 3.74 2rheA1 GLY 42 HA3 -0.03 0.06 0.39 -0.51 4.01 3.93 2rheA1 LYS 43 H -0.04 0.42 -0.07 -0.55 8.42 8.16 2rheA1 LYS 43 HA -0.03 0.09 0.81 -0.75 4.32 4.43 2rheA1 LYS 43 HB2 -0.02 0.02 -0.01 -0.04 1.87 1.83 2rheA1 LYS 43 HB3 -0.02 -0.05 0.09 -0.04 1.79 1.76 2rheA1 LYS 43 HG2 -0.02 0.11 -0.11 -0.04 1.46 1.40 2rheA1 LYS 43 HG3 -0.02 0.09 -0.41 -0.04 1.46 1.08 2rheA1 LYS 43 HD2 -0.01 -0.03 -0.04 -0.04 1.69 1.56 2rheA1 LYS 43 HD3 -0.01 -0.03 -0.00 -0.04 1.68 1.59 2rheA1 LYS 43 HE2 -0.01 0.03 -0.06 -0.04 2.99 2.91 2rheA1 LYS 43 HE3 -0.01 -0.04 -0.02 -0.04 2.99 2.88 2rheA1 ALA 44 H -0.04 0.06 0.12 -0.55 8.40 7.99 2rheA1 ALA 44 HA -0.09 0.06 0.40 -0.75 4.34 3.95 2rheA1 ALA 44 HB3 -0.05 0.00 0.09 -0.04 1.41 1.41 2rheA1 PRO 45 HA -0.04 0.20 0.62 -0.51 4.44 4.71 2rheA1 PRO 45 HB2 -0.33 -0.05 -0.17 -0.04 2.28 1.69 2rheA1 PRO 45 HB3 -0.54 0.05 -0.04 -0.04 2.02 1.44 2rheA1 PRO 45 HG2 -0.47 -0.01 -0.00 -0.04 2.03 1.51 2rheA1 PRO 45 HG3 -0.47 0.06 0.01 -0.04 2.03 1.59 2rheA1 PRO 45 HD2 -0.16 0.06 0.18 -0.04 3.68 3.71 2rheA1 PRO 45 HD3 -0.17 0.11 0.21 -0.04 3.65 3.76 2rheA1 LYS 46 H 0.04 0.77 0.35 -0.55 8.42 9.03 2rheA1 LYS 46 HA -0.02 0.10 0.69 -0.75 4.32 4.33 2rheA1 LYS 46 HB2 -0.01 -0.03 0.18 -0.04 1.87 1.97 2rheA1 LYS 46 HB3 -0.03 0.04 -0.02 -0.04 1.79 1.74 2rheA1 LYS 46 HG2 -0.02 0.05 -0.11 -0.04 1.46 1.34 2rheA1 LYS 46 HG3 -0.02 0.00 -0.02 -0.04 1.46 1.38 2rheA1 LYS 46 HD2 -0.01 -0.01 -0.03 -0.04 1.69 1.59 2rheA1 LYS 46 HD3 -0.02 -0.01 -0.02 -0.04 1.68 1.59 2rheA1 LYS 46 HE2 -0.02 0.02 -0.01 -0.04 2.99 2.94 2rheA1 LYS 46 HE3 -0.01 -0.02 -0.03 -0.04 2.99 2.89 2rheA1 LEU 47 H -0.03 0.17 0.09 -0.55 8.37 8.05 2rheA1 LEU 47 HA 0.09 0.07 0.59 -0.75 4.35 4.35 2rheA1 LEU 47 HB2 -0.02 0.01 0.03 -0.04 1.64 1.61 2rheA1 LEU 47 HB3 -0.07 0.00 0.10 -0.04 1.64 1.63 2rheA1 LEU 47 HG -0.13 0.02 -0.31 -0.04 1.64 1.17 2rheA1 LEU 47 HD13 0.09 0.03 -0.05 -0.04 0.93 0.95 2rheA1 LEU 47 HD23 -0.10 -0.02 -0.09 -0.04 0.89 0.64 2rheA1 LEU 48 H 0.09 0.60 0.47 -0.55 8.37 8.99 2rheA1 LEU 48 HA -0.15 0.15 0.87 -0.75 4.35 4.47 2rheA1 LEU 48 HB2 0.05 0.01 -0.09 -0.04 1.64 1.57 2rheA1 LEU 48 HB3 -0.27 -0.01 -0.09 -0.04 1.64 1.22 2rheA1 LEU 48 HG -0.06 0.05 -0.15 -0.04 1.64 1.44 2rheA1 LEU 48 HD13 -0.05 -0.01 -0.19 -0.04 0.93 0.64 2rheA1 LEU 48 HD23 -0.43 0.02 -0.14 -0.04 0.89 0.30 2rheA1 ILE 49 H 0.14 0.37 0.31 -0.55 8.25 8.53 2rheA1 ILE 49 HA 0.07 0.40 0.83 -0.75 4.18 4.73 2rheA1 ILE 49 HB 0.48 -0.17 -0.05 -0.04 1.89 2.11 2rheA1 ILE 49 HG12 0.02 -0.11 -0.58 -0.04 1.49 0.78 2rheA1 ILE 49 HG13 -0.11 -0.02 -0.27 -0.04 1.21 0.78 2rheA1 ILE 49 HG23 0.30 0.02 -0.46 -0.04 0.93 0.75 2rheA1 ILE 49 HD13 0.06 0.04 -0.31 -0.04 0.88 0.63 2rheA1 TYR 50 H 0.37 0.72 0.21 -0.55 8.29 9.04 2rheA1 TYR 50 HA -0.01 0.16 0.77 -0.75 4.56 4.73 2rheA1 TYR 50 HB2 -0.43 -0.08 0.08 -0.04 3.06 2.59 2rheA1 TYR 50 HB3 -0.06 0.06 -0.03 -0.04 2.98 2.91 2rheA1 TYR 50 HD2 0.09 0.03 -0.08 -0.04 7.15 7.14 2rheA1 TYR 50 HE2 0.14 0.02 -0.25 -0.04 6.85 6.71 2rheA1 TYR 51 H -0.26 0.16 0.06 -0.55 8.29 7.70 2rheA1 TYR 51 HA 0.04 -0.00 0.34 -0.75 4.56 4.17 2rheA1 TYR 51 HB2 -0.03 0.09 0.02 -0.04 3.06 3.10 2rheA1 TYR 51 HB3 -0.03 0.02 0.19 -0.04 2.98 3.13 2rheA1 TYR 51 HD2 -0.47 0.02 -0.11 -0.04 7.15 6.56 2rheA1 TYR 51 HE2 -0.47 0.02 -0.03 -0.04 6.85 6.33 2rheA1 ASN 52 H 0.14 0.47 -0.11 -0.55 8.53 8.48 2rheA1 ASN 52 HA 0.18 0.01 0.32 -0.75 4.76 4.51 2rheA1 ASN 52 HB2 0.12 0.18 0.13 -0.04 2.88 3.28 2rheA1 ASN 52 HB3 0.13 -0.01 -0.07 -0.04 2.79 2.80 2rheA1 ASN 52 HD21 0.07 0.05 -0.14 -0.04 7.03 6.96 2rheA1 ASN 52 HD22 0.08 0.07 -0.11 -0.04 7.74 7.74 2rheA1 ASP 53 H 0.19 0.47 -0.23 -0.55 8.40 8.28 2rheA1 ASP 53 HA 0.14 0.07 0.56 -0.75 4.63 4.64 2rheA1 ASP 53 HB2 0.08 0.09 0.19 -0.04 2.71 3.03 2rheA1 ASP 53 HB3 0.11 -0.03 -0.38 -0.04 2.70 2.35 2rheA1 LEU 54 H 0.27 0.44 0.10 -0.55 8.37 8.63 2rheA1 LEU 54 HA 0.16 0.15 0.94 -0.75 4.35 4.85 2rheA1 LEU 54 HB2 0.43 0.02 0.04 -0.04 1.64 2.08 2rheA1 LEU 54 HB3 0.28 0.03 0.02 -0.04 1.64 1.94 2rheA1 LEU 54 HG 0.16 0.02 0.04 -0.04 1.64 1.82 2rheA1 LEU 54 HD13 -0.00 -0.02 -0.01 -0.04 0.93 0.85 2rheA1 LEU 54 HD23 0.08 0.02 -0.06 -0.04 0.89 0.89 2rheA1 LEU 55 H 0.14 0.13 0.18 -0.55 8.37 8.27 2rheA1 LEU 55 HA 0.02 0.28 0.85 -0.75 4.35 4.74 2rheA1 LEU 55 HB2 0.08 -0.12 0.18 -0.04 1.64 1.74 2rheA1 LEU 55 HB3 0.04 0.12 -0.02 -0.04 1.64 1.74 2rheA1 LEU 55 HG 0.07 0.07 -0.02 -0.04 1.64 1.72 2rheA1 LEU 55 HD13 0.08 0.06 -0.13 -0.04 0.93 0.91 2rheA1 LEU 55 HD23 0.07 0.03 -0.04 -0.04 0.89 0.92 2rheA1 PRO 56 HA -0.10 0.02 0.44 -0.51 4.44 4.29 2rheA1 PRO 56 HB2 -0.18 0.18 -0.20 -0.04 2.28 2.04 2rheA1 PRO 56 HB3 -0.34 -0.06 0.01 -0.04 2.02 1.59 2rheA1 PRO 56 HG2 -0.34 0.07 -0.40 -0.04 2.03 1.33 2rheA1 PRO 56 HG3 -1.23 -0.07 -0.21 -0.04 2.03 0.49 2rheA1 PRO 56 HD2 -0.14 0.20 0.07 -0.04 3.68 3.77 2rheA1 PRO 56 HD3 -0.18 0.22 0.07 -0.04 3.65 3.72 2rheA1 SER 57 H 0.02 0.05 0.12 -0.55 8.46 8.10 2rheA1 SER 57 HA 0.03 0.07 0.22 -0.75 4.49 4.05 2rheA1 SER 57 HB2 0.02 0.02 -0.11 -0.04 3.95 3.84 2rheA1 SER 57 HB3 0.03 -0.01 0.08 -0.04 3.93 4.00 2rheA1 GLY 58 H 0.02 0.11 0.14 -0.55 8.43 8.15 2rheA1 GLY 58 HA2 0.02 -0.04 0.33 -0.51 4.01 3.81 2rheA1 GLY 58 HA3 0.00 0.09 0.43 -0.51 4.01 4.02 2rheA1 VAL 59 H 0.00 0.34 -0.43 -0.55 8.24 7.61 2rheA1 VAL 59 HA 0.01 0.02 0.66 -0.75 4.13 4.07 2rheA1 VAL 59 HB -0.02 0.13 0.06 -0.04 2.12 2.25 2rheA1 VAL 59 HG13 -0.05 0.06 -0.02 -0.04 0.97 0.92 2rheA1 VAL 59 HG23 -0.09 0.02 -0.06 -0.04 0.95 0.78 2rheA1 SER 60 H 0.15 0.11 0.16 -0.55 8.46 8.34 2rheA1 SER 60 HA 0.08 0.02 0.40 -0.75 4.49 4.25 2rheA1 SER 60 HB2 0.15 0.07 0.14 -0.04 3.95 4.27 2rheA1 SER 60 HB3 0.37 0.03 0.13 -0.04 3.93 4.41 2rheA1 ASP 61 H 0.05 0.11 0.19 -0.55 8.40 8.20 2rheA1 ASP 61 HA 0.07 0.30 0.63 -0.75 4.63 4.87 2rheA1 ASP 61 HB2 0.03 0.04 0.20 -0.04 2.71 2.93 2rheA1 ASP 61 HB3 0.04 0.03 0.14 -0.04 2.70 2.86 2rheA1 ARG 62 H 0.00 -0.03 -0.51 -0.55 8.46 7.37 2rheA1 ARG 62 HA -0.11 0.04 0.41 -0.75 4.34 3.92 2rheA1 ARG 62 HB2 -0.31 -0.03 -0.04 -0.04 1.90 1.49 2rheA1 ARG 62 HB3 -0.31 0.19 0.05 -0.04 1.80 1.68 2rheA1 ARG 62 HG2 -0.09 -0.02 -0.10 -0.04 1.67 1.42 2rheA1 ARG 62 HG3 -0.06 -0.12 -0.04 -0.04 1.67 1.41 2rheA1 ARG 62 HD2 -0.10 0.16 -0.06 -0.04 3.22 3.17 2rheA1 ARG 62 HD3 -0.05 -0.06 -0.04 -0.04 3.22 3.03 2rheA1 PHE 63 H 0.14 0.36 -0.27 -0.55 8.34 8.02 2rheA1 PHE 63 HA -0.08 0.28 1.01 -0.75 4.62 5.08 2rheA1 PHE 63 HB2 -0.02 0.11 0.04 -0.04 3.15 3.24 2rheA1 PHE 63 HB3 -0.07 0.00 -0.05 -0.04 3.06 2.91 2rheA1 PHE 63 HD2 -0.05 0.08 -0.04 -0.04 7.28 7.24 2rheA1 PHE 63 HE2 0.04 -0.03 -0.07 -0.04 7.38 7.28 2rheA1 PHE 63 HZ 0.11 0.01 -0.08 -0.04 7.32 7.31 2rheA1 SER 64 H -0.01 0.57 0.38 -0.55 8.46 8.85 2rheA1 SER 64 HA 0.03 0.21 0.72 -0.75 4.49 4.71 2rheA1 SER 64 HB2 -0.00 -0.02 0.09 -0.04 3.95 3.98 2rheA1 SER 64 HB3 0.00 0.09 -0.01 -0.04 3.93 3.97 2rheA1 ALA 65 H 0.01 0.33 0.26 -0.55 8.40 8.45 2rheA1 ALA 65 HA -0.10 0.17 0.96 -0.75 4.34 4.61 2rheA1 ALA 65 HB3 -0.03 0.00 0.00 -0.04 1.41 1.34 2rheA1 SER 66 H 0.06 0.58 0.42 -0.55 8.46 8.97 2rheA1 SER 66 HA 0.08 0.11 0.55 -0.75 4.49 4.48 2rheA1 SER 66 HB2 0.05 -0.01 0.06 -0.04 3.95 4.00 2rheA1 SER 66 HB3 0.03 0.07 -0.09 -0.04 3.93 3.90 2rheA1 LYS 67 H 0.08 0.29 0.18 -0.55 8.42 8.41 2rheA1 LYS 67 HA 0.10 0.19 0.91 -0.75 4.32 4.76 2rheA1 LYS 67 HB2 0.13 -0.01 -0.09 -0.04 1.87 1.85 2rheA1 LYS 67 HB3 0.08 -0.04 0.04 -0.04 1.79 1.84 2rheA1 LYS 67 HG2 0.07 0.16 -0.08 -0.04 1.46 1.56 2rheA1 LYS 67 HG3 0.08 -0.08 -0.05 -0.04 1.46 1.37 2rheA1 LYS 67 HD2 0.05 -0.13 -0.27 -0.04 1.69 1.30 2rheA1 LYS 67 HD3 0.04 0.17 -0.20 -0.04 1.68 1.65 2rheA1 LYS 67 HE2 0.05 -0.14 -0.10 -0.04 2.99 2.76 2rheA1 LYS 67 HE3 0.04 0.10 -0.07 -0.04 2.99 3.02 2rheA1 SER 68 H 0.06 0.73 0.14 -0.55 8.46 8.84 2rheA1 SER 68 HA 0.04 0.11 0.74 -0.75 4.49 4.62 2rheA1 SER 68 HB2 0.03 0.07 -0.04 -0.04 3.95 3.97 2rheA1 SER 68 HB3 0.04 -0.02 0.00 -0.04 3.93 3.90 2rheA1 GLY 69 H 0.03 0.17 0.08 -0.55 8.43 8.16 2rheA1 GLY 69 HA2 0.02 0.09 0.33 -0.51 4.01 3.95 2rheA1 GLY 69 HA3 0.02 0.00 0.44 -0.51 4.01 3.97 2rheA1 THR 70 H 0.02 0.14 0.18 -0.55 8.28 8.07 2rheA1 THR 70 HA 0.02 0.14 0.50 -0.75 4.39 4.30 2rheA1 THR 70 HB 0.01 -0.08 -0.23 -0.04 4.32 3.97 2rheA1 THR 70 HG23 0.01 -0.01 -0.24 -0.04 1.22 0.94 2rheA1 SER 71 H 0.04 0.49 -0.13 -0.55 8.46 8.32 2rheA1 SER 71 HA 0.04 0.22 1.08 -0.75 4.49 5.08 2rheA1 SER 71 HB2 0.04 0.06 0.11 -0.04 3.95 4.12 2rheA1 SER 71 HB3 0.06 0.03 -0.00 -0.04 3.93 3.98 2rheA1 ALA 72 H 0.11 0.67 0.42 -0.55 8.40 9.06 2rheA1 ALA 72 HA 0.17 0.20 0.84 -0.75 4.34 4.79 2rheA1 ALA 72 HB3 0.22 0.01 0.05 -0.04 1.41 1.64 2rheA1 SER 73 H 0.22 0.70 0.37 -0.55 8.46 9.21 2rheA1 SER 73 HA 0.14 0.28 0.88 -0.75 4.49 5.03 2rheA1 SER 73 HB2 0.07 -0.02 -0.32 -0.04 3.95 3.64 2rheA1 SER 73 HB3 0.03 -0.04 -0.03 -0.04 3.93 3.86 2rheA1 LEU 74 H -0.45 0.60 0.32 -0.55 8.37 8.30 2rheA1 LEU 74 HA -0.61 0.24 1.01 -0.75 4.35 4.23 2rheA1 LEU 74 HB2 -2.64 -0.03 -0.03 -0.04 1.64 -1.11 2rheA1 LEU 74 HB3 -1.12 -0.04 0.11 -0.04 1.64 0.55 2rheA1 LEU 74 HG -0.40 0.02 -0.38 -0.04 1.64 0.85 2rheA1 LEU 74 HD13 -0.38 0.05 -0.09 -0.04 0.93 0.47 2rheA1 LEU 74 HD23 -0.34 -0.02 -0.16 -0.04 0.89 0.33 2rheA1 ALA 75 H -0.21 0.79 0.34 -0.55 8.40 8.77 2rheA1 ALA 75 HA -0.17 0.27 1.00 -0.75 4.34 4.69 2rheA1 ALA 75 HB3 -0.10 -0.02 -0.11 -0.04 1.41 1.14 2rheA1 ILE 76 H -0.19 0.62 0.24 -0.55 8.25 8.38 2rheA1 ILE 76 HA -0.42 0.23 0.83 -0.75 4.18 4.06 2rheA1 ILE 76 HB -0.22 -0.11 0.10 -0.04 1.89 1.62 2rheA1 ILE 76 HG12 -0.15 0.05 -0.20 -0.04 1.49 1.14 2rheA1 ILE 76 HG13 -0.24 -0.06 -0.33 -0.04 1.21 0.54 2rheA1 ILE 76 HG23 -0.47 0.02 -0.15 -0.04 0.93 0.30 2rheA1 ILE 76 HD13 -0.34 -0.00 -0.15 -0.04 0.88 0.34 2rheA1 SER 77 H -0.24 0.74 0.22 -0.55 8.46 8.62 2rheA1 SER 77 HA -0.11 -0.03 0.65 -0.75 4.49 4.25 2rheA1 SER 77 HB2 -0.12 0.11 0.13 -0.04 3.95 4.03 2rheA1 SER 77 HB3 -0.08 -0.05 0.06 -0.04 3.93 3.82 2rheA1 GLY 78 H -0.08 0.17 -0.06 -0.55 8.43 7.90 2rheA1 GLY 78 HA2 -0.06 0.07 0.26 -0.51 4.01 3.76 2rheA1 GLY 78 HA3 -0.07 -0.02 0.22 -0.51 4.01 3.63 2rheA1 LEU 79 H -0.08 0.62 -0.23 -0.55 8.37 8.13 2rheA1 LEU 79 HA -0.10 0.02 0.21 -0.75 4.35 3.73 2rheA1 LEU 79 HB2 -0.07 0.21 -0.03 -0.04 1.64 1.71 2rheA1 LEU 79 HB3 -0.05 -0.11 -0.04 -0.04 1.64 1.41 2rheA1 LEU 79 HG -0.02 0.00 -0.33 -0.04 1.64 1.24 2rheA1 LEU 79 HD13 -0.06 -0.01 -0.15 -0.04 0.93 0.68 2rheA1 LEU 79 HD23 -0.03 0.01 -0.38 -0.04 0.89 0.45 2rheA1 GLU 80 H -0.03 0.17 0.16 -0.55 8.60 8.35 2rheA1 GLU 80 HA -0.01 0.24 1.02 -0.75 4.29 4.78 2rheA1 GLU 80 HB2 0.01 -0.07 0.02 -0.04 2.09 2.01 2rheA1 GLU 80 HB3 0.00 -0.09 0.13 -0.04 1.99 1.99 2rheA1 GLU 80 HG2 -0.02 0.05 -0.03 -0.04 2.34 2.29 2rheA1 GLU 80 HG3 -0.04 0.25 -0.04 -0.04 2.34 2.47 2rheA1 SER 81 H 0.01 0.20 0.14 -0.55 8.46 8.26 2rheA1 SER 81 HA 0.02 0.10 0.38 -0.75 4.49 4.24 2rheA1 SER 81 HB2 0.01 0.07 0.10 -0.04 3.95 4.10 2rheA1 SER 81 HB3 0.01 0.03 0.13 -0.04 3.93 4.05 2rheA1 GLU 82 H 0.03 0.03 -0.25 -0.55 8.60 7.87 2rheA1 GLU 82 HA 0.04 0.12 0.36 -0.75 4.29 4.05 2rheA1 GLU 82 HB2 0.05 0.05 0.09 -0.04 2.09 2.24 2rheA1 GLU 82 HB3 0.04 -0.04 0.07 -0.04 1.99 2.02 2rheA1 GLU 82 HG2 0.04 -0.08 -0.05 -0.04 2.34 2.21 2rheA1 GLU 82 HG3 0.08 0.08 -0.30 -0.04 2.34 2.17 2rheA1 ASP 83 H 0.06 0.42 -0.52 -0.55 8.40 7.81 2rheA1 ASP 83 HA 0.21 0.11 0.47 -0.75 4.63 4.67 2rheA1 ASP 83 HB2 0.07 0.05 -0.04 -0.04 2.71 2.75 2rheA1 ASP 83 HB3 0.20 -0.01 0.03 -0.04 2.70 2.88 2rheA1 GLU 84 H 0.08 0.35 -0.29 -0.55 8.60 8.20 2rheA1 GLU 84 HA 0.11 0.17 0.48 -0.75 4.29 4.30 2rheA1 GLU 84 HB2 0.05 -0.00 0.21 -0.04 2.09 2.31 2rheA1 GLU 84 HB3 0.05 -0.01 0.19 -0.04 1.99 2.17 2rheA1 GLU 84 HG2 0.04 -0.03 0.04 -0.04 2.34 2.35 2rheA1 GLU 84 HG3 0.05 0.30 0.37 -0.04 2.34 3.03 2rheA1 ALA 85 H 0.16 0.36 0.43 -0.55 8.40 8.80 2rheA1 ALA 85 HA -0.00 0.02 0.30 -0.75 4.34 3.90 2rheA1 ALA 85 HB3 -0.18 0.07 -0.05 -0.04 1.41 1.20 2rheA1 ASP 86 H -0.07 0.20 0.20 -0.55 8.40 8.18 2rheA1 ASP 86 HA -0.01 0.26 0.94 -0.75 4.63 5.07 2rheA1 ASP 86 HB2 0.12 0.19 0.27 -0.04 2.71 3.25 2rheA1 ASP 86 HB3 -0.07 -0.01 -0.01 -0.04 2.70 2.57 2rheA1 TYR 87 H 0.06 0.60 0.34 -0.55 8.29 8.73 2rheA1 TYR 87 HA 0.05 0.25 1.06 -0.75 4.56 5.16 2rheA1 TYR 87 HB2 0.06 -0.02 0.06 -0.04 3.06 3.11 2rheA1 TYR 87 HB3 0.19 -0.00 -0.07 -0.04 2.98 3.06 2rheA1 TYR 87 HD2 0.04 0.06 -0.11 -0.04 7.15 7.11 2rheA1 TYR 87 HE2 0.07 0.04 -0.07 -0.04 6.85 6.84 2rheA1 TYR 88 H 0.07 0.75 0.40 -0.55 8.29 8.96 2rheA1 TYR 88 HA -0.07 0.06 0.97 -0.75 4.56 4.76 2rheA1 TYR 88 HB2 -1.27 -0.01 -0.02 -0.04 3.06 1.71 2rheA1 TYR 88 HB3 -0.40 0.08 -0.09 -0.04 2.98 2.53 2rheA1 TYR 88 HD2 -0.08 0.10 -0.19 -0.04 7.15 6.94 2rheA1 TYR 88 HE2 -0.00 0.13 -0.19 -0.04 6.85 6.75 2rheA1 CYS 89 H -0.25 0.08 0.17 -0.55 8.50 7.96 2rheA1 CYS 89 HA -0.83 0.36 1.11 -0.75 4.58 4.46 2rheA1 CYS 89 HB2 -0.91 0.03 0.05 -0.04 2.97 2.11 2rheA1 CYS 89 HB3 -2.39 0.04 -0.02 -0.04 2.97 0.56 2rheA1 ALA 90 H -0.34 0.58 0.35 -0.55 8.40 8.45 2rheA1 ALA 90 HA -0.24 0.21 0.62 -0.75 4.34 4.18 2rheA1 ALA 90 HB3 0.03 -0.00 -0.03 -0.04 1.41 1.37 2rheA1 ALA 91 H -0.29 0.58 0.29 -0.55 8.40 8.43 2rheA1 ALA 91 HA -0.04 0.19 0.57 -0.75 4.34 4.31 2rheA1 ALA 91 HB3 -0.06 0.00 -0.26 -0.04 1.41 1.06 2rheA1 TRP 92 H 0.18 0.21 0.09 -0.55 7.97 7.91 2rheA1 TRP 92 HA -0.11 0.02 0.30 -0.75 4.62 4.08 2rheA1 TRP 92 HB2 -0.05 0.00 0.06 -0.04 3.23 3.20 2rheA1 TRP 92 HB3 -0.05 0.01 0.02 -0.04 3.23 3.17 2rheA1 TRP 92 HD1 -0.03 -0.03 -0.41 -0.04 7.22 6.71 2rheA1 TRP 92 HE1 -0.02 0.02 -0.16 -0.04 10.20 9.99 2rheA1 TRP 92 HE3 -0.04 -0.03 -0.11 -0.04 7.59 7.37 2rheA1 TRP 92 HZ2 -0.01 0.06 -0.20 -0.04 7.44 7.24 2rheA1 TRP 92 HZ3 -0.01 0.01 -0.05 -0.04 7.13 7.04 2rheA1 TRP 92 HH2 -0.01 0.05 -0.08 -0.04 7.19 7.11 2rheA1 ASN 93 H -0.80 0.62 0.24 -0.55 8.53 8.04 2rheA1 ASN 93 HA -0.07 0.27 0.83 -0.75 4.76 5.04 2rheA1 ASN 93 HB2 -0.20 0.05 -0.06 -0.04 2.88 2.63 2rheA1 ASN 93 HB3 -0.29 0.10 0.13 -0.04 2.79 2.69 2rheA1 ASN 93 HD21 -0.07 0.01 -0.06 -0.04 7.03 6.87 2rheA1 ASN 93 HD22 -0.11 0.06 -0.07 -0.04 7.74 7.58 2rheA1 ASP 94 H 0.05 0.76 0.25 -0.55 8.40 8.92 2rheA1 ASP 94 HA 0.22 0.08 0.37 -0.75 4.63 4.55 2rheA1 ASP 94 HB2 0.07 -0.05 0.16 -0.04 2.71 2.84 2rheA1 ASP 94 HB3 0.09 0.01 0.07 -0.04 2.70 2.84 2rheA1 SER 95 H -0.05 -0.00 -0.28 -0.55 8.46 7.58 2rheA1 SER 95 HA -0.01 0.15 0.51 -0.75 4.49 4.37 2rheA1 SER 95 HB2 -0.02 0.06 0.06 -0.04 3.95 4.01 2rheA1 SER 95 HB3 -0.02 -0.07 0.03 -0.04 3.93 3.83 2rheA1 LEU 96 H -0.16 0.00 -0.22 -0.55 8.37 7.45 2rheA1 LEU 96 HA -0.10 0.14 0.52 -0.75 4.35 4.16 2rheA1 LEU 96 HB2 -0.32 0.08 0.03 -0.04 1.64 1.38 2rheA1 LEU 96 HB3 -0.21 0.06 -0.09 -0.04 1.64 1.36 2rheA1 LEU 96 HG -0.14 -0.16 -0.04 -0.04 1.64 1.26 2rheA1 LEU 96 HD13 -0.16 0.02 -0.13 -0.04 0.93 0.62 2rheA1 LEU 96 HD23 -0.08 0.01 -0.07 -0.04 0.89 0.72 2rheA1 ASP 97 H -0.17 0.18 -0.31 -0.55 8.40 7.55 2rheA1 ASP 97 HA 0.04 -0.00 0.27 -0.75 4.63 4.19 2rheA1 ASP 97 HB2 -0.01 0.03 -0.25 -0.04 2.71 2.44 2rheA1 ASP 97 HB3 0.00 0.00 0.29 -0.04 2.70 2.95 2rheA1 GLU 98 H -0.94 0.33 0.01 -0.55 8.60 7.45 2rheA1 GLU 98 HA -1.60 0.01 0.29 -0.75 4.29 2.23 2rheA1 GLU 98 HB2 -0.34 0.07 0.10 -0.04 2.09 1.87 2rheA1 GLU 98 HB3 -0.34 -0.01 0.33 -0.04 1.99 1.92 2rheA1 GLU 98 HG2 -0.15 0.16 -0.17 -0.04 2.34 2.14 2rheA1 GLU 98 HG3 -0.16 -0.03 -0.14 -0.04 2.34 1.98 2rheA1 PRO 99 HA -0.41 0.02 0.50 -0.51 4.44 4.03 2rheA1 PRO 99 HB2 -0.62 0.09 -0.15 -0.04 2.28 1.56 2rheA1 PRO 99 HB3 -0.17 -0.02 -0.06 -0.04 2.02 1.72 2rheA1 PRO 99 HG2 0.09 0.07 0.02 -0.04 2.03 2.16 2rheA1 PRO 99 HG3 0.07 0.02 0.01 -0.04 2.03 2.09 2rheA1 PRO 99 HD2 -0.19 0.16 0.18 -0.04 3.68 3.79 2rheA1 PRO 99 HD3 -0.27 0.11 0.15 -0.04 3.65 3.61 2rheA1 GLY 100 H -0.45 0.64 0.36 -0.55 8.43 8.44 2rheA1 GLY 100 HA2 -0.29 0.19 0.82 -0.51 4.01 4.22 2rheA1 GLY 100 HA3 -0.27 -0.06 0.32 -0.51 4.01 3.49 2rheA1 PHE 101 H 0.03 0.23 0.19 -0.55 8.34 8.24 2rheA1 PHE 101 HA -0.05 0.21 1.07 -0.75 4.62 5.09 2rheA1 PHE 101 HB2 -0.00 0.23 0.09 -0.04 3.15 3.43 2rheA1 PHE 101 HB3 0.03 0.13 0.14 -0.04 3.06 3.32 2rheA1 PHE 101 HD2 0.02 0.05 -0.04 -0.04 7.28 7.28 2rheA1 PHE 101 HE2 0.03 0.02 -0.13 -0.04 7.38 7.25 2rheA1 PHE 101 HZ -0.02 -0.03 -0.12 -0.04 7.32 7.11 2rheA1 GLY 102 H 0.09 0.54 0.29 -0.55 8.43 8.80 2rheA1 GLY 102 HA2 0.02 0.33 0.73 -0.51 4.01 4.58 2rheA1 GLY 102 HA3 -0.01 -0.08 0.32 -0.51 4.01 3.73 2rheA1 GLY 103 H 0.03 0.13 0.21 -0.55 8.43 8.26 2rheA1 GLY 103 HA2 0.10 0.15 0.55 -0.51 4.01 4.30 2rheA1 GLY 103 HA3 0.04 0.01 0.40 -0.51 4.01 3.95 2rheA1 GLY 104 H -0.06 -0.13 -0.24 -0.55 8.43 7.45 2rheA1 GLY 104 HA2 -0.71 0.16 0.33 -0.51 4.01 3.28 2rheA1 GLY 104 HA3 -0.50 0.13 0.54 -0.51 4.01 3.67 2rheA1 THR 105 H -0.25 0.43 0.26 -0.55 8.28 8.18 2rheA1 THR 105 HA -0.02 0.36 0.82 -0.75 4.39 4.80 2rheA1 THR 105 HB 0.07 -0.11 0.09 -0.04 4.32 4.33 2rheA1 THR 105 HG23 0.02 -0.04 -0.44 -0.04 1.22 0.72 2rheA1 LYS 106 H 0.00 0.68 0.26 -0.55 8.42 8.81 2rheA1 LYS 106 HA 0.05 0.11 0.80 -0.75 4.32 4.52 2rheA1 LYS 106 HB2 0.01 -0.01 0.12 -0.04 1.87 1.96 2rheA1 LYS 106 HB3 0.02 0.03 0.29 -0.04 1.79 2.08 2rheA1 LYS 106 HG2 0.02 -0.06 -0.04 -0.04 1.46 1.34 2rheA1 LYS 106 HG3 0.04 0.01 -0.40 -0.04 1.46 1.06 2rheA1 LYS 106 HD2 0.04 0.08 -0.09 -0.04 1.69 1.68 2rheA1 LYS 106 HD3 0.03 -0.04 -0.04 -0.04 1.68 1.59 2rheA1 LYS 106 HE2 0.03 -0.03 -0.07 -0.04 2.99 2.87 2rheA1 LYS 106 HE3 0.03 -0.06 -0.10 -0.04 2.99 2.81 2rheA1 LEU 107 H 0.16 0.68 0.42 -0.55 8.37 9.08 2rheA1 LEU 107 HA 0.04 0.19 0.83 -0.75 4.35 4.66 2rheA1 LEU 107 HB2 0.02 -0.04 -0.08 -0.04 1.64 1.50 2rheA1 LEU 107 HB3 0.30 0.09 0.17 -0.04 1.64 2.16 2rheA1 LEU 107 HG 0.06 -0.05 -0.57 -0.04 1.64 1.05 2rheA1 LEU 107 HD13 -0.04 -0.00 -0.30 -0.04 0.93 0.54 2rheA1 LEU 107 HD23 -0.03 0.05 -0.19 -0.04 0.89 0.68 2rheA1 THR 108 H 0.02 0.62 0.38 -0.55 8.28 8.75 2rheA1 THR 108 HA 0.03 0.13 0.87 -0.75 4.39 4.67 2rheA1 THR 108 HB 0.01 -0.02 0.15 -0.04 4.32 4.42 2rheA1 THR 108 HG23 0.01 -0.02 -0.18 -0.04 1.22 0.99 2rheA1 VAL 109 H 0.02 0.22 0.15 -0.55 8.24 8.09 2rheA1 VAL 109 HA 0.00 0.22 0.81 -0.75 4.13 4.40 2rheA1 VAL 109 HB 0.02 -0.00 0.08 -0.04 2.12 2.17 2rheA1 VAL 109 HG13 0.00 0.01 -0.36 -0.04 0.97 0.58 2rheA1 VAL 109 HG23 0.02 0.04 -0.31 -0.04 0.95 0.66 2rheA1 LEU 110 H -0.00 0.60 0.27 -0.55 8.37 8.69 2rheA1 LEU 110 HA 0.00 0.06 0.60 -0.75 4.35 4.26 2rheA1 LEU 110 HB2 -0.00 0.01 -0.05 -0.04 1.64 1.55 2rheA1 LEU 110 HB3 -0.00 -0.06 0.08 -0.04 1.64 1.62 2rheA1 LEU 110 HG -0.00 0.02 -0.10 -0.04 1.64 1.51 2rheA1 LEU 110 HD13 -0.00 -0.01 -0.10 -0.04 0.93 0.78 2rheA1 LEU 110 HD23 0.00 0.01 -0.08 -0.04 0.89 0.78 2rheA1 GLY 111 H 0.00 0.12 0.15 -0.55 8.43 8.15 2rheA1 GLY 111 HA2 -0.00 0.02 0.30 -0.51 4.01 3.82 2rheA1 GLY 111 HA3 -0.00 0.10 0.51 -0.51 4.01 4.11 2rheA1 GLN 112 H 0.00 0.07 -0.07 -0.55 8.47 7.92 2rheA1 GLN 112 HA 0.00 0.13 0.60 -0.75 4.36 4.34 2rheA1 GLN 112 HB2 0.01 0.04 -0.03 -0.04 2.15 2.12 2rheA1 GLN 112 HB3 0.01 0.02 0.10 -0.04 2.02 2.10 2rheA1 GLN 112 HG2 0.01 -0.05 -0.16 -0.04 2.40 2.16 2rheA1 GLN 112 HG3 0.01 0.13 -0.13 -0.04 2.39 2.35 2rheA1 GLN 112 HE21 0.02 -0.02 0.10 -0.04 6.97 7.03 2rheA1 GLN 112 HE22 0.01 0.40 0.17 -0.04 7.69 8.24 2rheA1 PRO 113 HA 0.00 0.01 0.49 -0.51 4.44 4.43 2rheA1 PRO 113 HB2 0.00 0.02 -0.04 -0.04 2.28 2.22 2rheA1 PRO 113 HB3 0.00 0.01 0.09 -0.04 2.02 2.08 2rheA1 PRO 113 HG2 0.00 0.04 0.09 -0.04 2.03 2.12 2rheA1 PRO 113 HG3 0.00 0.05 0.10 -0.04 2.03 2.14 2rheA1 PRO 113 HD2 0.00 0.11 0.22 -0.04 3.68 3.97 2rheA1 PRO 113 HD3 0.00 0.17 0.25 -0.04 3.65 4.03 2rheA1 LYS 114 H 0.00 0.09 0.09 -0.55 8.42 8.06 2rheA1 LYS 114 HA 0.00 0.16 0.24 -0.75 4.32 3.97 2rheA1 LYS 114 HB2 0.00 0.00 0.10 -0.04 1.87 1.94 2rheA1 LYS 114 HB3 0.00 0.00 0.08 -0.04 1.79 1.83 2rheA1 LYS 114 HG2 0.00 0.01 0.04 -0.04 1.46 1.48 2rheA1 LYS 114 HG3 0.00 0.03 0.02 -0.04 1.46 1.47 2rheA1 LYS 114 HD2 0.00 -0.00 0.02 -0.04 1.69 1.67 2rheA1 LYS 114 HD3 0.00 -0.01 0.03 -0.04 1.68 1.65 2rheA1 LYS 114 HE2 0.00 0.00 0.01 -0.04 2.99 2.96 2rheA1 LYS 114 HE3 0.00 -0.01 0.01 -0.04 2.99 2.95