============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 9 rings ring int. center anis. iso. PHE 4 1.000 -6.118 1.640 -3.712 -99.200 -91.000 TYR 9 0.840 -16.450 3.747 -0.439 -99.200 -91.000 TYR 29 0.840 -21.676 0.285 -1.531 -99.200 -91.000 TRP 49 1.040 4.997 -0.706 -6.175 -99.200 -91.000 TRP6 49 1.020 3.249 -1.234 -4.615 -99.200 -91.000 PHE 54 1.000 6.483 -1.904 4.043 -99.200 -91.000 PHE 80 1.000 13.755 3.984 11.151 -99.200 -91.000 HIS 90 0.900 2.890 -2.398 -9.673 -99.200 -91.000 TYR 100 0.840 1.792 -6.274 -6.747 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2rp3A1 LEU 1 HA -0.08 -0.11 0.14 -0.75 4.35 3.55 2rp3A1 LEU 1 HB2 -0.14 -0.03 0.01 -0.04 1.64 1.44 2rp3A1 LEU 1 HB3 -0.18 0.19 -0.06 -0.04 1.64 1.54 2rp3A1 LEU 1 HG -0.09 -0.06 0.04 -0.04 1.64 1.49 2rp3A1 LEU 1 HD13 -0.06 -0.01 0.02 -0.04 0.93 0.84 2rp3A1 LEU 1 HD23 -0.10 0.01 0.03 -0.04 0.89 0.79 2rp3A1 GLY 2 H -0.10 0.02 -0.05 -0.55 8.43 7.75 2rp3A1 GLY 2 HA2 -0.05 0.05 -0.63 -0.51 4.01 2.88 2rp3A1 GLY 2 HA3 -0.10 0.21 0.20 -0.51 4.01 3.80 2rp3A1 LYS 3 H 0.01 0.52 0.32 -0.55 8.42 8.72 2rp3A1 LYS 3 HA 0.00 -0.12 0.37 -0.75 4.32 3.82 2rp3A1 LYS 3 HB2 -0.01 0.16 -0.27 -0.04 1.87 1.71 2rp3A1 LYS 3 HB3 -0.03 -0.11 0.17 -0.04 1.79 1.79 2rp3A1 LYS 3 HG2 -0.04 0.21 0.07 -0.04 1.46 1.67 2rp3A1 LYS 3 HG3 -0.03 0.06 -0.05 -0.04 1.46 1.39 2rp3A1 LYS 3 HD2 -0.03 -0.03 0.02 -0.04 1.69 1.61 2rp3A1 LYS 3 HD3 -0.02 -0.13 0.06 -0.04 1.68 1.55 2rp3A1 LYS 3 HE2 -0.03 -0.03 -0.01 -0.04 2.99 2.88 2rp3A1 LYS 3 HE3 -0.03 0.08 -0.00 -0.04 2.99 3.00 2rp3A1 PHE 4 H 0.46 0.39 -0.32 -0.55 8.34 8.32 2rp3A1 PHE 4 HA -0.00 0.09 0.29 -0.75 4.62 4.24 2rp3A1 PHE 4 HB2 0.01 0.02 -0.40 -0.04 3.15 2.73 2rp3A1 PHE 4 HB3 0.00 0.11 -0.52 -0.04 3.06 2.60 2rp3A1 PHE 4 HD2 0.01 0.11 -0.23 -0.04 7.28 7.13 2rp3A1 PHE 4 HE2 0.04 -0.07 -0.20 -0.04 7.38 7.11 2rp3A1 PHE 4 HZ 0.06 -0.01 -0.09 -0.04 7.32 7.24 2rp3A1 SER 5 H -0.91 0.03 -0.32 -0.55 8.46 6.71 2rp3A1 SER 5 HA -0.70 0.14 0.27 -0.75 4.49 3.46 2rp3A1 SER 5 HB2 -0.33 0.07 -0.04 -0.04 3.95 3.61 2rp3A1 SER 5 HB3 -0.72 -0.10 -0.01 -0.04 3.93 3.06 2rp3A1 GLN 6 H -0.14 0.35 -0.67 -0.55 8.47 7.46 2rp3A1 GLN 6 HA -0.05 0.03 0.42 -0.75 4.36 4.00 2rp3A1 GLN 6 HB2 -0.03 0.27 0.13 -0.04 2.15 2.48 2rp3A1 GLN 6 HB3 -0.02 -0.02 0.00 -0.04 2.02 1.94 2rp3A1 GLN 6 HG2 -0.04 -0.03 0.02 -0.04 2.40 2.31 2rp3A1 GLN 6 HG3 -0.05 -0.09 0.03 -0.04 2.39 2.23 2rp3A1 GLN 6 HE21 -0.01 -0.01 -0.01 -0.04 6.97 6.90 2rp3A1 GLN 6 HE22 -0.02 -0.00 0.01 -0.04 7.69 7.64 2rp3A1 THR 7 H -0.03 0.43 -0.22 -0.55 8.28 7.92 2rp3A1 THR 7 HA 0.07 0.16 0.78 -0.75 4.39 4.64 2rp3A1 THR 7 HB 0.04 0.02 -0.01 -0.04 4.32 4.33 2rp3A1 THR 7 HG23 0.05 0.01 0.01 -0.04 1.22 1.25 2rp3A1 CYS 8 H -0.02 0.32 -0.28 -0.55 8.50 7.96 2rp3A1 CYS 8 HA 0.01 0.15 0.85 -0.75 4.58 4.83 2rp3A1 CYS 8 HB2 -0.15 -0.09 -0.41 -0.04 2.97 2.27 2rp3A1 CYS 8 HB3 0.11 -0.04 -0.29 -0.04 2.97 2.71 2rp3A1 TYR 9 H -0.40 0.88 0.27 -0.55 8.29 8.49 2rp3A1 TYR 9 HA -0.02 0.11 0.78 -0.75 4.56 4.68 2rp3A1 TYR 9 HB2 -0.02 -0.09 0.11 -0.04 3.06 3.02 2rp3A1 TYR 9 HB3 -0.02 0.09 -0.14 -0.04 2.98 2.87 2rp3A1 TYR 9 HD2 -0.01 -0.03 -0.23 -0.04 7.15 6.84 2rp3A1 TYR 9 HE2 -0.02 -0.03 -0.17 -0.04 6.85 6.59 2rp3A1 ASN 10 H 0.16 0.16 0.18 -0.55 8.53 8.48 2rp3A1 ASN 10 HA 0.07 0.06 0.37 -0.75 4.76 4.50 2rp3A1 ASN 10 HB2 0.20 -0.01 -0.02 -0.04 2.88 3.01 2rp3A1 ASN 10 HB3 -0.06 0.11 0.09 -0.04 2.79 2.89 2rp3A1 ASN 10 HD21 0.02 -0.01 0.04 -0.04 7.03 7.04 2rp3A1 ASN 10 HD22 0.02 -0.00 0.03 -0.04 7.74 7.74 2rp3A1 SER 11 H 0.05 -0.00 -0.13 -0.55 8.46 7.83 2rp3A1 SER 11 HA 0.06 0.27 0.73 -0.75 4.49 4.80 2rp3A1 SER 11 HB2 0.21 -0.03 -0.06 -0.04 3.95 4.03 2rp3A1 SER 11 HB3 0.13 -0.00 -0.12 -0.04 3.93 3.90 2rp3A1 ALA 12 H 0.06 0.56 0.39 -0.55 8.40 8.87 2rp3A1 ALA 12 HA 0.05 0.06 0.71 -0.75 4.34 4.41 2rp3A1 ALA 12 HB3 0.03 0.02 -0.04 -0.04 1.41 1.38 2rp3A1 ILE 13 H 0.04 0.21 0.19 -0.55 8.25 8.15 2rp3A1 ILE 13 HA 0.04 0.40 0.87 -0.75 4.18 4.74 2rp3A1 ILE 13 HB 0.05 -0.14 -0.25 -0.04 1.89 1.52 2rp3A1 ILE 13 HG12 0.06 0.00 -0.19 -0.04 1.49 1.33 2rp3A1 ILE 13 HG13 0.08 -0.04 -0.72 -0.04 1.21 0.49 2rp3A1 ILE 13 HG23 0.06 -0.04 -0.44 -0.04 0.93 0.47 2rp3A1 ILE 13 HD13 0.09 0.01 -0.27 -0.04 0.88 0.67 2rp3A1 GLN 14 H 0.03 0.25 0.00 -0.55 8.47 8.21 2rp3A1 GLN 14 HA 0.02 0.31 0.69 -0.75 4.36 4.62 2rp3A1 GLN 14 HB2 0.01 0.06 -0.27 -0.04 2.15 1.92 2rp3A1 GLN 14 HB3 0.01 -0.03 0.14 -0.04 2.02 2.09 2rp3A1 GLN 14 HG2 0.00 0.00 0.02 -0.04 2.40 2.38 2rp3A1 GLN 14 HG3 -0.00 -0.05 -0.05 -0.04 2.39 2.24 2rp3A1 GLN 14 HE21 -0.00 -0.15 0.11 -0.04 6.97 6.88 2rp3A1 GLN 14 HE22 0.00 0.03 0.11 -0.04 7.69 7.78 2rp3A1 GLY 15 H 0.03 0.30 0.01 -0.55 8.43 8.22 2rp3A1 GLY 15 HA2 -0.01 0.03 0.39 -0.51 4.01 3.90 2rp3A1 GLY 15 HA3 -0.02 0.19 0.77 -0.51 4.01 4.44 2rp3A1 SER 16 H 0.00 0.31 -0.02 -0.55 8.46 8.21 2rp3A1 SER 16 HA 0.20 0.16 0.41 -0.75 4.49 4.50 2rp3A1 SER 16 HB2 -0.21 0.07 -0.33 -0.04 3.95 3.44 2rp3A1 SER 16 HB3 -0.08 -0.03 0.09 -0.04 3.93 3.87 2rp3A1 VAL 17 H 0.04 0.11 -0.10 -0.55 8.24 7.74 2rp3A1 VAL 17 HA 0.03 0.11 0.86 -0.75 4.13 4.38 2rp3A1 VAL 17 HB 0.01 0.05 0.06 -0.04 2.12 2.20 2rp3A1 VAL 17 HG13 0.01 0.03 -0.22 -0.04 0.97 0.75 2rp3A1 VAL 17 HG23 -0.00 -0.01 -0.15 -0.04 0.95 0.75 2rp3A1 LEU 18 H 0.03 0.44 0.15 -0.55 8.37 8.44 2rp3A1 LEU 18 HA 0.04 0.28 0.89 -0.75 4.35 4.80 2rp3A1 LEU 18 HB2 0.02 -0.05 0.02 -0.04 1.64 1.59 2rp3A1 LEU 18 HB3 -0.04 -0.02 0.09 -0.04 1.64 1.63 2rp3A1 LEU 18 HG 0.05 -0.03 -0.11 -0.04 1.64 1.51 2rp3A1 LEU 18 HD13 -0.26 -0.01 -0.13 -0.04 0.93 0.49 2rp3A1 LEU 18 HD23 0.08 0.03 -0.19 -0.04 0.89 0.76 2rp3A1 THR 19 H 0.04 0.66 0.35 -0.55 8.28 8.78 2rp3A1 THR 19 HA 0.01 0.25 1.01 -0.75 4.39 4.90 2rp3A1 THR 19 HB 0.02 -0.01 0.06 -0.04 4.32 4.34 2rp3A1 THR 19 HG23 0.00 0.04 -0.18 -0.04 1.22 1.05 2rp3A1 SER 20 H 0.01 0.48 0.22 -0.55 8.46 8.61 2rp3A1 SER 20 HA -0.02 0.28 0.56 -0.75 4.49 4.56 2rp3A1 SER 20 HB2 0.15 -0.11 -0.40 -0.04 3.95 3.55 2rp3A1 SER 20 HB3 0.14 -0.02 -0.22 -0.04 3.93 3.79 2rp3A1 THR 21 H -0.22 0.40 0.16 -0.55 8.28 8.07 2rp3A1 THR 21 HA -0.16 0.08 0.66 -0.75 4.39 4.22 2rp3A1 THR 21 HB -1.00 0.02 0.10 -0.04 4.32 3.39 2rp3A1 THR 21 HG23 -0.12 -0.02 -0.17 -0.04 1.22 0.87 2rp3A1 CYS 22 H -0.07 0.72 0.48 -0.55 8.50 9.08 2rp3A1 CYS 22 HA -0.03 0.15 1.00 -0.75 4.58 4.95 2rp3A1 CYS 22 HB2 0.04 0.12 -0.03 -0.04 2.97 3.06 2rp3A1 CYS 22 HB3 0.07 0.12 0.05 -0.04 2.97 3.17 2rp3A1 GLU 23 H 0.17 0.45 0.23 -0.55 8.60 8.91 2rp3A1 GLU 23 HA 0.25 0.03 0.71 -0.75 4.29 4.52 2rp3A1 GLU 23 HB2 0.11 -0.01 0.17 -0.04 2.09 2.32 2rp3A1 GLU 23 HB3 0.09 0.09 0.05 -0.04 1.99 2.18 2rp3A1 GLU 23 HG2 0.52 -0.04 -0.06 -0.04 2.34 2.72 2rp3A1 GLU 23 HG3 0.32 0.04 0.05 -0.04 2.34 2.71 2rp3A1 ARG 24 H -0.00 0.57 0.35 -0.55 8.46 8.82 2rp3A1 ARG 24 HA 0.02 -0.06 -0.24 -0.75 4.34 3.30 2rp3A1 ARG 24 HB2 -0.06 0.17 -0.58 -0.04 1.90 1.39 2rp3A1 ARG 24 HB3 -0.01 -0.30 -0.10 -0.04 1.80 1.35 2rp3A1 ARG 24 HG2 0.02 0.13 -0.17 -0.04 1.67 1.61 2rp3A1 ARG 24 HG3 0.01 -0.02 -0.65 -0.04 1.67 0.97 2rp3A1 ARG 24 HD2 0.02 0.15 -0.32 -0.04 3.22 3.02 2rp3A1 ARG 24 HD3 -0.01 -0.24 -0.13 -0.04 3.22 2.79 2rp3A1 THR 25 H -0.00 -0.04 0.06 -0.55 8.28 7.75 2rp3A1 THR 25 HA -0.01 0.26 0.70 -0.75 4.39 4.59 2rp3A1 THR 25 HB -0.00 -0.07 0.11 -0.04 4.32 4.32 2rp3A1 THR 25 HG23 -0.00 0.02 0.03 -0.04 1.22 1.23 2rp3A1 ASN 26 H -0.01 -0.17 0.04 -0.55 8.53 7.85 2rp3A1 ASN 26 HA -0.02 0.23 0.84 -0.75 4.76 5.06 2rp3A1 ASN 26 HB2 -0.01 -0.07 0.09 -0.04 2.88 2.85 2rp3A1 ASN 26 HB3 -0.01 -0.04 0.08 -0.04 2.79 2.78 2rp3A1 ASN 26 HD21 -0.01 -0.03 -0.05 -0.04 7.03 6.91 2rp3A1 ASN 26 HD22 -0.01 0.01 0.00 -0.04 7.74 7.70 2rp3A1 GLY 27 H -0.02 -0.07 0.03 -0.55 8.43 7.82 2rp3A1 GLY 27 HA2 -0.03 0.15 0.44 -0.51 4.01 4.05 2rp3A1 GLY 27 HA3 -0.03 -0.07 0.35 -0.51 4.01 3.75 2rp3A1 GLY 28 H -0.06 0.06 0.04 -0.55 8.43 7.92 2rp3A1 GLY 28 HA2 -0.31 0.26 0.74 -0.51 4.01 4.19 2rp3A1 GLY 28 HA3 -0.24 -0.04 0.39 -0.51 4.01 3.61 2rp3A1 TYR 29 H -0.02 0.13 0.19 -0.55 8.29 8.04 2rp3A1 TYR 29 HA 0.06 0.22 1.02 -0.75 4.56 5.10 2rp3A1 TYR 29 HB2 0.07 -0.04 0.07 -0.04 3.06 3.11 2rp3A1 TYR 29 HB3 0.10 0.06 -0.01 -0.04 2.98 3.09 2rp3A1 TYR 29 HD2 0.13 0.03 -0.07 -0.04 7.15 7.19 2rp3A1 TYR 29 HE2 0.05 0.02 -0.06 -0.04 6.85 6.82 2rp3A1 ASN 30 H 0.15 0.79 0.38 -0.55 8.53 9.30 2rp3A1 ASN 30 HA 0.06 0.06 0.84 -0.75 4.76 4.96 2rp3A1 ASN 30 HB2 0.04 -0.04 -0.11 -0.04 2.88 2.73 2rp3A1 ASN 30 HB3 0.04 0.08 0.09 -0.04 2.79 2.96 2rp3A1 ASN 30 HD21 0.02 0.50 -0.26 -0.04 7.03 7.25 2rp3A1 ASN 30 HD22 0.02 -0.13 -0.22 -0.04 7.74 7.36 2rp3A1 THR 31 H 0.03 0.17 0.10 -0.55 8.28 8.02 2rp3A1 THR 31 HA -0.02 0.31 0.99 -0.75 4.39 4.91 2rp3A1 THR 31 HB 0.01 -0.02 0.18 -0.04 4.32 4.45 2rp3A1 THR 31 HG23 -0.02 -0.00 -0.24 -0.04 1.22 0.92 2rp3A1 SER 32 H 0.00 0.33 0.16 -0.55 8.46 8.41 2rp3A1 SER 32 HA 0.01 0.18 0.85 -0.75 4.49 4.77 2rp3A1 SER 32 HB2 0.01 -0.07 0.15 -0.04 3.95 4.00 2rp3A1 SER 32 HB3 0.01 0.01 0.20 -0.04 3.93 4.10 2rp3A1 SER 33 H 0.00 0.22 0.26 -0.55 8.46 8.40 2rp3A1 SER 33 HA -0.00 0.29 1.01 -0.75 4.49 5.04 2rp3A1 SER 33 HB2 0.01 -0.05 -0.05 -0.04 3.95 3.81 2rp3A1 SER 33 HB3 0.01 0.03 -0.11 -0.04 3.93 3.82 2rp3A1 ILE 34 H -0.00 0.61 0.29 -0.55 8.25 8.59 2rp3A1 ILE 34 HA 0.01 0.12 0.88 -0.75 4.18 4.44 2rp3A1 ILE 34 HB -0.00 0.27 -0.09 -0.04 1.89 2.03 2rp3A1 ILE 34 HG12 0.04 -0.02 -0.21 -0.04 1.49 1.25 2rp3A1 ILE 34 HG13 0.04 -0.03 -0.45 -0.04 1.21 0.73 2rp3A1 ILE 34 HG23 -0.04 -0.01 -0.06 -0.04 0.93 0.78 2rp3A1 ILE 34 HD13 0.02 -0.02 0.06 -0.04 0.88 0.91 2rp3A1 ASP 35 H 0.02 0.20 0.14 -0.55 8.40 8.22 2rp3A1 ASP 35 HA 0.03 0.18 0.77 -0.75 4.63 4.86 2rp3A1 ASP 35 HB2 0.01 0.07 0.18 -0.04 2.71 2.92 2rp3A1 ASP 35 HB3 0.01 -0.04 0.19 -0.04 2.70 2.83 2rp3A1 LEU 36 H 0.10 0.47 0.25 -0.55 8.37 8.64 2rp3A1 LEU 36 HA 0.10 0.13 0.37 -0.75 4.35 4.19 2rp3A1 LEU 36 HB2 0.25 -0.02 -0.08 -0.04 1.64 1.76 2rp3A1 LEU 36 HB3 -0.02 0.03 -0.02 -0.04 1.64 1.59 2rp3A1 LEU 36 HG 0.08 0.02 -0.05 -0.04 1.64 1.64 2rp3A1 LEU 36 HD13 0.06 -0.00 -0.23 -0.04 0.93 0.72 2rp3A1 LEU 36 HD23 0.12 0.02 -0.12 -0.04 0.89 0.86 2rp3A1 ASN 37 H 0.11 0.12 -0.45 -0.55 8.53 7.76 2rp3A1 ASN 37 HA 0.29 0.08 0.51 -0.75 4.76 4.88 2rp3A1 ASN 37 HB2 -0.11 -0.00 0.13 -0.04 2.88 2.86 2rp3A1 ASN 37 HB3 -0.01 0.07 0.05 -0.04 2.79 2.85 2rp3A1 ASN 37 HD21 -0.04 -0.02 0.09 -0.04 7.03 7.02 2rp3A1 ASN 37 HD22 -0.02 0.12 -0.16 -0.04 7.74 7.64 2rp3A1 SER 38 H 0.03 0.34 -0.33 -0.55 8.46 7.97 2rp3A1 SER 38 HA -0.01 0.12 0.70 -0.75 4.49 4.55 2rp3A1 SER 38 HB2 -0.02 0.06 0.02 -0.04 3.95 3.97 2rp3A1 SER 38 HB3 -0.02 0.02 0.14 -0.04 3.93 4.03 2rp3A1 VAL 39 H 0.00 0.13 -0.40 -0.55 8.24 7.43 2rp3A1 VAL 39 HA -0.17 0.10 0.73 -0.75 4.13 4.03 2rp3A1 VAL 39 HB -0.35 -0.11 0.15 -0.04 2.12 1.76 2rp3A1 VAL 39 HG13 -0.66 -0.01 -0.21 -0.04 0.97 0.05 2rp3A1 VAL 39 HG23 0.09 0.02 -0.12 -0.04 0.95 0.90 2rp3A1 ILE 40 H 0.00 0.10 -0.07 -0.55 8.25 7.74 2rp3A1 ILE 40 HA -0.31 0.40 0.76 -0.75 4.18 4.28 2rp3A1 ILE 40 HB -0.41 0.01 -0.05 -0.04 1.89 1.39 2rp3A1 ILE 40 HG12 -0.45 -0.08 -0.62 -0.04 1.49 0.31 2rp3A1 ILE 40 HG13 -0.66 -0.11 -0.18 -0.04 1.21 0.21 2rp3A1 ILE 40 HG23 -0.96 -0.03 -0.29 -0.04 0.93 -0.39 2rp3A1 ILE 40 HD13 -1.79 0.03 -0.26 -0.04 0.88 -1.18 2rp3A1 ALA 41 H -0.18 0.58 0.13 -0.55 8.40 8.39 2rp3A1 ALA 41 HA 0.08 0.17 0.48 -0.75 4.34 4.32 2rp3A1 ALA 41 HB3 -0.01 -0.02 -0.03 -0.04 1.41 1.30 2rp3A1 ALA 42 H 0.07 0.34 -0.01 -0.55 8.40 8.26 2rp3A1 ALA 42 HA -0.00 0.19 0.74 -0.75 4.34 4.52 2rp3A1 ALA 42 HB3 0.10 0.01 0.03 -0.04 1.41 1.51 2rp3A1 VAL 43 H -0.02 0.49 0.13 -0.55 8.24 8.30 2rp3A1 VAL 43 HA -0.01 0.16 0.89 -0.75 4.13 4.41 2rp3A1 VAL 43 HB -0.02 0.05 0.11 -0.04 2.12 2.23 2rp3A1 VAL 43 HG13 -0.01 -0.00 -0.08 -0.04 0.97 0.83 2rp3A1 VAL 43 HG23 -0.01 0.01 -0.25 -0.04 0.95 0.66 2rp3A1 ASP 44 H -0.03 0.27 0.08 -0.55 8.40 8.18 2rp3A1 ASP 44 HA -0.04 -0.19 0.41 -0.75 4.63 4.06 2rp3A1 ASP 44 HB2 -0.02 0.14 -0.38 -0.04 2.71 2.41 2rp3A1 ASP 44 HB3 -0.02 0.05 0.25 -0.04 2.70 2.93 2rp3A1 GLY 45 H -0.03 0.06 -0.48 -0.55 8.43 7.44 2rp3A1 GLY 45 HA2 -0.00 -0.02 -0.06 -0.51 4.01 3.42 2rp3A1 GLY 45 HA3 -0.02 0.12 0.38 -0.51 4.01 3.98 2rp3A1 SER 46 H -0.02 -0.06 -0.25 -0.55 8.46 7.58 2rp3A1 SER 46 HA -0.04 0.11 0.76 -0.75 4.49 4.57 2rp3A1 SER 46 HB2 -0.03 0.00 0.06 -0.04 3.95 3.95 2rp3A1 SER 46 HB3 -0.03 0.01 -0.01 -0.04 3.93 3.85 2rp3A1 LEU 47 H -0.11 0.14 0.05 -0.55 8.37 7.90 2rp3A1 LEU 47 HA -0.22 0.33 0.68 -0.75 4.35 4.39 2rp3A1 LEU 47 HB2 -0.27 0.02 -0.03 -0.04 1.64 1.32 2rp3A1 LEU 47 HB3 -0.52 -0.00 -0.16 -0.04 1.64 0.92 2rp3A1 LEU 47 HG -0.13 -0.07 -0.19 -0.04 1.64 1.20 2rp3A1 LEU 47 HD13 -0.26 0.00 -0.30 -0.04 0.93 0.33 2rp3A1 LEU 47 HD23 -0.27 -0.00 -0.33 -0.04 0.89 0.24 2rp3A1 LYS 48 H -0.22 0.44 0.32 -0.55 8.42 8.41 2rp3A1 LYS 48 HA -0.20 0.11 0.85 -0.75 4.32 4.33 2rp3A1 LYS 48 HB2 -0.06 0.01 0.02 -0.04 1.87 1.80 2rp3A1 LYS 48 HB3 -0.01 0.02 0.02 -0.04 1.79 1.78 2rp3A1 LYS 48 HG2 -0.07 -0.01 -0.54 -0.04 1.46 0.80 2rp3A1 LYS 48 HG3 -0.02 -0.00 -0.10 -0.04 1.46 1.29 2rp3A1 LYS 48 HD2 0.02 -0.04 0.02 -0.04 1.69 1.65 2rp3A1 LYS 48 HD3 -0.04 0.14 -0.07 -0.04 1.68 1.67 2rp3A1 LYS 48 HE2 -0.01 -0.00 -0.10 -0.04 2.99 2.83 2rp3A1 LYS 48 HE3 0.01 -0.01 -0.04 -0.04 2.99 2.91 2rp3A1 TRP 49 H 0.06 0.07 0.10 -0.55 7.97 7.65 2rp3A1 TRP 49 HA -0.08 0.32 0.56 -0.75 4.62 4.66 2rp3A1 TRP 49 HB2 -0.02 0.01 0.09 -0.04 3.23 3.27 2rp3A1 TRP 49 HB3 -0.14 -0.13 0.19 -0.04 3.23 3.12 2rp3A1 TRP 49 HD1 0.16 0.02 0.04 -0.04 7.22 7.40 2rp3A1 TRP 49 HE1 0.15 -0.00 0.00 -0.04 10.20 10.30 2rp3A1 TRP 49 HE3 -0.10 0.17 0.10 -0.04 7.59 7.72 2rp3A1 TRP 49 HZ2 0.10 0.11 -0.22 -0.04 7.44 7.39 2rp3A1 TRP 49 HZ3 -0.00 -0.04 -0.09 -0.04 7.13 6.95 2rp3A1 TRP 49 HH2 0.05 -0.05 -0.05 -0.04 7.19 7.09 2rp3A1 GLN 50 H 0.26 0.09 0.15 -0.55 8.47 8.43 2rp3A1 GLN 50 HA -0.01 0.01 0.32 -0.75 4.36 3.93 2rp3A1 GLN 50 HB2 0.05 0.01 0.13 -0.04 2.15 2.30 2rp3A1 GLN 50 HB3 0.10 -0.03 0.05 -0.04 2.02 2.10 2rp3A1 GLN 50 HG2 0.14 -0.15 -0.56 -0.04 2.40 1.79 2rp3A1 GLN 50 HG3 0.07 0.23 -0.15 -0.04 2.39 2.51 2rp3A1 GLN 50 HE21 0.04 0.02 0.03 -0.04 6.97 7.02 2rp3A1 GLN 50 HE22 0.04 -0.01 -0.01 -0.04 7.69 7.67 2rp3A1 GLY 51 H -0.03 0.10 -0.50 -0.55 8.43 7.45 2rp3A1 GLY 51 HA2 -0.00 0.10 0.39 -0.51 4.01 3.99 2rp3A1 GLY 51 HA3 -0.02 0.07 -0.04 -0.51 4.01 3.51 2rp3A1 SER 52 H 0.01 0.23 -0.00 -0.55 8.46 8.15 2rp3A1 SER 52 HA 0.06 0.34 0.62 -0.75 4.49 4.76 2rp3A1 SER 52 HB2 0.00 -0.13 0.17 -0.04 3.95 3.95 2rp3A1 SER 52 HB3 0.00 0.10 -0.03 -0.04 3.93 3.96 2rp3A1 ASN 53 H 0.01 0.22 0.27 -0.55 8.53 8.49 2rp3A1 ASN 53 HA -0.05 -0.07 0.41 -0.75 4.76 4.30 2rp3A1 ASN 53 HB2 0.00 0.19 -0.15 -0.04 2.88 2.89 2rp3A1 ASN 53 HB3 -0.01 0.01 0.27 -0.04 2.79 3.02 2rp3A1 ASN 53 HD21 -0.04 -0.08 0.07 -0.04 7.03 6.95 2rp3A1 ASN 53 HD22 -0.03 0.04 0.03 -0.04 7.74 7.74 2rp3A1 PHE 54 H -0.03 0.03 0.09 -0.55 8.34 7.88 2rp3A1 PHE 54 HA -0.03 0.21 0.79 -0.75 4.62 4.83 2rp3A1 PHE 54 HB2 -0.07 0.04 -0.48 -0.04 3.15 2.60 2rp3A1 PHE 54 HB3 -0.08 0.24 -0.58 -0.04 3.06 2.60 2rp3A1 PHE 54 HD2 -0.06 0.13 -0.29 -0.04 7.28 7.01 2rp3A1 PHE 54 HE2 -0.06 -0.05 -0.41 -0.04 7.38 6.83 2rp3A1 PHE 54 HZ -0.05 -0.02 -0.12 -0.04 7.32 7.09 2rp3A1 ILE 55 H -0.89 -0.03 0.11 -0.55 8.25 6.89 2rp3A1 ILE 55 HA -0.67 0.21 0.37 -0.75 4.18 3.33 2rp3A1 ILE 55 HB -0.89 -0.04 0.05 -0.04 1.89 0.97 2rp3A1 ILE 55 HG12 -0.22 -0.07 -0.11 -0.04 1.49 1.05 2rp3A1 ILE 55 HG13 -0.20 0.08 -0.14 -0.04 1.21 0.91 2rp3A1 ILE 55 HG23 -0.27 -0.03 -0.01 -0.04 0.93 0.58 2rp3A1 ILE 55 HD13 -0.23 0.07 -0.07 -0.04 0.88 0.61 2rp3A1 GLU 56 H -0.19 -0.04 -0.30 -0.55 8.60 7.52 2rp3A1 GLU 56 HA -0.07 0.10 0.35 -0.75 4.29 3.92 2rp3A1 GLU 56 HB2 -0.03 0.07 0.00 -0.04 2.09 2.09 2rp3A1 GLU 56 HB3 -0.06 -0.04 0.05 -0.04 1.99 1.90 2rp3A1 GLU 56 HG2 -0.06 -0.25 -0.20 -0.04 2.34 1.79 2rp3A1 GLU 56 HG3 -0.03 0.06 -0.26 -0.04 2.34 2.06 2rp3A1 ALA 57 H -0.03 0.12 -0.73 -0.55 8.40 7.21 2rp3A1 ALA 57 HA 0.07 0.17 0.77 -0.75 4.34 4.60 2rp3A1 ALA 57 HB3 0.01 -0.00 0.07 -0.04 1.41 1.45 2rp3A1 CYS 58 H 0.02 0.43 -0.25 -0.55 8.50 8.15 2rp3A1 CYS 58 HA 0.30 0.21 0.95 -0.75 4.58 5.29 2rp3A1 CYS 58 HB2 0.17 -0.12 -0.15 -0.04 2.97 2.83 2rp3A1 CYS 58 HB3 0.23 0.01 -0.10 -0.04 2.97 3.08 2rp3A1 ARG 59 H 0.02 0.61 0.32 -0.55 8.46 8.85 2rp3A1 ARG 59 HA -0.04 0.09 0.65 -0.75 4.34 4.29 2rp3A1 ARG 59 HB2 -0.11 -0.15 0.17 -0.04 1.90 1.78 2rp3A1 ARG 59 HB3 -0.10 0.15 -0.12 -0.04 1.80 1.68 2rp3A1 ARG 59 HG2 -0.31 0.00 -0.17 -0.04 1.67 1.16 2rp3A1 ARG 59 HG3 -0.30 -0.00 -0.08 -0.04 1.67 1.24 2rp3A1 ARG 59 HD2 -0.31 0.05 -0.20 -0.04 3.22 2.72 2rp3A1 ARG 59 HD3 -0.34 -0.02 -0.20 -0.04 3.22 2.62 2rp3A1 ASN 60 H -0.06 0.14 0.17 -0.55 8.53 8.24 2rp3A1 ASN 60 HA -0.03 0.04 0.37 -0.75 4.76 4.39 2rp3A1 ASN 60 HB2 -0.06 0.10 0.08 -0.04 2.88 2.96 2rp3A1 ASN 60 HB3 -0.04 0.02 0.15 -0.04 2.79 2.89 2rp3A1 ASN 60 HD21 -0.19 0.03 -0.15 -0.04 7.03 6.68 2rp3A1 ASN 60 HD22 -0.17 0.03 -0.07 -0.04 7.74 7.49 2rp3A1 THR 61 H 0.01 -0.04 0.03 -0.55 8.28 7.73 2rp3A1 THR 61 HA 0.04 0.47 0.96 -0.75 4.39 5.10 2rp3A1 THR 61 HB 0.10 0.05 -0.10 -0.04 4.32 4.33 2rp3A1 THR 61 HG23 0.12 0.01 -0.19 -0.04 1.22 1.12 2rp3A1 GLN 62 H 0.03 0.60 0.28 -0.55 8.47 8.84 2rp3A1 GLN 62 HA 0.03 0.23 0.53 -0.75 4.36 4.40 2rp3A1 GLN 62 HB2 0.02 -0.05 0.15 -0.04 2.15 2.23 2rp3A1 GLN 62 HB3 0.02 0.11 -0.15 -0.04 2.02 1.96 2rp3A1 GLN 62 HG2 0.01 0.02 -0.19 -0.04 2.40 2.20 2rp3A1 GLN 62 HG3 0.02 0.06 -0.09 -0.04 2.39 2.34 2rp3A1 GLN 62 HE21 0.02 0.00 -0.07 -0.04 6.97 6.88 2rp3A1 GLN 62 HE22 0.01 -0.02 -0.06 -0.04 7.69 7.58 2rp3A1 LEU 63 H 0.04 0.17 0.19 -0.55 8.37 8.22 2rp3A1 LEU 63 HA 0.07 0.21 0.72 -0.75 4.35 4.60 2rp3A1 LEU 63 HB2 0.07 -0.09 -0.02 -0.04 1.64 1.56 2rp3A1 LEU 63 HB3 0.05 0.03 0.10 -0.04 1.64 1.78 2rp3A1 LEU 63 HG 0.07 -0.09 -0.31 -0.04 1.64 1.26 2rp3A1 LEU 63 HD13 0.14 0.09 -0.17 -0.04 0.93 0.94 2rp3A1 LEU 63 HD23 0.06 0.08 -0.14 -0.04 0.89 0.84 2rp3A1 ALA 64 H 0.06 0.56 0.23 -0.55 8.40 8.70 2rp3A1 ALA 64 HA 0.03 0.20 0.85 -0.75 4.34 4.67 2rp3A1 ALA 64 HB3 0.03 0.01 -0.09 -0.04 1.41 1.32 2rp3A1 GLY 65 H 0.02 0.25 0.06 -0.55 8.43 8.21 2rp3A1 GLY 65 HA2 0.02 0.09 0.40 -0.51 4.01 4.01 2rp3A1 GLY 65 HA3 0.02 0.05 0.46 -0.51 4.01 4.03 2rp3A1 SER 66 H 0.04 0.53 -0.10 -0.55 8.46 8.38 2rp3A1 SER 66 HA 0.02 0.07 0.27 -0.75 4.49 4.10 2rp3A1 SER 66 HB2 -0.00 -0.06 -0.41 -0.04 3.95 3.44 2rp3A1 SER 66 HB3 -0.04 -0.00 -0.08 -0.04 3.93 3.77 2rp3A1 SER 67 H 0.04 0.16 0.13 -0.55 8.46 8.24 2rp3A1 SER 67 HA 0.19 0.25 0.78 -0.75 4.49 4.95 2rp3A1 SER 67 HB2 0.05 -0.03 0.14 -0.04 3.95 4.06 2rp3A1 SER 67 HB3 -0.08 0.09 -0.09 -0.04 3.93 3.81 2rp3A1 GLU 68 H 0.09 0.24 0.17 -0.55 8.60 8.55 2rp3A1 GLU 68 HA 0.13 0.09 1.11 -0.75 4.29 4.86 2rp3A1 GLU 68 HB2 0.05 0.12 0.08 -0.04 2.09 2.30 2rp3A1 GLU 68 HB3 0.06 0.00 0.02 -0.04 1.99 2.03 2rp3A1 GLU 68 HG2 0.08 -0.02 -0.23 -0.04 2.34 2.12 2rp3A1 GLU 68 HG3 0.05 -0.06 -0.01 -0.04 2.34 2.29 2rp3A1 LEU 69 H 0.06 0.56 0.30 -0.55 8.37 8.74 2rp3A1 LEU 69 HA 0.04 0.28 1.04 -0.75 4.35 4.96 2rp3A1 LEU 69 HB2 0.05 -0.05 -0.14 -0.04 1.64 1.46 2rp3A1 LEU 69 HB3 -0.05 0.03 0.10 -0.04 1.64 1.69 2rp3A1 LEU 69 HG -0.05 -0.07 -0.19 -0.04 1.64 1.29 2rp3A1 LEU 69 HD13 -0.13 0.00 -0.44 -0.04 0.93 0.32 2rp3A1 LEU 69 HD23 0.04 0.03 -0.12 -0.04 0.89 0.79 2rp3A1 ALA 70 H 0.02 0.40 0.21 -0.55 8.40 8.49 2rp3A1 ALA 70 HA -0.00 0.29 0.95 -0.75 4.34 4.82 2rp3A1 ALA 70 HB3 0.01 -0.01 0.01 -0.04 1.41 1.38 2rp3A1 ALA 71 H 0.01 0.70 0.40 -0.55 8.40 8.96 2rp3A1 ALA 71 HA 0.02 0.38 0.59 -0.75 4.34 4.58 2rp3A1 ALA 71 HB3 0.07 -0.01 -0.20 -0.04 1.41 1.23 2rp3A1 GLU 72 H 0.03 0.57 0.25 -0.55 8.60 8.90 2rp3A1 GLU 72 HA 0.10 0.36 1.09 -0.75 4.29 5.09 2rp3A1 GLU 72 HB2 -0.09 0.01 0.12 -0.04 2.09 2.09 2rp3A1 GLU 72 HB3 0.06 -0.05 -0.07 -0.04 1.99 1.90 2rp3A1 GLU 72 HG2 0.05 0.09 -0.17 -0.04 2.34 2.27 2rp3A1 GLU 72 HG3 -0.01 -0.02 -0.11 -0.04 2.34 2.16 2rp3A1 CYS 73 H 0.18 0.44 0.27 -0.55 8.50 8.85 2rp3A1 CYS 73 HA 0.33 0.33 1.06 -0.75 4.58 5.54 2rp3A1 CYS 73 HB2 0.07 -0.03 -0.09 -0.04 2.97 2.88 2rp3A1 CYS 73 HB3 0.07 0.01 -0.11 -0.04 2.97 2.90 2rp3A1 LYS 74 H -0.07 0.67 0.24 -0.55 8.42 8.71 2rp3A1 LYS 74 HA -0.71 0.01 0.15 -0.75 4.32 3.01 2rp3A1 LYS 74 HB2 -0.63 0.11 0.11 -0.04 1.87 1.43 2rp3A1 LYS 74 HB3 -0.34 0.04 -0.03 -0.04 1.79 1.41 2rp3A1 LYS 74 HG2 -0.57 -0.14 -0.33 -0.04 1.46 0.38 2rp3A1 LYS 74 HG3 -2.22 -0.04 -0.24 -0.04 1.46 -1.08 2rp3A1 LYS 74 HD2 -0.32 0.01 -0.06 -0.04 1.69 1.28 2rp3A1 LYS 74 HD3 -0.24 0.02 -0.05 -0.04 1.68 1.36 2rp3A1 LYS 74 HE2 -0.17 -0.01 -0.09 -0.04 2.99 2.68 2rp3A1 LYS 74 HE3 -0.01 -0.01 -0.03 -0.04 2.99 2.89 2rp3A1 THR 75 H -0.21 0.52 0.23 -0.55 8.28 8.28 2rp3A1 THR 75 HA -0.07 -0.00 0.18 -0.75 4.39 3.74 2rp3A1 THR 75 HB -0.05 -0.09 0.17 -0.04 4.32 4.31 2rp3A1 THR 75 HG23 -0.04 0.15 0.06 -0.04 1.22 1.35 2rp3A1 ALA 76 H -0.05 0.20 0.20 -0.55 8.40 8.21 2rp3A1 ALA 76 HA -0.05 0.14 0.42 -0.75 4.34 4.09 2rp3A1 ALA 76 HB3 -0.03 0.02 0.13 -0.04 1.41 1.49 2rp3A1 ALA 77 H -0.05 -0.02 -0.31 -0.55 8.40 7.47 2rp3A1 ALA 77 HA -0.04 0.17 0.53 -0.75 4.34 4.25 2rp3A1 ALA 77 HB3 -0.03 0.00 0.01 -0.04 1.41 1.35 2rp3A1 GLY 78 H -0.10 0.17 -0.47 -0.55 8.43 7.48 2rp3A1 GLY 78 HA2 -0.17 0.08 0.18 -0.51 4.01 3.60 2rp3A1 GLY 78 HA3 -0.09 0.19 0.71 -0.51 4.01 4.31 2rp3A1 GLN 79 H -0.14 -0.05 0.08 -0.55 8.47 7.81 2rp3A1 GLN 79 HA -0.06 0.21 0.88 -0.75 4.36 4.63 2rp3A1 GLN 79 HB2 -0.04 -0.11 0.01 -0.04 2.15 1.97 2rp3A1 GLN 79 HB3 -0.01 0.09 -0.13 -0.04 2.02 1.93 2rp3A1 GLN 79 HG2 -0.00 0.08 -0.04 -0.04 2.40 2.40 2rp3A1 GLN 79 HG3 -0.03 0.01 -0.31 -0.04 2.39 2.02 2rp3A1 GLN 79 HE21 -0.01 0.02 -0.08 -0.04 6.97 6.85 2rp3A1 GLN 79 HE22 -0.00 0.00 -0.04 -0.04 7.69 7.61 2rp3A1 PHE 80 H 0.10 0.19 0.08 -0.55 8.34 8.16 2rp3A1 PHE 80 HA 0.00 0.20 0.29 -0.75 4.62 4.36 2rp3A1 PHE 80 HB2 0.00 -0.01 0.11 -0.04 3.15 3.21 2rp3A1 PHE 80 HB3 0.00 0.04 -0.11 -0.04 3.06 2.95 2rp3A1 PHE 80 HD2 0.00 -0.02 -0.37 -0.04 7.28 6.85 2rp3A1 PHE 80 HE2 -0.00 0.10 -0.12 -0.04 7.38 7.32 2rp3A1 PHE 80 HZ -0.01 0.04 -0.16 -0.04 7.32 7.16 2rp3A1 VAL 81 H 0.10 0.58 0.39 -0.55 8.24 8.75 2rp3A1 VAL 81 HA 0.06 0.15 0.81 -0.75 4.13 4.39 2rp3A1 VAL 81 HB 0.02 -0.03 0.15 -0.04 2.12 2.22 2rp3A1 VAL 81 HG13 0.01 0.01 -0.05 -0.04 0.97 0.90 2rp3A1 VAL 81 HG23 0.02 0.07 0.11 -0.04 0.95 1.11 2rp3A1 SER 82 H 0.03 0.14 0.16 -0.55 8.46 8.25 2rp3A1 SER 82 HA 0.04 0.18 0.79 -0.75 4.49 4.74 2rp3A1 SER 82 HB2 0.02 0.01 0.03 -0.04 3.95 3.97 2rp3A1 SER 82 HB3 0.02 -0.01 0.07 -0.04 3.93 3.98 2rp3A1 THR 83 H 0.03 0.67 0.44 -0.55 8.28 8.87 2rp3A1 THR 83 HA -0.01 0.13 0.92 -0.75 4.39 4.68 2rp3A1 THR 83 HB -0.05 -0.14 0.04 -0.04 4.32 4.12 2rp3A1 THR 83 HG23 0.01 -0.01 -0.28 -0.04 1.22 0.91 2rp3A1 LYS 84 H -0.03 0.24 0.28 -0.55 8.42 8.35 2rp3A1 LYS 84 HA -0.03 0.38 0.93 -0.75 4.32 4.86 2rp3A1 LYS 84 HB2 0.01 -0.09 -0.02 -0.04 1.87 1.73 2rp3A1 LYS 84 HB3 0.00 0.03 -0.12 -0.04 1.79 1.66 2rp3A1 LYS 84 HG2 0.01 0.03 -0.04 -0.04 1.46 1.42 2rp3A1 LYS 84 HG3 -0.00 -0.01 0.14 -0.04 1.46 1.55 2rp3A1 LYS 84 HD2 0.01 0.03 -0.03 -0.04 1.69 1.66 2rp3A1 LYS 84 HD3 0.02 -0.02 -0.37 -0.04 1.68 1.26 2rp3A1 LYS 84 HE2 0.03 -0.05 -0.10 -0.04 2.99 2.82 2rp3A1 LYS 84 HE3 0.02 0.03 -0.05 -0.04 2.99 2.95 2rp3A1 ILE 85 H -0.01 0.22 0.20 -0.55 8.25 8.11 2rp3A1 ILE 85 HA 0.04 0.09 0.57 -0.75 4.18 4.12 2rp3A1 ILE 85 HB -0.21 0.21 -0.22 -0.04 1.89 1.63 2rp3A1 ILE 85 HG12 0.18 0.02 -0.20 -0.04 1.49 1.45 2rp3A1 ILE 85 HG13 0.07 -0.01 0.12 -0.04 1.21 1.35 2rp3A1 ILE 85 HG23 -0.30 0.01 -0.18 -0.04 0.93 0.42 2rp3A1 ILE 85 HD13 -1.11 0.03 -0.22 -0.04 0.88 -0.46 2rp3A1 ASN 86 H 0.20 0.22 0.16 -0.55 8.53 8.57 2rp3A1 ASN 86 HA 0.17 0.07 0.80 -0.75 4.76 5.04 2rp3A1 ASN 86 HB2 0.13 0.06 0.17 -0.04 2.88 3.19 2rp3A1 ASN 86 HB3 0.16 -0.03 0.13 -0.04 2.79 3.01 2rp3A1 ASN 86 HD21 0.05 0.02 -0.02 -0.04 7.03 7.04 2rp3A1 ASN 86 HD22 0.06 0.05 0.01 -0.04 7.74 7.82 2rp3A1 LEU 87 H 0.26 0.68 0.51 -0.55 8.37 9.27 2rp3A1 LEU 87 HA 0.60 0.08 0.42 -0.75 4.35 4.69 2rp3A1 LEU 87 HB2 0.45 0.08 0.06 -0.04 1.64 2.19 2rp3A1 LEU 87 HB3 0.22 -0.01 -0.01 -0.04 1.64 1.79 2rp3A1 LEU 87 HG 0.23 0.01 -0.15 -0.04 1.64 1.68 2rp3A1 LEU 87 HD13 0.21 -0.01 -0.36 -0.04 0.93 0.73 2rp3A1 LEU 87 HD23 0.21 0.00 -0.13 -0.04 0.89 0.93 2rp3A1 ASP 88 H 0.23 0.26 -0.00 -0.55 8.40 8.34 2rp3A1 ASP 88 HA 0.24 0.10 0.51 -0.75 4.63 4.73 2rp3A1 ASP 88 HB2 0.03 0.06 0.18 -0.04 2.71 2.93 2rp3A1 ASP 88 HB3 0.07 -0.04 0.15 -0.04 2.70 2.84 2rp3A1 ASP 89 H 0.07 0.19 -0.73 -0.55 8.40 7.39 2rp3A1 ASP 89 HA -0.24 0.11 0.37 -0.75 4.63 4.11 2rp3A1 ASP 89 HB2 0.15 0.01 0.15 -0.04 2.71 2.97 2rp3A1 ASP 89 HB3 -0.22 -0.01 0.00 -0.04 2.70 2.44 2rp3A1 HIS 90 H -0.32 0.13 -0.45 -0.55 8.41 7.23 2rp3A1 HIS 90 HA -0.45 0.43 0.53 -0.75 4.63 4.39 2rp3A1 HIS 90 HB2 -1.18 -0.05 0.00 -0.04 3.26 1.99 2rp3A1 HIS 90 HB3 -1.19 -0.27 0.03 -0.04 3.20 1.72 2rp3A1 HIS 90 HD2 -2.66 -0.06 -0.18 -0.04 6.97 4.02 2rp3A1 HIS 90 HE1 -0.17 -0.03 0.02 -0.04 7.75 7.53 2rp3A1 ILE 91 H -0.25 0.24 0.23 -0.55 8.25 7.92 2rp3A1 ILE 91 HA -0.08 0.19 0.62 -0.75 4.18 4.15 2rp3A1 ILE 91 HB -0.27 -0.08 0.08 -0.04 1.89 1.57 2rp3A1 ILE 91 HG12 -0.01 -0.01 0.23 -0.04 1.49 1.65 2rp3A1 ILE 91 HG13 0.09 -0.10 0.05 -0.04 1.21 1.20 2rp3A1 ILE 91 HG23 -0.59 0.01 -0.13 -0.04 0.93 0.19 2rp3A1 ILE 91 HD13 0.19 0.00 -0.08 -0.04 0.88 0.95 2rp3A1 ALA 92 H -0.05 0.61 0.35 -0.55 8.40 8.75 2rp3A1 ALA 92 HA 0.11 0.28 0.72 -0.75 4.34 4.70 2rp3A1 ALA 92 HB3 -0.02 -0.03 0.00 -0.04 1.41 1.32 2rp3A1 ASN 93 H 0.07 0.30 0.07 -0.55 8.53 8.42 2rp3A1 ASN 93 HA 0.07 0.32 0.89 -0.75 4.76 5.29 2rp3A1 ASN 93 HB2 0.17 -0.02 -0.14 -0.04 2.88 2.85 2rp3A1 ASN 93 HB3 0.08 0.02 0.11 -0.04 2.79 2.96 2rp3A1 ASN 93 HD21 0.06 0.03 -0.05 -0.04 7.03 7.03 2rp3A1 ASN 93 HD22 0.07 0.02 -0.16 -0.04 7.74 7.63 2rp3A1 ILE 94 H 0.03 0.81 0.20 -0.55 8.25 8.73 2rp3A1 ILE 94 HA 0.02 0.17 0.91 -0.75 4.18 4.52 2rp3A1 ILE 94 HB 0.01 0.00 0.04 -0.04 1.89 1.91 2rp3A1 ILE 94 HG12 0.01 -0.06 -0.27 -0.04 1.49 1.12 2rp3A1 ILE 94 HG13 0.00 0.02 -0.11 -0.04 1.21 1.09 2rp3A1 ILE 94 HG23 0.01 0.00 -0.08 -0.04 0.93 0.81 2rp3A1 ILE 94 HD13 0.00 0.06 -0.24 -0.04 0.88 0.66 2rp3A1 ASP 95 H 0.01 0.27 0.13 -0.55 8.40 8.27 2rp3A1 ASP 95 HA 0.01 -0.08 0.38 -0.75 4.63 4.18 2rp3A1 ASP 95 HB2 0.01 -0.08 0.20 -0.04 2.71 2.79 2rp3A1 ASP 95 HB3 0.01 0.03 -0.03 -0.04 2.70 2.67 2rp3A1 GLY 96 H 0.03 0.11 -0.64 -0.55 8.43 7.39 2rp3A1 GLY 96 HA2 0.05 0.10 -0.19 -0.51 4.01 3.46 2rp3A1 GLY 96 HA3 0.04 0.05 0.25 -0.51 4.01 3.84 2rp3A1 THR 97 H 0.03 0.50 -0.38 -0.55 8.28 7.88 2rp3A1 THR 97 HA 0.02 0.11 0.78 -0.75 4.39 4.55 2rp3A1 THR 97 HB 0.01 -0.02 -0.04 -0.04 4.32 4.23 2rp3A1 THR 97 HG23 0.02 0.01 -0.18 -0.04 1.22 1.02 2rp3A1 LEU 98 H 0.01 0.10 0.01 -0.55 8.37 7.95 2rp3A1 LEU 98 HA -0.01 0.29 0.71 -0.75 4.35 4.59 2rp3A1 LEU 98 HB2 -0.04 -0.07 -0.03 -0.04 1.64 1.46 2rp3A1 LEU 98 HB3 -0.16 0.02 -0.08 -0.04 1.64 1.38 2rp3A1 LEU 98 HG 0.01 -0.02 -0.07 -0.04 1.64 1.52 2rp3A1 LEU 98 HD13 -0.04 -0.02 -0.15 -0.04 0.93 0.69 2rp3A1 LEU 98 HD23 0.08 0.01 -0.27 -0.04 0.89 0.67 2rp3A1 LYS 99 H -0.01 0.63 0.24 -0.55 8.42 8.73 2rp3A1 LYS 99 HA 0.03 0.17 0.79 -0.75 4.32 4.56 2rp3A1 LYS 99 HB2 0.00 -0.02 -0.16 -0.04 1.87 1.65 2rp3A1 LYS 99 HB3 0.02 0.01 0.04 -0.04 1.79 1.82 2rp3A1 LYS 99 HG2 0.01 0.02 -0.36 -0.04 1.46 1.09 2rp3A1 LYS 99 HG3 0.01 0.00 -0.12 -0.04 1.46 1.31 2rp3A1 LYS 99 HD2 0.03 -0.01 -0.03 -0.04 1.69 1.63 2rp3A1 LYS 99 HD3 0.02 0.17 -0.50 -0.04 1.68 1.32 2rp3A1 LYS 99 HE2 0.01 0.01 -0.14 -0.04 2.99 2.83 2rp3A1 LYS 99 HE3 0.01 -0.00 -0.07 -0.04 2.99 2.89 2rp3A1 TYR 100 H 0.11 0.20 0.11 -0.55 8.29 8.17 2rp3A1 TYR 100 HA -0.09 0.09 0.70 -0.75 4.56 4.51 2rp3A1 TYR 100 HB2 -0.01 0.01 -0.07 -0.04 3.06 2.95 2rp3A1 TYR 100 HB3 -0.02 0.02 0.09 -0.04 2.98 3.04 2rp3A1 TYR 100 HD2 -0.12 -0.00 -0.09 -0.04 7.15 6.90 2rp3A1 TYR 100 HE2 -0.49 0.02 -0.01 -0.04 6.85 6.33 2rp3A1 GLU 101 H -0.55 0.29 -0.12 -0.55 8.60 7.68 2rp3A1 GLU 101 HA -0.31 0.20 0.65 -0.75 4.29 4.07 2rp3A1 GLU 101 HB2 -0.20 0.08 0.11 -0.04 2.09 2.04 2rp3A1 GLU 101 HB3 -0.16 0.04 0.07 -0.04 1.99 1.90 2rp3A1 GLU 101 HG2 -0.11 -0.14 -0.63 -0.04 2.34 1.41 2rp3A1 GLU 101 HG3 -0.08 -0.03 -0.11 -0.04 2.34 2.08