============================================================================= 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 -5.964 1.629 -3.932 -99.200 -91.000 TYR 9 0.840 -16.189 4.016 -0.615 -99.200 -91.000 TYR 29 0.840 -21.201 0.905 -1.336 -99.200 -91.000 TRP 49 1.040 4.971 -0.601 -6.317 -99.200 -91.000 TRP6 49 1.020 3.231 -1.085 -4.732 -99.200 -91.000 PHE 54 1.000 6.583 -2.000 4.088 -99.200 -91.000 PHE 80 1.000 13.586 3.868 11.182 -99.200 -91.000 HIS 90 0.900 3.122 -2.012 -9.336 -99.200 -91.000 TYR 100 0.840 1.914 -6.214 -6.805 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2rp3A19 LEU 1 HA -0.09 -0.08 0.15 -0.75 4.35 3.57 2rp3A19 LEU 1 HB2 -0.16 0.03 0.02 -0.04 1.64 1.49 2rp3A19 LEU 1 HB3 -0.20 -0.10 -0.04 -0.04 1.64 1.27 2rp3A19 LEU 1 HG -0.09 -0.01 0.04 -0.04 1.64 1.53 2rp3A19 LEU 1 HD13 -0.07 0.01 0.03 -0.04 0.93 0.85 2rp3A19 LEU 1 HD23 -0.11 -0.03 0.03 -0.04 0.89 0.74 2rp3A19 GLY 2 H -0.12 0.03 -0.05 -0.55 8.43 7.75 2rp3A19 GLY 2 HA2 -0.09 0.07 -0.62 -0.51 4.01 2.87 2rp3A19 GLY 2 HA3 -0.13 0.17 0.26 -0.51 4.01 3.79 2rp3A19 LYS 3 H -0.01 0.59 0.26 -0.55 8.42 8.71 2rp3A19 LYS 3 HA -0.00 -0.12 0.37 -0.75 4.32 3.82 2rp3A19 LYS 3 HB2 -0.02 0.14 -0.25 -0.04 1.87 1.70 2rp3A19 LYS 3 HB3 -0.03 -0.10 0.18 -0.04 1.79 1.80 2rp3A19 LYS 3 HG2 -0.04 0.22 0.03 -0.04 1.46 1.62 2rp3A19 LYS 3 HG3 -0.03 0.02 -0.02 -0.04 1.46 1.38 2rp3A19 LYS 3 HD2 -0.04 -0.10 0.05 -0.04 1.69 1.56 2rp3A19 LYS 3 HD3 -0.02 -0.02 0.08 -0.04 1.68 1.67 2rp3A19 LYS 3 HE2 -0.02 -0.05 -0.00 -0.04 2.99 2.87 2rp3A19 LYS 3 HE3 -0.03 0.08 0.01 -0.04 2.99 3.00 2rp3A19 PHE 4 H 0.46 0.33 -0.24 -0.55 8.34 8.34 2rp3A19 PHE 4 HA -0.01 0.11 0.37 -0.75 4.62 4.34 2rp3A19 PHE 4 HB2 0.00 0.02 -0.39 -0.04 3.15 2.75 2rp3A19 PHE 4 HB3 -0.01 0.07 -0.54 -0.04 3.06 2.54 2rp3A19 PHE 4 HD2 0.00 0.12 -0.22 -0.04 7.28 7.14 2rp3A19 PHE 4 HE2 0.04 -0.07 -0.26 -0.04 7.38 7.05 2rp3A19 PHE 4 HZ 0.06 -0.02 -0.07 -0.04 7.32 7.24 2rp3A19 SER 5 H -0.89 0.03 -0.22 -0.55 8.46 6.83 2rp3A19 SER 5 HA -0.69 0.15 0.27 -0.75 4.49 3.47 2rp3A19 SER 5 HB2 -0.67 -0.11 0.02 -0.04 3.95 3.14 2rp3A19 SER 5 HB3 -0.26 0.04 -0.11 -0.04 3.93 3.55 2rp3A19 GLN 6 H -0.14 0.16 -0.63 -0.55 8.47 7.31 2rp3A19 GLN 6 HA -0.05 0.02 0.37 -0.75 4.36 3.95 2rp3A19 GLN 6 HB2 -0.03 0.27 0.10 -0.04 2.15 2.45 2rp3A19 GLN 6 HB3 -0.02 -0.01 0.01 -0.04 2.02 1.96 2rp3A19 GLN 6 HG2 -0.04 -0.03 0.02 -0.04 2.40 2.31 2rp3A19 GLN 6 HG3 -0.05 -0.11 0.02 -0.04 2.39 2.21 2rp3A19 GLN 6 HE21 -0.02 -0.00 -0.00 -0.04 6.97 6.91 2rp3A19 GLN 6 HE22 -0.02 0.00 0.01 -0.04 7.69 7.64 2rp3A19 THR 7 H -0.03 0.40 -0.31 -0.55 8.28 7.80 2rp3A19 THR 7 HA 0.06 0.16 0.80 -0.75 4.39 4.66 2rp3A19 THR 7 HB 0.04 0.01 -0.01 -0.04 4.32 4.32 2rp3A19 THR 7 HG23 0.05 0.00 0.02 -0.04 1.22 1.25 2rp3A19 CYS 8 H -0.03 0.36 -0.23 -0.55 8.50 8.05 2rp3A19 CYS 8 HA 0.02 0.15 0.88 -0.75 4.58 4.88 2rp3A19 CYS 8 HB2 -0.15 -0.11 -0.43 -0.04 2.97 2.23 2rp3A19 CYS 8 HB3 0.11 -0.04 -0.28 -0.04 2.97 2.72 2rp3A19 TYR 9 H -0.39 0.90 0.30 -0.55 8.29 8.55 2rp3A19 TYR 9 HA -0.02 0.10 0.76 -0.75 4.56 4.64 2rp3A19 TYR 9 HB2 -0.03 -0.09 0.11 -0.04 3.06 3.01 2rp3A19 TYR 9 HB3 -0.02 0.10 -0.15 -0.04 2.98 2.86 2rp3A19 TYR 9 HD2 -0.02 -0.02 -0.24 -0.04 7.15 6.83 2rp3A19 TYR 9 HE2 -0.04 -0.03 -0.16 -0.04 6.85 6.58 2rp3A19 ASN 10 H 0.15 0.16 0.18 -0.55 8.53 8.47 2rp3A19 ASN 10 HA 0.07 0.06 0.38 -0.75 4.76 4.51 2rp3A19 ASN 10 HB2 0.19 -0.01 -0.01 -0.04 2.88 3.01 2rp3A19 ASN 10 HB3 -0.07 0.11 0.09 -0.04 2.79 2.89 2rp3A19 ASN 10 HD21 -0.01 -0.02 0.05 -0.04 7.03 7.02 2rp3A19 ASN 10 HD22 0.01 -0.00 0.02 -0.04 7.74 7.73 2rp3A19 SER 11 H 0.05 0.01 -0.07 -0.55 8.46 7.89 2rp3A19 SER 11 HA 0.06 0.27 0.78 -0.75 4.49 4.84 2rp3A19 SER 11 HB2 0.17 -0.06 -0.07 -0.04 3.95 3.95 2rp3A19 SER 11 HB3 0.20 -0.01 -0.09 -0.04 3.93 3.98 2rp3A19 ALA 12 H 0.06 0.60 0.41 -0.55 8.40 8.92 2rp3A19 ALA 12 HA 0.05 0.01 0.62 -0.75 4.34 4.26 2rp3A19 ALA 12 HB3 0.03 0.04 -0.06 -0.04 1.41 1.38 2rp3A19 ILE 13 H 0.04 0.18 0.23 -0.55 8.25 8.14 2rp3A19 ILE 13 HA 0.04 0.40 0.93 -0.75 4.18 4.80 2rp3A19 ILE 13 HB 0.05 -0.17 -0.24 -0.04 1.89 1.48 2rp3A19 ILE 13 HG12 0.06 -0.02 -0.27 -0.04 1.49 1.21 2rp3A19 ILE 13 HG13 0.06 0.09 -0.53 -0.04 1.21 0.79 2rp3A19 ILE 13 HG23 0.06 -0.00 -0.54 -0.04 0.93 0.40 2rp3A19 ILE 13 HD13 0.08 0.01 -0.33 -0.04 0.88 0.59 2rp3A19 GLN 14 H 0.03 0.33 0.05 -0.55 8.47 8.34 2rp3A19 GLN 14 HA 0.02 0.30 0.76 -0.75 4.36 4.68 2rp3A19 GLN 14 HB2 0.01 0.02 -0.25 -0.04 2.15 1.90 2rp3A19 GLN 14 HB3 0.01 -0.03 0.16 -0.04 2.02 2.12 2rp3A19 GLN 14 HG2 0.00 0.09 0.11 -0.04 2.40 2.56 2rp3A19 GLN 14 HG3 0.00 -0.00 0.02 -0.04 2.39 2.37 2rp3A19 GLN 14 HE21 -0.02 -0.03 -0.10 -0.04 6.97 6.78 2rp3A19 GLN 14 HE22 -0.01 0.01 -0.04 -0.04 7.69 7.61 2rp3A19 GLY 15 H 0.02 0.31 0.05 -0.55 8.43 8.27 2rp3A19 GLY 15 HA2 -0.02 0.02 0.41 -0.51 4.01 3.91 2rp3A19 GLY 15 HA3 -0.02 0.19 0.78 -0.51 4.01 4.45 2rp3A19 SER 16 H 0.01 0.27 0.00 -0.55 8.46 8.19 2rp3A19 SER 16 HA 0.22 0.16 0.42 -0.75 4.49 4.53 2rp3A19 SER 16 HB2 -0.16 0.08 -0.32 -0.04 3.95 3.51 2rp3A19 SER 16 HB3 -0.03 -0.03 0.05 -0.04 3.93 3.88 2rp3A19 VAL 17 H 0.04 0.07 -0.06 -0.55 8.24 7.74 2rp3A19 VAL 17 HA 0.04 0.14 0.88 -0.75 4.13 4.43 2rp3A19 VAL 17 HB 0.01 -0.01 -0.07 -0.04 2.12 2.02 2rp3A19 VAL 17 HG13 0.02 0.02 0.02 -0.04 0.97 0.99 2rp3A19 VAL 17 HG23 0.01 0.03 -0.25 -0.04 0.95 0.70 2rp3A19 LEU 18 H 0.03 0.52 0.22 -0.55 8.37 8.59 2rp3A19 LEU 18 HA 0.04 0.21 0.85 -0.75 4.35 4.70 2rp3A19 LEU 18 HB2 0.02 -0.04 0.01 -0.04 1.64 1.59 2rp3A19 LEU 18 HB3 -0.04 -0.03 0.05 -0.04 1.64 1.58 2rp3A19 LEU 18 HG 0.05 -0.03 -0.13 -0.04 1.64 1.48 2rp3A19 LEU 18 HD13 -0.21 -0.01 -0.15 -0.04 0.93 0.52 2rp3A19 LEU 18 HD23 0.07 0.03 -0.18 -0.04 0.89 0.76 2rp3A19 THR 19 H 0.04 0.75 0.39 -0.55 8.28 8.91 2rp3A19 THR 19 HA 0.01 0.26 1.03 -0.75 4.39 4.93 2rp3A19 THR 19 HB 0.02 -0.02 0.07 -0.04 4.32 4.35 2rp3A19 THR 19 HG23 0.00 0.04 -0.13 -0.04 1.22 1.09 2rp3A19 SER 20 H 0.00 0.50 0.23 -0.55 8.46 8.65 2rp3A19 SER 20 HA -0.02 0.29 0.57 -0.75 4.49 4.58 2rp3A19 SER 20 HB2 0.14 -0.09 -0.37 -0.04 3.95 3.59 2rp3A19 SER 20 HB3 0.13 -0.03 -0.22 -0.04 3.93 3.76 2rp3A19 THR 21 H -0.24 0.46 0.18 -0.55 8.28 8.13 2rp3A19 THR 21 HA -0.16 0.10 0.69 -0.75 4.39 4.26 2rp3A19 THR 21 HB -1.08 0.04 0.10 -0.04 4.32 3.34 2rp3A19 THR 21 HG23 -0.14 -0.02 -0.14 -0.04 1.22 0.88 2rp3A19 CYS 22 H -0.06 0.56 0.39 -0.55 8.50 8.84 2rp3A19 CYS 22 HA -0.02 0.17 0.99 -0.75 4.58 4.97 2rp3A19 CYS 22 HB2 0.05 0.14 -0.01 -0.04 2.97 3.10 2rp3A19 CYS 22 HB3 0.08 0.13 0.05 -0.04 2.97 3.18 2rp3A19 GLU 23 H 0.18 0.42 0.22 -0.55 8.60 8.89 2rp3A19 GLU 23 HA 0.24 0.05 0.73 -0.75 4.29 4.55 2rp3A19 GLU 23 HB2 0.11 -0.01 0.17 -0.04 2.09 2.32 2rp3A19 GLU 23 HB3 0.07 0.09 0.06 -0.04 1.99 2.17 2rp3A19 GLU 23 HG2 0.57 -0.07 -0.07 -0.04 2.34 2.73 2rp3A19 GLU 23 HG3 0.28 0.07 0.07 -0.04 2.34 2.73 2rp3A19 ARG 24 H 0.01 0.54 0.24 -0.55 8.46 8.71 2rp3A19 ARG 24 HA 0.02 -0.05 -0.30 -0.75 4.34 3.26 2rp3A19 ARG 24 HB2 -0.04 0.14 -0.62 -0.04 1.90 1.34 2rp3A19 ARG 24 HB3 -0.00 -0.32 -0.06 -0.04 1.80 1.37 2rp3A19 ARG 24 HG2 0.03 0.09 -0.20 -0.04 1.67 1.54 2rp3A19 ARG 24 HG3 0.02 -0.02 -0.72 -0.04 1.67 0.91 2rp3A19 ARG 24 HD2 0.02 0.10 -0.12 -0.04 3.22 3.18 2rp3A19 ARG 24 HD3 -0.00 -0.22 -0.05 -0.04 3.22 2.91 2rp3A19 THR 25 H 0.00 -0.01 0.07 -0.55 8.28 7.79 2rp3A19 THR 25 HA -0.00 0.26 0.71 -0.75 4.39 4.60 2rp3A19 THR 25 HB 0.00 -0.06 0.10 -0.04 4.32 4.32 2rp3A19 THR 25 HG23 -0.00 0.02 0.01 -0.04 1.22 1.21 2rp3A19 ASN 26 H -0.01 -0.17 0.05 -0.55 8.53 7.86 2rp3A19 ASN 26 HA -0.01 0.22 0.82 -0.75 4.76 5.03 2rp3A19 ASN 26 HB2 -0.01 -0.03 0.06 -0.04 2.88 2.86 2rp3A19 ASN 26 HB3 -0.01 -0.09 0.12 -0.04 2.79 2.78 2rp3A19 ASN 26 HD21 -0.00 -0.02 -0.01 -0.04 7.03 6.96 2rp3A19 ASN 26 HD22 -0.00 0.00 0.00 -0.04 7.74 7.70 2rp3A19 GLY 27 H -0.02 -0.08 0.03 -0.55 8.43 7.82 2rp3A19 GLY 27 HA2 -0.03 0.15 0.46 -0.51 4.01 4.08 2rp3A19 GLY 27 HA3 -0.02 -0.05 0.34 -0.51 4.01 3.77 2rp3A19 GLY 28 H -0.06 0.07 0.07 -0.55 8.43 7.97 2rp3A19 GLY 28 HA2 -0.28 0.26 0.72 -0.51 4.01 4.20 2rp3A19 GLY 28 HA3 -0.24 -0.04 0.39 -0.51 4.01 3.60 2rp3A19 TYR 29 H -0.03 0.10 0.19 -0.55 8.29 8.00 2rp3A19 TYR 29 HA 0.07 0.26 0.98 -0.75 4.56 5.11 2rp3A19 TYR 29 HB2 0.07 -0.04 0.05 -0.04 3.06 3.10 2rp3A19 TYR 29 HB3 0.10 0.01 0.02 -0.04 2.98 3.07 2rp3A19 TYR 29 HD2 0.14 0.03 -0.10 -0.04 7.15 7.18 2rp3A19 TYR 29 HE2 0.06 0.02 -0.07 -0.04 6.85 6.82 2rp3A19 ASN 30 H 0.16 0.55 0.29 -0.55 8.53 8.99 2rp3A19 ASN 30 HA 0.07 0.03 0.68 -0.75 4.76 4.78 2rp3A19 ASN 30 HB2 0.04 0.02 -0.14 -0.04 2.88 2.76 2rp3A19 ASN 30 HB3 0.05 0.07 0.04 -0.04 2.79 2.90 2rp3A19 ASN 30 HD21 0.02 -0.02 -0.11 -0.04 7.03 6.88 2rp3A19 ASN 30 HD22 0.03 0.00 0.02 -0.04 7.74 7.75 2rp3A19 THR 31 H 0.03 0.16 0.10 -0.55 8.28 8.02 2rp3A19 THR 31 HA -0.03 0.28 0.90 -0.75 4.39 4.79 2rp3A19 THR 31 HB 0.01 -0.02 0.20 -0.04 4.32 4.46 2rp3A19 THR 31 HG23 -0.02 0.00 -0.18 -0.04 1.22 0.99 2rp3A19 SER 32 H -0.00 0.39 0.24 -0.55 8.46 8.54 2rp3A19 SER 32 HA 0.01 0.17 0.83 -0.75 4.49 4.75 2rp3A19 SER 32 HB2 0.01 -0.00 0.22 -0.04 3.95 4.13 2rp3A19 SER 32 HB3 0.01 0.05 0.03 -0.04 3.93 3.98 2rp3A19 SER 33 H 0.00 0.24 0.26 -0.55 8.46 8.42 2rp3A19 SER 33 HA -0.00 0.29 0.93 -0.75 4.49 4.96 2rp3A19 SER 33 HB2 0.01 -0.06 -0.03 -0.04 3.95 3.83 2rp3A19 SER 33 HB3 0.01 0.05 -0.09 -0.04 3.93 3.85 2rp3A19 ILE 34 H 0.00 0.55 0.28 -0.55 8.25 8.53 2rp3A19 ILE 34 HA 0.01 0.14 0.86 -0.75 4.18 4.44 2rp3A19 ILE 34 HB -0.00 0.23 -0.21 -0.04 1.89 1.87 2rp3A19 ILE 34 HG12 0.04 -0.06 -0.22 -0.04 1.49 1.21 2rp3A19 ILE 34 HG13 0.04 0.00 -0.47 -0.04 1.21 0.75 2rp3A19 ILE 34 HG23 -0.03 -0.02 -0.11 -0.04 0.93 0.72 2rp3A19 ILE 34 HD13 0.03 -0.02 0.08 -0.04 0.88 0.92 2rp3A19 ASP 35 H 0.02 0.21 0.15 -0.55 8.40 8.24 2rp3A19 ASP 35 HA 0.05 0.19 0.77 -0.75 4.63 4.88 2rp3A19 ASP 35 HB2 0.02 0.07 0.16 -0.04 2.71 2.92 2rp3A19 ASP 35 HB3 0.03 -0.02 0.19 -0.04 2.70 2.86 2rp3A19 LEU 36 H 0.11 0.67 0.35 -0.55 8.37 8.96 2rp3A19 LEU 36 HA 0.10 0.13 0.40 -0.75 4.35 4.23 2rp3A19 LEU 36 HB2 0.18 -0.00 -0.07 -0.04 1.64 1.71 2rp3A19 LEU 36 HB3 -0.06 0.01 -0.03 -0.04 1.64 1.53 2rp3A19 LEU 36 HG 0.08 0.05 -0.06 -0.04 1.64 1.67 2rp3A19 LEU 36 HD13 0.04 -0.01 -0.24 -0.04 0.93 0.68 2rp3A19 LEU 36 HD23 0.15 0.01 -0.15 -0.04 0.89 0.85 2rp3A19 ASN 37 H 0.14 0.12 -0.38 -0.55 8.53 7.86 2rp3A19 ASN 37 HA 0.38 0.07 0.52 -0.75 4.76 4.97 2rp3A19 ASN 37 HB2 -0.03 -0.00 0.13 -0.04 2.88 2.94 2rp3A19 ASN 37 HB3 0.02 0.07 0.04 -0.04 2.79 2.88 2rp3A19 ASN 37 HD21 -0.02 -0.01 0.07 -0.04 7.03 7.03 2rp3A19 ASN 37 HD22 -0.00 0.11 -0.17 -0.04 7.74 7.63 2rp3A19 SER 38 H 0.05 0.28 -0.35 -0.55 8.46 7.90 2rp3A19 SER 38 HA -0.00 0.12 0.66 -0.75 4.49 4.51 2rp3A19 SER 38 HB2 -0.01 0.09 0.06 -0.04 3.95 4.05 2rp3A19 SER 38 HB3 -0.02 0.04 0.14 -0.04 3.93 4.04 2rp3A19 VAL 39 H 0.01 0.10 -0.49 -0.55 8.24 7.31 2rp3A19 VAL 39 HA -0.19 0.14 0.64 -0.75 4.13 3.97 2rp3A19 VAL 39 HB -0.43 -0.13 0.14 -0.04 2.12 1.65 2rp3A19 VAL 39 HG13 -0.57 -0.01 -0.23 -0.04 0.97 0.11 2rp3A19 VAL 39 HG23 0.12 -0.02 -0.13 -0.04 0.95 0.88 2rp3A19 ILE 40 H -0.00 0.08 -0.03 -0.55 8.25 7.75 2rp3A19 ILE 40 HA -0.31 0.38 0.79 -0.75 4.18 4.29 2rp3A19 ILE 40 HB -0.52 -0.04 -0.07 -0.04 1.89 1.22 2rp3A19 ILE 40 HG12 -0.29 -0.02 -0.30 -0.04 1.49 0.83 2rp3A19 ILE 40 HG13 -0.70 -0.10 -0.19 -0.04 1.21 0.18 2rp3A19 ILE 40 HG23 -0.94 -0.03 -0.29 -0.04 0.93 -0.37 2rp3A19 ILE 40 HD13 -1.38 0.05 -0.23 -0.04 0.88 -0.72 2rp3A19 ALA 41 H -0.19 0.56 0.19 -0.55 8.40 8.40 2rp3A19 ALA 41 HA 0.08 0.15 0.50 -0.75 4.34 4.31 2rp3A19 ALA 41 HB3 -0.01 -0.01 -0.03 -0.04 1.41 1.31 2rp3A19 ALA 42 H 0.08 0.33 0.01 -0.55 8.40 8.27 2rp3A19 ALA 42 HA 0.01 0.24 0.77 -0.75 4.34 4.60 2rp3A19 ALA 42 HB3 0.10 0.01 0.05 -0.04 1.41 1.53 2rp3A19 VAL 43 H -0.02 0.55 0.18 -0.55 8.24 8.39 2rp3A19 VAL 43 HA -0.01 0.17 0.90 -0.75 4.13 4.43 2rp3A19 VAL 43 HB -0.02 0.03 0.13 -0.04 2.12 2.22 2rp3A19 VAL 43 HG13 -0.01 0.00 -0.08 -0.04 0.97 0.84 2rp3A19 VAL 43 HG23 -0.01 0.02 -0.26 -0.04 0.95 0.66 2rp3A19 ASP 44 H -0.02 0.28 0.07 -0.55 8.40 8.18 2rp3A19 ASP 44 HA -0.04 -0.20 0.42 -0.75 4.63 4.07 2rp3A19 ASP 44 HB2 -0.02 0.00 -0.14 -0.04 2.71 2.52 2rp3A19 ASP 44 HB3 -0.02 0.24 0.16 -0.04 2.70 3.04 2rp3A19 GLY 45 H -0.02 0.07 -0.42 -0.55 8.43 7.51 2rp3A19 GLY 45 HA2 0.00 -0.00 -0.06 -0.51 4.01 3.44 2rp3A19 GLY 45 HA3 -0.01 0.12 0.45 -0.51 4.01 4.06 2rp3A19 SER 46 H -0.02 -0.07 -0.25 -0.55 8.46 7.58 2rp3A19 SER 46 HA -0.04 0.13 0.80 -0.75 4.49 4.63 2rp3A19 SER 46 HB2 -0.03 0.10 0.07 -0.04 3.95 4.06 2rp3A19 SER 46 HB3 -0.04 0.01 -0.06 -0.04 3.93 3.80 2rp3A19 LEU 47 H -0.10 0.17 0.06 -0.55 8.37 7.95 2rp3A19 LEU 47 HA -0.21 0.31 0.70 -0.75 4.35 4.40 2rp3A19 LEU 47 HB2 -0.26 0.04 0.00 -0.04 1.64 1.38 2rp3A19 LEU 47 HB3 -0.48 -0.01 -0.16 -0.04 1.64 0.94 2rp3A19 LEU 47 HG -0.11 -0.06 -0.23 -0.04 1.64 1.20 2rp3A19 LEU 47 HD13 -0.22 0.00 -0.31 -0.04 0.93 0.36 2rp3A19 LEU 47 HD23 -0.22 -0.00 -0.35 -0.04 0.89 0.28 2rp3A19 LYS 48 H -0.21 0.49 0.33 -0.55 8.42 8.47 2rp3A19 LYS 48 HA -0.21 0.10 0.88 -0.75 4.32 4.34 2rp3A19 LYS 48 HB2 -0.07 0.02 0.04 -0.04 1.87 1.82 2rp3A19 LYS 48 HB3 -0.02 0.04 -0.01 -0.04 1.79 1.76 2rp3A19 LYS 48 HG2 -0.07 -0.06 -0.58 -0.04 1.46 0.71 2rp3A19 LYS 48 HG3 -0.03 0.01 -0.12 -0.04 1.46 1.28 2rp3A19 LYS 48 HD2 0.02 -0.00 -0.02 -0.04 1.69 1.65 2rp3A19 LYS 48 HD3 -0.01 0.01 0.03 -0.04 1.68 1.67 2rp3A19 LYS 48 HE2 -0.00 0.00 -0.07 -0.04 2.99 2.88 2rp3A19 LYS 48 HE3 0.02 -0.01 -0.02 -0.04 2.99 2.93 2rp3A19 TRP 49 H 0.01 0.07 0.10 -0.55 7.97 7.61 2rp3A19 TRP 49 HA -0.12 0.28 0.52 -0.75 4.62 4.54 2rp3A19 TRP 49 HB2 -0.08 0.02 0.09 -0.04 3.23 3.22 2rp3A19 TRP 49 HB3 -0.26 -0.13 0.20 -0.04 3.23 3.01 2rp3A19 TRP 49 HD1 0.19 0.03 0.04 -0.04 7.22 7.44 2rp3A19 TRP 49 HE1 0.18 -0.01 0.00 -0.04 10.20 10.33 2rp3A19 TRP 49 HE3 -0.09 0.21 0.07 -0.04 7.59 7.74 2rp3A19 TRP 49 HZ2 0.12 0.10 -0.27 -0.04 7.44 7.35 2rp3A19 TRP 49 HZ3 0.04 -0.02 -0.10 -0.04 7.13 7.00 2rp3A19 TRP 49 HH2 0.05 -0.05 -0.05 -0.04 7.19 7.10 2rp3A19 GLN 50 H 0.19 0.08 0.16 -0.55 8.47 8.35 2rp3A19 GLN 50 HA -0.10 0.03 0.31 -0.75 4.36 3.85 2rp3A19 GLN 50 HB2 0.03 0.02 0.14 -0.04 2.15 2.29 2rp3A19 GLN 50 HB3 0.09 -0.03 0.06 -0.04 2.02 2.10 2rp3A19 GLN 50 HG2 0.08 -0.04 -0.13 -0.04 2.40 2.27 2rp3A19 GLN 50 HG3 0.08 0.15 -0.68 -0.04 2.39 1.90 2rp3A19 GLN 50 HE21 0.03 0.06 -0.15 -0.04 6.97 6.87 2rp3A19 GLN 50 HE22 0.02 -0.04 -0.02 -0.04 7.69 7.61 2rp3A19 GLY 51 H -0.04 0.14 -0.90 -0.55 8.43 7.09 2rp3A19 GLY 51 HA2 -0.01 0.14 0.60 -0.51 4.01 4.22 2rp3A19 GLY 51 HA3 -0.03 0.05 -0.03 -0.51 4.01 3.49 2rp3A19 SER 52 H 0.01 0.21 0.00 -0.55 8.46 8.13 2rp3A19 SER 52 HA 0.07 0.32 0.65 -0.75 4.49 4.78 2rp3A19 SER 52 HB2 0.01 -0.12 0.14 -0.04 3.95 3.94 2rp3A19 SER 52 HB3 0.00 0.10 -0.07 -0.04 3.93 3.92 2rp3A19 ASN 53 H 0.04 0.22 0.27 -0.55 8.53 8.51 2rp3A19 ASN 53 HA -0.03 -0.08 0.41 -0.75 4.76 4.31 2rp3A19 ASN 53 HB2 0.01 0.19 -0.18 -0.04 2.88 2.85 2rp3A19 ASN 53 HB3 -0.00 0.01 0.28 -0.04 2.79 3.03 2rp3A19 ASN 53 HD21 -0.03 -0.03 0.05 -0.04 7.03 6.98 2rp3A19 ASN 53 HD22 -0.02 0.03 0.03 -0.04 7.74 7.74 2rp3A19 PHE 54 H 0.01 0.00 0.12 -0.55 8.34 7.92 2rp3A19 PHE 54 HA -0.03 0.21 0.82 -0.75 4.62 4.87 2rp3A19 PHE 54 HB2 -0.06 0.03 -0.44 -0.04 3.15 2.65 2rp3A19 PHE 54 HB3 -0.07 0.25 -0.57 -0.04 3.06 2.64 2rp3A19 PHE 54 HD2 -0.05 0.10 -0.26 -0.04 7.28 7.03 2rp3A19 PHE 54 HE2 -0.04 -0.05 -0.37 -0.04 7.38 6.87 2rp3A19 PHE 54 HZ -0.04 -0.02 -0.11 -0.04 7.32 7.11 2rp3A19 ILE 55 H -0.90 -0.04 0.12 -0.55 8.25 6.89 2rp3A19 ILE 55 HA -0.77 0.20 0.36 -0.75 4.18 3.21 2rp3A19 ILE 55 HB -0.88 -0.05 0.07 -0.04 1.89 0.99 2rp3A19 ILE 55 HG12 -0.22 -0.07 -0.11 -0.04 1.49 1.05 2rp3A19 ILE 55 HG13 -0.21 0.09 -0.14 -0.04 1.21 0.91 2rp3A19 ILE 55 HG23 -0.25 -0.03 -0.00 -0.04 0.93 0.61 2rp3A19 ILE 55 HD13 -0.26 0.05 -0.06 -0.04 0.88 0.57 2rp3A19 GLU 56 H -0.19 -0.05 -0.28 -0.55 8.60 7.53 2rp3A19 GLU 56 HA -0.07 0.09 0.35 -0.75 4.29 3.90 2rp3A19 GLU 56 HB2 -0.03 0.07 -0.00 -0.04 2.09 2.08 2rp3A19 GLU 56 HB3 -0.06 -0.04 0.05 -0.04 1.99 1.90 2rp3A19 GLU 56 HG2 -0.05 -0.17 -0.14 -0.04 2.34 1.94 2rp3A19 GLU 56 HG3 -0.04 -0.08 -0.27 -0.04 2.34 1.92 2rp3A19 ALA 57 H -0.04 0.11 -0.66 -0.55 8.40 7.27 2rp3A19 ALA 57 HA 0.07 0.17 0.77 -0.75 4.34 4.59 2rp3A19 ALA 57 HB3 0.01 -0.01 0.08 -0.04 1.41 1.44 2rp3A19 CYS 58 H -0.00 0.44 -0.25 -0.55 8.50 8.14 2rp3A19 CYS 58 HA 0.30 0.21 0.96 -0.75 4.58 5.28 2rp3A19 CYS 58 HB2 0.09 -0.14 -0.18 -0.04 2.97 2.71 2rp3A19 CYS 58 HB3 0.23 0.02 -0.08 -0.04 2.97 3.10 2rp3A19 ARG 59 H 0.01 0.61 0.32 -0.55 8.46 8.85 2rp3A19 ARG 59 HA -0.05 0.09 0.62 -0.75 4.34 4.24 2rp3A19 ARG 59 HB2 -0.11 -0.15 0.18 -0.04 1.90 1.77 2rp3A19 ARG 59 HB3 -0.11 0.16 -0.10 -0.04 1.80 1.71 2rp3A19 ARG 59 HG2 -0.31 0.00 -0.16 -0.04 1.67 1.15 2rp3A19 ARG 59 HG3 -0.31 -0.00 -0.08 -0.04 1.67 1.23 2rp3A19 ARG 59 HD2 -0.31 0.06 -0.22 -0.04 3.22 2.70 2rp3A19 ARG 59 HD3 -0.37 -0.03 -0.22 -0.04 3.22 2.57 2rp3A19 ASN 60 H -0.06 0.14 0.18 -0.55 8.53 8.24 2rp3A19 ASN 60 HA -0.03 0.04 0.37 -0.75 4.76 4.38 2rp3A19 ASN 60 HB2 -0.06 0.11 0.05 -0.04 2.88 2.94 2rp3A19 ASN 60 HB3 -0.04 0.03 0.16 -0.04 2.79 2.90 2rp3A19 ASN 60 HD21 -0.16 0.03 -0.11 -0.04 7.03 6.74 2rp3A19 ASN 60 HD22 -0.15 0.02 -0.06 -0.04 7.74 7.52 2rp3A19 THR 61 H 0.01 -0.06 0.01 -0.55 8.28 7.70 2rp3A19 THR 61 HA 0.05 0.36 0.74 -0.75 4.39 4.79 2rp3A19 THR 61 HB 0.10 -0.05 -0.28 -0.04 4.32 4.05 2rp3A19 THR 61 HG23 0.21 0.04 -0.22 -0.04 1.22 1.21 2rp3A19 GLN 62 H 0.03 0.55 0.25 -0.55 8.47 8.76 2rp3A19 GLN 62 HA 0.03 0.21 0.60 -0.75 4.36 4.45 2rp3A19 GLN 62 HB2 0.02 -0.03 0.14 -0.04 2.15 2.25 2rp3A19 GLN 62 HB3 0.02 0.09 -0.14 -0.04 2.02 1.95 2rp3A19 GLN 62 HG2 0.01 0.11 -0.20 -0.04 2.40 2.29 2rp3A19 GLN 62 HG3 0.02 -0.10 -0.22 -0.04 2.39 2.06 2rp3A19 GLN 62 HE21 0.01 0.03 -0.10 -0.04 6.97 6.86 2rp3A19 GLN 62 HE22 0.01 -0.02 -0.06 -0.04 7.69 7.57 2rp3A19 LEU 63 H 0.04 0.12 0.21 -0.55 8.37 8.20 2rp3A19 LEU 63 HA 0.07 0.29 0.76 -0.75 4.35 4.71 2rp3A19 LEU 63 HB2 0.07 -0.11 -0.10 -0.04 1.64 1.46 2rp3A19 LEU 63 HB3 0.05 0.06 0.02 -0.04 1.64 1.74 2rp3A19 LEU 63 HG 0.07 -0.09 -0.27 -0.04 1.64 1.31 2rp3A19 LEU 63 HD13 0.16 0.07 -0.22 -0.04 0.93 0.89 2rp3A19 LEU 63 HD23 0.07 0.05 -0.24 -0.04 0.89 0.73 2rp3A19 ALA 64 H 0.06 0.62 0.26 -0.55 8.40 8.79 2rp3A19 ALA 64 HA 0.03 0.21 0.84 -0.75 4.34 4.66 2rp3A19 ALA 64 HB3 0.03 0.01 -0.08 -0.04 1.41 1.33 2rp3A19 GLY 65 H 0.02 0.25 0.06 -0.55 8.43 8.22 2rp3A19 GLY 65 HA2 0.02 0.10 0.41 -0.51 4.01 4.02 2rp3A19 GLY 65 HA3 0.02 0.04 0.47 -0.51 4.01 4.04 2rp3A19 SER 66 H 0.04 0.49 0.20 -0.55 8.46 8.64 2rp3A19 SER 66 HA 0.02 0.10 0.34 -0.75 4.49 4.19 2rp3A19 SER 66 HB2 -0.01 0.17 -0.28 -0.04 3.95 3.79 2rp3A19 SER 66 HB3 -0.04 -0.06 -0.09 -0.04 3.93 3.70 2rp3A19 SER 67 H 0.03 0.14 0.18 -0.55 8.46 8.27 2rp3A19 SER 67 HA 0.22 0.25 0.76 -0.75 4.49 4.96 2rp3A19 SER 67 HB2 -0.00 -0.04 0.12 -0.04 3.95 3.99 2rp3A19 SER 67 HB3 -0.12 0.09 -0.11 -0.04 3.93 3.75 2rp3A19 GLU 68 H 0.10 0.26 0.20 -0.55 8.60 8.61 2rp3A19 GLU 68 HA 0.13 0.13 1.14 -0.75 4.29 4.93 2rp3A19 GLU 68 HB2 0.05 0.08 0.10 -0.04 2.09 2.28 2rp3A19 GLU 68 HB3 0.06 0.01 0.03 -0.04 1.99 2.04 2rp3A19 GLU 68 HG2 0.08 -0.01 -0.20 -0.04 2.34 2.17 2rp3A19 GLU 68 HG3 0.05 -0.10 0.04 -0.04 2.34 2.29 2rp3A19 LEU 69 H 0.05 0.58 0.32 -0.55 8.37 8.77 2rp3A19 LEU 69 HA 0.04 0.34 1.03 -0.75 4.35 5.00 2rp3A19 LEU 69 HB2 0.04 -0.05 -0.15 -0.04 1.64 1.44 2rp3A19 LEU 69 HB3 -0.05 0.01 0.09 -0.04 1.64 1.65 2rp3A19 LEU 69 HG -0.04 -0.07 -0.21 -0.04 1.64 1.27 2rp3A19 LEU 69 HD13 -0.11 0.00 -0.42 -0.04 0.93 0.36 2rp3A19 LEU 69 HD23 0.04 0.03 -0.16 -0.04 0.89 0.76 2rp3A19 ALA 70 H 0.02 0.43 0.19 -0.55 8.40 8.50 2rp3A19 ALA 70 HA -0.00 0.25 0.95 -0.75 4.34 4.78 2rp3A19 ALA 70 HB3 0.01 -0.01 0.02 -0.04 1.41 1.39 2rp3A19 ALA 71 H 0.01 0.78 0.44 -0.55 8.40 9.08 2rp3A19 ALA 71 HA 0.02 0.37 0.59 -0.75 4.34 4.57 2rp3A19 ALA 71 HB3 0.06 -0.02 -0.30 -0.04 1.41 1.11 2rp3A19 GLU 72 H 0.03 0.55 0.25 -0.55 8.60 8.88 2rp3A19 GLU 72 HA 0.10 0.36 1.12 -0.75 4.29 5.12 2rp3A19 GLU 72 HB2 -0.09 0.01 0.11 -0.04 2.09 2.08 2rp3A19 GLU 72 HB3 0.05 -0.06 -0.06 -0.04 1.99 1.88 2rp3A19 GLU 72 HG2 0.06 0.20 -0.12 -0.04 2.34 2.43 2rp3A19 GLU 72 HG3 -0.00 -0.05 -0.16 -0.04 2.34 2.09 2rp3A19 CYS 73 H 0.18 0.35 0.22 -0.55 8.50 8.71 2rp3A19 CYS 73 HA 0.32 0.32 1.04 -0.75 4.58 5.50 2rp3A19 CYS 73 HB2 0.07 -0.02 -0.12 -0.04 2.97 2.86 2rp3A19 CYS 73 HB3 0.07 0.00 -0.13 -0.04 2.97 2.88 2rp3A19 LYS 74 H -0.03 0.76 0.27 -0.55 8.42 8.87 2rp3A19 LYS 74 HA -0.68 0.02 0.13 -0.75 4.32 3.04 2rp3A19 LYS 74 HB2 -0.52 0.16 0.14 -0.04 1.87 1.61 2rp3A19 LYS 74 HB3 -0.32 0.03 -0.05 -0.04 1.79 1.42 2rp3A19 LYS 74 HG2 -0.60 -0.17 -0.37 -0.04 1.46 0.28 2rp3A19 LYS 74 HG3 -2.30 -0.03 -0.23 -0.04 1.46 -1.15 2rp3A19 LYS 74 HD2 -0.29 0.02 -0.05 -0.04 1.69 1.33 2rp3A19 LYS 74 HD3 -0.24 0.01 -0.05 -0.04 1.68 1.35 2rp3A19 LYS 74 HE2 -0.22 0.18 -0.07 -0.04 2.99 2.83 2rp3A19 LYS 74 HE3 -0.08 -0.04 -0.07 -0.04 2.99 2.77 2rp3A19 THR 75 H -0.21 0.47 0.24 -0.55 8.28 8.23 2rp3A19 THR 75 HA -0.07 0.01 0.23 -0.75 4.39 3.80 2rp3A19 THR 75 HB -0.05 -0.08 0.16 -0.04 4.32 4.31 2rp3A19 THR 75 HG23 -0.04 0.15 0.03 -0.04 1.22 1.33 2rp3A19 ALA 76 H -0.04 0.21 0.20 -0.55 8.40 8.23 2rp3A19 ALA 76 HA -0.05 0.13 0.40 -0.75 4.34 4.07 2rp3A19 ALA 76 HB3 -0.03 0.02 0.13 -0.04 1.41 1.49 2rp3A19 ALA 77 H -0.05 -0.03 -0.37 -0.55 8.40 7.40 2rp3A19 ALA 77 HA -0.04 0.17 0.54 -0.75 4.34 4.26 2rp3A19 ALA 77 HB3 -0.03 -0.00 0.01 -0.04 1.41 1.34 2rp3A19 GLY 78 H -0.10 0.23 -0.41 -0.55 8.43 7.60 2rp3A19 GLY 78 HA2 -0.17 0.07 0.20 -0.51 4.01 3.60 2rp3A19 GLY 78 HA3 -0.09 0.18 0.70 -0.51 4.01 4.28 2rp3A19 GLN 79 H -0.15 -0.05 0.11 -0.55 8.47 7.83 2rp3A19 GLN 79 HA -0.09 0.21 0.87 -0.75 4.36 4.60 2rp3A19 GLN 79 HB2 -0.05 -0.11 -0.00 -0.04 2.15 1.95 2rp3A19 GLN 79 HB3 -0.01 0.10 -0.10 -0.04 2.02 1.96 2rp3A19 GLN 79 HG2 -0.01 0.06 -0.03 -0.04 2.40 2.39 2rp3A19 GLN 79 HG3 -0.04 0.03 -0.42 -0.04 2.39 1.92 2rp3A19 GLN 79 HE21 -0.01 -0.01 -0.05 -0.04 6.97 6.87 2rp3A19 GLN 79 HE22 -0.01 0.05 -0.09 -0.04 7.69 7.59 2rp3A19 PHE 80 H 0.08 0.19 0.08 -0.55 8.34 8.14 2rp3A19 PHE 80 HA 0.00 0.20 0.31 -0.75 4.62 4.37 2rp3A19 PHE 80 HB2 0.00 -0.01 0.11 -0.04 3.15 3.20 2rp3A19 PHE 80 HB3 0.00 0.04 -0.11 -0.04 3.06 2.96 2rp3A19 PHE 80 HD2 0.00 -0.03 -0.36 -0.04 7.28 6.85 2rp3A19 PHE 80 HE2 -0.00 0.11 -0.13 -0.04 7.38 7.32 2rp3A19 PHE 80 HZ -0.01 0.05 -0.16 -0.04 7.32 7.16 2rp3A19 VAL 81 H 0.11 0.52 0.35 -0.55 8.24 8.67 2rp3A19 VAL 81 HA 0.06 0.16 0.81 -0.75 4.13 4.41 2rp3A19 VAL 81 HB 0.02 -0.05 0.17 -0.04 2.12 2.23 2rp3A19 VAL 81 HG13 0.01 0.01 -0.07 -0.04 0.97 0.88 2rp3A19 VAL 81 HG23 0.02 0.06 0.08 -0.04 0.95 1.07 2rp3A19 SER 82 H 0.03 0.14 0.16 -0.55 8.46 8.25 2rp3A19 SER 82 HA 0.04 0.20 0.85 -0.75 4.49 4.81 2rp3A19 SER 82 HB2 0.02 -0.02 0.11 -0.04 3.95 4.02 2rp3A19 SER 82 HB3 0.02 -0.02 0.20 -0.04 3.93 4.09 2rp3A19 THR 83 H 0.03 0.72 0.44 -0.55 8.28 8.92 2rp3A19 THR 83 HA -0.01 0.14 0.95 -0.75 4.39 4.72 2rp3A19 THR 83 HB -0.04 -0.10 0.01 -0.04 4.32 4.15 2rp3A19 THR 83 HG23 0.02 -0.02 -0.28 -0.04 1.22 0.89 2rp3A19 LYS 84 H -0.03 0.24 0.27 -0.55 8.42 8.35 2rp3A19 LYS 84 HA -0.03 0.40 0.91 -0.75 4.32 4.84 2rp3A19 LYS 84 HB2 0.01 -0.11 -0.01 -0.04 1.87 1.72 2rp3A19 LYS 84 HB3 0.00 0.03 -0.12 -0.04 1.79 1.66 2rp3A19 LYS 84 HG2 0.00 0.06 -0.04 -0.04 1.46 1.44 2rp3A19 LYS 84 HG3 -0.00 0.01 0.00 -0.04 1.46 1.43 2rp3A19 LYS 84 HD2 0.01 0.03 -0.04 -0.04 1.69 1.65 2rp3A19 LYS 84 HD3 0.02 -0.06 -0.11 -0.04 1.68 1.49 2rp3A19 LYS 84 HE2 0.01 -0.03 -0.09 -0.04 2.99 2.85 2rp3A19 LYS 84 HE3 0.01 0.04 -0.07 -0.04 2.99 2.94 2rp3A19 ILE 85 H -0.01 0.18 0.18 -0.55 8.25 8.05 2rp3A19 ILE 85 HA 0.01 0.10 0.56 -0.75 4.18 4.10 2rp3A19 ILE 85 HB -0.24 0.23 -0.17 -0.04 1.89 1.68 2rp3A19 ILE 85 HG12 0.07 -0.03 -0.28 -0.04 1.49 1.21 2rp3A19 ILE 85 HG13 -0.02 0.01 0.10 -0.04 1.21 1.26 2rp3A19 ILE 85 HG23 -0.29 0.01 -0.16 -0.04 0.93 0.46 2rp3A19 ILE 85 HD13 -1.42 0.02 -0.21 -0.04 0.88 -0.77 2rp3A19 ASN 86 H 0.19 0.23 0.15 -0.55 8.53 8.56 2rp3A19 ASN 86 HA 0.17 0.10 0.80 -0.75 4.76 5.08 2rp3A19 ASN 86 HB2 0.14 0.06 0.18 -0.04 2.88 3.22 2rp3A19 ASN 86 HB3 0.18 -0.03 0.16 -0.04 2.79 3.06 2rp3A19 ASN 86 HD21 0.05 0.02 -0.02 -0.04 7.03 7.05 2rp3A19 ASN 86 HD22 0.07 0.05 0.01 -0.04 7.74 7.83 2rp3A19 LEU 87 H 0.28 0.57 0.50 -0.55 8.37 9.17 2rp3A19 LEU 87 HA 0.67 0.05 0.36 -0.75 4.35 4.67 2rp3A19 LEU 87 HB2 0.48 0.07 0.03 -0.04 1.64 2.18 2rp3A19 LEU 87 HB3 0.16 -0.02 -0.02 -0.04 1.64 1.72 2rp3A19 LEU 87 HG 0.22 0.01 -0.14 -0.04 1.64 1.69 2rp3A19 LEU 87 HD13 0.20 0.01 -0.33 -0.04 0.93 0.77 2rp3A19 LEU 87 HD23 0.20 -0.00 -0.14 -0.04 0.89 0.91 2rp3A19 ASP 88 H 0.28 0.26 -0.17 -0.55 8.40 8.23 2rp3A19 ASP 88 HA 0.34 0.09 0.50 -0.75 4.63 4.81 2rp3A19 ASP 88 HB2 0.04 -0.01 0.18 -0.04 2.71 2.87 2rp3A19 ASP 88 HB3 0.08 -0.03 0.13 -0.04 2.70 2.85 2rp3A19 ASP 89 H 0.14 0.38 -0.59 -0.55 8.40 7.79 2rp3A19 ASP 89 HA -0.20 0.10 0.43 -0.75 4.63 4.21 2rp3A19 ASP 89 HB2 0.22 -0.01 0.19 -0.04 2.71 3.07 2rp3A19 ASP 89 HB3 -0.00 -0.02 0.05 -0.04 2.70 2.68 2rp3A19 HIS 90 H -0.35 0.13 -0.27 -0.55 8.41 7.37 2rp3A19 HIS 90 HA -0.50 0.19 0.59 -0.75 4.63 4.16 2rp3A19 HIS 90 HB2 -1.37 -0.01 0.02 -0.04 3.26 1.86 2rp3A19 HIS 90 HB3 -1.38 -0.18 0.03 -0.04 3.20 1.63 2rp3A19 HIS 90 HD2 -0.49 -0.03 0.04 -0.04 6.97 6.45 2rp3A19 HIS 90 HE1 -0.24 -0.03 -0.03 -0.04 7.75 7.41 2rp3A19 ILE 91 H -0.27 0.23 0.24 -0.55 8.25 7.89 2rp3A19 ILE 91 HA -0.13 0.19 0.61 -0.75 4.18 4.09 2rp3A19 ILE 91 HB -0.42 -0.05 0.06 -0.04 1.89 1.44 2rp3A19 ILE 91 HG12 -0.00 -0.04 0.21 -0.04 1.49 1.62 2rp3A19 ILE 91 HG13 0.03 -0.09 0.03 -0.04 1.21 1.14 2rp3A19 ILE 91 HG23 -0.55 0.01 -0.13 -0.04 0.93 0.21 2rp3A19 ILE 91 HD13 0.16 -0.00 -0.12 -0.04 0.88 0.88 2rp3A19 ALA 92 H -0.08 0.72 0.42 -0.55 8.40 8.91 2rp3A19 ALA 92 HA 0.11 0.29 0.71 -0.75 4.34 4.69 2rp3A19 ALA 92 HB3 -0.03 -0.05 -0.00 -0.04 1.41 1.28 2rp3A19 ASN 93 H 0.07 0.30 0.07 -0.55 8.53 8.42 2rp3A19 ASN 93 HA 0.06 0.32 0.82 -0.75 4.76 5.21 2rp3A19 ASN 93 HB2 0.16 -0.02 -0.13 -0.04 2.88 2.85 2rp3A19 ASN 93 HB3 0.07 0.03 0.10 -0.04 2.79 2.95 2rp3A19 ASN 93 HD21 0.06 0.06 -0.05 -0.04 7.03 7.07 2rp3A19 ASN 93 HD22 0.07 0.03 -0.17 -0.04 7.74 7.62 2rp3A19 ILE 94 H 0.03 0.90 0.14 -0.55 8.25 8.76 2rp3A19 ILE 94 HA 0.01 0.16 0.87 -0.75 4.18 4.48 2rp3A19 ILE 94 HB 0.01 0.01 0.07 -0.04 1.89 1.94 2rp3A19 ILE 94 HG12 0.00 -0.03 -0.34 -0.04 1.49 1.08 2rp3A19 ILE 94 HG13 -0.00 0.02 -0.14 -0.04 1.21 1.04 2rp3A19 ILE 94 HG23 0.01 0.00 -0.09 -0.04 0.93 0.80 2rp3A19 ILE 94 HD13 -0.00 0.06 -0.26 -0.04 0.88 0.63 2rp3A19 ASP 95 H 0.02 0.30 0.06 -0.55 8.40 8.23 2rp3A19 ASP 95 HA 0.01 -0.02 0.35 -0.75 4.63 4.22 2rp3A19 ASP 95 HB2 0.01 0.02 -0.19 -0.04 2.71 2.51 2rp3A19 ASP 95 HB3 0.01 0.19 0.20 -0.04 2.70 3.07 2rp3A19 GLY 96 H 0.03 0.13 -0.43 -0.55 8.43 7.62 2rp3A19 GLY 96 HA2 0.05 0.08 -0.19 -0.51 4.01 3.44 2rp3A19 GLY 96 HA3 0.04 0.08 0.23 -0.51 4.01 3.86 2rp3A19 THR 97 H 0.03 0.24 -0.74 -0.55 8.28 7.26 2rp3A19 THR 97 HA 0.02 0.11 0.74 -0.75 4.39 4.51 2rp3A19 THR 97 HB 0.01 -0.00 -0.01 -0.04 4.32 4.28 2rp3A19 THR 97 HG23 0.02 0.02 -0.14 -0.04 1.22 1.07 2rp3A19 LEU 98 H 0.00 0.09 0.06 -0.55 8.37 7.97 2rp3A19 LEU 98 HA -0.01 0.29 0.70 -0.75 4.35 4.58 2rp3A19 LEU 98 HB2 -0.04 -0.07 -0.11 -0.04 1.64 1.38 2rp3A19 LEU 98 HB3 -0.14 -0.01 -0.10 -0.04 1.64 1.35 2rp3A19 LEU 98 HG 0.01 -0.00 -0.09 -0.04 1.64 1.52 2rp3A19 LEU 98 HD13 -0.03 -0.01 -0.18 -0.04 0.93 0.67 2rp3A19 LEU 98 HD23 0.06 0.00 -0.29 -0.04 0.89 0.62 2rp3A19 LYS 99 H -0.04 0.66 0.31 -0.55 8.42 8.80 2rp3A19 LYS 99 HA 0.02 0.11 0.64 -0.75 4.32 4.34 2rp3A19 LYS 99 HB2 -0.00 -0.01 -0.17 -0.04 1.87 1.65 2rp3A19 LYS 99 HB3 0.02 0.04 0.03 -0.04 1.79 1.84 2rp3A19 LYS 99 HG2 0.02 0.09 -0.04 -0.04 1.46 1.48 2rp3A19 LYS 99 HG3 0.01 -0.04 -0.69 -0.04 1.46 0.69 2rp3A19 LYS 99 HD2 0.01 -0.01 -0.11 -0.04 1.69 1.54 2rp3A19 LYS 99 HD3 0.02 0.00 -0.04 -0.04 1.68 1.62 2rp3A19 LYS 99 HE2 0.01 0.03 -0.11 -0.04 2.99 2.88 2rp3A19 LYS 99 HE3 0.01 -0.01 -0.06 -0.04 2.99 2.89 2rp3A19 TYR 100 H 0.12 0.20 0.11 -0.55 8.29 8.17 2rp3A19 TYR 100 HA -0.10 0.04 0.67 -0.75 4.56 4.42 2rp3A19 TYR 100 HB2 -0.01 -0.03 -0.05 -0.04 3.06 2.93 2rp3A19 TYR 100 HB3 -0.02 0.04 0.08 -0.04 2.98 3.05 2rp3A19 TYR 100 HD2 -0.11 -0.02 -0.13 -0.04 7.15 6.85 2rp3A19 TYR 100 HE2 -0.49 0.01 -0.01 -0.04 6.85 6.32 2rp3A19 GLU 101 H -0.71 0.21 -0.05 -0.55 8.60 7.50 2rp3A19 GLU 101 HA -0.24 0.21 0.66 -0.75 4.29 4.17 2rp3A19 GLU 101 HB2 -0.26 0.14 0.12 -0.04 2.09 2.04 2rp3A19 GLU 101 HB3 -0.17 0.03 0.07 -0.04 1.99 1.88 2rp3A19 GLU 101 HG2 -0.13 -0.09 -0.51 -0.04 2.34 1.57 2rp3A19 GLU 101 HG3 -0.10 -0.04 -0.08 -0.04 2.34 2.08