============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 6 rings ring int. center anis. iso. PHE 3 1.000 18.231 15.567 19.370 -99.200 -91.000 TYR 13 0.840 15.992 3.709 31.638 -99.200 -91.000 PHE 37 1.000 19.464 0.038 30.731 -99.200 -91.000 TYR 42 0.840 13.909 5.677 18.981 -99.200 -91.000 PHE 49 1.000 16.821 14.241 25.030 -99.200 -91.000 PHE 68 1.000 5.454 19.773 32.737 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2r1qA1 ALA 2 HA -0.01 -0.01 0.26 -0.75 4.34 3.83 2r1qA1 ALA 2 HB3 -0.01 -0.00 0.08 -0.04 1.41 1.43 2r1qA1 GLY 3 H -0.03 0.32 0.17 -0.55 8.43 8.34 2r1qA1 GLY 3 HA2 -0.14 0.05 0.37 -0.51 4.01 3.78 2r1qA1 GLY 3 HA3 -0.17 0.06 0.36 -0.51 4.01 3.75 2r1qA1 PHE 4 H 0.07 0.24 0.05 -0.55 8.34 8.14 2r1qA1 PHE 4 HA -0.08 0.18 0.89 -0.75 4.62 4.86 2r1qA1 PHE 4 HB2 -0.01 0.08 0.08 -0.04 3.15 3.26 2r1qA1 PHE 4 HB3 -0.30 -0.05 0.14 -0.04 3.06 2.81 2r1qA1 PHE 4 HD2 0.04 -0.02 0.03 -0.04 7.28 7.28 2r1qA1 PHE 4 HE2 0.08 0.04 0.02 -0.04 7.38 7.47 2r1qA1 PHE 4 HZ 0.07 0.01 -0.05 -0.04 7.32 7.30 2r1qA1 CYS 5 H -0.01 0.27 -0.58 -0.55 8.50 7.63 2r1qA1 CYS 5 HA -0.05 0.02 0.11 -0.75 4.58 3.90 2r1qA1 CYS 5 HB2 -0.01 0.25 0.06 -0.04 2.97 3.23 2r1qA1 CYS 5 HB3 -0.01 0.12 0.09 -0.04 2.97 3.12 2r1qA1 GLU 6 H -0.01 0.27 -0.11 -0.55 8.60 8.21 2r1qA1 GLU 6 HA -0.04 0.08 0.36 -0.75 4.29 3.94 2r1qA1 GLU 6 HB2 0.04 0.07 0.09 -0.04 2.09 2.25 2r1qA1 GLU 6 HB3 0.10 0.03 -0.06 -0.04 1.99 2.01 2r1qA1 GLU 6 HG2 0.00 0.01 0.01 -0.04 2.34 2.32 2r1qA1 GLU 6 HG3 0.06 0.03 -0.00 -0.04 2.34 2.38 2r1qA1 VAL 7 H -0.02 0.15 -0.31 -0.55 8.24 7.51 2r1qA1 VAL 7 HA -0.25 0.08 0.47 -0.75 4.13 3.68 2r1qA1 VAL 7 HB 0.21 -0.01 0.03 -0.04 2.12 2.31 2r1qA1 VAL 7 HG13 -0.08 0.03 -0.11 -0.04 0.97 0.77 2r1qA1 VAL 7 HG23 0.08 -0.00 0.01 -0.04 0.95 0.99 2r1qA1 CYS 8 H -0.32 0.47 -0.27 -0.55 8.50 7.83 2r1qA1 CYS 8 HA -0.55 0.05 0.50 -0.75 4.58 3.83 2r1qA1 CYS 8 HB2 -0.61 0.11 0.07 -0.04 2.97 2.50 2r1qA1 CYS 8 HB3 -0.18 0.08 0.15 -0.04 2.97 2.99 2r1qA1 LYS 9 H -0.10 0.61 -0.01 -0.55 8.42 8.37 2r1qA1 LYS 9 HA -0.01 -0.02 0.25 -0.75 4.32 3.78 2r1qA1 LYS 9 HB2 -0.05 0.11 0.10 -0.04 1.87 1.99 2r1qA1 LYS 9 HB3 -0.02 -0.05 -0.02 -0.04 1.79 1.65 2r1qA1 LYS 9 HG2 -0.01 -0.03 -0.12 -0.04 1.46 1.26 2r1qA1 LYS 9 HG3 -0.03 0.11 0.03 -0.04 1.46 1.53 2r1qA1 LYS 9 HD2 -0.02 0.00 -0.06 -0.04 1.69 1.57 2r1qA1 LYS 9 HD3 -0.00 -0.05 -0.04 -0.04 1.68 1.55 2r1qA1 LYS 9 HE2 0.00 0.01 0.02 -0.04 2.99 2.98 2r1qA1 LYS 9 HE3 -0.01 0.01 -0.05 -0.04 2.99 2.90 2r1qA1 LYS 10 H -0.12 0.33 -0.60 -0.55 8.42 7.48 2r1qA1 LYS 10 HA -0.06 0.01 0.35 -0.75 4.32 3.87 2r1qA1 LYS 10 HB2 -0.25 0.02 0.20 -0.04 1.87 1.80 2r1qA1 LYS 10 HB3 -0.21 -0.02 -0.02 -0.04 1.79 1.51 2r1qA1 LYS 10 HG2 -0.15 -0.06 0.00 -0.04 1.46 1.21 2r1qA1 LYS 10 HG3 -0.31 0.18 0.02 -0.04 1.46 1.31 2r1qA1 LYS 10 HD2 -0.93 -0.05 -0.03 -0.04 1.69 0.64 2r1qA1 LYS 10 HD3 -0.32 0.01 0.01 -0.04 1.68 1.34 2r1qA1 LYS 10 HE2 -0.12 -0.02 0.01 -0.04 2.99 2.82 2r1qA1 LYS 10 HE3 -0.10 0.01 0.00 -0.04 2.99 2.86 2r1qA1 LEU 11 H -0.03 0.70 0.05 -0.55 8.37 8.54 2r1qA1 LEU 11 HA 0.07 0.06 0.48 -0.75 4.35 4.21 2r1qA1 LEU 11 HB2 0.12 -0.02 0.11 -0.04 1.64 1.81 2r1qA1 LEU 11 HB3 0.22 0.05 0.18 -0.04 1.64 2.05 2r1qA1 LEU 11 HG 0.19 -0.04 -0.27 -0.04 1.64 1.47 2r1qA1 LEU 11 HD13 0.07 0.01 -0.10 -0.04 0.93 0.87 2r1qA1 LEU 11 HD23 0.22 -0.00 -0.06 -0.04 0.89 1.01 2r1qA1 VAL 12 H 0.09 0.74 -0.02 -0.55 8.24 8.50 2r1qA1 VAL 12 HA 0.11 0.03 0.51 -0.75 4.13 4.03 2r1qA1 VAL 12 HB 0.06 0.02 0.01 -0.04 2.12 2.17 2r1qA1 VAL 12 HG13 0.06 0.01 -0.08 -0.04 0.97 0.92 2r1qA1 VAL 12 HG23 0.14 0.02 -0.05 -0.04 0.95 1.02 2r1qA1 GLY 13 H 0.05 0.43 -0.35 -0.55 8.43 8.01 2r1qA1 GLY 13 HA2 0.03 -0.05 0.46 -0.51 4.01 3.94 2r1qA1 GLY 13 HA3 0.04 0.09 0.35 -0.51 4.01 3.98 2r1qA1 TYR 14 H 0.20 0.44 -0.17 -0.55 8.29 8.21 2r1qA1 TYR 14 HA -0.02 0.02 0.44 -0.75 4.56 4.24 2r1qA1 TYR 14 HB2 -0.00 -0.02 0.06 -0.04 3.06 3.05 2r1qA1 TYR 14 HB3 0.02 0.13 0.17 -0.04 2.98 3.25 2r1qA1 TYR 14 HD2 -0.04 0.06 -0.03 -0.04 7.15 7.10 2r1qA1 TYR 14 HE2 -0.41 -0.02 -0.08 -0.04 6.85 6.30 2r1qA1 LEU 15 H 0.14 0.37 -0.23 -0.55 8.37 8.11 2r1qA1 LEU 15 HA -0.31 0.01 0.38 -0.75 4.35 3.68 2r1qA1 LEU 15 HB2 0.05 0.10 0.22 -0.04 1.64 1.96 2r1qA1 LEU 15 HB3 -0.01 -0.02 -0.02 -0.04 1.64 1.55 2r1qA1 LEU 15 HG 0.27 0.08 0.02 -0.04 1.64 1.97 2r1qA1 LEU 15 HD13 0.11 -0.03 -0.06 -0.04 0.93 0.91 2r1qA1 LEU 15 HD23 0.06 -0.02 -0.10 -0.04 0.89 0.79 2r1qA1 ASP 16 H -0.01 0.54 0.03 -0.55 8.40 8.42 2r1qA1 ASP 16 HA -0.03 -0.03 0.40 -0.75 4.63 4.22 2r1qA1 ASP 16 HB2 0.01 0.21 0.23 -0.04 2.71 3.12 2r1qA1 ASP 16 HB3 -0.01 0.15 0.16 -0.04 2.70 2.96 2r1qA1 ARG 17 H -0.09 0.29 -0.59 -0.55 8.46 7.52 2r1qA1 ARG 17 HA -0.06 -0.02 0.36 -0.75 4.34 3.87 2r1qA1 ARG 17 HB2 -0.03 0.18 0.13 -0.04 1.90 2.14 2r1qA1 ARG 17 HB3 -0.09 0.09 0.07 -0.04 1.80 1.82 2r1qA1 ARG 17 HG2 -0.05 -0.02 0.03 -0.04 1.67 1.59 2r1qA1 ARG 17 HG3 -0.03 -0.06 0.07 -0.04 1.67 1.61 2r1qA1 ARG 17 HD2 -0.00 -0.07 -0.00 -0.04 3.22 3.11 2r1qA1 ARG 17 HD3 0.00 -0.01 -0.03 -0.04 3.22 3.15 2r1qA1 ASN 18 H -0.23 0.52 -0.15 -0.55 8.53 8.12 2r1qA1 ASN 18 HA -0.15 0.13 0.97 -0.75 4.76 4.94 2r1qA1 ASN 18 HB2 -0.62 0.10 0.07 -0.04 2.88 2.39 2r1qA1 ASN 18 HB3 -0.31 -0.12 0.14 -0.04 2.79 2.47 2r1qA1 ASN 18 HD21 -0.13 -0.06 -0.04 -0.04 7.03 6.75 2r1qA1 ASN 18 HD22 -0.92 -0.01 -0.04 -0.04 7.74 6.72 2r1qA1 LEU 19 H -0.13 0.44 0.00 -0.55 8.37 8.14 2r1qA1 LEU 19 HA -0.08 0.05 0.88 -0.75 4.35 4.44 2r1qA1 LEU 19 HB2 -0.12 0.21 -0.01 -0.04 1.64 1.68 2r1qA1 LEU 19 HB3 -0.06 0.00 -0.19 -0.04 1.64 1.36 2r1qA1 LEU 19 HG -0.04 -0.09 -0.03 -0.04 1.64 1.44 2r1qA1 LEU 19 HD13 -0.09 0.03 -0.06 -0.04 0.93 0.77 2r1qA1 LEU 19 HD23 -0.03 -0.01 -0.12 -0.04 0.89 0.69 2r1qA1 GLU 20 H -0.04 0.07 0.13 -0.55 8.60 8.22 2r1qA1 GLU 20 HA -0.03 0.21 0.75 -0.75 4.29 4.46 2r1qA1 GLU 20 HB2 -0.03 -0.02 0.12 -0.04 2.09 2.12 2r1qA1 GLU 20 HB3 -0.02 -0.05 0.01 -0.04 1.99 1.89 2r1qA1 GLU 20 HG2 -0.03 0.07 -0.09 -0.04 2.34 2.25 2r1qA1 GLU 20 HG3 -0.02 -0.00 -0.00 -0.04 2.34 2.27 2r1qA1 LYS 21 H -0.02 0.16 0.14 -0.55 8.42 8.14 2r1qA1 LYS 21 HA -0.01 0.14 0.13 -0.75 4.32 3.83 2r1qA1 LYS 21 HB2 -0.01 -0.06 0.15 -0.04 1.87 1.91 2r1qA1 LYS 21 HB3 -0.01 0.05 0.12 -0.04 1.79 1.91 2r1qA1 LYS 21 HG2 -0.01 0.04 0.04 -0.04 1.46 1.49 2r1qA1 LYS 21 HG3 -0.01 -0.04 0.06 -0.04 1.46 1.43 2r1qA1 LYS 21 HD2 -0.00 0.14 0.06 -0.04 1.69 1.84 2r1qA1 LYS 21 HD3 -0.00 0.03 -0.07 -0.04 1.68 1.59 2r1qA1 LYS 21 HE2 -0.01 0.02 0.08 -0.04 2.99 3.04 2r1qA1 LYS 21 HE3 0.00 0.14 0.19 -0.04 2.99 3.27 2r1qA1 ASN 22 H -0.01 0.04 -0.87 -0.55 8.53 7.13 2r1qA1 ASN 22 HA -0.01 0.33 0.90 -0.75 4.76 5.23 2r1qA1 ASN 22 HB2 -0.01 -0.09 -0.06 -0.04 2.88 2.68 2r1qA1 ASN 22 HB3 -0.01 -0.03 0.11 -0.04 2.79 2.83 2r1qA1 ASN 22 HD21 -0.01 0.01 -0.08 -0.04 7.03 6.91 2r1qA1 ASN 22 HD22 -0.01 -0.06 -0.11 -0.04 7.74 7.51 2r1qA1 SER 23 H -0.01 0.41 0.06 -0.55 8.46 8.37 2r1qA1 SER 23 HA -0.01 -0.06 0.37 -0.75 4.49 4.03 2r1qA1 SER 23 HB2 -0.01 0.06 -0.08 -0.04 3.95 3.88 2r1qA1 SER 23 HB3 -0.01 -0.11 0.02 -0.04 3.93 3.79 2r1qA1 THR 24 H -0.00 0.03 0.19 -0.55 8.28 7.95 2r1qA1 THR 24 HA -0.00 0.29 0.78 -0.75 4.39 4.71 2r1qA1 THR 24 HB -0.00 -0.05 0.14 -0.04 4.32 4.37 2r1qA1 THR 24 HG23 -0.00 0.05 0.07 -0.04 1.22 1.30 2r1qA1 LYS 25 H -0.00 0.26 0.14 -0.55 8.42 8.26 2r1qA1 LYS 25 HA -0.00 0.15 0.40 -0.75 4.32 4.11 2r1qA1 LYS 25 HB2 -0.00 -0.03 0.15 -0.04 1.87 1.95 2r1qA1 LYS 25 HB3 -0.00 0.03 -0.07 -0.04 1.79 1.70 2r1qA1 LYS 25 HG2 -0.00 0.02 -0.01 -0.04 1.46 1.43 2r1qA1 LYS 25 HG3 -0.00 0.06 0.01 -0.04 1.46 1.48 2r1qA1 LYS 25 HD2 0.00 0.05 0.05 -0.04 1.69 1.74 2r1qA1 LYS 25 HD3 -0.00 -0.04 0.06 -0.04 1.68 1.66 2r1qA1 LYS 25 HE2 -0.00 -0.03 -0.01 -0.04 2.99 2.91 2r1qA1 LYS 25 HE3 0.00 0.07 -0.05 -0.04 2.99 2.97 2r1qA1 GLN 26 H -0.00 0.07 -0.36 -0.55 8.47 7.64 2r1qA1 GLN 26 HA 0.00 0.11 0.40 -0.75 4.36 4.12 2r1qA1 GLN 26 HB2 0.00 0.00 -0.00 -0.04 2.15 2.11 2r1qA1 GLN 26 HB3 0.00 0.05 0.05 -0.04 2.02 2.09 2r1qA1 GLN 26 HG2 0.00 0.06 0.01 -0.04 2.40 2.43 2r1qA1 GLN 26 HG3 -0.00 0.01 -0.03 -0.04 2.39 2.34 2r1qA1 GLN 26 HE21 -0.00 0.03 0.02 -0.04 6.97 6.97 2r1qA1 GLN 26 HE22 -0.00 0.03 0.01 -0.04 7.69 7.69 2r1qA1 GLU 27 H 0.00 0.40 -0.18 -0.55 8.60 8.28 2r1qA1 GLU 27 HA 0.01 0.13 0.75 -0.75 4.29 4.42 2r1qA1 GLU 27 HB2 -0.00 0.06 0.07 -0.04 2.09 2.18 2r1qA1 GLU 27 HB3 -0.01 0.05 0.08 -0.04 1.99 2.07 2r1qA1 GLU 27 HG2 -0.00 0.06 0.02 -0.04 2.34 2.38 2r1qA1 GLU 27 HG3 -0.00 -0.11 0.00 -0.04 2.34 2.19 2r1qA1 ILE 28 H 0.00 0.41 -0.13 -0.55 8.25 7.98 2r1qA1 ILE 28 HA 0.01 0.10 0.56 -0.75 4.18 4.09 2r1qA1 ILE 28 HB 0.00 0.06 -0.01 -0.04 1.89 1.90 2r1qA1 ILE 28 HG12 -0.00 0.03 -0.18 -0.04 1.49 1.30 2r1qA1 ILE 28 HG13 -0.00 -0.05 -0.24 -0.04 1.21 0.88 2r1qA1 ILE 28 HG23 0.01 0.00 -0.15 -0.04 0.93 0.75 2r1qA1 ILE 28 HD13 0.00 0.01 -0.38 -0.04 0.88 0.47 2r1qA1 LEU 29 H 0.01 0.48 -0.12 -0.55 8.37 8.20 2r1qA1 LEU 29 HA 0.00 0.07 0.44 -0.75 4.35 4.11 2r1qA1 LEU 29 HB2 -0.00 0.08 0.10 -0.04 1.64 1.78 2r1qA1 LEU 29 HB3 0.01 0.00 0.14 -0.04 1.64 1.74 2r1qA1 LEU 29 HG 0.00 -0.01 -0.21 -0.04 1.64 1.39 2r1qA1 LEU 29 HD13 -0.01 0.00 -0.04 -0.04 0.93 0.84 2r1qA1 LEU 29 HD23 0.00 -0.01 -0.03 -0.04 0.89 0.82 2r1qA1 ALA 30 H 0.02 0.36 -0.17 -0.55 8.40 8.06 2r1qA1 ALA 30 HA 0.03 0.03 0.31 -0.75 4.34 3.96 2r1qA1 ALA 30 HB3 0.03 0.02 0.08 -0.04 1.41 1.50 2r1qA1 ALA 31 H 0.04 0.42 -0.39 -0.55 8.40 7.92 2r1qA1 ALA 31 HA 0.13 0.02 0.34 -0.75 4.34 4.08 2r1qA1 ALA 31 HB3 0.04 0.02 0.08 -0.04 1.41 1.51 2r1qA1 LEU 32 H 0.06 0.72 -0.11 -0.55 8.37 8.50 2r1qA1 LEU 32 HA 0.11 -0.04 0.41 -0.75 4.35 4.08 2r1qA1 LEU 32 HB2 0.02 0.15 0.21 -0.04 1.64 1.98 2r1qA1 LEU 32 HB3 -0.00 -0.05 -0.03 -0.04 1.64 1.52 2r1qA1 LEU 32 HG 0.04 0.08 0.04 -0.04 1.64 1.75 2r1qA1 LEU 32 HD13 -0.02 -0.03 -0.10 -0.04 0.93 0.74 2r1qA1 LEU 32 HD23 0.03 -0.02 -0.02 -0.04 0.89 0.84 2r1qA1 GLU 33 H 0.05 0.65 -0.24 -0.55 8.60 8.51 2r1qA1 GLU 33 HA 0.01 0.04 0.49 -0.75 4.29 4.08 2r1qA1 GLU 33 HB2 0.03 0.05 0.02 -0.04 2.09 2.14 2r1qA1 GLU 33 HB3 0.01 -0.07 0.12 -0.04 1.99 2.01 2r1qA1 GLU 33 HG2 -0.00 -0.05 -0.09 -0.04 2.34 2.16 2r1qA1 GLU 33 HG3 0.01 0.21 -0.10 -0.04 2.34 2.42 2r1qA1 LYS 34 H 0.11 0.38 -0.52 -0.55 8.42 7.84 2r1qA1 LYS 34 HA 0.04 0.11 0.88 -0.75 4.32 4.60 2r1qA1 LYS 34 HB2 0.24 0.11 0.06 -0.04 1.87 2.24 2r1qA1 LYS 34 HB3 0.27 -0.09 0.07 -0.04 1.79 2.00 2r1qA1 LYS 34 HG2 0.08 0.13 -0.21 -0.04 1.46 1.42 2r1qA1 LYS 34 HG3 0.12 -0.08 -0.06 -0.04 1.46 1.40 2r1qA1 LYS 34 HD2 0.05 -0.07 0.03 -0.04 1.69 1.66 2r1qA1 LYS 34 HD3 0.03 0.16 0.09 -0.04 1.68 1.91 2r1qA1 LYS 34 HE2 0.02 0.03 -0.05 -0.04 2.99 2.95 2r1qA1 LYS 34 HE3 0.04 -0.03 -0.05 -0.04 2.99 2.91 2r1qA1 GLY 35 H 0.14 0.31 0.02 -0.55 8.43 8.35 2r1qA1 GLY 35 HA2 -0.08 0.03 0.26 -0.51 4.01 3.71 2r1qA1 GLY 35 HA3 0.09 0.07 0.31 -0.51 4.01 3.97 2r1qA1 CYS 36 H -0.01 0.20 -0.28 -0.55 8.50 7.86 2r1qA1 CYS 36 HA -0.03 0.08 0.45 -0.75 4.58 4.32 2r1qA1 CYS 36 HB2 -0.01 0.05 -0.00 -0.04 2.97 2.96 2r1qA1 CYS 36 HB3 0.01 0.03 0.05 -0.04 2.97 3.02 2r1qA1 SER 37 H -0.17 0.29 -0.19 -0.55 8.46 7.84 2r1qA1 SER 37 HA -0.15 0.05 0.46 -0.75 4.49 4.10 2r1qA1 SER 37 HB2 -0.24 -0.05 0.12 -0.04 3.95 3.75 2r1qA1 SER 37 HB3 -0.23 -0.01 0.09 -0.04 3.93 3.74 2r1qA1 PHE 38 H -0.17 0.20 -0.72 -0.55 8.34 7.10 2r1qA1 PHE 38 HA -0.07 0.13 0.73 -0.75 4.62 4.65 2r1qA1 PHE 38 HB2 -0.65 0.17 0.01 -0.04 3.15 2.64 2r1qA1 PHE 38 HB3 -0.15 -0.06 0.06 -0.04 3.06 2.87 2r1qA1 PHE 38 HD2 -0.17 0.00 -0.05 -0.04 7.28 7.02 2r1qA1 PHE 38 HE2 0.07 -0.04 -0.10 -0.04 7.38 7.27 2r1qA1 PHE 38 HZ 0.06 -0.05 -0.05 -0.04 7.32 7.24 2r1qA1 LEU 39 H -0.05 0.23 -0.16 -0.55 8.37 7.85 2r1qA1 LEU 39 HA 0.00 0.10 0.65 -0.75 4.35 4.34 2r1qA1 LEU 39 HB2 0.00 0.12 0.11 -0.04 1.64 1.83 2r1qA1 LEU 39 HB3 0.03 -0.05 0.01 -0.04 1.64 1.59 2r1qA1 LEU 39 HG -0.11 -0.02 -0.03 -0.04 1.64 1.44 2r1qA1 LEU 39 HD13 -0.10 0.04 -0.12 -0.04 0.93 0.71 2r1qA1 LEU 39 HD23 -0.06 -0.03 -0.02 -0.04 0.89 0.73 2r1qA1 PRO 40 HA 0.06 0.07 0.41 -0.51 4.44 4.47 2r1qA1 PRO 40 HB2 0.25 -0.09 -0.00 -0.04 2.28 2.40 2r1qA1 PRO 40 HB3 0.10 0.02 0.11 -0.04 2.02 2.21 2r1qA1 PRO 40 HG2 0.12 0.02 0.08 -0.04 2.03 2.20 2r1qA1 PRO 40 HG3 0.07 0.08 0.10 -0.04 2.03 2.24 2r1qA1 PRO 40 HD2 0.01 0.04 0.18 -0.04 3.68 3.87 2r1qA1 PRO 40 HD3 0.03 0.23 0.21 -0.04 3.65 4.07 2r1qA1 ASP 41 H 0.04 0.11 0.16 -0.55 8.40 8.16 2r1qA1 ASP 41 HA 0.02 0.11 0.40 -0.75 4.63 4.40 2r1qA1 ASP 41 HB2 0.01 -0.02 0.17 -0.04 2.71 2.83 2r1qA1 ASP 41 HB3 -0.00 -0.00 -0.02 -0.04 2.70 2.63 2r1qA1 PRO 42 HA -0.08 0.06 0.37 -0.51 4.44 4.27 2r1qA1 PRO 42 HB2 -0.34 0.04 -0.07 -0.04 2.28 1.87 2r1qA1 PRO 42 HB3 -0.20 0.03 0.06 -0.04 2.02 1.87 2r1qA1 PRO 42 HG2 -0.03 0.05 0.01 -0.04 2.03 2.02 2r1qA1 PRO 42 HG3 -0.05 0.04 0.04 -0.04 2.03 2.03 2r1qA1 PRO 42 HD2 0.07 0.05 -0.25 -0.04 3.68 3.50 2r1qA1 PRO 42 HD3 0.01 0.06 0.09 -0.04 3.65 3.77 2r1qA1 TYR 43 H 0.14 0.46 -0.42 -0.55 8.29 7.92 2r1qA1 TYR 43 HA 0.02 0.09 0.62 -0.75 4.56 4.53 2r1qA1 TYR 43 HB2 0.00 0.21 -0.02 -0.04 3.06 3.21 2r1qA1 TYR 43 HB3 0.02 -0.06 0.05 -0.04 2.98 2.94 2r1qA1 TYR 43 HD2 0.01 -0.00 -0.03 -0.04 7.15 7.08 2r1qA1 TYR 43 HE2 -0.01 -0.03 -0.08 -0.04 6.85 6.70 2r1qA1 GLN 44 H 0.06 0.49 -0.14 -0.55 8.47 8.34 2r1qA1 GLN 44 HA 0.06 0.14 0.17 -0.75 4.36 3.98 2r1qA1 GLN 44 HB2 0.01 0.15 0.09 -0.04 2.15 2.36 2r1qA1 GLN 44 HB3 0.01 -0.04 0.16 -0.04 2.02 2.11 2r1qA1 GLN 44 HG2 0.01 -0.08 -0.34 -0.04 2.40 1.94 2r1qA1 GLN 44 HG3 -0.02 0.03 -0.19 -0.04 2.39 2.16 2r1qA1 GLN 44 HE21 -0.05 -0.00 -0.02 -0.04 6.97 6.86 2r1qA1 GLN 44 HE22 -0.06 -0.03 -0.08 -0.04 7.69 7.47 2r1qA1 LYS 45 H 0.03 0.19 -0.06 -0.55 8.42 8.03 2r1qA1 LYS 45 HA 0.04 0.05 0.29 -0.75 4.32 3.95 2r1qA1 LYS 45 HB2 0.02 0.03 0.06 -0.04 1.87 1.93 2r1qA1 LYS 45 HB3 0.03 0.03 -0.01 -0.04 1.79 1.80 2r1qA1 LYS 45 HG2 0.01 -0.02 0.03 -0.04 1.46 1.44 2r1qA1 LYS 45 HG3 0.01 0.02 0.01 -0.04 1.46 1.47 2r1qA1 LYS 45 HD2 0.02 0.01 0.01 -0.04 1.69 1.69 2r1qA1 LYS 45 HD3 0.01 -0.01 -0.02 -0.04 1.68 1.62 2r1qA1 LYS 45 HE2 -0.00 0.00 -0.02 -0.04 2.99 2.94 2r1qA1 LYS 45 HE3 0.00 0.00 -0.01 -0.04 2.99 2.95 2r1qA1 GLN 46 H 0.08 0.16 -0.30 -0.55 8.47 7.86 2r1qA1 GLN 46 HA 0.21 0.08 0.61 -0.75 4.36 4.50 2r1qA1 GLN 46 HB2 0.08 0.02 0.11 -0.04 2.15 2.32 2r1qA1 GLN 46 HB3 0.20 0.09 0.10 -0.04 2.02 2.36 2r1qA1 GLN 46 HG2 0.45 -0.05 -0.02 -0.04 2.40 2.73 2r1qA1 GLN 46 HG3 0.15 0.01 0.07 -0.04 2.39 2.58 2r1qA1 GLN 46 HE21 -0.07 0.05 0.11 -0.04 6.97 7.02 2r1qA1 GLN 46 HE22 -0.25 -0.00 0.06 -0.04 7.69 7.46 2r1qA1 CYS 47 H 0.16 0.73 -0.03 -0.55 8.50 8.81 2r1qA1 CYS 47 HA 0.24 -0.02 0.45 -0.75 4.58 4.49 2r1qA1 CYS 47 HB2 0.13 -0.01 0.12 -0.04 2.97 3.17 2r1qA1 CYS 47 HB3 0.09 0.20 0.25 -0.04 2.97 3.47 2r1qA1 ASP 48 H 0.07 0.56 0.04 -0.55 8.40 8.52 2r1qA1 ASP 48 HA 0.02 0.05 0.40 -0.75 4.63 4.34 2r1qA1 ASP 48 HB2 -0.00 0.02 0.12 -0.04 2.71 2.80 2r1qA1 ASP 48 HB3 0.01 -0.03 0.05 -0.04 2.70 2.69 2r1qA1 GLN 49 H 0.09 0.22 -0.71 -0.55 8.47 7.52 2r1qA1 GLN 49 HA 0.00 0.09 0.76 -0.75 4.36 4.47 2r1qA1 GLN 49 HB2 0.09 0.02 0.11 -0.04 2.15 2.32 2r1qA1 GLN 49 HB3 0.19 0.14 0.18 -0.04 2.02 2.49 2r1qA1 GLN 49 HG2 0.09 0.00 -0.29 -0.04 2.40 2.16 2r1qA1 GLN 49 HG3 0.08 -0.03 0.02 -0.04 2.39 2.42 2r1qA1 GLN 49 HE21 0.13 -0.03 -0.01 -0.04 6.97 7.02 2r1qA1 GLN 49 HE22 0.12 -0.01 -0.01 -0.04 7.69 7.75 2r1qA1 PHE 50 H 0.09 0.54 0.08 -0.55 8.34 8.49 2r1qA1 PHE 50 HA -0.77 0.00 0.55 -0.75 4.62 3.64 2r1qA1 PHE 50 HB2 -0.59 -0.06 0.15 -0.04 3.15 2.60 2r1qA1 PHE 50 HB3 -0.12 0.14 0.31 -0.04 3.06 3.35 2r1qA1 PHE 50 HD2 -0.26 0.01 -0.00 -0.04 7.28 6.99 2r1qA1 PHE 50 HE2 -0.04 -0.02 -0.06 -0.04 7.38 7.22 2r1qA1 PHE 50 HZ -0.03 -0.04 -0.07 -0.04 7.32 7.14 2r1qA1 VAL 51 H -0.09 0.66 0.03 -0.55 8.24 8.29 2r1qA1 VAL 51 HA -0.50 0.02 0.39 -0.75 4.13 3.29 2r1qA1 VAL 51 HB -0.06 -0.03 0.07 -0.04 2.12 2.05 2r1qA1 VAL 51 HG13 -0.08 0.01 -0.18 -0.04 0.97 0.68 2r1qA1 VAL 51 HG23 -0.02 0.02 -0.00 -0.04 0.95 0.91 2r1qA1 ALA 52 H -0.12 0.23 -0.44 -0.55 8.40 7.52 2r1qA1 ALA 52 HA -0.09 0.01 0.41 -0.75 4.34 3.91 2r1qA1 ALA 52 HB3 -0.05 0.01 0.11 -0.04 1.41 1.44 2r1qA1 GLU 53 H -0.22 0.31 -0.48 -0.55 8.60 7.67 2r1qA1 GLU 53 HA -0.09 0.07 0.52 -0.75 4.29 4.03 2r1qA1 GLU 53 HB2 -0.22 0.17 0.18 -0.04 2.09 2.18 2r1qA1 GLU 53 HB3 -0.14 -0.06 0.13 -0.04 1.99 1.88 2r1qA1 GLU 53 HG2 -0.02 -0.07 0.03 -0.04 2.34 2.25 2r1qA1 GLU 53 HG3 -0.04 -0.01 0.01 -0.04 2.34 2.26 2r1qA1 GLU 55 HA -0.15 -0.20 0.28 -0.75 4.29 3.46 2r1qA1 GLU 55 HB2 -0.08 -0.14 0.05 -0.04 2.09 1.88 2r1qA1 GLU 55 HB3 -0.15 0.26 0.15 -0.04 1.99 2.21 2r1qA1 GLU 55 HG2 -0.09 0.13 -0.02 -0.04 2.34 2.32 2r1qA1 GLU 55 HG3 -0.06 -0.10 -0.24 -0.04 2.34 1.90 2r1qA1 PRO 56 HA -0.03 0.04 0.66 -0.51 4.44 4.60 2r1qA1 PRO 56 HB2 -0.04 0.00 0.12 -0.04 2.28 2.32 2r1qA1 PRO 56 HB3 -0.03 -0.01 0.10 -0.04 2.02 2.04 2r1qA1 PRO 56 HG2 -0.04 0.09 0.09 -0.04 2.03 2.12 2r1qA1 PRO 56 HG3 -0.04 -0.01 0.08 -0.04 2.03 2.02 2r1qA1 PRO 56 HD2 -0.09 0.27 0.19 -0.04 3.68 4.01 2r1qA1 PRO 56 HD3 -0.07 0.15 0.01 -0.04 3.65 3.70 2r1qA1 VAL 57 H -0.06 0.29 -0.00 -0.55 8.24 7.92 2r1qA1 VAL 57 HA -0.02 0.09 0.54 -0.75 4.13 3.98 2r1qA1 VAL 57 HB -0.02 0.01 -0.03 -0.04 2.12 2.04 2r1qA1 VAL 57 HG13 -0.02 0.01 0.01 -0.04 0.97 0.93 2r1qA1 VAL 57 HG23 -0.05 0.04 -0.03 -0.04 0.95 0.87 2r1qA1 LEU 58 H -0.08 0.17 -0.25 -0.55 8.37 7.67 2r1qA1 LEU 58 HA -0.01 0.04 0.43 -0.75 4.35 4.06 2r1qA1 LEU 58 HB2 -0.10 0.08 0.11 -0.04 1.64 1.70 2r1qA1 LEU 58 HB3 -0.03 0.00 -0.04 -0.04 1.64 1.52 2r1qA1 LEU 58 HG -0.13 -0.01 -0.04 -0.04 1.64 1.41 2r1qA1 LEU 58 HD13 -0.38 0.05 -0.02 -0.04 0.93 0.54 2r1qA1 LEU 58 HD23 0.07 -0.02 -0.07 -0.04 0.89 0.84 2r1qA1 ILE 59 H -0.03 0.68 -0.19 -0.55 8.25 8.16 2r1qA1 ILE 59 HA -0.00 -0.02 0.27 -0.75 4.18 3.67 2r1qA1 ILE 59 HB -0.02 0.15 0.15 -0.04 1.89 2.14 2r1qA1 ILE 59 HG12 -0.01 -0.10 -0.11 -0.04 1.49 1.23 2r1qA1 ILE 59 HG13 -0.03 0.20 0.04 -0.04 1.21 1.38 2r1qA1 ILE 59 HG23 -0.01 -0.03 -0.14 -0.04 0.93 0.71 2r1qA1 ILE 59 HD13 -0.01 -0.02 -0.03 -0.04 0.88 0.78 2r1qA1 GLU 60 H -0.01 0.47 -0.21 -0.55 8.60 8.30 2r1qA1 GLU 60 HA 0.00 -0.03 0.39 -0.75 4.29 3.90 2r1qA1 GLU 60 HB2 -0.01 -0.01 0.13 -0.04 2.09 2.16 2r1qA1 GLU 60 HB3 -0.01 0.04 0.22 -0.04 1.99 2.20 2r1qA1 GLU 60 HG2 0.01 0.03 -0.19 -0.04 2.34 2.14 2r1qA1 GLU 60 HG3 0.00 -0.05 0.03 -0.04 2.34 2.28 2r1qA1 ILE 61 H 0.00 0.53 -0.30 -0.55 8.25 7.94 2r1qA1 ILE 61 HA 0.03 0.10 0.76 -0.75 4.18 4.32 2r1qA1 ILE 61 HB 0.02 0.00 0.04 -0.04 1.89 1.90 2r1qA1 ILE 61 HG12 0.09 -0.03 -0.05 -0.04 1.49 1.47 2r1qA1 ILE 61 HG13 0.09 -0.03 0.07 -0.04 1.21 1.29 2r1qA1 ILE 61 HG23 0.02 0.06 0.05 -0.04 0.93 1.02 2r1qA1 ILE 61 HD13 0.02 -0.02 -0.04 -0.04 0.88 0.81 2r1qA1 LEU 62 H 0.02 0.68 0.08 -0.55 8.37 8.60 2r1qA1 LEU 62 HA 0.04 0.33 0.32 -0.75 4.35 4.29 2r1qA1 LEU 62 HB2 0.02 0.03 -0.01 -0.04 1.64 1.64 2r1qA1 LEU 62 HB3 0.02 -0.06 -0.02 -0.04 1.64 1.54 2r1qA1 LEU 62 HG 0.03 0.01 0.04 -0.04 1.64 1.69 2r1qA1 LEU 62 HD13 0.03 -0.03 -0.12 -0.04 0.93 0.77 2r1qA1 LEU 62 HD23 0.05 0.04 0.04 -0.04 0.89 0.97 2r1qA1 VAL 63 H 0.02 0.26 -0.55 -0.55 8.24 7.41 2r1qA1 VAL 63 HA 0.01 0.11 0.55 -0.75 4.13 4.04 2r1qA1 VAL 63 HB 0.01 -0.03 -0.01 -0.04 2.12 2.04 2r1qA1 VAL 63 HG13 0.00 0.00 -0.05 -0.04 0.97 0.88 2r1qA1 VAL 63 HG23 0.01 0.03 -0.06 -0.04 0.95 0.89 2r1qA1 GLU 64 H 0.03 0.41 -0.20 -0.55 8.60 8.29 2r1qA1 GLU 64 HA 0.01 0.09 0.77 -0.75 4.29 4.41 2r1qA1 GLU 64 HB2 0.05 0.15 0.27 -0.04 2.09 2.52 2r1qA1 GLU 64 HB3 0.04 -0.09 0.03 -0.04 1.99 1.92 2r1qA1 GLU 64 HG2 0.02 -0.03 0.01 -0.04 2.34 2.30 2r1qA1 GLU 64 HG3 0.03 0.07 0.06 -0.04 2.34 2.46 2r1qA1 VAL 65 H 0.06 0.55 0.19 -0.55 8.24 8.49 2r1qA1 VAL 65 HA 0.02 0.16 0.88 -0.75 4.13 4.45 2r1qA1 VAL 65 HB 0.01 0.07 -0.12 -0.04 2.12 2.04 2r1qA1 VAL 65 HG13 0.22 0.00 -0.04 -0.04 0.97 1.11 2r1qA1 VAL 65 HG23 0.04 -0.03 -0.03 -0.04 0.95 0.89 2r1qA1 MET 66 H 0.03 0.10 0.13 -0.55 8.47 8.18 2r1qA1 MET 66 HA 0.06 0.26 0.91 -0.75 4.52 4.99 2r1qA1 MET 66 HB2 0.01 0.00 0.03 -0.04 2.15 2.15 2r1qA1 MET 66 HB3 0.01 -0.04 0.15 -0.04 2.03 2.11 2r1qA1 MET 66 HG2 0.02 0.02 -0.09 -0.04 2.63 2.53 2r1qA1 MET 66 HG3 0.01 0.07 -0.36 -0.04 2.56 2.24 2r1qA1 MET 66 HE3 -0.01 0.01 -0.21 -0.04 2.10 1.85 2r1qA1 ASP 67 H 0.07 0.04 0.01 -0.55 8.40 7.97 2r1qA1 ASP 67 HA 0.05 0.18 0.55 -0.75 4.63 4.65 2r1qA1 ASP 67 HB2 0.03 0.09 0.13 -0.04 2.71 2.92 2r1qA1 ASP 67 HB3 0.12 -0.02 0.13 -0.04 2.70 2.89 2r1qA1 PRO 68 HA 0.06 0.07 0.21 -0.51 4.44 4.27 2r1qA1 PRO 68 HB2 0.02 0.03 0.01 -0.04 2.28 2.30 2r1qA1 PRO 68 HB3 0.04 0.06 -0.16 -0.04 2.02 1.92 2r1qA1 PRO 68 HG2 0.03 -0.08 0.13 -0.04 2.03 2.07 2r1qA1 PRO 68 HG3 0.02 0.13 0.10 -0.04 2.03 2.25 2r1qA1 PRO 68 HD2 0.04 0.00 0.26 -0.04 3.68 3.95 2r1qA1 PRO 68 HD3 0.03 0.41 0.32 -0.04 3.65 4.37 2r1qA1 SER 69 H 0.05 0.16 -0.09 -0.55 8.46 8.04 2r1qA1 SER 69 HA 0.03 0.09 0.37 -0.75 4.49 4.22 2r1qA1 SER 69 HB2 0.04 0.04 0.08 -0.04 3.95 4.07 2r1qA1 SER 69 HB3 0.07 -0.05 0.06 -0.04 3.93 3.97 2r1qA1 PHE 70 H 0.20 0.06 -0.35 -0.55 8.34 7.69 2r1qA1 PHE 70 HA 0.01 0.12 0.50 -0.75 4.62 4.50 2r1qA1 PHE 70 HB2 0.01 -0.00 0.02 -0.04 3.15 3.13 2r1qA1 PHE 70 HB3 0.01 0.02 0.03 -0.04 3.06 3.08 2r1qA1 PHE 70 HD2 0.01 0.02 -0.12 -0.04 7.28 7.14 2r1qA1 PHE 70 HE2 0.01 0.03 -0.05 -0.04 7.38 7.33 2r1qA1 PHE 70 HZ 0.01 0.03 -0.03 -0.04 7.32 7.29 2r1qA1 VAL 71 H 0.11 0.65 -0.09 -0.55 8.24 8.35 2r1qA1 VAL 71 HA -0.16 0.04 0.35 -0.75 4.13 3.61 2r1qA1 VAL 71 HB 0.05 0.00 -0.04 -0.04 2.12 2.10 2r1qA1 VAL 71 HG13 0.04 -0.01 -0.20 -0.04 0.97 0.76 2r1qA1 VAL 71 HG23 0.13 0.04 -0.21 -0.04 0.95 0.87 2r1qA1 CYS 72 H -0.02 0.54 -0.22 -0.55 8.50 8.26 2r1qA1 CYS 72 HA 0.02 0.02 0.36 -0.75 4.58 4.23 2r1qA1 CYS 72 HB2 -0.02 0.16 0.03 -0.04 2.97 3.11 2r1qA1 CYS 72 HB3 -0.02 -0.10 -0.02 -0.04 2.97 2.78 2r1qA1 LEU 73 H -0.12 0.26 -0.35 -0.55 8.37 7.62 2r1qA1 LEU 73 HA -0.06 0.18 0.58 -0.75 4.35 4.30 2r1qA1 LEU 73 HB2 -0.05 0.06 0.17 -0.04 1.64 1.77 2r1qA1 LEU 73 HB3 -0.25 0.07 0.22 -0.04 1.64 1.64 2r1qA1 LEU 73 HG -0.08 -0.01 -0.15 -0.04 1.64 1.36 2r1qA1 LEU 73 HD13 -0.01 0.03 0.06 -0.04 0.93 0.97 2r1qA1 LEU 73 HD23 0.05 -0.03 -0.01 -0.04 0.89 0.87 2r1qA1 LYS 74 H -0.51 0.57 0.00 -0.55 8.42 7.92 2r1qA1 LYS 74 HA -0.18 0.02 0.29 -0.75 4.32 3.69 2r1qA1 LYS 74 HB2 -0.84 -0.01 0.10 -0.04 1.87 1.08 2r1qA1 LYS 74 HB3 -0.34 0.06 0.07 -0.04 1.79 1.54 2r1qA1 LYS 74 HG2 -0.07 0.01 -0.14 -0.04 1.46 1.22 2r1qA1 LYS 74 HG3 -0.08 -0.03 0.05 -0.04 1.46 1.36 2r1qA1 LYS 74 HD2 0.13 -0.03 -0.01 -0.04 1.69 1.73 2r1qA1 LYS 74 HD3 0.02 0.01 -0.03 -0.04 1.68 1.63 2r1qA1 LYS 74 HE2 0.04 0.01 -0.03 -0.04 2.99 2.97 2r1qA1 LYS 74 HE3 0.07 -0.01 -0.01 -0.04 2.99 2.99 2r1qA1 ILE 75 H -0.10 0.37 -0.35 -0.55 8.25 7.61 2r1qA1 ILE 75 HA -0.03 0.10 0.55 -0.75 4.18 4.05 2r1qA1 ILE 75 HB 0.01 -0.04 0.02 -0.04 1.89 1.83 2r1qA1 ILE 75 HG12 0.02 0.17 0.05 -0.04 1.49 1.68 2r1qA1 ILE 75 HG13 0.07 -0.11 -0.23 -0.04 1.21 0.90 2r1qA1 ILE 75 HG23 -0.02 0.03 -0.11 -0.04 0.93 0.79 2r1qA1 ILE 75 HD13 0.16 -0.02 -0.13 -0.04 0.88 0.84 2r1qA1 GLY 76 H -0.03 0.35 -0.34 -0.55 8.43 7.86 2r1qA1 GLY 76 HA2 -0.00 0.09 0.18 -0.51 4.01 3.77 2r1qA1 GLY 76 HA3 0.02 0.10 0.50 -0.51 4.01 4.12 2r1qA1 ALA 77 H 0.04 0.26 -0.02 -0.55 8.40 8.14 2r1qA1 ALA 77 HA 0.10 0.05 0.27 -0.75 4.34 4.01 2r1qA1 ALA 77 HB3 0.08 -0.02 -0.06 -0.04 1.41 1.36 2r1qA1 CYS 78 H -0.00 0.40 -0.23 -0.55 8.50 8.11 2r1qA1 CYS 78 HA 0.00 0.11 0.79 -0.75 4.58 4.72 2r1qA1 CYS 78 HB2 -0.02 -0.01 -0.09 -0.04 2.97 2.81 2r1qA1 CYS 78 HB3 -0.01 0.05 -0.04 -0.04 2.97 2.93 2r1qA1 PRO 79 HA 0.00 0.20 0.48 -0.51 4.44 4.62 2r1qA1 PRO 79 HB2 0.01 -0.03 0.06 -0.04 2.28 2.28 2r1qA1 PRO 79 HB3 0.01 0.07 -0.01 -0.04 2.02 2.04 2r1qA1 PRO 79 HG2 0.01 0.05 0.07 -0.04 2.03 2.12 2r1qA1 PRO 79 HG3 0.02 0.12 -0.04 -0.04 2.03 2.09 2r1qA1 PRO 79 HD2 0.00 0.03 0.15 -0.04 3.68 3.82 2r1qA1 PRO 79 HD3 0.01 0.31 0.23 -0.04 3.65 4.15