============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 15 rings ring int. center anis. iso. TYR 32 0.840 33.703 35.693 193.544 -99.200 -91.000 TRP 35 1.040 25.782 42.207 203.410 -99.200 -91.000 TRP6 35 1.020 26.464 44.272 204.338 -99.200 -91.000 TYR 36 0.840 30.542 36.846 207.595 -99.200 -91.000 TYR 49 0.840 25.706 31.674 199.926 -99.200 -91.000 TYR 50 0.840 28.440 35.104 193.665 -99.200 -91.000 HIS 55 0.900 24.478 29.451 206.479 -99.200 -91.000 PHE 62 1.000 18.121 39.623 208.927 -99.200 -91.000 TYR 71 0.840 28.717 44.323 195.799 -99.200 -91.000 TYR 86 0.840 22.945 43.465 211.274 -99.200 -91.000 PHE 87 1.000 31.646 43.639 212.208 -99.200 -91.000 PHE 92 1.000 37.953 39.553 192.084 -99.200 -91.000 PHE 96 1.000 39.182 34.720 202.173 -99.200 -91.000 PHE 98 1.000 36.002 39.539 208.198 -99.200 -91.000 TYR 109 0.840 11.856 60.604 224.416 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1nmcC1 ASP 1 HA 0.00 -0.06 0.07 -0.75 4.63 3.89 1nmcC1 ASP 1 HB2 -0.02 -0.03 0.02 -0.04 2.71 2.65 1nmcC1 ASP 1 HB3 0.00 0.07 -0.08 -0.04 2.70 2.65 1nmcC1 ILE 2 H 0.03 0.10 -0.00 -0.55 8.25 7.82 1nmcC1 ILE 2 HA 0.04 -0.01 0.44 -0.75 4.18 3.90 1nmcC1 ILE 2 HB 0.05 0.02 0.07 -0.04 1.89 1.99 1nmcC1 ILE 2 HG12 0.09 0.00 -0.07 -0.04 1.49 1.47 1nmcC1 ILE 2 HG13 0.07 0.00 -0.00 -0.04 1.21 1.23 1nmcC1 ILE 2 HG23 0.05 -0.03 -0.12 -0.04 0.93 0.78 1nmcC1 ILE 2 HD13 0.20 0.01 -0.05 -0.04 0.88 0.99 1nmcC1 GLU 3 H 0.03 0.07 0.23 -0.55 8.60 8.39 1nmcC1 GLU 3 HA 0.04 0.21 0.84 -0.75 4.29 4.62 1nmcC1 GLU 3 HB2 0.03 0.12 0.07 -0.04 2.09 2.27 1nmcC1 GLU 3 HB3 0.03 -0.08 0.13 -0.04 1.99 2.03 1nmcC1 GLU 3 HG2 0.04 0.06 -0.11 -0.04 2.34 2.30 1nmcC1 GLU 3 HG3 0.04 0.04 0.04 -0.04 2.34 2.42 1nmcC1 LEU 4 H 0.04 0.29 0.07 -0.55 8.37 8.23 1nmcC1 LEU 4 HA 0.03 0.23 0.89 -0.75 4.35 4.75 1nmcC1 LEU 4 HB2 0.04 0.11 -0.29 -0.04 1.64 1.46 1nmcC1 LEU 4 HB3 0.00 -0.07 -0.20 -0.04 1.64 1.33 1nmcC1 LEU 4 HG -0.00 0.03 -0.37 -0.04 1.64 1.25 1nmcC1 LEU 4 HD13 -0.10 -0.01 -0.33 -0.04 0.93 0.45 1nmcC1 LEU 4 HD23 -0.03 0.01 -0.22 -0.04 0.89 0.62 1nmcC1 THR 5 H 0.06 0.53 0.24 -0.55 8.28 8.56 1nmcC1 THR 5 HA 0.07 0.15 1.05 -0.75 4.39 4.91 1nmcC1 THR 5 HB 0.06 0.06 0.15 -0.04 4.32 4.54 1nmcC1 THR 5 HG23 0.06 -0.01 -0.20 -0.04 1.22 1.03 1nmcC1 GLN 6 H 0.10 0.12 0.16 -0.55 8.47 8.30 1nmcC1 GLN 6 HA 0.14 0.33 1.10 -0.75 4.36 5.18 1nmcC1 GLN 6 HB2 0.13 -0.10 0.18 -0.04 2.15 2.32 1nmcC1 GLN 6 HB3 0.16 0.25 -0.00 -0.04 2.02 2.39 1nmcC1 GLN 6 HG2 0.21 0.15 -0.03 -0.04 2.40 2.69 1nmcC1 GLN 6 HG3 0.14 -0.21 -0.02 -0.04 2.39 2.27 1nmcC1 GLN 6 HE21 0.37 0.27 -0.12 -0.04 6.97 7.45 1nmcC1 GLN 6 HE22 0.34 0.15 -0.13 -0.04 7.69 8.01 1nmcC1 THR 7 H 0.10 0.20 0.09 -0.55 8.28 8.12 1nmcC1 THR 7 HA 0.06 -0.02 0.51 -0.75 4.39 4.19 1nmcC1 THR 7 HB 0.06 -0.01 0.07 -0.04 4.32 4.40 1nmcC1 THR 7 HG23 0.06 0.03 0.04 -0.04 1.22 1.31 1nmcC1 THR 8 H 0.04 0.03 0.17 -0.55 8.28 7.97 1nmcC1 THR 8 HA 0.03 -0.10 0.50 -0.75 4.39 4.07 1nmcC1 THR 8 HB 0.02 -0.05 0.03 -0.04 4.32 4.28 1nmcC1 THR 8 HG23 0.03 0.02 -0.08 -0.04 1.22 1.15 1nmcC1 SER 9 H 0.03 0.06 0.18 -0.55 8.46 8.18 1nmcC1 SER 9 HA 0.03 0.35 0.76 -0.75 4.49 4.88 1nmcC1 SER 9 HB2 0.02 -0.04 0.12 -0.04 3.95 4.02 1nmcC1 SER 9 HB3 0.04 0.12 0.10 -0.04 3.93 4.14 1nmcC1 SER 10 H 0.02 0.09 -0.09 -0.55 8.46 7.94 1nmcC1 SER 10 HA 0.02 0.45 1.01 -0.75 4.49 5.21 1nmcC1 SER 10 HB2 0.01 -0.06 0.04 -0.04 3.95 3.90 1nmcC1 SER 10 HB3 0.01 -0.02 0.01 -0.04 3.93 3.89 1nmcC1 LEU 11 H 0.02 0.54 0.20 -0.55 8.37 8.58 1nmcC1 LEU 11 HA 0.00 0.14 0.82 -0.75 4.35 4.56 1nmcC1 LEU 11 HB2 0.01 0.05 -0.28 -0.04 1.64 1.37 1nmcC1 LEU 11 HB3 0.01 -0.08 0.10 -0.04 1.64 1.63 1nmcC1 LEU 11 HG -0.01 0.03 -0.08 -0.04 1.64 1.54 1nmcC1 LEU 11 HD13 -0.00 0.04 0.03 -0.04 0.93 0.95 1nmcC1 LEU 11 HD23 -0.04 -0.03 -0.11 -0.04 0.89 0.67 1nmcC1 SER 12 H 0.00 0.16 0.08 -0.55 8.46 8.15 1nmcC1 SER 12 HA 0.01 0.42 0.93 -0.75 4.49 5.10 1nmcC1 SER 12 HB2 -0.01 -0.01 0.18 -0.04 3.95 4.07 1nmcC1 SER 12 HB3 -0.00 -0.02 0.13 -0.04 3.93 3.99 1nmcC1 ALA 13 H 0.01 0.55 0.41 -0.55 8.40 8.82 1nmcC1 ALA 13 HA -0.01 0.17 0.68 -0.75 4.34 4.44 1nmcC1 ALA 13 HB3 -0.01 0.00 -0.15 -0.04 1.41 1.21 1nmcC1 SER 14 H -0.01 0.20 0.11 -0.55 8.46 8.22 1nmcC1 SER 14 HA 0.01 0.18 0.92 -0.75 4.49 4.85 1nmcC1 SER 14 HB2 0.01 0.10 -0.00 -0.04 3.95 4.02 1nmcC1 SER 14 HB3 0.01 0.07 -0.04 -0.04 3.93 3.93 1nmcC1 LEU 15 H 0.00 0.15 0.07 -0.55 8.37 8.05 1nmcC1 LEU 15 HA -0.01 -0.03 0.18 -0.75 4.35 3.74 1nmcC1 LEU 15 HB2 0.00 -0.00 0.07 -0.04 1.64 1.67 1nmcC1 LEU 15 HB3 -0.00 0.03 0.02 -0.04 1.64 1.64 1nmcC1 LEU 15 HG -0.00 -0.07 -0.26 -0.04 1.64 1.27 1nmcC1 LEU 15 HD13 0.00 -0.02 -0.03 -0.04 0.93 0.85 1nmcC1 LEU 15 HD23 -0.01 0.03 -0.05 -0.04 0.89 0.82 1nmcC1 GLY 16 H -0.03 0.31 0.10 -0.55 8.43 8.27 1nmcC1 GLY 16 HA2 -0.03 0.05 0.34 -0.51 4.01 3.86 1nmcC1 GLY 16 HA3 -0.02 0.12 0.67 -0.51 4.01 4.27 1nmcC1 ASP 17 H -0.03 0.42 -0.23 -0.55 8.40 8.02 1nmcC1 ASP 17 HA -0.04 0.18 0.61 -0.75 4.63 4.63 1nmcC1 ASP 17 HB2 -0.03 -0.11 0.19 -0.04 2.71 2.72 1nmcC1 ASP 17 HB3 -0.02 0.01 0.09 -0.04 2.70 2.74 1nmcC1 ARG 18 H -0.04 0.09 0.15 -0.55 8.46 8.11 1nmcC1 ARG 18 HA -0.08 0.44 1.01 -0.75 4.34 4.94 1nmcC1 ARG 18 HB2 -0.06 0.22 0.14 -0.04 1.90 2.16 1nmcC1 ARG 18 HB3 -0.05 -0.14 0.23 -0.04 1.80 1.80 1nmcC1 ARG 18 HG2 -0.07 -0.05 -0.20 -0.04 1.67 1.31 1nmcC1 ARG 18 HG3 -0.09 0.02 -0.17 -0.04 1.67 1.40 1nmcC1 ARG 18 HD2 -0.05 -0.05 -0.00 -0.04 3.22 3.08 1nmcC1 ARG 18 HD3 -0.06 -0.05 -0.07 -0.04 3.22 3.00 1nmcC1 VAL 19 H -0.10 0.26 0.15 -0.55 8.24 8.00 1nmcC1 VAL 19 HA -0.06 0.16 0.73 -0.75 4.13 4.20 1nmcC1 VAL 19 HB -0.08 -0.00 -0.01 -0.04 2.12 1.99 1nmcC1 VAL 19 HG13 -0.04 0.00 -0.15 -0.04 0.97 0.73 1nmcC1 VAL 19 HG23 -0.13 0.01 -0.07 -0.04 0.95 0.72 1nmcC1 THR 20 H -0.07 0.20 0.10 -0.55 8.28 7.96 1nmcC1 THR 20 HA -0.14 0.31 0.95 -0.75 4.39 4.75 1nmcC1 THR 20 HB -0.05 -0.05 0.04 -0.04 4.32 4.21 1nmcC1 THR 20 HG23 -0.05 -0.01 -0.24 -0.04 1.22 0.88 1nmcC1 ILE 21 H -0.23 0.50 0.28 -0.55 8.25 8.25 1nmcC1 ILE 21 HA -0.03 0.18 0.92 -0.75 4.18 4.49 1nmcC1 ILE 21 HB -0.10 0.01 -0.03 -0.04 1.89 1.74 1nmcC1 ILE 21 HG12 0.12 -0.02 -0.07 -0.04 1.49 1.47 1nmcC1 ILE 21 HG13 0.18 -0.05 -0.29 -0.04 1.21 1.01 1nmcC1 ILE 21 HG23 -0.49 -0.02 0.01 -0.04 0.93 0.39 1nmcC1 ILE 21 HD13 0.10 -0.08 0.12 -0.04 0.88 0.98 1nmcC1 SER 22 H 0.10 0.25 0.24 -0.55 8.46 8.50 1nmcC1 SER 22 HA 0.28 0.24 1.27 -0.75 4.49 5.52 1nmcC1 SER 22 HB2 0.09 -0.05 0.06 -0.04 3.95 4.01 1nmcC1 SER 22 HB3 0.13 0.05 0.08 -0.04 3.93 4.15 1nmcC1 CYS 23 H 0.31 0.69 0.39 -0.55 8.50 9.34 1nmcC1 CYS 23 HA 0.16 0.25 0.91 -0.75 4.58 5.14 1nmcC1 CYS 23 HB2 0.14 -0.01 -0.25 -0.04 2.97 2.81 1nmcC1 CYS 23 HB3 0.13 -0.00 -0.01 -0.04 2.97 3.04 1nmcC1 ARG 24 H 0.09 0.49 0.35 -0.55 8.46 8.83 1nmcC1 ARG 24 HA 0.13 0.35 1.18 -0.75 4.34 5.24 1nmcC1 ARG 24 HB2 0.08 -0.04 -0.02 -0.04 1.90 1.88 1nmcC1 ARG 24 HB3 0.06 -0.04 0.09 -0.04 1.80 1.87 1nmcC1 ARG 24 HG2 0.07 0.15 0.01 -0.04 1.67 1.85 1nmcC1 ARG 24 HG3 0.05 -0.07 -0.02 -0.04 1.67 1.59 1nmcC1 ARG 24 HD2 0.04 0.01 -0.16 -0.04 3.22 3.07 1nmcC1 ARG 24 HD3 0.03 -0.01 -0.08 -0.04 3.22 3.11 1nmcC1 ALA 25 H 0.13 0.68 0.34 -0.55 8.40 9.00 1nmcC1 ALA 25 HA 0.05 0.20 0.84 -0.75 4.34 4.66 1nmcC1 ALA 25 HB3 0.07 -0.02 0.10 -0.04 1.41 1.51 1nmcC1 SER 26 H 0.04 0.42 0.31 -0.55 8.46 8.69 1nmcC1 SER 26 HA 0.03 0.05 0.38 -0.75 4.49 4.20 1nmcC1 SER 26 HB2 0.03 0.03 0.16 -0.04 3.95 4.13 1nmcC1 SER 26 HB3 0.03 0.05 0.29 -0.04 3.93 4.27 1nmcC1 GLN 27 H 0.04 0.09 -0.40 -0.55 8.47 7.66 1nmcC1 GLN 27 HA 0.02 0.12 0.33 -0.75 4.36 4.07 1nmcC1 GLN 27 HB2 0.03 -0.08 0.16 -0.04 2.15 2.22 1nmcC1 GLN 27 HB3 0.04 0.15 -0.05 -0.04 2.02 2.11 1nmcC1 GLN 27 HG2 0.06 -0.14 -0.17 -0.04 2.40 2.11 1nmcC1 GLN 27 HG3 0.07 0.15 -0.25 -0.04 2.39 2.32 1nmcC1 GLN 27 HE21 0.12 0.00 -0.05 -0.04 6.97 7.00 1nmcC1 GLN 27 HE22 0.17 0.08 -0.05 -0.04 7.69 7.86 1nmcC1 ASP 28 H -0.01 0.14 0.09 -0.55 8.40 8.07 1nmcC1 ASP 28 HA -0.01 0.08 0.38 -0.75 4.63 4.32 1nmcC1 ASP 28 HB2 -0.03 0.04 0.13 -0.04 2.71 2.81 1nmcC1 ASP 28 HB3 -0.09 0.06 0.12 -0.04 2.70 2.75 1nmcC1 ILE 29 H -0.02 0.36 0.21 -0.55 8.25 8.26 1nmcC1 ILE 29 HA -0.65 0.26 0.82 -0.75 4.18 3.85 1nmcC1 ILE 29 HB 0.06 -0.04 0.17 -0.04 1.89 2.05 1nmcC1 ILE 29 HG12 0.07 0.20 0.06 -0.04 1.49 1.78 1nmcC1 ILE 29 HG13 -0.06 -0.20 -0.22 -0.04 1.21 0.69 1nmcC1 ILE 29 HG23 0.05 0.07 -0.19 -0.04 0.93 0.83 1nmcC1 ILE 29 HD13 -0.19 0.03 -0.15 -0.04 0.88 0.53 1nmcC1 SER 30 H -0.19 0.08 -0.05 -0.55 8.46 7.75 1nmcC1 SER 30 HA -0.02 -0.03 0.34 -0.75 4.49 4.03 1nmcC1 SER 30 HB2 0.17 0.09 -0.02 -0.04 3.95 4.16 1nmcC1 SER 30 HB3 0.08 0.05 0.17 -0.04 3.93 4.18 1nmcC1 ASN 31 H 0.15 0.05 -0.30 -0.55 8.53 7.89 1nmcC1 ASN 31 HA 0.09 -0.00 0.13 -0.75 4.76 4.22 1nmcC1 ASN 31 HB2 -0.36 0.31 -0.06 -0.04 2.88 2.72 1nmcC1 ASN 31 HB3 -0.69 0.02 0.05 -0.04 2.79 2.14 1nmcC1 ASN 31 HD21 -0.08 0.10 0.04 -0.04 7.03 7.05 1nmcC1 ASN 31 HD22 -0.15 0.01 -0.04 -0.04 7.74 7.52 1nmcC1 TYR 32 H 0.18 0.60 -0.50 -0.55 8.29 8.02 1nmcC1 TYR 32 HA 0.30 0.08 0.54 -0.75 4.56 4.72 1nmcC1 TYR 32 HB2 0.19 0.18 0.18 -0.04 3.06 3.56 1nmcC1 TYR 32 HB3 0.16 -0.23 -0.12 -0.04 2.98 2.75 1nmcC1 TYR 32 HD2 0.19 -0.00 -0.05 -0.04 7.15 7.25 1nmcC1 TYR 32 HE2 0.12 -0.04 0.01 -0.04 6.85 6.90 1nmcC1 LEU 33 H -0.08 0.50 -0.10 -0.55 8.37 8.15 1nmcC1 LEU 33 HA -0.18 0.32 0.89 -0.75 4.35 4.63 1nmcC1 LEU 33 HB2 -0.56 -0.01 -0.30 -0.04 1.64 0.72 1nmcC1 LEU 33 HB3 -0.71 -0.04 -0.15 -0.04 1.64 0.70 1nmcC1 LEU 33 HG -0.45 0.14 -0.00 -0.04 1.64 1.29 1nmcC1 LEU 33 HD13 -0.38 -0.02 -0.23 -0.04 0.93 0.26 1nmcC1 LEU 33 HD23 -0.58 -0.02 -0.33 -0.04 0.89 -0.09 1nmcC1 ASN 34 H -0.24 0.75 0.35 -0.55 8.53 8.84 1nmcC1 ASN 34 HA -0.11 0.12 0.86 -0.75 4.76 4.88 1nmcC1 ASN 34 HB2 -0.17 -0.01 -0.06 -0.04 2.88 2.60 1nmcC1 ASN 34 HB3 -0.18 0.20 0.22 -0.04 2.79 2.99 1nmcC1 ASN 34 HD21 -0.04 0.01 -0.21 -0.04 7.03 6.76 1nmcC1 ASN 34 HD22 -0.06 0.04 -0.19 -0.04 7.74 7.49 1nmcC1 TRP 35 H -0.05 0.65 0.31 -0.55 7.97 8.34 1nmcC1 TRP 35 HA 0.05 0.34 1.17 -0.75 4.62 5.43 1nmcC1 TRP 35 HB2 -0.05 -0.15 0.09 -0.04 3.23 3.08 1nmcC1 TRP 35 HB3 0.05 0.06 -0.09 -0.04 3.23 3.21 1nmcC1 TRP 35 HD1 -0.01 -0.02 -0.24 -0.04 7.22 6.91 1nmcC1 TRP 35 HE1 0.04 0.06 -0.25 -0.04 10.20 10.01 1nmcC1 TRP 35 HE3 0.17 0.11 -0.22 -0.04 7.59 7.61 1nmcC1 TRP 35 HZ2 0.08 0.01 -0.30 -0.04 7.44 7.18 1nmcC1 TRP 35 HZ3 0.12 0.00 -0.40 -0.04 7.13 6.81 1nmcC1 TRP 35 HH2 0.07 -0.01 -0.45 -0.04 7.19 6.76 1nmcC1 TYR 36 H 0.53 0.62 0.38 -0.55 8.29 9.27 1nmcC1 TYR 36 HA 0.18 0.25 1.17 -0.75 4.56 5.40 1nmcC1 TYR 36 HB2 0.30 -0.05 -0.03 -0.04 3.06 3.23 1nmcC1 TYR 36 HB3 0.16 0.02 -0.05 -0.04 2.98 3.07 1nmcC1 TYR 36 HD2 0.12 0.03 -0.32 -0.04 7.15 6.94 1nmcC1 TYR 36 HE2 -0.06 -0.01 -0.19 -0.04 6.85 6.54 1nmcC1 GLN 37 H 0.20 0.65 0.33 -0.55 8.47 9.10 1nmcC1 GLN 37 HA -0.20 0.27 1.02 -0.75 4.36 4.70 1nmcC1 GLN 37 HB2 -0.01 -0.01 -0.09 -0.04 2.15 2.00 1nmcC1 GLN 37 HB3 -0.00 -0.03 0.12 -0.04 2.02 2.07 1nmcC1 GLN 37 HG2 -0.12 -0.03 -0.42 -0.04 2.40 1.79 1nmcC1 GLN 37 HG3 -0.47 0.04 -0.17 -0.04 2.39 1.75 1nmcC1 GLN 37 HE21 0.23 -0.01 -0.09 -0.04 6.97 7.05 1nmcC1 GLN 37 HE22 0.27 0.02 -0.14 -0.04 7.69 7.80 1nmcC1 GLN 38 H -0.06 0.63 0.26 -0.55 8.47 8.76 1nmcC1 GLN 38 HA 0.05 0.31 1.17 -0.75 4.36 5.14 1nmcC1 GLN 38 HB2 0.26 -0.08 0.00 -0.04 2.15 2.29 1nmcC1 GLN 38 HB3 0.17 -0.06 0.16 -0.04 2.02 2.24 1nmcC1 GLN 38 HG2 0.04 0.17 -0.17 -0.04 2.40 2.40 1nmcC1 GLN 38 HG3 0.04 0.04 -0.16 -0.04 2.39 2.26 1nmcC1 GLN 38 HE21 -0.01 -0.04 -0.04 -0.04 6.97 6.83 1nmcC1 GLN 38 HE22 -0.01 0.13 -0.05 -0.04 7.69 7.72 1nmcC1 ASN 39 H 0.00 0.66 0.22 -0.55 8.53 8.86 1nmcC1 ASN 39 HA -0.03 0.19 0.59 -0.75 4.76 4.75 1nmcC1 ASN 39 HB2 0.01 -0.13 0.12 -0.04 2.88 2.84 1nmcC1 ASN 39 HB3 0.01 -0.06 0.13 -0.04 2.79 2.82 1nmcC1 ASN 39 HD21 0.02 0.03 -0.00 -0.04 7.03 7.04 1nmcC1 ASN 39 HD22 0.02 -0.07 0.03 -0.04 7.74 7.67 1nmcC1 PRO 40 HA 0.00 0.13 0.44 -0.51 4.44 4.51 1nmcC1 PRO 40 HB2 0.01 0.02 0.07 -0.04 2.28 2.34 1nmcC1 PRO 40 HB3 0.00 0.04 0.10 -0.04 2.02 2.12 1nmcC1 PRO 40 HG2 0.01 -0.02 0.06 -0.04 2.03 2.04 1nmcC1 PRO 40 HG3 0.01 0.08 0.09 -0.04 2.03 2.16 1nmcC1 PRO 40 HD2 0.00 0.09 0.31 -0.04 3.68 4.04 1nmcC1 PRO 40 HD3 -0.01 0.27 0.25 -0.04 3.65 4.13 1nmcC1 ASP 41 H 0.01 0.02 -0.47 -0.55 8.40 7.40 1nmcC1 ASP 41 HA 0.01 0.23 0.80 -0.75 4.63 4.92 1nmcC1 ASP 41 HB2 0.01 0.04 0.12 -0.04 2.71 2.84 1nmcC1 ASP 41 HB3 0.01 0.01 0.01 -0.04 2.70 2.69 1nmcC1 GLY 42 H 0.01 0.40 -0.29 -0.55 8.43 8.00 1nmcC1 GLY 42 HA2 0.00 0.05 0.25 -0.51 4.01 3.80 1nmcC1 GLY 42 HA3 -0.00 0.19 0.74 -0.51 4.01 4.42 1nmcC1 THR 43 H 0.01 0.00 -0.25 -0.55 8.28 7.49 1nmcC1 THR 43 HA 0.01 0.07 0.47 -0.75 4.39 4.18 1nmcC1 THR 43 HB 0.02 -0.12 0.09 -0.04 4.32 4.27 1nmcC1 THR 43 HG23 0.03 0.02 -0.19 -0.04 1.22 1.04 1nmcC1 VAL 44 H 0.02 0.18 0.26 -0.55 8.24 8.14 1nmcC1 VAL 44 HA 0.06 0.29 1.00 -0.75 4.13 4.72 1nmcC1 VAL 44 HB -0.00 -0.04 0.08 -0.04 2.12 2.12 1nmcC1 VAL 44 HG13 0.04 -0.02 -0.17 -0.04 0.97 0.78 1nmcC1 VAL 44 HG23 -0.03 0.04 -0.09 -0.04 0.95 0.83 1nmcC1 LYS 45 H 0.13 0.40 0.26 -0.55 8.42 8.65 1nmcC1 LYS 45 HA 0.11 0.12 0.75 -0.75 4.32 4.55 1nmcC1 LYS 45 HB2 0.06 -0.00 0.04 -0.04 1.87 1.92 1nmcC1 LYS 45 HB3 0.08 0.10 -0.01 -0.04 1.79 1.92 1nmcC1 LYS 45 HG2 0.07 0.05 0.01 -0.04 1.46 1.55 1nmcC1 LYS 45 HG3 0.05 -0.07 -0.55 -0.04 1.46 0.85 1nmcC1 LYS 45 HD2 0.05 0.05 -0.04 -0.04 1.69 1.72 1nmcC1 LYS 45 HD3 0.05 -0.03 -0.06 -0.04 1.68 1.60 1nmcC1 LYS 45 HE2 0.03 0.01 -0.08 -0.04 2.99 2.91 1nmcC1 LYS 45 HE3 0.04 -0.01 -0.05 -0.04 2.99 2.93 1nmcC1 LEU 46 H 0.11 0.17 0.11 -0.55 8.37 8.21 1nmcC1 LEU 46 HA -0.14 0.11 0.76 -0.75 4.35 4.33 1nmcC1 LEU 46 HB2 -0.00 -0.02 0.01 -0.04 1.64 1.59 1nmcC1 LEU 46 HB3 -0.22 -0.01 0.09 -0.04 1.64 1.46 1nmcC1 LEU 46 HG -0.08 0.04 -0.52 -0.04 1.64 1.04 1nmcC1 LEU 46 HD13 -0.43 0.03 -0.09 -0.04 0.93 0.40 1nmcC1 LEU 46 HD23 -0.33 -0.02 -0.17 -0.04 0.89 0.33 1nmcC1 LEU 47 H -0.07 0.66 0.35 -0.55 8.37 8.77 1nmcC1 LEU 47 HA 0.00 0.18 0.80 -0.75 4.35 4.57 1nmcC1 LEU 47 HB2 0.03 -0.07 0.07 -0.04 1.64 1.63 1nmcC1 LEU 47 HB3 -0.19 0.00 -0.09 -0.04 1.64 1.33 1nmcC1 LEU 47 HG 0.02 -0.00 -0.18 -0.04 1.64 1.43 1nmcC1 LEU 47 HD13 -0.18 -0.01 -0.19 -0.04 0.93 0.51 1nmcC1 LEU 47 HD23 -0.29 0.01 -0.19 -0.04 0.89 0.38 1nmcC1 ILE 48 H 0.10 0.18 0.24 -0.55 8.25 8.22 1nmcC1 ILE 48 HA 0.09 0.46 0.91 -0.75 4.18 4.89 1nmcC1 ILE 48 HB 0.36 -0.13 -0.10 -0.04 1.89 1.97 1nmcC1 ILE 48 HG12 0.05 -0.12 -0.27 -0.04 1.49 1.11 1nmcC1 ILE 48 HG13 0.04 0.02 -0.31 -0.04 1.21 0.93 1nmcC1 ILE 48 HG23 0.08 0.04 -0.50 -0.04 0.93 0.51 1nmcC1 ILE 48 HD13 0.05 0.05 -0.41 -0.04 0.88 0.54 1nmcC1 TYR 49 H -0.11 0.78 0.23 -0.55 8.29 8.64 1nmcC1 TYR 49 HA -0.02 0.03 0.76 -0.75 4.56 4.58 1nmcC1 TYR 49 HB2 -0.00 -0.01 -0.01 -0.04 3.06 2.99 1nmcC1 TYR 49 HB3 -0.05 0.02 -0.22 -0.04 2.98 2.68 1nmcC1 TYR 49 HD2 0.06 0.01 -0.31 -0.04 7.15 6.86 1nmcC1 TYR 49 HE2 0.07 0.08 -0.22 -0.04 6.85 6.74 1nmcC1 TYR 50 H 0.18 0.16 0.04 -0.55 8.29 8.11 1nmcC1 TYR 50 HA -0.05 0.13 0.47 -0.75 4.56 4.36 1nmcC1 TYR 50 HB2 0.11 -0.05 -0.14 -0.04 3.06 2.94 1nmcC1 TYR 50 HB3 -0.16 0.04 0.28 -0.04 2.98 3.10 1nmcC1 TYR 50 HD2 -0.13 -0.04 0.06 -0.04 7.15 7.00 1nmcC1 TYR 50 HE2 -0.54 0.02 -0.08 -0.04 6.85 6.21 1nmcC1 THR 51 H -0.04 0.54 0.08 -0.55 8.28 8.31 1nmcC1 THR 51 HA 0.06 0.00 0.25 -0.75 4.39 3.95 1nmcC1 THR 51 HB -0.21 0.23 0.16 -0.04 4.32 4.46 1nmcC1 THR 51 HG23 0.15 0.03 -0.22 -0.04 1.22 1.13 1nmcC1 SER 52 H -0.11 0.41 -0.42 -0.55 8.46 7.80 1nmcC1 SER 52 HA 0.01 0.07 0.66 -0.75 4.49 4.48 1nmcC1 SER 52 HB2 -0.03 -0.03 0.20 -0.04 3.95 4.05 1nmcC1 SER 52 HB3 -0.02 0.13 -0.28 -0.04 3.93 3.72 1nmcC1 ASN 53 H -0.25 0.41 0.08 -0.55 8.53 8.21 1nmcC1 ASN 53 HA -0.17 0.10 0.74 -0.75 4.76 4.67 1nmcC1 ASN 53 HB2 -1.68 0.19 0.21 -0.04 2.88 1.56 1nmcC1 ASN 53 HB3 -0.80 0.01 0.03 -0.04 2.79 1.99 1nmcC1 ASN 53 HD21 -0.01 -0.02 0.03 -0.04 7.03 6.99 1nmcC1 ASN 53 HD22 -0.07 -0.00 0.04 -0.04 7.74 7.67 1nmcC1 LEU 54 H -0.02 0.12 0.21 -0.55 8.37 8.14 1nmcC1 LEU 54 HA 0.09 0.20 0.80 -0.75 4.35 4.68 1nmcC1 LEU 54 HB2 0.04 -0.07 0.18 -0.04 1.64 1.75 1nmcC1 LEU 54 HB3 0.08 0.03 -0.04 -0.04 1.64 1.66 1nmcC1 LEU 54 HG 0.09 0.03 -0.02 -0.04 1.64 1.70 1nmcC1 LEU 54 HD13 0.05 0.06 -0.08 -0.04 0.93 0.92 1nmcC1 LEU 54 HD23 0.07 -0.02 -0.01 -0.04 0.89 0.89 1nmcC1 HIS 55 H 0.24 0.74 0.25 -0.55 8.41 9.09 1nmcC1 HIS 55 HA 0.19 -0.01 0.48 -0.75 4.63 4.53 1nmcC1 HIS 55 HB2 0.12 -0.10 -0.17 -0.04 3.26 3.07 1nmcC1 HIS 55 HB3 0.06 0.20 0.02 -0.04 3.20 3.43 1nmcC1 HIS 55 HD2 0.03 0.09 0.02 -0.04 6.97 7.06 1nmcC1 HIS 55 HE1 -0.02 -0.03 0.02 -0.04 7.75 7.68 1nmcC1 SER 56 H -0.42 0.05 0.12 -0.55 8.46 7.66 1nmcC1 SER 56 HA -0.07 0.01 0.37 -0.75 4.49 4.04 1nmcC1 SER 56 HB2 -0.11 -0.00 0.04 -0.04 3.95 3.83 1nmcC1 SER 56 HB3 -0.11 0.01 0.13 -0.04 3.93 3.92 1nmcC1 GLU 57 H -0.03 0.08 0.16 -0.55 8.60 8.26 1nmcC1 GLU 57 HA 0.00 -0.02 0.29 -0.75 4.29 3.80 1nmcC1 GLU 57 HB2 -0.04 0.20 0.01 -0.04 2.09 2.22 1nmcC1 GLU 57 HB3 0.00 -0.03 0.20 -0.04 1.99 2.12 1nmcC1 GLU 57 HG2 -0.01 -0.01 0.02 -0.04 2.34 2.31 1nmcC1 GLU 57 HG3 -0.04 -0.09 -0.17 -0.04 2.34 2.00 1nmcC1 VAL 58 H 0.03 0.19 -0.09 -0.55 8.24 7.82 1nmcC1 VAL 58 HA 0.08 0.17 0.81 -0.75 4.13 4.44 1nmcC1 VAL 58 HB 0.08 0.03 0.10 -0.04 2.12 2.29 1nmcC1 VAL 58 HG13 0.06 -0.01 -0.14 -0.04 0.97 0.85 1nmcC1 VAL 58 HG23 0.06 0.03 -0.08 -0.04 0.95 0.92 1nmcC1 PRO 59 HA 0.09 -0.03 0.46 -0.51 4.44 4.45 1nmcC1 PRO 59 HB2 0.05 -0.08 0.03 -0.04 2.28 2.23 1nmcC1 PRO 59 HB3 0.09 0.04 0.09 -0.04 2.02 2.20 1nmcC1 PRO 59 HG2 0.83 0.01 0.07 -0.04 2.03 2.91 1nmcC1 PRO 59 HG3 0.28 0.04 0.05 -0.04 2.03 2.37 1nmcC1 PRO 59 HD2 0.16 0.16 0.27 -0.04 3.68 4.23 1nmcC1 PRO 59 HD3 0.13 0.17 0.10 -0.04 3.65 4.01 1nmcC1 SER 60 H 0.04 0.11 0.21 -0.55 8.46 8.28 1nmcC1 SER 60 HA 0.06 0.20 0.37 -0.75 4.49 4.37 1nmcC1 SER 60 HB2 -0.00 -0.03 0.05 -0.04 3.95 3.92 1nmcC1 SER 60 HB3 0.01 0.04 0.18 -0.04 3.93 4.11 1nmcC1 ARG 61 H -0.10 0.03 -0.71 -0.55 8.46 7.13 1nmcC1 ARG 61 HA -0.12 0.12 0.61 -0.75 4.34 4.19 1nmcC1 ARG 61 HB2 -0.25 -0.21 0.12 -0.04 1.90 1.52 1nmcC1 ARG 61 HB3 -0.16 0.02 0.03 -0.04 1.80 1.64 1nmcC1 ARG 61 HG2 -0.31 -0.04 -0.10 -0.04 1.67 1.18 1nmcC1 ARG 61 HG3 -0.91 0.07 -0.23 -0.04 1.67 0.56 1nmcC1 ARG 61 HD2 -0.29 -0.10 -0.23 -0.04 3.22 2.56 1nmcC1 ARG 61 HD3 -0.18 0.06 -0.06 -0.04 3.22 3.00 1nmcC1 PHE 62 H 0.03 0.44 -0.10 -0.55 8.34 8.16 1nmcC1 PHE 62 HA -0.10 0.20 0.80 -0.75 4.62 4.76 1nmcC1 PHE 62 HB2 -0.01 0.10 0.01 -0.04 3.15 3.21 1nmcC1 PHE 62 HB3 -0.06 -0.05 -0.12 -0.04 3.06 2.79 1nmcC1 PHE 62 HD2 -0.07 0.15 -0.05 -0.04 7.28 7.27 1nmcC1 PHE 62 HE2 -0.02 -0.01 -0.07 -0.04 7.38 7.23 1nmcC1 PHE 62 HZ 0.10 -0.01 -0.10 -0.04 7.32 7.26 1nmcC1 SER 63 H -0.00 0.43 0.34 -0.55 8.46 8.68 1nmcC1 SER 63 HA 0.02 0.13 0.67 -0.75 4.49 4.56 1nmcC1 SER 63 HB2 -0.02 0.01 0.07 -0.04 3.95 3.96 1nmcC1 SER 63 HB3 -0.02 0.11 -0.21 -0.04 3.93 3.77 1nmcC1 GLY 64 H 0.00 0.27 0.26 -0.55 8.43 8.41 1nmcC1 GLY 64 HA2 -0.04 0.26 1.19 -0.51 4.01 4.91 1nmcC1 GLY 64 HA3 0.07 0.04 0.41 -0.51 4.01 4.02 1nmcC1 SER 65 H 0.13 0.51 0.46 -0.55 8.46 9.02 1nmcC1 SER 65 HA 0.04 0.10 0.49 -0.75 4.49 4.38 1nmcC1 SER 65 HB2 -0.02 -0.08 0.13 -0.04 3.95 3.94 1nmcC1 SER 65 HB3 -0.01 0.15 0.01 -0.04 3.93 4.05 1nmcC1 GLY 66 H -0.04 0.23 0.24 -0.55 8.43 8.31 1nmcC1 GLY 66 HA2 -0.20 0.03 0.37 -0.51 4.01 3.70 1nmcC1 GLY 66 HA3 -0.35 0.15 1.10 -0.51 4.01 4.40 1nmcC1 SER 67 H -0.77 0.75 0.32 -0.55 8.46 8.22 1nmcC1 SER 67 HA -0.21 0.03 0.35 -0.75 4.49 3.90 1nmcC1 SER 67 HB2 -0.11 -0.06 0.15 -0.04 3.95 3.88 1nmcC1 SER 67 HB3 -0.14 0.21 -0.05 -0.04 3.93 3.91 1nmcC1 GLY 68 H -0.05 0.12 0.12 -0.55 8.43 8.08 1nmcC1 GLY 68 HA2 -0.02 -0.02 0.44 -0.51 4.01 3.90 1nmcC1 GLY 68 HA3 -0.06 0.07 0.49 -0.51 4.01 4.00 1nmcC1 THR 69 H -0.05 0.12 0.34 -0.55 8.28 8.14 1nmcC1 THR 69 HA 0.17 0.19 0.91 -0.75 4.39 4.90 1nmcC1 THR 69 HB 0.06 0.19 0.16 -0.04 4.32 4.69 1nmcC1 THR 69 HG23 0.02 0.02 -0.37 -0.04 1.22 0.85 1nmcC1 ASP 70 H -0.18 0.28 0.26 -0.55 8.40 8.21 1nmcC1 ASP 70 HA 0.07 0.29 1.24 -0.75 4.63 5.48 1nmcC1 ASP 70 HB2 -0.10 -0.04 0.19 -0.04 2.71 2.72 1nmcC1 ASP 70 HB3 -0.02 0.06 0.06 -0.04 2.70 2.76 1nmcC1 TYR 71 H 0.23 0.62 0.43 -0.55 8.29 9.02 1nmcC1 TYR 71 HA 0.08 0.17 1.05 -0.75 4.56 5.10 1nmcC1 TYR 71 HB2 0.12 -0.05 -0.04 -0.04 3.06 3.06 1nmcC1 TYR 71 HB3 0.20 0.11 0.06 -0.04 2.98 3.31 1nmcC1 TYR 71 HD2 0.02 0.12 -0.37 -0.04 7.15 6.88 1nmcC1 TYR 71 HE2 -0.05 0.08 -0.38 -0.04 6.85 6.46 1nmcC1 SER 72 H 0.27 0.74 0.43 -0.55 8.46 9.35 1nmcC1 SER 72 HA 0.24 0.18 1.03 -0.75 4.49 5.19 1nmcC1 SER 72 HB2 0.03 -0.06 -0.10 -0.04 3.95 3.78 1nmcC1 SER 72 HB3 -0.02 0.07 -0.07 -0.04 3.93 3.86 1nmcC1 LEU 73 H -0.33 0.68 0.37 -0.55 8.37 8.55 1nmcC1 LEU 73 HA -0.39 0.30 1.10 -0.75 4.35 4.60 1nmcC1 LEU 73 HB2 -2.28 -0.04 -0.09 -0.04 1.64 -0.81 1nmcC1 LEU 73 HB3 -1.22 -0.05 0.09 -0.04 1.64 0.42 1nmcC1 LEU 73 HG -0.43 0.01 -0.31 -0.04 1.64 0.87 1nmcC1 LEU 73 HD13 -0.35 0.07 -0.11 -0.04 0.93 0.50 1nmcC1 LEU 73 HD23 -0.67 -0.02 -0.14 -0.04 0.89 0.02 1nmcC1 THR 74 H -0.18 0.78 0.39 -0.55 8.28 8.72 1nmcC1 THR 74 HA -0.17 0.26 1.14 -0.75 4.39 4.87 1nmcC1 THR 74 HB -0.09 -0.01 0.01 -0.04 4.32 4.19 1nmcC1 THR 74 HG23 -0.09 0.02 -0.27 -0.04 1.22 0.84 1nmcC1 ILE 75 H -0.16 0.49 0.16 -0.55 8.25 8.19 1nmcC1 ILE 75 HA -0.29 0.38 0.88 -0.75 4.18 4.40 1nmcC1 ILE 75 HB -0.18 -0.10 0.12 -0.04 1.89 1.69 1nmcC1 ILE 75 HG12 0.01 0.04 -0.20 -0.04 1.49 1.30 1nmcC1 ILE 75 HG13 -0.19 -0.05 -0.28 -0.04 1.21 0.64 1nmcC1 ILE 75 HG23 -0.45 -0.02 -0.21 -0.04 0.93 0.20 1nmcC1 ILE 75 HD13 -0.22 -0.01 -0.11 -0.04 0.88 0.50 1nmcC1 SER 76 H -0.18 0.59 0.17 -0.55 8.46 8.49 1nmcC1 SER 76 HA -0.10 0.01 0.38 -0.75 4.49 4.03 1nmcC1 SER 76 HB2 -0.12 -0.11 0.17 -0.04 3.95 3.85 1nmcC1 SER 76 HB3 -0.08 0.01 -0.04 -0.04 3.93 3.78 1nmcC1 ASN 77 H -0.15 0.03 -0.11 -0.55 8.53 7.76 1nmcC1 ASN 77 HA -0.07 0.57 0.79 -0.75 4.76 5.29 1nmcC1 ASN 77 HB2 -0.07 -0.13 0.14 -0.04 2.88 2.78 1nmcC1 ASN 77 HB3 -0.05 0.04 0.12 -0.04 2.79 2.85 1nmcC1 ASN 77 HD21 -0.05 -0.13 -0.07 -0.04 7.03 6.74 1nmcC1 ASN 77 HD22 -0.05 0.46 0.15 -0.04 7.74 8.26 1nmcC1 LEU 78 H -0.07 0.72 -0.09 -0.55 8.37 8.38 1nmcC1 LEU 78 HA -0.09 -0.02 0.24 -0.75 4.35 3.74 1nmcC1 LEU 78 HB2 -0.04 -0.05 -0.01 -0.04 1.64 1.51 1nmcC1 LEU 78 HB3 -0.02 0.02 -0.14 -0.04 1.64 1.46 1nmcC1 LEU 78 HG -0.04 0.01 -0.08 -0.04 1.64 1.49 1nmcC1 LEU 78 HD13 -0.08 -0.01 -0.21 -0.04 0.93 0.59 1nmcC1 LEU 78 HD23 -0.01 0.00 -0.27 -0.04 0.89 0.57 1nmcC1 GLU 79 H -0.02 0.16 0.17 -0.55 8.60 8.36 1nmcC1 GLU 79 HA -0.01 0.22 0.81 -0.75 4.29 4.56 1nmcC1 GLU 79 HB2 -0.00 0.01 0.04 -0.04 2.09 2.09 1nmcC1 GLU 79 HB3 0.01 -0.16 0.13 -0.04 1.99 1.93 1nmcC1 GLU 79 HG2 -0.02 0.06 0.09 -0.04 2.34 2.43 1nmcC1 GLU 79 HG3 -0.04 0.15 -0.09 -0.04 2.34 2.33 1nmcC1 GLN 80 H 0.01 0.20 0.16 -0.55 8.47 8.31 1nmcC1 GLN 80 HA 0.02 0.13 0.45 -0.75 4.36 4.21 1nmcC1 GLN 80 HB2 0.01 0.01 0.16 -0.04 2.15 2.30 1nmcC1 GLN 80 HB3 0.02 0.03 0.08 -0.04 2.02 2.11 1nmcC1 GLN 80 HG2 0.02 0.03 0.04 -0.04 2.40 2.45 1nmcC1 GLN 80 HG3 0.02 0.02 0.07 -0.04 2.39 2.46 1nmcC1 GLN 80 HE21 0.02 0.04 0.03 -0.04 6.97 7.01 1nmcC1 GLN 80 HE22 0.01 0.01 0.03 -0.04 7.69 7.71 1nmcC1 GLU 81 H 0.04 0.05 -0.13 -0.55 8.60 8.02 1nmcC1 GLU 81 HA 0.05 0.16 0.45 -0.75 4.29 4.19 1nmcC1 GLU 81 HB2 0.07 0.07 0.13 -0.04 2.09 2.31 1nmcC1 GLU 81 HB3 0.05 -0.01 0.09 -0.04 1.99 2.07 1nmcC1 GLU 81 HG2 0.08 -0.00 -0.21 -0.04 2.34 2.17 1nmcC1 GLU 81 HG3 0.09 0.06 -0.05 -0.04 2.34 2.39 1nmcC1 ASP 82 H 0.08 0.26 -0.74 -0.55 8.40 7.46 1nmcC1 ASP 82 HA 0.24 0.17 0.57 -0.75 4.63 4.86 1nmcC1 ASP 82 HB2 0.08 0.09 0.02 -0.04 2.71 2.86 1nmcC1 ASP 82 HB3 0.19 0.02 0.07 -0.04 2.70 2.93 1nmcC1 ILE 83 H 0.08 0.23 -0.36 -0.55 8.25 7.65 1nmcC1 ILE 83 HA 0.09 0.14 0.61 -0.75 4.18 4.26 1nmcC1 ILE 83 HB 0.04 0.01 0.23 -0.04 1.89 2.13 1nmcC1 ILE 83 HG12 0.04 -0.11 0.08 -0.04 1.49 1.46 1nmcC1 ILE 83 HG13 0.05 0.08 0.13 -0.04 1.21 1.42 1nmcC1 ILE 83 HG23 0.03 0.02 0.01 -0.04 0.93 0.95 1nmcC1 ILE 83 HD13 0.03 -0.01 0.12 -0.04 0.88 0.97 1nmcC1 ALA 84 H 0.07 0.37 0.38 -0.55 8.40 8.67 1nmcC1 ALA 84 HA -0.06 0.05 0.50 -0.75 4.34 4.07 1nmcC1 ALA 84 HB3 -0.26 0.06 -0.22 -0.04 1.41 0.95 1nmcC1 THR 85 H -0.21 0.57 0.30 -0.55 8.28 8.39 1nmcC1 THR 85 HA -0.14 0.23 0.90 -0.75 4.39 4.63 1nmcC1 THR 85 HB -0.23 -0.02 0.09 -0.04 4.32 4.11 1nmcC1 THR 85 HG23 -0.47 -0.01 -0.19 -0.04 1.22 0.51 1nmcC1 TYR 86 H -0.02 0.46 0.28 -0.55 8.29 8.45 1nmcC1 TYR 86 HA 0.09 0.35 1.14 -0.75 4.56 5.39 1nmcC1 TYR 86 HB2 0.03 -0.00 0.12 -0.04 3.06 3.17 1nmcC1 TYR 86 HB3 0.19 -0.00 0.01 -0.04 2.98 3.13 1nmcC1 TYR 86 HD2 0.02 0.07 -0.10 -0.04 7.15 7.10 1nmcC1 TYR 86 HE2 -0.03 0.04 -0.09 -0.04 6.85 6.73 1nmcC1 PHE 87 H 0.53 0.54 0.31 -0.55 8.34 9.16 1nmcC1 PHE 87 HA 0.27 0.10 0.94 -0.75 4.62 5.17 1nmcC1 PHE 87 HB2 0.29 -0.05 -0.02 -0.04 3.15 3.33 1nmcC1 PHE 87 HB3 0.24 0.04 -0.02 -0.04 3.06 3.28 1nmcC1 PHE 87 HD2 0.09 0.04 -0.23 -0.04 7.28 7.14 1nmcC1 PHE 87 HE2 -0.01 0.11 -0.17 -0.04 7.38 7.27 1nmcC1 PHE 87 HZ -0.03 0.02 -0.09 -0.04 7.32 7.19 1nmcC1 CYS 88 H 0.15 0.08 0.20 -0.55 8.50 8.38 1nmcC1 CYS 88 HA -0.69 0.40 1.07 -0.75 4.58 4.61 1nmcC1 CYS 88 HB2 -0.87 0.05 -0.03 -0.04 2.97 2.07 1nmcC1 CYS 88 HB3 -1.98 0.03 -0.11 -0.04 2.97 0.87 1nmcC1 GLN 89 H -0.31 0.58 0.34 -0.55 8.47 8.52 1nmcC1 GLN 89 HA -0.22 0.26 0.94 -0.75 4.36 4.59 1nmcC1 GLN 89 HB2 -0.48 -0.01 -0.15 -0.04 2.15 1.47 1nmcC1 GLN 89 HB3 -0.00 -0.07 -0.07 -0.04 2.02 1.83 1nmcC1 GLN 89 HG2 -0.48 0.16 0.07 -0.04 2.40 2.12 1nmcC1 GLN 89 HG3 -1.53 -0.05 -0.15 -0.04 2.39 0.62 1nmcC1 GLN 89 HE21 -0.61 -0.07 -0.16 -0.04 6.97 6.09 1nmcC1 GLN 89 HE22 -0.61 0.12 -0.05 -0.04 7.69 7.11 1nmcC1 GLN 90 H -0.17 0.53 0.34 -0.55 8.47 8.64 1nmcC1 GLN 90 HA -0.07 0.26 1.17 -0.75 4.36 4.97 1nmcC1 GLN 90 HB2 0.05 -0.04 0.23 -0.04 2.15 2.35 1nmcC1 GLN 90 HB3 -0.06 -0.03 0.02 -0.04 2.02 1.91 1nmcC1 GLN 90 HG2 0.01 -0.00 -0.03 -0.04 2.40 2.34 1nmcC1 GLN 90 HG3 -0.02 0.01 0.23 -0.04 2.39 2.57 1nmcC1 GLN 90 HE21 0.03 0.27 0.02 -0.04 6.97 7.25 1nmcC1 GLN 90 HE22 0.03 0.02 0.10 -0.04 7.69 7.80 1nmcC1 ASP 91 H 0.12 0.45 0.15 -0.55 8.40 8.57 1nmcC1 ASP 91 HA 0.35 0.18 0.47 -0.75 4.63 4.87 1nmcC1 ASP 91 HB2 0.12 0.01 0.12 -0.04 2.71 2.92 1nmcC1 ASP 91 HB3 -0.29 0.07 -0.08 -0.04 2.70 2.37 1nmcC1 PHE 92 H 0.19 0.10 0.14 -0.55 8.34 8.21 1nmcC1 PHE 92 HA -0.63 0.13 0.67 -0.75 4.62 4.04 1nmcC1 PHE 92 HB2 0.11 0.13 0.17 -0.04 3.15 3.52 1nmcC1 PHE 92 HB3 -0.00 -0.04 0.15 -0.04 3.06 3.13 1nmcC1 PHE 92 HD2 -0.07 0.01 -0.03 -0.04 7.28 7.15 1nmcC1 PHE 92 HE2 0.04 -0.00 -0.04 -0.04 7.38 7.34 1nmcC1 PHE 92 HZ 0.03 -0.02 -0.04 -0.04 7.32 7.24 1nmcC1 THR 93 H -0.02 0.16 -0.01 -0.55 8.28 7.87 1nmcC1 THR 93 HA -0.34 0.13 0.55 -0.75 4.39 3.98 1nmcC1 THR 93 HB -0.58 -0.01 -0.30 -0.04 4.32 3.40 1nmcC1 THR 93 HG23 -0.04 0.02 -0.21 -0.04 1.22 0.95 1nmcC1 LEU 94 H -0.25 0.13 0.08 -0.55 8.37 7.79 1nmcC1 LEU 94 HA -0.42 0.04 0.49 -0.75 4.35 3.70 1nmcC1 LEU 94 HB2 -0.25 0.01 0.07 -0.04 1.64 1.43 1nmcC1 LEU 94 HB3 -0.34 0.02 0.04 -0.04 1.64 1.31 1nmcC1 LEU 94 HG -0.47 -0.03 -0.15 -0.04 1.64 0.95 1nmcC1 LEU 94 HD13 -0.23 0.01 -0.02 -0.04 0.93 0.65 1nmcC1 LEU 94 HD23 -1.13 -0.00 -0.01 -0.04 0.89 -0.30 1nmcC1 PRO 95 HA -0.34 -0.06 0.40 -0.51 4.44 3.93 1nmcC1 PRO 95 HB2 -0.05 0.14 0.04 -0.04 2.28 2.37 1nmcC1 PRO 95 HB3 -0.10 -0.02 0.11 -0.04 2.02 1.97 1nmcC1 PRO 95 HG2 -0.04 0.07 -0.01 -0.04 2.03 2.02 1nmcC1 PRO 95 HG3 -0.04 0.03 0.06 -0.04 2.03 2.04 1nmcC1 PRO 95 HD2 -0.06 0.11 0.27 -0.04 3.68 3.96 1nmcC1 PRO 95 HD3 -0.08 0.06 0.21 -0.04 3.65 3.79 1nmcC1 PHE 96 H -0.29 0.03 0.16 -0.55 8.34 7.69 1nmcC1 PHE 96 HA -0.11 0.17 0.58 -0.75 4.62 4.50 1nmcC1 PHE 96 HB2 -0.08 -0.05 0.12 -0.04 3.15 3.09 1nmcC1 PHE 96 HB3 -0.24 0.06 0.06 -0.04 3.06 2.90 1nmcC1 PHE 96 HD2 -0.08 0.08 0.08 -0.04 7.28 7.32 1nmcC1 PHE 96 HE2 -0.07 0.01 -0.04 -0.04 7.38 7.24 1nmcC1 PHE 96 HZ -0.06 0.01 -0.04 -0.04 7.32 7.18 1nmcC1 THR 97 H -0.02 0.19 0.31 -0.55 8.28 8.22 1nmcC1 THR 97 HA 0.08 0.15 0.84 -0.75 4.39 4.71 1nmcC1 THR 97 HB 0.04 0.01 0.11 -0.04 4.32 4.44 1nmcC1 THR 97 HG23 0.03 0.07 -0.15 -0.04 1.22 1.13 1nmcC1 PHE 98 H 0.27 0.19 0.19 -0.55 8.34 8.44 1nmcC1 PHE 98 HA -0.02 0.18 1.11 -0.75 4.62 5.13 1nmcC1 PHE 98 HB2 -0.10 0.02 0.04 -0.04 3.15 3.08 1nmcC1 PHE 98 HB3 -0.08 0.02 0.10 -0.04 3.06 3.05 1nmcC1 PHE 98 HD2 -0.12 -0.01 -0.12 -0.04 7.28 6.98 1nmcC1 PHE 98 HE2 -0.39 -0.00 -0.14 -0.04 7.38 6.81 1nmcC1 PHE 98 HZ -0.28 -0.01 -0.11 -0.04 7.32 6.89 1nmcC1 GLY 99 H 0.23 0.42 0.34 -0.55 8.43 8.88 1nmcC1 GLY 99 HA2 0.12 0.27 0.59 -0.51 4.01 4.48 1nmcC1 GLY 99 HA3 0.15 -0.12 0.32 -0.51 4.01 3.85 1nmcC1 GLY 100 H 0.15 0.03 0.21 -0.55 8.43 8.27 1nmcC1 GLY 100 HA2 0.18 0.10 0.42 -0.51 4.01 4.20 1nmcC1 GLY 100 HA3 0.13 0.03 0.43 -0.51 4.01 4.09 1nmcC1 GLY 101 H 0.22 -0.14 -0.23 -0.55 8.43 7.73 1nmcC1 GLY 101 HA2 -0.29 0.28 0.41 -0.51 4.01 3.90 1nmcC1 GLY 101 HA3 -0.44 0.12 0.62 -0.51 4.01 3.81 1nmcC1 THR 102 H -0.16 0.22 0.20 -0.55 8.28 7.99 1nmcC1 THR 102 HA 0.01 0.17 0.82 -0.75 4.39 4.64 1nmcC1 THR 102 HB 0.11 -0.13 0.12 -0.04 4.32 4.37 1nmcC1 THR 102 HG23 0.04 -0.03 -0.33 -0.04 1.22 0.86 1nmcC1 LYS 103 H -0.01 0.77 0.28 -0.55 8.42 8.91 1nmcC1 LYS 103 HA -0.02 0.07 0.75 -0.75 4.32 4.38 1nmcC1 LYS 103 HB2 -0.01 0.06 0.20 -0.04 1.87 2.08 1nmcC1 LYS 103 HB3 0.01 -0.10 0.16 -0.04 1.79 1.82 1nmcC1 LYS 103 HG2 -0.02 -0.00 -0.02 -0.04 1.46 1.38 1nmcC1 LYS 103 HG3 0.00 -0.03 -0.02 -0.04 1.46 1.37 1nmcC1 LYS 103 HD2 0.01 -0.11 -0.30 -0.04 1.69 1.25 1nmcC1 LYS 103 HD3 0.01 0.13 -0.16 -0.04 1.68 1.62 1nmcC1 LYS 103 HE2 0.01 -0.03 -0.08 -0.04 2.99 2.84 1nmcC1 LYS 103 HE3 0.01 -0.02 -0.13 -0.04 2.99 2.82 1nmcC1 LEU 104 H 0.07 0.67 0.40 -0.55 8.37 8.97 1nmcC1 LEU 104 HA 0.05 0.12 0.92 -0.75 4.35 4.69 1nmcC1 LEU 104 HB2 0.18 -0.00 0.03 -0.04 1.64 1.81 1nmcC1 LEU 104 HB3 0.22 0.03 0.32 -0.04 1.64 2.17 1nmcC1 LEU 104 HG 0.08 -0.09 -0.26 -0.04 1.64 1.32 1nmcC1 LEU 104 HD13 0.01 0.09 -0.05 -0.04 0.93 0.94 1nmcC1 LEU 104 HD23 0.09 0.05 -0.05 -0.04 0.89 0.95 1nmcC1 GLU 105 H 0.03 0.48 0.13 -0.55 8.60 8.69 1nmcC1 GLU 105 HA 0.03 0.20 1.09 -0.75 4.29 4.85 1nmcC1 GLU 105 HB2 0.02 0.02 -0.09 -0.04 2.09 1.99 1nmcC1 GLU 105 HB3 0.02 0.05 -0.13 -0.04 1.99 1.89 1nmcC1 GLU 105 HG2 0.01 -0.11 0.11 -0.04 2.34 2.31 1nmcC1 GLU 105 HG3 0.01 0.00 -0.05 -0.04 2.34 2.27 1nmcC1 ILE 106 H 0.03 0.20 0.06 -0.55 8.25 7.99 1nmcC1 ILE 106 HA 0.02 0.27 0.59 -0.75 4.18 4.30 1nmcC1 ILE 106 HB 0.02 -0.01 0.18 -0.04 1.89 2.04 1nmcC1 ILE 106 HG12 0.02 -0.01 -0.25 -0.04 1.49 1.20 1nmcC1 ILE 106 HG13 0.03 0.02 -0.11 -0.04 1.21 1.11 1nmcC1 ILE 106 HG23 0.02 -0.03 -0.03 -0.04 0.93 0.85 1nmcC1 ILE 106 HD13 0.02 0.01 -0.14 -0.04 0.88 0.73 1nmcC1 ARG 107 H 0.01 0.26 0.38 -0.55 8.46 8.56 1nmcC1 ARG 107 HA 0.02 -0.08 0.37 -0.75 4.34 3.90 1nmcC1 ARG 107 HB2 0.00 -0.03 0.08 -0.04 1.90 1.91 1nmcC1 ARG 107 HB3 0.01 0.02 -0.05 -0.04 1.80 1.73 1nmcC1 ARG 107 HG2 -0.02 0.02 -0.08 -0.04 1.67 1.54 1nmcC1 ARG 107 HG3 0.01 -0.09 -0.32 -0.04 1.67 1.23 1nmcC1 ARG 107 HD2 0.01 0.01 0.04 -0.04 3.22 3.24 1nmcC1 ARG 107 HD3 -0.01 0.02 0.00 -0.04 3.22 3.19 1nmcC1 ASP 108 H 0.04 0.08 0.18 -0.55 8.40 8.15 1nmcC1 ASP 108 HA 0.05 0.10 0.47 -0.75 4.63 4.49 1nmcC1 ASP 108 HB2 0.04 0.03 0.12 -0.04 2.71 2.86 1nmcC1 ASP 108 HB3 0.06 -0.05 0.17 -0.04 2.70 2.84 1nmcC1 TYR 109 H 0.09 0.16 -0.07 -0.55 8.29 7.93 1nmcC1 TYR 109 HA 0.00 0.17 0.17 -0.75 4.56 4.15 1nmcC1 TYR 109 HB2 0.00 0.20 -0.14 -0.04 3.06 3.09 1nmcC1 TYR 109 HB3 0.00 -0.04 -0.09 -0.04 2.98 2.81 1nmcC1 TYR 109 HD2 0.00 0.02 0.03 -0.04 7.15 7.16 1nmcC1 TYR 109 HE2 0.00 -0.00 0.00 -0.04 6.85 6.81