============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 21 rings ring int. center anis. iso. HIS 8 0.900 113.154 327.541 211.751 -99.200 -91.000 TRP 16 1.040 104.797 331.797 210.309 -99.200 -91.000 TRP6 16 1.020 104.241 331.071 208.131 -99.200 -91.000 PHE 18 1.000 114.315 335.627 208.151 -99.200 -91.000 PHE 21 1.000 108.044 343.271 207.458 -99.200 -91.000 TRP 36 1.040 106.001 350.569 186.094 -99.200 -91.000 TRP6 36 1.020 106.075 351.033 188.443 -99.200 -91.000 HIS 38 0.900 106.608 341.590 180.790 -99.200 -91.000 HIS 41 0.900 97.106 351.087 177.204 -99.200 -91.000 PHE 47 1.000 82.625 345.755 165.396 -99.200 -91.000 TYR 50 0.840 84.688 337.095 164.507 -99.200 -91.000 HIS 51 0.900 76.226 337.612 163.331 -99.200 -91.000 HIS 52 0.900 82.069 334.222 168.093 -99.200 -91.000 PHE 60 1.000 74.578 344.716 179.259 -99.200 -91.000 TRP 62 1.040 74.398 349.298 183.128 -99.200 -91.000 TRP6 62 1.020 74.172 347.000 183.671 -99.200 -91.000 HIS 67 0.900 77.496 352.497 175.730 -99.200 -91.000 PHE 69 1.000 78.110 348.385 186.757 -99.200 -91.000 PHE 70 1.000 83.728 347.454 186.427 -99.200 -91.000 HIS 71 0.900 81.749 351.022 176.235 -99.200 -91.000 TYR 82 0.840 86.853 349.086 168.718 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2occG1 ALA 1 HA 0.00 -0.06 0.12 -0.75 4.34 3.65 2occG1 ALA 1 HB3 0.00 -0.04 0.08 -0.04 1.41 1.42 2occG1 SER 2 H 0.00 0.12 0.05 -0.55 8.46 8.08 2occG1 SER 2 HA 0.00 0.15 0.56 -0.75 4.49 4.45 2occG1 SER 2 HB2 0.00 0.07 -0.03 -0.04 3.95 3.95 2occG1 SER 2 HB3 0.00 -0.02 0.03 -0.04 3.93 3.90 2occG1 ALA 3 H 0.00 0.33 0.20 -0.55 8.40 8.38 2occG1 ALA 3 HA -0.00 0.06 0.43 -0.75 4.34 4.08 2occG1 ALA 3 HB3 -0.00 0.04 -0.04 -0.04 1.41 1.37 2occG1 ALA 4 H -0.01 0.14 -0.01 -0.55 8.40 7.97 2occG1 ALA 4 HA -0.00 0.04 0.36 -0.75 4.34 3.98 2occG1 ALA 4 HB3 -0.00 0.08 0.15 -0.04 1.41 1.60 2occG1 LYS 5 H -0.01 0.19 -0.00 -0.55 8.42 8.04 2occG1 LYS 5 HA -0.01 0.19 0.81 -0.75 4.32 4.56 2occG1 LYS 5 HB2 -0.03 0.06 0.11 -0.04 1.87 1.97 2occG1 LYS 5 HB3 -0.03 0.02 0.01 -0.04 1.79 1.75 2occG1 LYS 5 HG2 -0.03 -0.06 -0.00 -0.04 1.46 1.32 2occG1 LYS 5 HG3 -0.03 0.01 0.01 -0.04 1.46 1.40 2occG1 LYS 5 HD2 -0.08 -0.03 -0.02 -0.04 1.69 1.52 2occG1 LYS 5 HD3 -0.07 0.08 -0.02 -0.04 1.68 1.62 2occG1 LYS 5 HE2 -0.06 -0.02 -0.00 -0.04 2.99 2.86 2occG1 LYS 5 HE3 -0.11 -0.02 -0.01 -0.04 2.99 2.81 2occG1 GLY 6 H -0.00 0.19 -0.19 -0.55 8.43 7.89 2occG1 GLY 6 HA2 0.00 0.00 0.32 -0.51 4.01 3.83 2occG1 GLY 6 HA3 0.01 0.04 0.49 -0.51 4.01 4.04 2occG1 ASP 7 H 0.02 0.16 0.24 -0.55 8.40 8.27 2occG1 ASP 7 HA 0.04 0.24 1.01 -0.75 4.63 5.16 2occG1 ASP 7 HB2 0.03 -0.00 -0.16 -0.04 2.71 2.53 2occG1 ASP 7 HB3 0.02 0.02 -0.01 -0.04 2.70 2.69 2occG1 HIS 8 H 0.17 0.06 0.09 -0.55 8.41 8.19 2occG1 HIS 8 HA -0.06 -0.06 0.47 -0.75 4.63 4.23 2occG1 HIS 8 HB2 0.00 0.23 0.06 -0.04 3.26 3.51 2occG1 HIS 8 HB3 -0.02 -0.03 0.21 -0.04 3.20 3.31 2occG1 HIS 8 HD2 -0.05 -0.05 0.04 -0.04 6.97 6.87 2occG1 HIS 8 HE1 -0.01 -0.01 0.04 -0.04 7.75 7.73 2occG1 GLY 9 H -0.14 0.11 0.01 -0.55 8.43 7.86 2occG1 GLY 9 HA2 -0.42 0.14 0.46 -0.51 4.01 3.67 2occG1 GLY 9 HA3 -0.17 0.06 0.31 -0.51 4.01 3.70 2occG1 GLY 10 H -0.40 0.23 -0.01 -0.55 8.43 7.71 2occG1 GLY 10 HA2 0.24 0.02 0.30 -0.51 4.01 4.06 2occG1 GLY 10 HA3 0.02 0.11 0.47 -0.51 4.01 4.10 2occG1 THR 11 H 0.48 0.11 0.08 -0.55 8.28 8.40 2occG1 THR 11 HA 0.29 -0.08 0.44 -0.75 4.39 4.27 2occG1 THR 11 HB 0.06 0.00 -0.05 -0.04 4.32 4.29 2occG1 THR 11 HG23 0.07 0.00 -0.03 -0.04 1.22 1.22 2occG1 GLY 12 H 0.21 0.09 0.03 -0.55 8.43 8.22 2occG1 GLY 12 HA2 0.09 0.07 0.44 -0.51 4.01 4.10 2occG1 GLY 12 HA3 0.07 0.21 0.75 -0.51 4.01 4.53 2occG1 ALA 13 H 0.10 0.25 0.17 -0.55 8.40 8.38 2occG1 ALA 13 HA 0.20 0.09 0.49 -0.75 4.34 4.37 2occG1 ALA 13 HB3 0.08 0.05 0.11 -0.04 1.41 1.61 2occG1 ARG 14 H 0.08 0.06 -0.27 -0.55 8.46 7.78 2occG1 ARG 14 HA 0.09 0.14 0.44 -0.75 4.34 4.25 2occG1 ARG 14 HB2 0.03 0.04 0.06 -0.04 1.90 1.99 2occG1 ARG 14 HB3 0.03 -0.02 0.05 -0.04 1.80 1.82 2occG1 ARG 14 HG2 -0.06 0.04 -0.13 -0.04 1.67 1.48 2occG1 ARG 14 HG3 -0.01 -0.03 -0.02 -0.04 1.67 1.57 2occG1 ARG 14 HD2 -0.03 0.03 -0.01 -0.04 3.22 3.17 2occG1 ARG 14 HD3 0.01 -0.01 0.01 -0.04 3.22 3.18 2occG1 THR 15 H 0.06 0.10 -0.30 -0.55 8.28 7.58 2occG1 THR 15 HA 0.05 0.13 0.45 -0.75 4.39 4.27 2occG1 THR 15 HB -0.18 0.03 -0.19 -0.04 4.32 3.93 2occG1 THR 15 HG23 -0.36 0.01 -0.23 -0.04 1.22 0.59 2occG1 TRP 16 H 0.20 0.43 -0.21 -0.55 7.97 7.84 2occG1 TRP 16 HA 0.02 0.07 0.38 -0.75 4.62 4.33 2occG1 TRP 16 HB2 -0.00 0.05 0.07 -0.04 3.23 3.31 2occG1 TRP 16 HB3 -0.02 0.03 0.02 -0.04 3.23 3.22 2occG1 TRP 16 HD1 -0.01 0.09 -0.11 -0.04 7.22 7.15 2occG1 TRP 16 HE1 -0.03 -0.29 -0.03 -0.04 10.20 9.81 2occG1 TRP 16 HE3 -0.03 -0.01 -0.00 -0.04 7.59 7.51 2occG1 TRP 16 HZ2 -0.03 -0.01 -0.08 -0.04 7.44 7.28 2occG1 TRP 16 HZ3 -0.03 0.04 -0.04 -0.04 7.13 7.06 2occG1 TRP 16 HH2 -0.02 0.08 -0.05 -0.04 7.19 7.15 2occG1 ARG 17 H 0.18 0.35 -0.37 -0.55 8.46 8.07 2occG1 ARG 17 HA 0.01 0.06 0.57 -0.75 4.34 4.23 2occG1 ARG 17 HB2 0.14 0.03 0.11 -0.04 1.90 2.13 2occG1 ARG 17 HB3 0.17 0.08 0.15 -0.04 1.80 2.15 2occG1 ARG 17 HG2 0.40 0.01 -0.18 -0.04 1.67 1.85 2occG1 ARG 17 HG3 0.21 -0.03 0.09 -0.04 1.67 1.89 2occG1 ARG 17 HD2 0.40 0.01 -0.01 -0.04 3.22 3.58 2occG1 ARG 17 HD3 0.19 -0.01 0.00 -0.04 3.22 3.36 2occG1 PHE 18 H 0.24 0.38 -0.28 -0.55 8.34 8.13 2occG1 PHE 18 HA 0.09 0.03 0.41 -0.75 4.62 4.40 2occG1 PHE 18 HB2 0.02 0.13 0.19 -0.04 3.15 3.45 2occG1 PHE 18 HB3 -0.06 0.23 0.23 -0.04 3.06 3.42 2occG1 PHE 18 HD2 0.01 0.00 0.04 -0.04 7.28 7.29 2occG1 PHE 18 HE2 0.00 0.03 0.01 -0.04 7.38 7.38 2occG1 PHE 18 HZ -0.00 0.00 0.00 -0.04 7.32 7.28 2occG1 LEU 19 H -0.01 0.53 -0.06 -0.55 8.37 8.29 2occG1 LEU 19 HA -0.23 0.09 0.51 -0.75 4.35 3.96 2occG1 LEU 19 HB2 -0.14 0.03 0.10 -0.04 1.64 1.58 2occG1 LEU 19 HB3 -0.13 -0.06 0.03 -0.04 1.64 1.44 2occG1 LEU 19 HG -0.28 0.16 0.04 -0.04 1.64 1.52 2occG1 LEU 19 HD13 -0.76 -0.04 -0.04 -0.04 0.93 0.06 2occG1 LEU 19 HD23 -0.23 0.05 0.03 -0.04 0.89 0.70 2occG1 THR 20 H -0.02 0.42 -0.37 -0.55 8.28 7.76 2occG1 THR 20 HA -0.07 -0.04 0.44 -0.75 4.39 3.97 2occG1 THR 20 HB -0.45 0.12 0.24 -0.04 4.32 4.19 2occG1 THR 20 HG23 -0.45 -0.02 -0.06 -0.04 1.22 0.65 2occG1 PHE 21 H -0.03 0.56 -0.09 -0.55 8.34 8.23 2occG1 PHE 21 HA 0.01 0.07 0.70 -0.75 4.62 4.65 2occG1 PHE 21 HB2 0.05 0.08 0.07 -0.04 3.15 3.31 2occG1 PHE 21 HB3 0.03 -0.01 0.06 -0.04 3.06 3.10 2occG1 PHE 21 HD2 0.05 0.04 0.00 -0.04 7.28 7.33 2occG1 PHE 21 HE2 0.04 -0.02 -0.01 -0.04 7.38 7.36 2occG1 PHE 21 HZ 0.04 -0.01 -0.00 -0.04 7.32 7.30 2occG1 GLY 22 H -0.04 0.40 -0.18 -0.55 8.43 8.07 2occG1 GLY 22 HA2 -0.04 0.14 0.81 -0.51 4.01 4.41 2occG1 GLY 22 HA3 -0.25 0.05 0.33 -0.51 4.01 3.63 2occG1 LEU 23 H -0.07 0.29 -0.14 -0.55 8.37 7.90 2occG1 LEU 23 HA -0.06 0.17 0.79 -0.75 4.35 4.49 2occG1 LEU 23 HB2 -0.12 0.03 -0.01 -0.04 1.64 1.51 2occG1 LEU 23 HB3 -0.09 0.02 0.22 -0.04 1.64 1.75 2occG1 LEU 23 HG -0.03 -0.00 -0.15 -0.04 1.64 1.42 2occG1 LEU 23 HD13 -0.04 -0.00 0.03 -0.04 0.93 0.87 2occG1 LEU 23 HD23 -0.06 -0.01 0.00 -0.04 0.89 0.78 2occG1 ALA 24 H -0.04 0.50 0.24 -0.55 8.40 8.56 2occG1 ALA 24 HA -0.00 -0.00 0.27 -0.75 4.34 3.85 2occG1 ALA 24 HB3 -0.01 0.02 0.18 -0.04 1.41 1.57 2occG1 LEU 25 H 0.01 0.71 0.17 -0.55 8.37 8.71 2occG1 LEU 25 HA 0.03 -0.01 0.49 -0.75 4.35 4.11 2occG1 LEU 25 HB2 0.13 0.11 0.17 -0.04 1.64 2.01 2occG1 LEU 25 HB3 0.10 -0.04 0.04 -0.04 1.64 1.70 2occG1 LEU 25 HG -0.01 0.13 0.08 -0.04 1.64 1.80 2occG1 LEU 25 HD13 0.20 -0.01 -0.01 -0.04 0.93 1.07 2occG1 LEU 25 HD23 0.03 -0.02 -0.01 -0.04 0.89 0.84 2occG1 PRO 26 HA 0.03 0.02 0.44 -0.51 4.44 4.42 2occG1 PRO 26 HB2 0.00 0.11 -0.07 -0.04 2.28 2.28 2occG1 PRO 26 HB3 0.01 -0.01 0.03 -0.04 2.02 2.01 2occG1 PRO 26 HG2 0.01 0.11 -0.21 -0.04 2.03 1.89 2occG1 PRO 26 HG3 0.04 0.02 -0.02 -0.04 2.03 2.03 2occG1 PRO 26 HD2 0.01 0.06 -0.78 -0.04 3.68 2.93 2occG1 PRO 26 HD3 0.06 0.12 -0.17 -0.04 3.65 3.62 2occG1 SER 27 H 0.01 0.59 -0.26 -0.55 8.46 8.25 2occG1 SER 27 HA 0.01 -0.01 0.47 -0.75 4.49 4.21 2occG1 SER 27 HB2 0.01 0.23 0.15 -0.04 3.95 4.29 2occG1 SER 27 HB3 0.01 -0.08 -0.05 -0.04 3.93 3.77 2occG1 VAL 28 H 0.02 0.46 -0.02 -0.55 8.24 8.15 2occG1 VAL 28 HA 0.02 0.00 0.47 -0.75 4.13 3.87 2occG1 VAL 28 HB 0.03 0.14 0.20 -0.04 2.12 2.45 2occG1 VAL 28 HG13 0.02 -0.02 -0.03 -0.04 0.97 0.90 2occG1 VAL 28 HG23 0.01 0.03 0.05 -0.04 0.95 1.00 2occG1 ALA 29 H 0.04 0.41 -0.37 -0.55 8.40 7.94 2occG1 ALA 29 HA 0.08 0.03 0.37 -0.75 4.34 4.06 2occG1 ALA 29 HB3 0.05 0.03 0.10 -0.04 1.41 1.55 2occG1 LEU 30 H 0.04 0.58 0.06 -0.55 8.37 8.51 2occG1 LEU 30 HA 0.05 0.01 0.47 -0.75 4.35 4.12 2occG1 LEU 30 HB2 0.02 0.07 0.20 -0.04 1.64 1.90 2occG1 LEU 30 HB3 0.03 -0.05 0.04 -0.04 1.64 1.62 2occG1 LEU 30 HG 0.02 0.22 0.10 -0.04 1.64 1.94 2occG1 LEU 30 HD13 0.01 -0.01 0.01 -0.04 0.93 0.90 2occG1 LEU 30 HD23 0.02 -0.02 0.01 -0.04 0.89 0.86 2occG1 CYS 31 H 0.03 0.69 -0.08 -0.55 8.50 8.60 2occG1 CYS 31 HA 0.02 -0.00 0.48 -0.75 4.58 4.32 2occG1 CYS 31 HB2 0.01 0.13 0.10 -0.04 2.97 3.17 2occG1 CYS 31 HB3 -0.00 -0.04 0.01 -0.04 2.97 2.89 2occG1 THR 32 H 0.07 0.39 -0.41 -0.55 8.28 7.78 2occG1 THR 32 HA 0.04 0.01 0.48 -0.75 4.39 4.16 2occG1 THR 32 HB 0.14 0.12 0.18 -0.04 4.32 4.72 2occG1 THR 32 HG23 0.14 -0.03 -0.05 -0.04 1.22 1.25 2occG1 LEU 33 H 0.14 0.45 -0.17 -0.55 8.37 8.24 2occG1 LEU 33 HA 0.30 0.01 0.39 -0.75 4.35 4.29 2occG1 LEU 33 HB2 0.09 0.09 0.21 -0.04 1.64 1.99 2occG1 LEU 33 HB3 0.09 0.08 0.21 -0.04 1.64 1.98 2occG1 LEU 33 HG 0.03 -0.03 -0.02 -0.04 1.64 1.58 2occG1 LEU 33 HD13 -0.02 -0.01 0.01 -0.04 0.93 0.86 2occG1 LEU 33 HD23 0.02 -0.01 0.01 -0.04 0.89 0.86 2occG1 ASN 34 H 0.10 0.67 0.04 -0.55 8.53 8.80 2occG1 ASN 34 HA 0.16 0.01 0.34 -0.75 4.76 4.52 2occG1 ASN 34 HB2 0.05 0.01 0.13 -0.04 2.88 3.02 2occG1 ASN 34 HB3 0.01 0.08 0.18 -0.04 2.79 3.02 2occG1 ASN 34 HD21 -0.28 -0.03 -0.07 -0.04 7.03 6.61 2occG1 ASN 34 HD22 -0.10 0.02 -0.04 -0.04 7.74 7.57 2occG1 SER 35 H 0.07 0.63 -0.22 -0.55 8.46 8.39 2occG1 SER 35 HA 0.01 -0.05 0.24 -0.75 4.49 3.93 2occG1 SER 35 HB2 -0.02 0.06 0.14 -0.04 3.95 4.08 2occG1 SER 35 HB3 -0.03 0.08 0.06 -0.04 3.93 4.01 2occG1 TRP 36 H 0.33 0.45 -0.88 -0.55 7.97 7.32 2occG1 TRP 36 HA 0.02 0.12 0.71 -0.75 4.62 4.72 2occG1 TRP 36 HB2 0.02 0.23 0.20 -0.04 3.23 3.64 2occG1 TRP 36 HB3 0.02 -0.03 0.02 -0.04 3.23 3.21 2occG1 TRP 36 HD1 0.01 -0.01 0.08 -0.04 7.22 7.26 2occG1 TRP 36 HE1 -0.00 -0.04 0.02 -0.04 10.20 10.14 2occG1 TRP 36 HE3 0.01 0.16 -0.13 -0.04 7.59 7.59 2occG1 TRP 36 HZ2 -0.00 -0.03 -0.00 -0.04 7.44 7.36 2occG1 TRP 36 HZ3 0.00 -0.04 -0.06 -0.04 7.13 7.00 2occG1 TRP 36 HH2 0.00 -0.04 -0.02 -0.04 7.19 7.09 2occG1 LEU 37 H 0.29 0.45 0.04 -0.55 8.37 8.61 2occG1 LEU 37 HA 0.12 0.10 0.66 -0.75 4.35 4.47 2occG1 LEU 37 HB2 0.16 0.04 0.20 -0.04 1.64 2.01 2occG1 LEU 37 HB3 0.03 -0.05 0.20 -0.04 1.64 1.78 2occG1 LEU 37 HG 0.01 -0.05 0.02 -0.04 1.64 1.57 2occG1 LEU 37 HD13 0.01 -0.02 -0.17 -0.04 0.93 0.71 2occG1 LEU 37 HD23 0.06 0.07 -0.07 -0.04 0.89 0.91 2occG1 HIS 38 H 0.20 0.26 -0.71 -0.55 8.41 7.62 2occG1 HIS 38 HA 0.05 0.06 0.51 -0.75 4.63 4.49 2occG1 HIS 38 HB2 0.05 0.01 -0.16 -0.04 3.26 3.12 2occG1 HIS 38 HB3 0.04 -0.05 -0.16 -0.04 3.20 2.98 2occG1 HIS 38 HD2 0.03 -0.06 -0.00 -0.04 6.97 6.89 2occG1 HIS 38 HE1 0.03 -0.08 0.02 -0.04 7.75 7.67 2occG1 SER 39 H 0.17 0.33 -0.14 -0.55 8.46 8.28 2occG1 SER 39 HA 0.08 0.03 0.60 -0.75 4.49 4.45 2occG1 SER 39 HB2 0.02 0.33 0.27 -0.04 3.95 4.53 2occG1 SER 39 HB3 -0.03 -0.00 0.24 -0.04 3.93 4.10 2occG1 GLY 40 H 0.09 0.44 -0.07 -0.55 8.43 8.35 2occG1 GLY 40 HA2 0.06 0.17 0.77 -0.51 4.01 4.50 2occG1 GLY 40 HA3 0.08 -0.01 0.30 -0.51 4.01 3.87 2occG1 HIS 41 H 0.12 0.14 0.15 -0.55 8.41 8.28 2occG1 HIS 41 HA 0.02 0.01 0.22 -0.75 4.63 4.13 2occG1 HIS 41 HB2 0.02 0.31 -0.01 -0.04 3.26 3.54 2occG1 HIS 41 HB3 0.01 -0.04 -0.15 -0.04 3.20 2.97 2occG1 HIS 41 HD2 0.01 -0.03 0.02 -0.04 6.97 6.92 2occG1 HIS 41 HE1 -0.00 -0.04 0.02 -0.04 7.75 7.69 2occG1 ARG 42 H 0.00 0.19 0.11 -0.55 8.46 8.21 2occG1 ARG 42 HA 0.01 0.17 0.93 -0.75 4.34 4.70 2occG1 ARG 42 HB2 0.01 0.11 -0.05 -0.04 1.90 1.92 2occG1 ARG 42 HB3 0.05 0.01 -0.05 -0.04 1.80 1.77 2occG1 ARG 42 HG2 0.13 -0.04 0.02 -0.04 1.67 1.74 2occG1 ARG 42 HG3 -0.03 -0.01 0.08 -0.04 1.67 1.67 2occG1 ARG 42 HD2 0.05 -0.02 -0.02 -0.04 3.22 3.20 2occG1 ARG 42 HD3 0.02 0.04 -0.06 -0.04 3.22 3.19 2occG1 GLU 43 H -0.02 0.13 0.14 -0.55 8.60 8.31 2occG1 GLU 43 HA -0.10 0.06 0.63 -0.75 4.29 4.13 2occG1 GLU 43 HB2 -0.03 -0.03 0.12 -0.04 2.09 2.12 2occG1 GLU 43 HB3 -0.02 0.02 0.07 -0.04 1.99 2.02 2occG1 GLU 43 HG2 -0.03 -0.01 0.01 -0.04 2.34 2.26 2occG1 GLU 43 HG3 -0.06 0.04 0.05 -0.04 2.34 2.33 2occG1 ARG 44 H -0.11 0.09 0.17 -0.55 8.46 8.05 2occG1 ARG 44 HA -0.02 0.07 0.39 -0.75 4.34 4.03 2occG1 ARG 44 HB2 -0.09 0.07 0.17 -0.04 1.90 2.01 2occG1 ARG 44 HB3 -0.14 0.10 0.26 -0.04 1.80 1.97 2occG1 ARG 44 HG2 -0.19 -0.14 0.12 -0.04 1.67 1.42 2occG1 ARG 44 HG3 -0.31 0.02 -0.08 -0.04 1.67 1.27 2occG1 ARG 44 HD2 -0.68 0.15 0.11 -0.04 3.22 2.76 2occG1 ARG 44 HD3 -0.29 -0.02 0.15 -0.04 3.22 3.03 2occG1 PRO 45 HA 0.07 0.00 0.48 -0.51 4.44 4.49 2occG1 PRO 45 HB2 0.16 0.04 0.01 -0.04 2.28 2.45 2occG1 PRO 45 HB3 0.09 -0.02 0.12 -0.04 2.02 2.18 2occG1 PRO 45 HG2 0.09 0.03 0.11 -0.04 2.03 2.21 2occG1 PRO 45 HG3 0.06 0.03 0.11 -0.04 2.03 2.19 2occG1 PRO 45 HD2 0.16 0.16 0.23 -0.04 3.68 4.20 2occG1 PRO 45 HD3 0.05 0.09 0.22 -0.04 3.65 3.97 2occG1 ALA 46 H 0.09 0.05 0.16 -0.55 8.40 8.16 2occG1 ALA 46 HA 0.16 0.08 0.48 -0.75 4.34 4.31 2occG1 ALA 46 HB3 0.07 0.00 0.08 -0.04 1.41 1.52 2occG1 PHE 47 H 0.35 0.10 0.16 -0.55 8.34 8.40 2occG1 PHE 47 HA 0.02 0.13 0.67 -0.75 4.62 4.69 2occG1 PHE 47 HB2 0.01 0.00 0.10 -0.04 3.15 3.23 2occG1 PHE 47 HB3 0.07 -0.02 0.18 -0.04 3.06 3.25 2occG1 PHE 47 HD2 -0.14 0.01 -0.09 -0.04 7.28 7.03 2occG1 PHE 47 HE2 -0.11 0.08 -0.20 -0.04 7.38 7.11 2occG1 PHE 47 HZ -0.11 0.40 -0.22 -0.04 7.32 7.35 2occG1 ILE 48 H -0.42 0.31 0.20 -0.55 8.25 7.79 2occG1 ILE 48 HA -0.47 0.19 0.78 -0.75 4.18 3.93 2occG1 ILE 48 HB -0.57 -0.04 0.12 -0.04 1.89 1.36 2occG1 ILE 48 HG12 -0.19 0.06 -0.14 -0.04 1.49 1.18 2occG1 ILE 48 HG13 -0.11 0.05 -0.42 -0.04 1.21 0.69 2occG1 ILE 48 HG23 -0.84 -0.01 -0.13 -0.04 0.93 -0.10 2occG1 ILE 48 HD13 -0.03 -0.01 -0.04 -0.04 0.88 0.76 2occG1 PRO 49 HA -0.62 0.17 0.39 -0.51 4.44 3.87 2occG1 PRO 49 HB2 -0.27 -0.03 0.18 -0.04 2.28 2.11 2occG1 PRO 49 HB3 -0.18 0.15 0.11 -0.04 2.02 2.06 2occG1 PRO 49 HG2 -0.13 0.02 0.04 -0.04 2.03 1.92 2occG1 PRO 49 HG3 -0.26 0.06 -0.04 -0.04 2.03 1.75 2occG1 PRO 49 HD2 -0.36 0.07 0.07 -0.04 3.68 3.42 2occG1 PRO 49 HD3 -0.42 0.18 0.16 -0.04 3.65 3.53 2occG1 TYR 50 H -0.33 0.60 0.09 -0.55 8.29 8.10 2occG1 TYR 50 HA -0.15 -0.00 0.38 -0.75 4.56 4.04 2occG1 TYR 50 HB2 -0.37 0.06 0.12 -0.04 3.06 2.82 2occG1 TYR 50 HB3 -0.52 -0.14 0.03 -0.04 2.98 2.31 2occG1 TYR 50 HD2 -0.04 0.02 0.05 -0.04 7.15 7.15 2occG1 TYR 50 HE2 0.01 0.01 0.00 -0.04 6.85 6.83 2occG1 HIS 51 H 0.22 0.08 0.20 -0.55 8.41 8.36 2occG1 HIS 51 HA 0.02 0.28 0.66 -0.75 4.63 4.84 2occG1 HIS 51 HB2 0.10 -0.07 0.11 -0.04 3.26 3.37 2occG1 HIS 51 HB3 0.05 0.01 0.10 -0.04 3.20 3.31 2occG1 HIS 51 HD2 0.05 -0.08 0.07 -0.04 6.97 6.96 2occG1 HIS 51 HE1 -0.00 -0.02 0.01 -0.04 7.75 7.69 2occG1 HIS 52 H 0.12 0.00 -0.13 -0.55 8.41 7.86 2occG1 HIS 52 HA 0.04 0.17 0.67 -0.75 4.63 4.76 2occG1 HIS 52 HB2 0.00 0.02 0.14 -0.04 3.26 3.38 2occG1 HIS 52 HB3 0.03 -0.02 0.05 -0.04 3.20 3.22 2occG1 HIS 52 HD2 -0.07 0.01 -0.08 -0.04 6.97 6.79 2occG1 HIS 52 HE1 -0.65 0.01 -0.00 -0.04 7.75 7.06 2occG1 LEU 53 H -0.15 0.32 -0.57 -0.55 8.37 7.42 2occG1 LEU 53 HA -0.04 0.13 0.77 -0.75 4.35 4.45 2occG1 LEU 53 HB2 -0.14 0.13 -0.06 -0.04 1.64 1.54 2occG1 LEU 53 HB3 -0.05 -0.06 0.10 -0.04 1.64 1.58 2occG1 LEU 53 HG -0.76 -0.14 -0.26 -0.04 1.64 0.43 2occG1 LEU 53 HD13 -0.08 0.01 0.01 -0.04 0.93 0.83 2occG1 LEU 53 HD23 -0.04 0.07 -0.05 -0.04 0.89 0.82 2occG1 ARG 54 H 0.02 0.10 0.08 -0.55 8.46 8.10 2occG1 ARG 54 HA 0.06 0.00 0.29 -0.75 4.34 3.94 2occG1 ARG 54 HB2 0.02 0.10 -0.31 -0.04 1.90 1.67 2occG1 ARG 54 HB3 0.02 -0.03 0.14 -0.04 1.80 1.90 2occG1 ARG 54 HG2 0.07 0.06 -0.53 -0.04 1.67 1.23 2occG1 ARG 54 HG3 0.05 0.02 -0.07 -0.04 1.67 1.63 2occG1 ARG 54 HD2 0.06 0.10 -0.05 -0.04 3.22 3.29 2occG1 ARG 54 HD3 0.04 -0.14 0.02 -0.04 3.22 3.11 2occG1 ILE 55 H 0.03 -0.05 -0.30 -0.55 8.25 7.39 2occG1 ILE 55 HA 0.00 0.15 0.34 -0.75 4.18 3.92 2occG1 ILE 55 HB 0.02 -0.06 -0.00 -0.04 1.89 1.81 2occG1 ILE 55 HG12 0.03 -0.05 -0.33 -0.04 1.49 1.10 2occG1 ILE 55 HG13 0.04 -0.03 -0.08 -0.04 1.21 1.10 2occG1 ILE 55 HG23 -0.01 -0.03 -0.12 -0.04 0.93 0.73 2occG1 ILE 55 HD13 0.04 0.03 -0.07 -0.04 0.88 0.84 2occG1 ARG 56 H -0.04 0.17 0.01 -0.55 8.46 8.05 2occG1 ARG 56 HA -0.20 0.12 0.65 -0.75 4.34 4.15 2occG1 ARG 56 HB2 -0.06 0.09 -0.02 -0.04 1.90 1.87 2occG1 ARG 56 HB3 -0.09 -0.02 0.16 -0.04 1.80 1.81 2occG1 ARG 56 HG2 -0.08 -0.03 0.01 -0.04 1.67 1.53 2occG1 ARG 56 HG3 -0.18 -0.01 0.01 -0.04 1.67 1.45 2occG1 ARG 56 HD2 -0.22 -0.02 0.12 -0.04 3.22 3.06 2occG1 ARG 56 HD3 -0.05 0.12 -0.58 -0.04 3.22 2.68 2occG1 THR 57 H -0.12 0.14 0.02 -0.55 8.28 7.77 2occG1 THR 57 HA -0.06 0.16 0.69 -0.75 4.39 4.43 2occG1 THR 57 HB -0.04 0.01 0.08 -0.04 4.32 4.33 2occG1 THR 57 HG23 -0.03 -0.01 -0.02 -0.04 1.22 1.12 2occG1 LYS 58 H -0.20 0.20 -0.08 -0.55 8.42 7.78 2occG1 LYS 58 HA -0.11 0.16 0.49 -0.75 4.32 4.11 2occG1 LYS 58 HB2 -0.08 0.07 -0.09 -0.04 1.87 1.73 2occG1 LYS 58 HB3 -0.13 -0.11 -0.05 -0.04 1.79 1.46 2occG1 LYS 58 HG2 -0.11 0.12 -0.18 -0.04 1.46 1.24 2occG1 LYS 58 HG3 -0.09 0.04 0.07 -0.04 1.46 1.44 2occG1 LYS 58 HD2 -0.04 -0.00 0.00 -0.04 1.69 1.61 2occG1 LYS 58 HD3 -0.04 -0.07 -0.05 -0.04 1.68 1.48 2occG1 LYS 58 HE2 -0.03 0.03 -0.01 -0.04 2.99 2.93 2occG1 LYS 58 HE3 -0.01 -0.05 -0.01 -0.04 2.99 2.87 2occG1 PRO 59 HA -0.31 0.16 0.67 -0.51 4.44 4.44 2occG1 PRO 59 HB2 -0.12 0.06 -0.02 -0.04 2.28 2.15 2occG1 PRO 59 HB3 -0.12 0.06 0.12 -0.04 2.02 2.04 2occG1 PRO 59 HG2 -0.09 -0.01 0.06 -0.04 2.03 1.95 2occG1 PRO 59 HG3 -0.08 0.03 0.04 -0.04 2.03 1.98 2occG1 PRO 59 HD2 -0.10 0.08 0.18 -0.04 3.68 3.81 2occG1 PRO 59 HD3 -0.11 0.16 0.01 -0.04 3.65 3.67 2occG1 PHE 60 H -0.37 0.33 0.19 -0.55 8.34 7.94 2occG1 PHE 60 HA -0.52 0.03 0.41 -0.75 4.62 3.78 2occG1 PHE 60 HB2 -0.86 -0.08 0.01 -0.04 3.15 2.18 2occG1 PHE 60 HB3 -2.47 -0.04 -0.00 -0.04 3.06 0.50 2occG1 PHE 60 HD2 -0.32 -0.04 -0.22 -0.04 7.28 6.66 2occG1 PHE 60 HE2 0.05 0.02 -0.12 -0.04 7.38 7.29 2occG1 PHE 60 HZ 0.07 0.01 -0.04 -0.04 7.32 7.32 2occG1 SER 61 H -0.20 0.10 0.13 -0.55 8.46 7.95 2occG1 SER 61 HA -0.01 0.17 0.38 -0.75 4.49 4.27 2occG1 SER 61 HB2 0.19 -0.00 0.21 -0.04 3.95 4.30 2occG1 SER 61 HB3 0.10 0.05 0.12 -0.04 3.93 4.15 2occG1 TRP 62 H -0.46 0.33 -0.70 -0.55 7.97 6.60 2occG1 TRP 62 HA 0.04 0.15 0.69 -0.75 4.62 4.75 2occG1 TRP 62 HB2 -0.02 -0.02 0.03 -0.04 3.23 3.18 2occG1 TRP 62 HB3 0.08 0.10 -0.23 -0.04 3.23 3.14 2occG1 TRP 62 HD1 -0.12 -0.02 -0.28 -0.04 7.22 6.77 2occG1 TRP 62 HE1 -0.19 0.18 -0.24 -0.04 10.20 9.91 2occG1 TRP 62 HE3 0.16 0.07 -0.25 -0.04 7.59 7.53 2occG1 TRP 62 HZ2 -0.37 -0.20 0.06 -0.04 7.44 6.89 2occG1 TRP 62 HZ3 0.18 0.04 -0.01 -0.04 7.13 7.30 2occG1 TRP 62 HH2 0.13 0.02 0.01 -0.04 7.19 7.31 2occG1 GLY 63 H 0.18 0.15 0.14 -0.55 8.43 8.35 2occG1 GLY 63 HA2 0.05 0.07 0.36 -0.51 4.01 3.99 2occG1 GLY 63 HA3 0.09 0.01 0.49 -0.51 4.01 4.09 2occG1 ASP 64 H 0.02 0.10 0.21 -0.55 8.40 8.19 2occG1 ASP 64 HA 0.00 0.21 0.65 -0.75 4.63 4.73 2occG1 ASP 64 HB2 0.02 0.06 0.17 -0.04 2.71 2.92 2occG1 ASP 64 HB3 0.02 0.00 0.09 -0.04 2.70 2.77 2occG1 GLY 65 H -0.08 0.43 -0.24 -0.55 8.43 7.99 2occG1 GLY 65 HA2 -0.19 0.17 0.35 -0.51 4.01 3.82 2occG1 GLY 65 HA3 -0.10 0.10 0.26 -0.51 4.01 3.77 2occG1 ASN 66 H 0.05 -0.06 -0.27 -0.55 8.53 7.70 2occG1 ASN 66 HA 0.01 0.21 0.86 -0.75 4.76 5.09 2occG1 ASN 66 HB2 -0.05 0.11 -0.13 -0.04 2.88 2.77 2occG1 ASN 66 HB3 -0.10 -0.04 -0.03 -0.04 2.79 2.57 2occG1 ASN 66 HD21 -0.12 -0.04 0.07 -0.04 7.03 6.89 2occG1 ASN 66 HD22 -0.18 -0.01 0.01 -0.04 7.74 7.52 2occG1 HIS 67 H 0.09 0.02 0.04 -0.55 8.41 8.02 2occG1 HIS 67 HA -0.17 0.22 0.98 -0.75 4.63 4.92 2occG1 HIS 67 HB2 -0.06 -0.11 0.11 -0.04 3.26 3.17 2occG1 HIS 67 HB3 -0.13 0.13 -0.01 -0.04 3.20 3.15 2occG1 HIS 67 HD2 -1.53 0.02 -0.04 -0.04 6.97 5.38 2occG1 HIS 67 HE1 -0.08 0.03 -0.04 -0.04 7.75 7.61 2occG1 THR 68 H 0.06 0.17 0.08 -0.55 8.28 8.04 2occG1 THR 68 HA -0.58 0.08 0.42 -0.75 4.39 3.56 2occG1 THR 68 HB 0.11 -0.05 0.05 -0.04 4.32 4.39 2occG1 THR 68 HG23 0.15 0.04 0.01 -0.04 1.22 1.38 2occG1 PHE 69 H 0.38 0.12 0.11 -0.55 8.34 8.39 2occG1 PHE 69 HA -0.08 0.10 0.33 -0.75 4.62 4.22 2occG1 PHE 69 HB2 -0.15 -0.01 0.14 -0.04 3.15 3.08 2occG1 PHE 69 HB3 0.06 0.00 0.01 -0.04 3.06 3.10 2occG1 PHE 69 HD2 -1.62 -0.00 -0.10 -0.04 7.28 5.51 2occG1 PHE 69 HE2 -0.73 0.00 -0.02 -0.04 7.38 6.59 2occG1 PHE 69 HZ -0.39 0.00 -0.01 -0.04 7.32 6.89 2occG1 PHE 70 H 0.44 0.06 -0.26 -0.55 8.34 8.02 2occG1 PHE 70 HA 0.03 0.26 0.88 -0.75 4.62 5.03 2occG1 PHE 70 HB2 0.08 -0.04 0.08 -0.04 3.15 3.23 2occG1 PHE 70 HB3 0.05 0.03 0.14 -0.04 3.06 3.24 2occG1 PHE 70 HD2 0.11 -0.04 -0.06 -0.04 7.28 7.24 2occG1 PHE 70 HE2 0.01 -0.00 -0.04 -0.04 7.38 7.31 2occG1 PHE 70 HZ 0.03 -0.00 -0.03 -0.04 7.32 7.28 2occG1 HIS 71 H 0.20 0.39 -0.46 -0.55 8.41 7.99 2occG1 HIS 71 HA 0.13 -0.03 0.43 -0.75 4.63 4.41 2occG1 HIS 71 HB2 0.16 0.06 0.04 -0.04 3.26 3.48 2occG1 HIS 71 HB3 0.10 0.01 0.06 -0.04 3.20 3.33 2occG1 HIS 71 HD2 0.09 -0.05 -0.04 -0.04 6.97 6.93 2occG1 HIS 71 HE1 0.18 -0.06 -0.05 -0.04 7.75 7.77 2occG1 ASN 72 H -0.18 0.17 0.16 -0.55 8.53 8.13 2occG1 ASN 72 HA -0.07 0.23 0.83 -0.75 4.76 5.00 2occG1 ASN 72 HB2 0.02 0.13 0.02 -0.04 2.88 3.01 2occG1 ASN 72 HB3 -0.02 -0.04 0.20 -0.04 2.79 2.89 2occG1 ASN 72 HD21 0.05 0.03 -0.01 -0.04 7.03 7.06 2occG1 ASN 72 HD22 0.04 0.06 0.01 -0.04 7.74 7.80 2occG1 PRO 73 HA -0.04 0.12 0.32 -0.51 4.44 4.33 2occG1 PRO 73 HB2 0.02 0.04 0.05 -0.04 2.28 2.35 2occG1 PRO 73 HB3 0.10 0.01 0.08 -0.04 2.02 2.15 2occG1 PRO 73 HG2 0.05 0.06 0.06 -0.04 2.03 2.16 2occG1 PRO 73 HG3 0.14 0.05 0.03 -0.04 2.03 2.21 2occG1 PRO 73 HD2 -0.02 0.07 0.16 -0.04 3.68 3.84 2occG1 PRO 73 HD3 -0.05 0.36 0.18 -0.04 3.65 4.10 2occG1 ARG 74 H -0.02 0.06 -0.37 -0.55 8.46 7.58 2occG1 ARG 74 HA -0.04 0.08 0.30 -0.75 4.34 3.92 2occG1 ARG 74 HB2 -0.01 -0.04 0.07 -0.04 1.90 1.88 2occG1 ARG 74 HB3 -0.02 0.02 -0.01 -0.04 1.80 1.75 2occG1 ARG 74 HG2 -0.10 0.02 0.07 -0.04 1.67 1.63 2occG1 ARG 74 HG3 -0.05 -0.01 0.05 -0.04 1.67 1.62 2occG1 ARG 74 HD2 -0.08 0.01 0.02 -0.04 3.22 3.13 2occG1 ARG 74 HD3 0.01 -0.02 0.01 -0.04 3.22 3.18 2occG1 VAL 75 H 0.01 0.31 -0.10 -0.55 8.24 7.91 2occG1 VAL 75 HA 0.10 0.25 1.11 -0.75 4.13 4.84 2occG1 VAL 75 HB 0.07 -0.00 0.10 -0.04 2.12 2.25 2occG1 VAL 75 HG13 -0.01 -0.02 -0.12 -0.04 0.97 0.78 2occG1 VAL 75 HG23 0.03 -0.03 -0.03 -0.04 0.95 0.88 2occG1 ASN 76 H 0.04 0.49 0.08 -0.55 8.53 8.59 2occG1 ASN 76 HA 0.08 0.27 1.09 -0.75 4.76 5.45 2occG1 ASN 76 HB2 -0.12 -0.12 0.09 -0.04 2.88 2.69 2occG1 ASN 76 HB3 0.12 0.06 0.01 -0.04 2.79 2.94 2occG1 ASN 76 HD21 0.06 -0.02 -0.08 -0.04 7.03 6.95 2occG1 ASN 76 HD22 0.07 0.15 -0.03 -0.04 7.74 7.90 2occG1 PRO 77 HA -0.40 -0.04 0.32 -0.51 4.44 3.81 2occG1 PRO 77 HB2 -0.67 0.12 -0.12 -0.04 2.28 1.57 2occG1 PRO 77 HB3 -1.61 -0.05 -0.04 -0.04 2.02 0.27 2occG1 PRO 77 HG2 -0.00 0.03 -0.00 -0.04 2.03 2.01 2occG1 PRO 77 HG3 0.00 0.03 -0.01 -0.04 2.03 2.02 2occG1 PRO 77 HD2 0.01 0.09 0.25 -0.04 3.68 3.99 2occG1 PRO 77 HD3 -0.14 0.22 -0.07 -0.04 3.65 3.62 2occG1 LEU 78 H -0.25 0.38 -0.03 -0.55 8.37 7.93 2occG1 LEU 78 HA -0.11 0.16 0.64 -0.75 4.35 4.29 2occG1 LEU 78 HB2 -0.18 0.17 0.08 -0.04 1.64 1.68 2occG1 LEU 78 HB3 -0.16 -0.07 0.12 -0.04 1.64 1.50 2occG1 LEU 78 HG -0.40 0.11 0.07 -0.04 1.64 1.38 2occG1 LEU 78 HD13 -0.37 -0.01 -0.09 -0.04 0.93 0.42 2occG1 LEU 78 HD23 -0.25 -0.02 -0.02 -0.04 0.89 0.57 2occG1 PRO 79 HA 0.07 0.12 0.40 -0.51 4.44 4.52 2occG1 PRO 79 HB2 -0.02 -0.03 0.01 -0.04 2.28 2.21 2occG1 PRO 79 HB3 0.00 0.12 0.12 -0.04 2.02 2.22 2occG1 PRO 79 HG2 -0.04 0.02 0.08 -0.04 2.03 2.05 2occG1 PRO 79 HG3 -0.01 0.14 0.08 -0.04 2.03 2.20 2occG1 PRO 79 HD2 -0.09 0.05 0.19 -0.04 3.68 3.78 2occG1 PRO 79 HD3 -0.09 0.16 0.24 -0.04 3.65 3.92 2occG1 THR 80 H -0.10 0.06 -0.44 -0.55 8.28 7.26 2occG1 THR 80 HA 0.05 0.19 0.74 -0.75 4.39 4.62 2occG1 THR 80 HB -0.05 -0.00 0.15 -0.04 4.32 4.38 2occG1 THR 80 HG23 -0.02 -0.01 -0.07 -0.04 1.22 1.09 2occG1 GLY 81 H -0.77 0.43 -0.47 -0.55 8.43 7.08 2occG1 GLY 81 HA2 -2.86 -0.01 0.25 -0.51 4.01 0.88 2occG1 GLY 81 HA3 -0.79 0.20 0.68 -0.51 4.01 3.58 2occG1 TYR 82 H -0.37 0.10 0.12 -0.55 8.29 7.59 2occG1 TYR 82 HA -0.12 0.02 0.45 -0.75 4.56 4.16 2occG1 TYR 82 HB2 -0.09 -0.00 0.10 -0.04 3.06 3.03 2occG1 TYR 82 HB3 -0.05 -0.08 0.04 -0.04 2.98 2.85 2occG1 TYR 82 HD2 -0.02 0.03 -0.04 -0.04 7.15 7.07 2occG1 TYR 82 HE2 0.07 -0.03 -0.28 -0.04 6.85 6.56 2occG1 GLU 83 H 0.14 0.19 0.18 -0.55 8.60 8.56 2occG1 GLU 83 HA 0.03 0.15 0.46 -0.75 4.29 4.18 2occG1 GLU 83 HB2 0.15 -0.02 0.09 -0.04 2.09 2.27 2occG1 GLU 83 HB3 0.10 0.01 0.00 -0.04 1.99 2.06 2occG1 GLU 83 HG2 0.08 0.04 0.04 -0.04 2.34 2.45 2occG1 GLU 83 HG3 0.19 0.03 0.08 -0.04 2.34 2.59 2occG1 LYS 84 H 0.09 0.05 -0.24 -0.55 8.42 7.76 2occG1 LYS 84 HA 0.02 0.23 0.32 -0.75 4.32 4.14 2occG1 LYS 84 HB2 0.03 -0.04 -0.08 -0.04 1.87 1.73 2occG1 LYS 84 HB3 0.01 0.01 0.03 -0.04 1.79 1.79 2occG1 LYS 84 HG2 0.02 0.09 0.10 -0.04 1.46 1.62 2occG1 LYS 84 HG3 0.04 -0.01 -0.31 -0.04 1.46 1.14 2occG1 LYS 84 HD2 0.02 -0.04 -0.05 -0.04 1.69 1.58 2occG1 LYS 84 HD3 0.01 -0.01 -0.01 -0.04 1.68 1.63 2occG1 LYS 84 HE2 0.01 0.03 0.00 -0.04 2.99 2.99 2occG1 LYS 84 HE3 0.02 -0.01 -0.03 -0.04 2.99 2.93