============================================================================= 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 0.900 112.550 329.027 208.288 -99.200 -91.000 TRP 16 1.040 104.823 331.747 210.371 -99.200 -91.000 TRP6 16 1.020 104.288 330.932 208.231 -99.200 -91.000 PHE 18 1.000 114.248 335.515 208.011 -99.200 -91.000 PHE 21 1.000 108.080 343.365 207.431 -99.200 -91.000 TRP 36 1.040 106.733 350.869 186.004 -99.200 -91.000 TRP6 36 1.020 109.063 351.161 186.332 -99.200 -91.000 HIS 38 0.900 107.501 341.976 181.080 -99.200 -91.000 HIS 41 0.900 97.480 351.517 176.719 -99.200 -91.000 PHE 47 1.000 82.930 345.777 165.296 -99.200 -91.000 TYR 50 0.840 84.797 336.990 164.291 -99.200 -91.000 HIS 51 0.900 76.499 337.447 163.037 -99.200 -91.000 HIS 52 0.900 82.302 334.199 168.037 -99.200 -91.000 PHE 60 1.000 74.713 344.759 178.989 -99.200 -91.000 TRP 62 1.040 74.483 349.177 182.928 -99.200 -91.000 TRP6 62 1.020 74.076 346.947 183.600 -99.200 -91.000 HIS 67 0.900 77.724 352.475 175.638 -99.200 -91.000 PHE 69 1.000 78.077 348.144 186.460 -99.200 -91.000 PHE 70 1.000 83.922 347.428 186.430 -99.200 -91.000 HIS 71 0.900 81.938 350.736 176.253 -99.200 -91.000 TYR 82 0.840 87.170 349.000 168.770 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1occG1 ALA 1 HA 0.01 -0.13 0.23 -0.75 4.34 3.69 1occG1 ALA 1 HB3 0.01 -0.00 0.05 -0.04 1.41 1.42 1occG1 SER 2 H 0.01 0.03 0.06 -0.55 8.46 8.00 1occG1 SER 2 HA 0.00 0.16 0.44 -0.75 4.49 4.34 1occG1 SER 2 HB2 0.01 0.05 0.08 -0.04 3.95 4.04 1occG1 SER 2 HB3 0.01 0.02 0.03 -0.04 3.93 3.95 1occG1 ALA 3 H 0.00 -0.04 0.21 -0.55 8.40 8.02 1occG1 ALA 3 HA 0.00 0.19 0.74 -0.75 4.34 4.52 1occG1 ALA 3 HB3 -0.00 0.02 0.04 -0.04 1.41 1.43 1occG1 ALA 4 H -0.01 0.14 0.26 -0.55 8.40 8.25 1occG1 ALA 4 HA -0.01 0.03 0.25 -0.75 4.34 3.86 1occG1 ALA 4 HB3 -0.02 0.04 0.20 -0.04 1.41 1.60 1occG1 LYS 5 H -0.04 0.15 0.03 -0.55 8.42 8.01 1occG1 LYS 5 HA -0.03 0.06 0.24 -0.75 4.32 3.84 1occG1 LYS 5 HB2 -0.02 0.08 -0.35 -0.04 1.87 1.55 1occG1 LYS 5 HB3 -0.03 -0.23 0.19 -0.04 1.79 1.68 1occG1 LYS 5 HG2 -0.02 0.08 0.21 -0.04 1.46 1.70 1occG1 LYS 5 HG3 -0.01 0.01 0.10 -0.04 1.46 1.52 1occG1 LYS 5 HD2 -0.04 0.06 -0.24 -0.04 1.69 1.43 1occG1 LYS 5 HD3 -0.02 0.02 -0.00 -0.04 1.68 1.64 1occG1 LYS 5 HE2 -0.02 0.01 0.03 -0.04 2.99 2.97 1occG1 LYS 5 HE3 -0.00 0.05 0.04 -0.04 2.99 3.04 1occG1 GLY 6 H -0.05 0.15 0.09 -0.55 8.43 8.08 1occG1 GLY 6 HA2 -0.08 0.03 0.34 -0.51 4.01 3.79 1occG1 GLY 6 HA3 -0.08 0.04 0.35 -0.51 4.01 3.81 1occG1 ASP 7 H -0.13 0.16 0.30 -0.55 8.40 8.18 1occG1 ASP 7 HA -0.37 0.04 0.43 -0.75 4.63 3.97 1occG1 ASP 7 HB2 -0.10 0.08 0.21 -0.04 2.71 2.86 1occG1 ASP 7 HB3 -0.09 -0.05 0.06 -0.04 2.70 2.58 1occG1 HIS 8 H -0.40 0.17 -0.01 -0.55 8.41 7.62 1occG1 HIS 8 HA -0.10 0.18 0.69 -0.75 4.63 4.65 1occG1 HIS 8 HB2 -0.20 -0.01 0.23 -0.04 3.26 3.25 1occG1 HIS 8 HB3 -0.19 0.07 0.06 -0.04 3.20 3.10 1occG1 HIS 8 HD2 -0.29 0.01 -0.05 -0.04 6.97 6.60 1occG1 HIS 8 HE1 -0.28 -0.02 -0.06 -0.04 7.75 7.35 1occG1 GLY 9 H -0.02 0.15 -0.13 -0.55 8.43 7.88 1occG1 GLY 9 HA2 0.00 0.02 0.34 -0.51 4.01 3.87 1occG1 GLY 9 HA3 -0.00 0.05 0.22 -0.51 4.01 3.76 1occG1 GLY 10 H -0.00 0.21 -0.21 -0.55 8.43 7.89 1occG1 GLY 10 HA2 0.01 0.13 0.96 -0.51 4.01 4.60 1occG1 GLY 10 HA3 -0.02 -0.03 0.34 -0.51 4.01 3.79 1occG1 THR 11 H 0.03 0.23 0.10 -0.55 8.28 8.10 1occG1 THR 11 HA -0.13 0.15 1.11 -0.75 4.39 4.76 1occG1 THR 11 HB -0.02 -0.01 0.02 -0.04 4.32 4.26 1occG1 THR 11 HG23 -0.07 0.02 -0.15 -0.04 1.22 0.98 1occG1 GLY 12 H -0.01 0.04 0.15 -0.55 8.43 8.06 1occG1 GLY 12 HA2 0.12 0.29 0.76 -0.51 4.01 4.66 1occG1 GLY 12 HA3 0.06 0.03 0.36 -0.51 4.01 3.94 1occG1 ALA 13 H 0.09 0.24 0.17 -0.55 8.40 8.35 1occG1 ALA 13 HA 0.22 0.12 0.47 -0.75 4.34 4.40 1occG1 ALA 13 HB3 0.07 0.05 0.12 -0.04 1.41 1.60 1occG1 ARG 14 H 0.06 0.10 -0.10 -0.55 8.46 7.97 1occG1 ARG 14 HA 0.08 0.11 0.36 -0.75 4.34 4.13 1occG1 ARG 14 HB2 0.04 0.04 0.11 -0.04 1.90 2.04 1occG1 ARG 14 HB3 -0.00 -0.02 0.08 -0.04 1.80 1.82 1occG1 ARG 14 HG2 -0.01 0.04 -0.09 -0.04 1.67 1.58 1occG1 ARG 14 HG3 0.08 -0.01 0.05 -0.04 1.67 1.75 1occG1 ARG 14 HD2 0.07 0.03 0.01 -0.04 3.22 3.28 1occG1 ARG 14 HD3 0.04 -0.01 0.02 -0.04 3.22 3.23 1occG1 THR 15 H -0.04 0.02 -0.34 -0.55 8.28 7.37 1occG1 THR 15 HA -0.31 0.11 0.39 -0.75 4.39 3.83 1occG1 THR 15 HB -0.34 0.04 0.22 -0.04 4.32 4.20 1occG1 THR 15 HG23 -0.89 0.02 -0.06 -0.04 1.22 0.24 1occG1 TRP 16 H 0.14 0.37 -0.06 -0.55 7.97 7.87 1occG1 TRP 16 HA -0.01 0.07 0.60 -0.75 4.62 4.53 1occG1 TRP 16 HB2 -0.02 0.04 0.15 -0.04 3.23 3.37 1occG1 TRP 16 HB3 -0.03 0.00 0.07 -0.04 3.23 3.23 1occG1 TRP 16 HD1 -0.03 0.17 -0.11 -0.04 7.22 7.22 1occG1 TRP 16 HE1 -0.01 0.02 -0.10 -0.04 10.20 10.07 1occG1 TRP 16 HE3 -0.01 -0.03 0.04 -0.04 7.59 7.55 1occG1 TRP 16 HZ2 0.01 0.02 -0.03 -0.04 7.44 7.39 1occG1 TRP 16 HZ3 0.01 0.01 -0.01 -0.04 7.13 7.09 1occG1 TRP 16 HH2 0.01 0.02 -0.02 -0.04 7.19 7.16 1occG1 ARG 17 H 0.14 0.57 -0.15 -0.55 8.46 8.47 1occG1 ARG 17 HA -0.04 0.04 0.48 -0.75 4.34 4.07 1occG1 ARG 17 HB2 0.09 -0.02 0.08 -0.04 1.90 2.01 1occG1 ARG 17 HB3 0.13 0.10 0.16 -0.04 1.80 2.15 1occG1 ARG 17 HG2 0.26 -0.04 0.05 -0.04 1.67 1.90 1occG1 ARG 17 HG3 0.20 -0.01 0.00 -0.04 1.67 1.82 1occG1 ARG 17 HD2 0.18 0.13 -0.08 -0.04 3.22 3.41 1occG1 ARG 17 HD3 0.28 -0.02 -0.19 -0.04 3.22 3.26 1occG1 PHE 18 H 0.18 0.32 -0.29 -0.55 8.34 7.99 1occG1 PHE 18 HA 0.06 0.04 0.42 -0.75 4.62 4.39 1occG1 PHE 18 HB2 -0.05 0.12 0.17 -0.04 3.15 3.34 1occG1 PHE 18 HB3 -0.16 0.19 0.24 -0.04 3.06 3.29 1occG1 PHE 18 HD2 -0.04 0.00 -0.19 -0.04 7.28 7.01 1occG1 PHE 18 HE2 0.01 0.00 -0.03 -0.04 7.38 7.32 1occG1 PHE 18 HZ 0.01 0.01 -0.01 -0.04 7.32 7.29 1occG1 LEU 19 H 0.08 0.51 -0.05 -0.55 8.37 8.36 1occG1 LEU 19 HA 0.11 0.06 0.45 -0.75 4.35 4.22 1occG1 LEU 19 HB2 -0.00 0.09 0.15 -0.04 1.64 1.84 1occG1 LEU 19 HB3 0.00 -0.06 0.06 -0.04 1.64 1.60 1occG1 LEU 19 HG -0.32 0.34 0.14 -0.04 1.64 1.76 1occG1 LEU 19 HD13 -0.76 -0.02 -0.02 -0.04 0.93 0.09 1occG1 LEU 19 HD23 0.07 -0.01 -0.02 -0.04 0.89 0.89 1occG1 THR 20 H 0.00 0.49 -0.28 -0.55 8.28 7.94 1occG1 THR 20 HA -0.05 -0.03 0.45 -0.75 4.39 4.00 1occG1 THR 20 HB -0.46 0.12 0.21 -0.04 4.32 4.14 1occG1 THR 20 HG23 -0.40 -0.01 -0.06 -0.04 1.22 0.70 1occG1 PHE 21 H -0.08 0.50 -0.07 -0.55 8.34 8.15 1occG1 PHE 21 HA -0.03 0.06 0.62 -0.75 4.62 4.53 1occG1 PHE 21 HB2 -0.08 0.08 0.09 -0.04 3.15 3.19 1occG1 PHE 21 HB3 -0.06 -0.01 0.08 -0.04 3.06 3.02 1occG1 PHE 21 HD2 -0.01 0.04 0.02 -0.04 7.28 7.28 1occG1 PHE 21 HE2 0.00 -0.02 -0.00 -0.04 7.38 7.32 1occG1 PHE 21 HZ 0.01 -0.01 -0.00 -0.04 7.32 7.27 1occG1 GLY 22 H -0.03 0.41 -0.19 -0.55 8.43 8.06 1occG1 GLY 22 HA2 -0.09 0.13 0.74 -0.51 4.01 4.28 1occG1 GLY 22 HA3 -0.25 0.04 0.34 -0.51 4.01 3.64 1occG1 LEU 23 H 0.00 0.25 -0.26 -0.55 8.37 7.81 1occG1 LEU 23 HA 0.01 0.14 0.77 -0.75 4.35 4.53 1occG1 LEU 23 HB2 0.04 0.01 -0.06 -0.04 1.64 1.59 1occG1 LEU 23 HB3 0.04 0.05 0.24 -0.04 1.64 1.92 1occG1 LEU 23 HG 0.03 0.00 -0.19 -0.04 1.64 1.44 1occG1 LEU 23 HD13 0.02 -0.01 0.03 -0.04 0.93 0.93 1occG1 LEU 23 HD23 0.04 -0.02 -0.02 -0.04 0.89 0.85 1occG1 ALA 24 H 0.02 0.48 0.23 -0.55 8.40 8.59 1occG1 ALA 24 HA 0.02 -0.01 0.35 -0.75 4.34 3.95 1occG1 ALA 24 HB3 0.01 0.02 0.20 -0.04 1.41 1.60 1occG1 LEU 25 H 0.01 0.78 0.17 -0.55 8.37 8.78 1occG1 LEU 25 HA 0.02 -0.03 0.42 -0.75 4.35 4.01 1occG1 LEU 25 HB2 0.11 0.10 0.17 -0.04 1.64 1.98 1occG1 LEU 25 HB3 0.08 -0.04 0.02 -0.04 1.64 1.66 1occG1 LEU 25 HG -0.02 0.11 0.05 -0.04 1.64 1.73 1occG1 LEU 25 HD13 0.20 -0.01 -0.02 -0.04 0.93 1.06 1occG1 LEU 25 HD23 0.01 -0.02 -0.02 -0.04 0.89 0.82 1occG1 PRO 26 HA 0.02 0.01 0.42 -0.51 4.44 4.38 1occG1 PRO 26 HB2 0.01 0.10 -0.05 -0.04 2.28 2.30 1occG1 PRO 26 HB3 0.01 -0.02 0.03 -0.04 2.02 2.00 1occG1 PRO 26 HG2 0.00 0.08 -0.29 -0.04 2.03 1.78 1occG1 PRO 26 HG3 0.02 0.03 -0.01 -0.04 2.03 2.02 1occG1 PRO 26 HD2 0.02 -0.01 -0.73 -0.04 3.68 2.92 1occG1 PRO 26 HD3 0.06 0.12 -0.13 -0.04 3.65 3.66 1occG1 SER 27 H 0.02 0.64 -0.24 -0.55 8.46 8.33 1occG1 SER 27 HA 0.01 -0.02 0.47 -0.75 4.49 4.20 1occG1 SER 27 HB2 0.02 0.18 0.17 -0.04 3.95 4.27 1occG1 SER 27 HB3 0.01 -0.08 0.03 -0.04 3.93 3.85 1occG1 VAL 28 H 0.01 0.47 -0.01 -0.55 8.24 8.16 1occG1 VAL 28 HA 0.01 -0.01 0.35 -0.75 4.13 3.72 1occG1 VAL 28 HB 0.01 0.14 0.13 -0.04 2.12 2.37 1occG1 VAL 28 HG13 0.01 -0.02 -0.02 -0.04 0.97 0.90 1occG1 VAL 28 HG23 0.01 0.04 0.04 -0.04 0.95 1.00 1occG1 ALA 29 H 0.01 0.37 -0.50 -0.55 8.40 7.74 1occG1 ALA 29 HA -0.00 0.03 0.49 -0.75 4.34 4.10 1occG1 ALA 29 HB3 0.00 0.04 0.10 -0.04 1.41 1.51 1occG1 LEU 30 H 0.01 0.60 0.09 -0.55 8.37 8.52 1occG1 LEU 30 HA 0.03 0.00 0.42 -0.75 4.35 4.05 1occG1 LEU 30 HB2 0.01 0.06 0.28 -0.04 1.64 1.95 1occG1 LEU 30 HB3 0.01 -0.05 0.07 -0.04 1.64 1.63 1occG1 LEU 30 HG 0.01 0.20 0.11 -0.04 1.64 1.92 1occG1 LEU 30 HD13 0.01 -0.01 0.01 -0.04 0.93 0.90 1occG1 LEU 30 HD23 0.02 -0.02 0.03 -0.04 0.89 0.88 1occG1 CYS 31 H 0.01 0.62 0.04 -0.55 8.50 8.62 1occG1 CYS 31 HA -0.01 -0.04 0.30 -0.75 4.58 4.08 1occG1 CYS 31 HB2 0.01 0.09 0.04 -0.04 2.97 3.07 1occG1 CYS 31 HB3 0.00 -0.03 -0.01 -0.04 2.97 2.89 1occG1 THR 32 H 0.02 0.39 -0.55 -0.55 8.28 7.60 1occG1 THR 32 HA 0.04 -0.02 0.43 -0.75 4.39 4.09 1occG1 THR 32 HB 0.00 0.15 0.27 -0.04 4.32 4.71 1occG1 THR 32 HG23 -0.02 -0.03 -0.11 -0.04 1.22 1.01 1occG1 LEU 33 H 0.06 0.64 0.00 -0.55 8.37 8.53 1occG1 LEU 33 HA 0.39 -0.00 0.36 -0.75 4.35 4.34 1occG1 LEU 33 HB2 0.11 0.06 0.18 -0.04 1.64 1.95 1occG1 LEU 33 HB3 0.10 0.07 0.25 -0.04 1.64 2.02 1occG1 LEU 33 HG 0.43 -0.04 -0.01 -0.04 1.64 1.99 1occG1 LEU 33 HD13 0.20 -0.01 0.01 -0.04 0.93 1.08 1occG1 LEU 33 HD23 0.11 -0.01 -0.04 -0.04 0.89 0.91 1occG1 ASN 34 H 0.03 0.66 0.01 -0.55 8.53 8.69 1occG1 ASN 34 HA -0.15 -0.03 0.37 -0.75 4.76 4.20 1occG1 ASN 34 HB2 -0.11 -0.04 0.06 -0.04 2.88 2.75 1occG1 ASN 34 HB3 -0.06 0.07 0.15 -0.04 2.79 2.91 1occG1 ASN 34 HD21 -0.10 -0.04 -0.07 -0.04 7.03 6.78 1occG1 ASN 34 HD22 -0.07 0.16 0.06 -0.04 7.74 7.85 1occG1 SER 35 H 0.00 0.77 -0.14 -0.55 8.46 8.54 1occG1 SER 35 HA -0.03 -0.02 0.36 -0.75 4.49 4.05 1occG1 SER 35 HB2 0.06 0.10 0.08 -0.04 3.95 4.16 1occG1 SER 35 HB3 0.05 -0.06 0.07 -0.04 3.93 3.94 1occG1 TRP 36 H 0.23 0.44 -0.43 -0.55 7.97 7.67 1occG1 TRP 36 HA 0.00 0.03 0.63 -0.75 4.62 4.53 1occG1 TRP 36 HB2 -0.01 -0.03 0.08 -0.04 3.23 3.23 1occG1 TRP 36 HB3 -0.01 0.08 0.23 -0.04 3.23 3.49 1occG1 TRP 36 HD1 -0.00 -0.00 0.09 -0.04 7.22 7.26 1occG1 TRP 36 HE1 -0.01 -0.04 0.03 -0.04 10.20 10.15 1occG1 TRP 36 HE3 -0.00 0.03 0.00 -0.04 7.59 7.57 1occG1 TRP 36 HZ2 -0.00 -0.03 0.00 -0.04 7.44 7.37 1occG1 TRP 36 HZ3 0.00 -0.04 -0.02 -0.04 7.13 7.03 1occG1 TRP 36 HH2 0.00 -0.03 -0.01 -0.04 7.19 7.11 1occG1 LEU 37 H -0.01 0.45 -0.09 -0.55 8.37 8.17 1occG1 LEU 37 HA -0.46 0.09 0.74 -0.75 4.35 3.96 1occG1 LEU 37 HB2 -0.04 0.11 0.15 -0.04 1.64 1.82 1occG1 LEU 37 HB3 0.08 -0.05 0.01 -0.04 1.64 1.64 1occG1 LEU 37 HG -0.18 -0.04 0.04 -0.04 1.64 1.42 1occG1 LEU 37 HD13 -0.52 0.02 -0.08 -0.04 0.93 0.31 1occG1 LEU 37 HD23 0.01 -0.02 -0.05 -0.04 0.89 0.79 1occG1 HIS 38 H 0.05 0.68 0.13 -0.55 8.41 8.73 1occG1 HIS 38 HA -0.05 0.07 0.50 -0.75 4.63 4.39 1occG1 HIS 38 HB2 0.00 0.06 0.09 -0.04 3.26 3.37 1occG1 HIS 38 HB3 -0.01 -0.06 0.23 -0.04 3.20 3.32 1occG1 HIS 38 HD2 0.00 -0.02 0.01 -0.04 6.97 6.91 1occG1 HIS 38 HE1 -0.02 -0.03 -0.01 -0.04 7.75 7.65 1occG1 SER 39 H -0.04 0.21 -1.19 -0.55 8.46 6.90 1occG1 SER 39 HA 0.05 0.10 0.38 -0.75 4.49 4.26 1occG1 SER 39 HB2 0.00 -0.10 0.14 -0.04 3.95 3.95 1occG1 SER 39 HB3 0.02 0.13 0.06 -0.04 3.93 4.10 1occG1 GLY 40 H 0.03 0.56 -0.45 -0.55 8.43 8.02 1occG1 GLY 40 HA2 0.01 0.01 0.37 -0.51 4.01 3.89 1occG1 GLY 40 HA3 0.01 -0.01 0.23 -0.51 4.01 3.73 1occG1 HIS 41 H 0.11 0.15 0.18 -0.55 8.41 8.31 1occG1 HIS 41 HA 0.01 0.05 0.52 -0.75 4.63 4.45 1occG1 HIS 41 HB2 0.00 0.03 0.17 -0.04 3.26 3.42 1occG1 HIS 41 HB3 -0.00 -0.03 0.10 -0.04 3.20 3.22 1occG1 HIS 41 HD2 0.02 0.03 -0.02 -0.04 6.97 6.95 1occG1 HIS 41 HE1 0.01 -0.05 -0.01 -0.04 7.75 7.66 1occG1 ARG 42 H 0.01 0.18 0.20 -0.55 8.46 8.29 1occG1 ARG 42 HA -0.01 0.00 0.43 -0.75 4.34 4.01 1occG1 ARG 42 HB2 -0.01 0.07 -0.01 -0.04 1.90 1.90 1occG1 ARG 42 HB3 0.00 0.02 0.08 -0.04 1.80 1.86 1occG1 ARG 42 HG2 0.01 -0.01 0.03 -0.04 1.67 1.66 1occG1 ARG 42 HG3 -0.02 -0.03 0.13 -0.04 1.67 1.72 1occG1 ARG 42 HD2 -0.07 -0.02 -0.27 -0.04 3.22 2.81 1occG1 ARG 42 HD3 -0.01 0.05 -0.14 -0.04 3.22 3.09 1occG1 GLU 43 H -0.02 0.07 0.14 -0.55 8.60 8.24 1occG1 GLU 43 HA -0.08 0.04 0.58 -0.75 4.29 4.08 1occG1 GLU 43 HB2 -0.02 -0.04 0.16 -0.04 2.09 2.14 1occG1 GLU 43 HB3 -0.03 0.06 0.00 -0.04 1.99 1.98 1occG1 GLU 43 HG2 -0.02 -0.03 0.04 -0.04 2.34 2.28 1occG1 GLU 43 HG3 -0.05 0.02 0.05 -0.04 2.34 2.32 1occG1 ARG 44 H -0.10 0.07 0.15 -0.55 8.46 8.02 1occG1 ARG 44 HA -0.01 0.05 0.41 -0.75 4.34 4.03 1occG1 ARG 44 HB2 -0.10 0.08 0.23 -0.04 1.90 2.06 1occG1 ARG 44 HB3 -0.14 -0.01 0.21 -0.04 1.80 1.82 1occG1 ARG 44 HG2 -0.21 -0.15 0.08 -0.04 1.67 1.35 1occG1 ARG 44 HG3 -0.47 0.03 -0.09 -0.04 1.67 1.10 1occG1 ARG 44 HD2 -0.51 0.43 0.18 -0.04 3.22 3.28 1occG1 ARG 44 HD3 -0.25 -0.11 0.10 -0.04 3.22 2.92 1occG1 PRO 45 HA 0.07 -0.03 0.49 -0.51 4.44 4.46 1occG1 PRO 45 HB2 0.12 0.07 -0.03 -0.04 2.28 2.40 1occG1 PRO 45 HB3 0.08 -0.02 0.14 -0.04 2.02 2.17 1occG1 PRO 45 HG2 0.25 0.06 0.09 -0.04 2.03 2.39 1occG1 PRO 45 HG3 0.11 0.01 0.11 -0.04 2.03 2.21 1occG1 PRO 45 HD2 0.10 0.05 0.28 -0.04 3.68 4.07 1occG1 PRO 45 HD3 0.05 0.12 0.15 -0.04 3.65 3.92 1occG1 ALA 46 H 0.08 0.04 0.16 -0.55 8.40 8.14 1occG1 ALA 46 HA 0.14 0.04 0.41 -0.75 4.34 4.18 1occG1 ALA 46 HB3 0.07 0.00 0.09 -0.04 1.41 1.52 1occG1 PHE 47 H 0.35 0.09 0.19 -0.55 8.34 8.41 1occG1 PHE 47 HA 0.06 0.14 0.70 -0.75 4.62 4.77 1occG1 PHE 47 HB2 0.20 0.03 0.09 -0.04 3.15 3.42 1occG1 PHE 47 HB3 0.13 -0.04 0.14 -0.04 3.06 3.26 1occG1 PHE 47 HD2 -0.12 -0.01 -0.15 -0.04 7.28 6.96 1occG1 PHE 47 HE2 -0.09 0.09 -0.17 -0.04 7.38 7.17 1occG1 PHE 47 HZ -0.08 0.48 -0.28 -0.04 7.32 7.39 1occG1 ILE 48 H -0.65 0.29 0.10 -0.55 8.25 7.44 1occG1 ILE 48 HA -0.38 0.16 0.59 -0.75 4.18 3.79 1occG1 ILE 48 HB -0.25 0.06 0.03 -0.04 1.89 1.70 1occG1 ILE 48 HG12 -1.44 -0.11 -0.15 -0.04 1.49 -0.24 1occG1 ILE 48 HG13 -0.59 0.05 -0.12 -0.04 1.21 0.50 1occG1 ILE 48 HG23 -0.10 0.00 -0.22 -0.04 0.93 0.57 1occG1 ILE 48 HD13 -0.49 -0.01 -0.05 -0.04 0.88 0.29 1occG1 PRO 49 HA -0.52 0.16 0.42 -0.51 4.44 3.99 1occG1 PRO 49 HB2 -0.21 0.00 0.16 -0.04 2.28 2.20 1occG1 PRO 49 HB3 -0.03 0.15 0.09 -0.04 2.02 2.18 1occG1 PRO 49 HG2 -0.20 -0.03 0.03 -0.04 2.03 1.79 1occG1 PRO 49 HG3 -0.06 0.04 0.06 -0.04 2.03 2.04 1occG1 PRO 49 HD2 -0.28 0.07 0.15 -0.04 3.68 3.58 1occG1 PRO 49 HD3 -0.18 0.17 0.05 -0.04 3.65 3.65 1occG1 TYR 50 H -0.29 0.64 0.30 -0.55 8.29 8.38 1occG1 TYR 50 HA -0.10 -0.01 0.34 -0.75 4.56 4.04 1occG1 TYR 50 HB2 -0.33 0.07 0.14 -0.04 3.06 2.90 1occG1 TYR 50 HB3 -0.37 -0.16 -0.00 -0.04 2.98 2.41 1occG1 TYR 50 HD2 -0.03 0.02 0.06 -0.04 7.15 7.15 1occG1 TYR 50 HE2 0.01 0.01 -0.01 -0.04 6.85 6.82 1occG1 HIS 51 H 0.29 0.08 0.19 -0.55 8.41 8.43 1occG1 HIS 51 HA 0.02 0.30 0.62 -0.75 4.63 4.81 1occG1 HIS 51 HB2 0.09 -0.07 0.13 -0.04 3.26 3.38 1occG1 HIS 51 HB3 0.05 0.01 0.08 -0.04 3.20 3.30 1occG1 HIS 51 HD2 0.01 -0.00 0.02 -0.04 6.97 6.96 1occG1 HIS 51 HE1 0.00 -0.03 0.01 -0.04 7.75 7.69 1occG1 HIS 52 H 0.22 0.02 -0.12 -0.55 8.41 7.98 1occG1 HIS 52 HA 0.04 0.14 0.56 -0.75 4.63 4.63 1occG1 HIS 52 HB2 -0.00 0.01 0.14 -0.04 3.26 3.37 1occG1 HIS 52 HB3 0.02 -0.02 0.06 -0.04 3.20 3.22 1occG1 HIS 52 HD2 -0.06 0.00 -0.08 -0.04 6.97 6.78 1occG1 HIS 52 HE1 -0.85 0.01 -0.01 -0.04 7.75 6.86 1occG1 LEU 53 H -0.16 0.29 -0.64 -0.55 8.37 7.31 1occG1 LEU 53 HA -0.07 0.13 0.81 -0.75 4.35 4.46 1occG1 LEU 53 HB2 -0.17 0.14 -0.07 -0.04 1.64 1.50 1occG1 LEU 53 HB3 -0.09 -0.07 0.09 -0.04 1.64 1.53 1occG1 LEU 53 HG -0.94 -0.14 -0.25 -0.04 1.64 0.27 1occG1 LEU 53 HD13 -0.13 0.02 -0.00 -0.04 0.93 0.77 1occG1 LEU 53 HD23 -0.11 0.05 -0.06 -0.04 0.89 0.74 1occG1 ARG 54 H 0.00 0.10 0.08 -0.55 8.46 8.09 1occG1 ARG 54 HA 0.06 -0.00 0.28 -0.75 4.34 3.92 1occG1 ARG 54 HB2 0.01 0.18 -0.16 -0.04 1.90 1.88 1occG1 ARG 54 HB3 0.04 -0.04 0.10 -0.04 1.80 1.86 1occG1 ARG 54 HG2 0.11 0.08 -0.22 -0.04 1.67 1.60 1occG1 ARG 54 HG3 0.07 0.11 -0.18 -0.04 1.67 1.63 1occG1 ARG 54 HD2 0.04 -0.00 0.02 -0.04 3.22 3.23 1occG1 ARG 54 HD3 -0.02 -0.28 -0.10 -0.04 3.22 2.79 1occG1 ILE 55 H 0.03 -0.07 -0.41 -0.55 8.25 7.26 1occG1 ILE 55 HA 0.01 0.14 0.26 -0.75 4.18 3.84 1occG1 ILE 55 HB 0.03 -0.07 -0.03 -0.04 1.89 1.78 1occG1 ILE 55 HG12 0.03 -0.09 -0.30 -0.04 1.49 1.09 1occG1 ILE 55 HG13 0.04 -0.03 -0.08 -0.04 1.21 1.10 1occG1 ILE 55 HG23 -0.00 -0.02 -0.14 -0.04 0.93 0.72 1occG1 ILE 55 HD13 0.04 0.03 -0.08 -0.04 0.88 0.83 1occG1 ARG 56 H -0.03 0.21 -0.01 -0.55 8.46 8.07 1occG1 ARG 56 HA -0.19 0.03 0.55 -0.75 4.34 3.98 1occG1 ARG 56 HB2 -0.06 0.17 -0.23 -0.04 1.90 1.74 1occG1 ARG 56 HB3 -0.08 -0.02 0.13 -0.04 1.80 1.79 1occG1 ARG 56 HG2 -0.15 -0.02 -0.03 -0.04 1.67 1.42 1occG1 ARG 56 HG3 -0.31 -0.03 0.03 -0.04 1.67 1.33 1occG1 ARG 56 HD2 -0.06 -0.03 0.04 -0.04 3.22 3.13 1occG1 ARG 56 HD3 -0.10 -0.07 0.08 -0.04 3.22 3.09 1occG1 THR 57 H -0.14 0.12 0.06 -0.55 8.28 7.78 1occG1 THR 57 HA -0.06 0.22 0.89 -0.75 4.39 4.69 1occG1 THR 57 HB -0.04 0.01 0.11 -0.04 4.32 4.36 1occG1 THR 57 HG23 -0.03 -0.01 -0.10 -0.04 1.22 1.05 1occG1 LYS 58 H -0.21 0.08 -0.00 -0.55 8.42 7.73 1occG1 LYS 58 HA -0.12 0.15 0.48 -0.75 4.32 4.08 1occG1 LYS 58 HB2 -0.08 0.10 -0.07 -0.04 1.87 1.78 1occG1 LYS 58 HB3 -0.13 -0.10 -0.03 -0.04 1.79 1.49 1occG1 LYS 58 HG2 -0.12 0.10 -0.15 -0.04 1.46 1.25 1occG1 LYS 58 HG3 -0.09 0.04 0.05 -0.04 1.46 1.42 1occG1 LYS 58 HD2 -0.04 0.00 0.00 -0.04 1.69 1.61 1occG1 LYS 58 HD3 -0.04 -0.06 -0.03 -0.04 1.68 1.50 1occG1 LYS 58 HE2 -0.04 0.02 -0.01 -0.04 2.99 2.93 1occG1 LYS 58 HE3 -0.02 -0.05 -0.01 -0.04 2.99 2.88 1occG1 PRO 59 HA -0.33 0.16 0.65 -0.51 4.44 4.41 1occG1 PRO 59 HB2 -0.14 0.04 0.05 -0.04 2.28 2.19 1occG1 PRO 59 HB3 -0.13 0.06 0.16 -0.04 2.02 2.07 1occG1 PRO 59 HG2 -0.11 -0.01 0.06 -0.04 2.03 1.93 1occG1 PRO 59 HG3 -0.09 0.03 0.05 -0.04 2.03 1.98 1occG1 PRO 59 HD2 -0.11 0.08 0.18 -0.04 3.68 3.79 1occG1 PRO 59 HD3 -0.12 0.14 0.06 -0.04 3.65 3.69 1occG1 PHE 60 H -0.43 0.22 0.12 -0.55 8.34 7.70 1occG1 PHE 60 HA -0.57 0.05 0.49 -0.75 4.62 3.83 1occG1 PHE 60 HB2 -0.93 -0.07 -0.01 -0.04 3.15 2.10 1occG1 PHE 60 HB3 -2.65 -0.03 0.01 -0.04 3.06 0.34 1occG1 PHE 60 HD2 -0.27 -0.07 -0.21 -0.04 7.28 6.68 1occG1 PHE 60 HE2 0.06 0.02 -0.12 -0.04 7.38 7.30 1occG1 PHE 60 HZ 0.08 0.03 -0.05 -0.04 7.32 7.34 1occG1 SER 61 H -0.43 0.10 0.13 -0.55 8.46 7.72 1occG1 SER 61 HA -0.01 0.14 0.31 -0.75 4.49 4.18 1occG1 SER 61 HB2 0.15 0.03 0.13 -0.04 3.95 4.23 1occG1 SER 61 HB3 0.58 -0.04 0.11 -0.04 3.93 4.55 1occG1 TRP 62 H -0.56 0.32 -0.85 -0.55 7.97 6.33 1occG1 TRP 62 HA 0.05 0.14 0.66 -0.75 4.62 4.71 1occG1 TRP 62 HB2 -0.01 -0.02 0.01 -0.04 3.23 3.16 1occG1 TRP 62 HB3 0.08 0.12 -0.24 -0.04 3.23 3.15 1occG1 TRP 62 HD1 -0.10 -0.01 -0.26 -0.04 7.22 6.81 1occG1 TRP 62 HE1 -0.16 0.24 -0.16 -0.04 10.20 10.08 1occG1 TRP 62 HE3 0.18 0.10 -0.30 -0.04 7.59 7.53 1occG1 TRP 62 HZ2 -0.28 -0.11 0.02 -0.04 7.44 7.03 1occG1 TRP 62 HZ3 0.17 0.05 0.00 -0.04 7.13 7.32 1occG1 TRP 62 HH2 0.19 0.03 0.01 -0.04 7.19 7.38 1occG1 GLY 63 H 0.19 0.15 0.14 -0.55 8.43 8.37 1occG1 GLY 63 HA2 0.08 0.07 0.35 -0.51 4.01 4.01 1occG1 GLY 63 HA3 0.13 0.03 0.52 -0.51 4.01 4.18 1occG1 ASP 64 H 0.09 0.12 0.20 -0.55 8.40 8.27 1occG1 ASP 64 HA 0.01 0.21 0.69 -0.75 4.63 4.79 1occG1 ASP 64 HB2 0.02 0.06 0.17 -0.04 2.71 2.92 1occG1 ASP 64 HB3 0.06 0.01 0.09 -0.04 2.70 2.82 1occG1 GLY 65 H -0.06 0.38 -0.41 -0.55 8.43 7.79 1occG1 GLY 65 HA2 -0.20 0.20 0.32 -0.51 4.01 3.82 1occG1 GLY 65 HA3 -0.11 0.09 0.25 -0.51 4.01 3.74 1occG1 ASN 66 H -0.03 -0.08 -0.30 -0.55 8.53 7.57 1occG1 ASN 66 HA -0.01 0.18 0.80 -0.75 4.76 4.97 1occG1 ASN 66 HB2 -0.10 0.12 -0.15 -0.04 2.88 2.71 1occG1 ASN 66 HB3 -0.21 -0.04 -0.06 -0.04 2.79 2.43 1occG1 ASN 66 HD21 -0.13 -0.06 0.09 -0.04 7.03 6.90 1occG1 ASN 66 HD22 -0.19 -0.00 0.02 -0.04 7.74 7.53 1occG1 HIS 67 H 0.05 0.02 0.05 -0.55 8.41 7.98 1occG1 HIS 67 HA -0.12 0.24 1.11 -0.75 4.63 5.10 1occG1 HIS 67 HB2 -0.05 -0.15 0.15 -0.04 3.26 3.17 1occG1 HIS 67 HB3 -0.12 0.17 0.01 -0.04 3.20 3.22 1occG1 HIS 67 HD2 -1.68 0.02 0.00 -0.04 6.97 5.27 1occG1 HIS 67 HE1 -0.07 0.02 -0.02 -0.04 7.75 7.63 1occG1 THR 68 H 0.07 0.19 0.04 -0.55 8.28 8.03 1occG1 THR 68 HA -0.59 0.05 0.39 -0.75 4.39 3.49 1occG1 THR 68 HB 0.07 0.08 0.05 -0.04 4.32 4.48 1occG1 THR 68 HG23 0.26 0.01 -0.05 -0.04 1.22 1.41 1occG1 PHE 69 H 0.31 0.09 0.10 -0.55 8.34 8.29 1occG1 PHE 69 HA -0.10 0.12 0.35 -0.75 4.62 4.24 1occG1 PHE 69 HB2 -0.05 -0.01 0.16 -0.04 3.15 3.20 1occG1 PHE 69 HB3 0.13 -0.03 0.08 -0.04 3.06 3.20 1occG1 PHE 69 HD2 -1.30 -0.01 -0.06 -0.04 7.28 5.87 1occG1 PHE 69 HE2 -0.87 0.00 -0.03 -0.04 7.38 6.44 1occG1 PHE 69 HZ -0.41 0.01 -0.02 -0.04 7.32 6.86 1occG1 PHE 70 H 0.54 0.09 -0.08 -0.55 8.34 8.33 1occG1 PHE 70 HA 0.04 0.19 0.67 -0.75 4.62 4.77 1occG1 PHE 70 HB2 0.08 -0.03 0.11 -0.04 3.15 3.27 1occG1 PHE 70 HB3 0.05 0.04 0.14 -0.04 3.06 3.25 1occG1 PHE 70 HD2 0.11 -0.04 -0.00 -0.04 7.28 7.31 1occG1 PHE 70 HE2 0.03 -0.00 -0.02 -0.04 7.38 7.35 1occG1 PHE 70 HZ 0.05 0.00 -0.02 -0.04 7.32 7.31 1occG1 HIS 71 H 0.17 0.47 -0.71 -0.55 8.41 7.79 1occG1 HIS 71 HA 0.12 -0.04 0.27 -0.75 4.63 4.23 1occG1 HIS 71 HB2 0.13 0.18 -0.03 -0.04 3.26 3.50 1occG1 HIS 71 HB3 0.01 0.01 0.07 -0.04 3.20 3.25 1occG1 HIS 71 HD2 -0.04 -0.03 -0.11 -0.04 6.97 6.74 1occG1 HIS 71 HE1 0.13 0.19 -0.20 -0.04 7.75 7.82 1occG1 ASN 72 H -0.18 0.19 0.14 -0.55 8.53 8.13 1occG1 ASN 72 HA -0.08 0.23 0.91 -0.75 4.76 5.06 1occG1 ASN 72 HB2 0.02 0.14 0.01 -0.04 2.88 3.00 1occG1 ASN 72 HB3 -0.02 -0.03 0.21 -0.04 2.79 2.91 1occG1 ASN 72 HD21 0.04 0.03 0.00 -0.04 7.03 7.06 1occG1 ASN 72 HD22 0.04 0.06 0.01 -0.04 7.74 7.82 1occG1 PRO 73 HA -0.06 0.22 0.38 -0.51 4.44 4.47 1occG1 PRO 73 HB2 0.04 0.02 0.00 -0.04 2.28 2.30 1occG1 PRO 73 HB3 0.12 -0.02 0.10 -0.04 2.02 2.18 1occG1 PRO 73 HG2 0.04 0.05 0.06 -0.04 2.03 2.15 1occG1 PRO 73 HG3 0.14 0.07 0.03 -0.04 2.03 2.22 1occG1 PRO 73 HD2 -0.03 0.06 0.17 -0.04 3.68 3.84 1occG1 PRO 73 HD3 -0.07 0.41 0.22 -0.04 3.65 4.16 1occG1 ARG 74 H -0.01 0.08 -0.29 -0.55 8.46 7.69 1occG1 ARG 74 HA -0.01 0.06 0.40 -0.75 4.34 4.04 1occG1 ARG 74 HB2 0.00 -0.03 0.08 -0.04 1.90 1.92 1occG1 ARG 74 HB3 -0.01 -0.01 0.04 -0.04 1.80 1.78 1occG1 ARG 74 HG2 -0.07 0.04 -0.07 -0.04 1.67 1.52 1occG1 ARG 74 HG3 -0.03 -0.01 0.05 -0.04 1.67 1.63 1occG1 ARG 74 HD2 -0.00 0.00 -0.01 -0.04 3.22 3.17 1occG1 ARG 74 HD3 0.03 -0.03 -0.00 -0.04 3.22 3.18 1occG1 VAL 75 H 0.03 0.15 -0.12 -0.55 8.24 7.75 1occG1 VAL 75 HA 0.19 0.25 1.04 -0.75 4.13 4.86 1occG1 VAL 75 HB 0.07 0.01 0.14 -0.04 2.12 2.30 1occG1 VAL 75 HG13 -0.03 -0.02 -0.10 -0.04 0.97 0.78 1occG1 VAL 75 HG23 0.02 -0.02 -0.01 -0.04 0.95 0.90 1occG1 ASN 76 H 0.05 0.43 0.05 -0.55 8.53 8.52 1occG1 ASN 76 HA 0.02 0.26 1.03 -0.75 4.76 5.32 1occG1 ASN 76 HB2 -0.23 -0.12 -0.00 -0.04 2.88 2.48 1occG1 ASN 76 HB3 0.09 0.06 -0.03 -0.04 2.79 2.87 1occG1 ASN 76 HD21 0.05 -0.03 -0.09 -0.04 7.03 6.92 1occG1 ASN 76 HD22 0.05 0.20 -0.07 -0.04 7.74 7.88 1occG1 PRO 77 HA -0.29 -0.09 0.51 -0.51 4.44 4.06 1occG1 PRO 77 HB2 -0.46 0.14 -0.25 -0.04 2.28 1.67 1occG1 PRO 77 HB3 -1.49 -0.05 -0.07 -0.04 2.02 0.37 1occG1 PRO 77 HG2 0.03 0.04 -0.06 -0.04 2.03 1.99 1occG1 PRO 77 HG3 0.04 0.03 -0.04 -0.04 2.03 2.02 1occG1 PRO 77 HD2 -0.08 0.07 0.21 -0.04 3.68 3.84 1occG1 PRO 77 HD3 -0.55 0.22 -0.06 -0.04 3.65 3.23 1occG1 LEU 78 H -0.13 0.48 0.06 -0.55 8.37 8.24 1occG1 LEU 78 HA -0.02 0.14 0.63 -0.75 4.35 4.35 1occG1 LEU 78 HB2 -0.08 0.16 0.15 -0.04 1.64 1.84 1occG1 LEU 78 HB3 -0.10 -0.11 0.15 -0.04 1.64 1.55 1occG1 LEU 78 HG -0.29 0.09 0.11 -0.04 1.64 1.50 1occG1 LEU 78 HD13 -0.16 -0.00 -0.05 -0.04 0.93 0.68 1occG1 LEU 78 HD23 -0.17 -0.02 0.02 -0.04 0.89 0.67 1occG1 PRO 79 HA 0.10 0.12 0.38 -0.51 4.44 4.53 1occG1 PRO 79 HB2 -0.00 -0.04 0.04 -0.04 2.28 2.23 1occG1 PRO 79 HB3 0.01 0.12 0.09 -0.04 2.02 2.20 1occG1 PRO 79 HG2 -0.03 0.02 0.10 -0.04 2.03 2.08 1occG1 PRO 79 HG3 0.01 0.16 0.10 -0.04 2.03 2.25 1occG1 PRO 79 HD2 -0.06 0.02 0.22 -0.04 3.68 3.82 1occG1 PRO 79 HD3 -0.05 0.17 0.26 -0.04 3.65 3.98 1occG1 THR 80 H -0.04 0.06 -0.20 -0.55 8.28 7.55 1occG1 THR 80 HA 0.02 0.06 0.37 -0.75 4.39 4.09 1occG1 THR 80 HB -0.05 -0.01 -0.00 -0.04 4.32 4.23 1occG1 THR 80 HG23 -0.04 -0.01 0.03 -0.04 1.22 1.16 1occG1 GLY 81 H -0.29 0.13 -0.34 -0.55 8.43 7.38 1occG1 GLY 81 HA2 -2.51 0.04 0.14 -0.51 4.01 1.17 1occG1 GLY 81 HA3 -0.70 0.13 0.57 -0.51 4.01 3.51 1occG1 TYR 82 H -0.35 0.12 0.09 -0.55 8.29 7.60 1occG1 TYR 82 HA -0.09 -0.04 0.41 -0.75 4.56 4.09 1occG1 TYR 82 HB2 -0.10 0.00 0.09 -0.04 3.06 3.00 1occG1 TYR 82 HB3 -0.04 -0.04 -0.04 -0.04 2.98 2.81 1occG1 TYR 82 HD2 -0.00 0.01 -0.05 -0.04 7.15 7.07 1occG1 TYR 82 HE2 0.08 0.00 -0.31 -0.04 6.85 6.58 1occG1 GLU 83 H 0.18 0.22 0.19 -0.55 8.60 8.64 1occG1 GLU 83 HA 0.08 0.08 0.46 -0.75 4.29 4.16 1occG1 GLU 83 HB2 0.18 0.01 0.22 -0.04 2.09 2.47 1occG1 GLU 83 HB3 0.14 -0.01 -0.00 -0.04 1.99 2.07 1occG1 GLU 83 HG2 0.29 0.02 0.11 -0.04 2.34 2.72 1occG1 GLU 83 HG3 0.59 -0.00 0.07 -0.04 2.34 2.96 1occG1 LYS 84 H 0.09 0.05 -0.13 -0.55 8.42 7.88 1occG1 LYS 84 HA 0.02 0.16 0.20 -0.75 4.32 3.96 1occG1 LYS 84 HB2 0.03 0.20 -0.19 -0.04 1.87 1.88 1occG1 LYS 84 HB3 0.04 -0.05 -0.11 -0.04 1.79 1.62 1occG1 LYS 84 HG2 0.01 0.02 0.04 -0.04 1.46 1.49 1occG1 LYS 84 HG3 0.02 -0.00 0.00 -0.04 1.46 1.43 1occG1 LYS 84 HD2 0.01 -0.00 0.00 -0.04 1.69 1.66 1occG1 LYS 84 HD3 0.01 -0.01 -0.00 -0.04 1.68 1.64 1occG1 LYS 84 HE2 0.01 0.00 -0.02 -0.04 2.99 2.94 1occG1 LYS 84 HE3 0.02 -0.02 -0.04 -0.04 2.99 2.91