============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 17 rings ring int. center anis. iso. HIS 7 0.900 14.327 71.537 73.331 -99.200 -91.000 HIS 11 0.900 17.997 59.557 68.482 -99.200 -91.000 TRP 18 1.040 14.981 46.023 64.738 -99.200 -91.000 TRP6 18 1.020 16.843 44.575 64.678 -99.200 -91.000 TRP 36 1.040 2.418 51.465 65.467 -99.200 -91.000 TRP6 36 1.020 1.846 49.287 66.169 -99.200 -91.000 HIS 44 0.900 0.389 59.329 57.416 -99.200 -91.000 PHE 51 1.000 0.448 53.125 58.328 -99.200 -91.000 TYR 63 0.840 1.534 38.296 62.403 -99.200 -91.000 HIS 65 0.900 5.736 36.473 72.247 -99.200 -91.000 TRP 70 1.040 -2.202 35.339 74.138 -99.200 -91.000 TRP6 70 1.020 -4.548 35.218 73.920 -99.200 -91.000 HIS 74 0.900 -9.721 28.301 73.137 -99.200 -91.000 TRP 89 1.040 -0.758 44.015 69.678 -99.200 -91.000 TRP6 89 1.020 0.290 42.288 70.896 -99.200 -91.000 TYR 92 0.840 -2.130 49.312 75.906 -99.200 -91.000 PHE 100 1.000 -3.755 63.819 67.564 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2jpfA12 LYS 1 H 0.02 0.00 0.06 -0.55 8.42 7.94 2jpfA12 LYS 1 HA 0.02 0.12 -0.03 -0.75 4.32 3.67 2jpfA12 LYS 1 HB2 0.02 0.00 0.03 -0.04 1.87 1.88 2jpfA12 LYS 1 HB3 0.02 -0.04 0.08 -0.04 1.79 1.81 2jpfA12 LYS 1 HG2 0.03 0.00 0.03 -0.04 1.46 1.49 2jpfA12 LYS 1 HG3 0.02 0.01 0.02 -0.04 1.46 1.47 2jpfA12 LYS 1 HD2 0.02 0.01 0.04 -0.04 1.69 1.72 2jpfA12 LYS 1 HD3 0.04 -0.04 0.08 -0.04 1.68 1.72 2jpfA12 LYS 1 HE2 0.02 0.01 0.01 -0.04 2.99 2.99 2jpfA12 LYS 1 HE3 0.02 0.01 0.00 -0.04 2.99 2.98 2jpfA12 GLN 2 H 0.01 0.04 0.04 -0.55 8.47 8.02 2jpfA12 GLN 2 HA 0.01 0.21 0.70 -0.75 4.36 4.52 2jpfA12 GLN 2 HB2 0.01 0.04 0.01 -0.04 2.15 2.17 2jpfA12 GLN 2 HB3 0.01 0.02 0.03 -0.04 2.02 2.05 2jpfA12 GLN 2 HG2 0.01 -0.10 0.15 -0.04 2.40 2.42 2jpfA12 GLN 2 HG3 0.01 0.04 -0.02 -0.04 2.39 2.38 2jpfA12 GLN 2 HE21 0.01 -0.01 0.02 -0.04 6.97 6.95 2jpfA12 GLN 2 HE22 0.01 0.02 0.01 -0.04 7.69 7.68 2jpfA12 GLN 3 H 0.01 -0.04 0.05 -0.55 8.47 7.94 2jpfA12 GLN 3 HA 0.01 0.20 0.71 -0.75 4.36 4.53 2jpfA12 GLN 3 HB2 0.01 -0.05 0.13 -0.04 2.15 2.19 2jpfA12 GLN 3 HB3 0.01 0.03 0.06 -0.04 2.02 2.07 2jpfA12 GLN 3 HG2 0.01 0.01 -0.00 -0.04 2.40 2.37 2jpfA12 GLN 3 HG3 0.00 0.04 0.04 -0.04 2.39 2.43 2jpfA12 GLN 3 HE21 0.01 0.00 0.00 -0.04 6.97 6.94 2jpfA12 GLN 3 HE22 0.01 0.01 -0.02 -0.04 7.69 7.65 2jpfA12 LEU 4 H 0.01 0.03 0.04 -0.55 8.37 7.91 2jpfA12 LEU 4 HA 0.01 0.18 0.92 -0.75 4.35 4.71 2jpfA12 LEU 4 HB2 0.01 -0.09 0.11 -0.04 1.64 1.62 2jpfA12 LEU 4 HB3 0.01 0.16 0.00 -0.04 1.64 1.77 2jpfA12 LEU 4 HG 0.00 0.01 -0.14 -0.04 1.64 1.48 2jpfA12 LEU 4 HD13 0.00 -0.01 -0.02 -0.04 0.93 0.87 2jpfA12 LEU 4 HD23 0.00 0.02 0.01 -0.04 0.89 0.88 2jpfA12 GLN 5 H 0.01 0.14 0.02 -0.55 8.47 8.09 2jpfA12 GLN 5 HA 0.03 0.03 0.30 -0.75 4.36 3.97 2jpfA12 GLN 5 HB2 0.05 0.02 0.11 -0.04 2.15 2.28 2jpfA12 GLN 5 HB3 0.02 0.04 0.06 -0.04 2.02 2.10 2jpfA12 GLN 5 HG2 0.01 -0.07 -0.09 -0.04 2.40 2.21 2jpfA12 GLN 5 HG3 0.03 0.05 -0.26 -0.04 2.39 2.16 2jpfA12 GLN 5 HE21 -0.08 0.01 -0.09 -0.04 6.97 6.77 2jpfA12 GLN 5 HE22 -0.04 -0.01 -0.03 -0.04 7.69 7.57 2jpfA12 GLU 6 H 0.06 0.16 0.19 -0.55 8.60 8.46 2jpfA12 GLU 6 HA 0.07 0.22 0.90 -0.75 4.29 4.72 2jpfA12 GLU 6 HB2 0.04 0.05 -0.06 -0.04 2.09 2.08 2jpfA12 GLU 6 HB3 0.04 -0.04 0.05 -0.04 1.99 2.00 2jpfA12 GLU 6 HG2 0.04 -0.04 -0.25 -0.04 2.34 2.05 2jpfA12 GLU 6 HG3 0.05 0.02 0.03 -0.04 2.34 2.41 2jpfA12 HIS 7 H 0.12 0.26 0.08 -0.55 8.41 8.33 2jpfA12 HIS 7 HA 0.02 0.10 0.86 -0.75 4.63 4.85 2jpfA12 HIS 7 HB2 0.01 -0.05 -0.14 -0.04 3.26 3.05 2jpfA12 HIS 7 HB3 0.02 0.04 -0.02 -0.04 3.20 3.19 2jpfA12 HIS 7 HD2 0.01 0.11 0.01 -0.04 6.97 7.05 2jpfA12 HIS 7 HE1 0.01 -0.03 -0.01 -0.04 7.75 7.67 2jpfA12 ALA 8 H -0.13 0.09 0.09 -0.55 8.40 7.91 2jpfA12 ALA 8 HA 0.02 0.13 0.52 -0.75 4.34 4.24 2jpfA12 ALA 8 HB3 -0.03 0.00 0.09 -0.04 1.41 1.43 2jpfA12 PRO 9 HA 0.06 0.05 0.44 -0.51 4.44 4.47 2jpfA12 PRO 9 HB2 0.05 0.01 -0.06 -0.04 2.28 2.25 2jpfA12 PRO 9 HB3 0.05 0.07 0.10 -0.04 2.02 2.19 2jpfA12 PRO 9 HG2 0.03 -0.02 0.05 -0.04 2.03 2.05 2jpfA12 PRO 9 HG3 0.04 0.04 0.11 -0.04 2.03 2.17 2jpfA12 PRO 9 HD2 0.02 0.03 0.25 -0.04 3.68 3.94 2jpfA12 PRO 9 HD3 0.04 0.28 0.28 -0.04 3.65 4.21 2jpfA12 SER 10 H 0.06 0.12 0.17 -0.55 8.46 8.26 2jpfA12 SER 10 HA 0.11 0.19 0.87 -0.75 4.49 4.92 2jpfA12 SER 10 HB2 0.03 0.01 0.08 -0.04 3.95 4.03 2jpfA12 SER 10 HB3 0.01 -0.04 -0.10 -0.04 3.93 3.76 2jpfA12 HIS 11 H 0.04 0.22 0.12 -0.55 8.41 8.25 2jpfA12 HIS 11 HA -0.01 0.13 0.95 -0.75 4.63 4.95 2jpfA12 HIS 11 HB2 -0.02 0.02 -0.01 -0.04 3.26 3.21 2jpfA12 HIS 11 HB3 -0.00 0.03 -0.08 -0.04 3.20 3.10 2jpfA12 HIS 11 HD2 -0.02 -0.01 -0.05 -0.04 6.97 6.85 2jpfA12 HIS 11 HE1 -0.01 0.03 0.03 -0.04 7.75 7.76 2jpfA12 ALA 12 H 0.02 0.12 0.09 -0.55 8.40 8.07 2jpfA12 ALA 12 HA -0.09 0.21 0.78 -0.75 4.34 4.48 2jpfA12 ALA 12 HB3 -0.03 0.00 0.04 -0.04 1.41 1.39 2jpfA12 ASN 13 H -0.04 0.14 0.13 -0.55 8.53 8.20 2jpfA12 ASN 13 HA -0.04 0.06 0.51 -0.75 4.76 4.54 2jpfA12 ASN 13 HB2 -0.04 0.01 0.16 -0.04 2.88 2.97 2jpfA12 ASN 13 HB3 -0.04 0.04 -0.03 -0.04 2.79 2.73 2jpfA12 ASN 13 HD21 -0.03 0.01 0.03 -0.04 7.03 7.00 2jpfA12 ASN 13 HD22 -0.03 0.03 0.02 -0.04 7.74 7.72 2jpfA12 LEU 14 H -0.05 0.16 0.19 -0.55 8.37 8.12 2jpfA12 LEU 14 HA -0.07 0.04 0.31 -0.75 4.35 3.87 2jpfA12 LEU 14 HB2 -0.04 0.16 -0.37 -0.04 1.64 1.35 2jpfA12 LEU 14 HB3 -0.04 -0.09 0.30 -0.04 1.64 1.78 2jpfA12 LEU 14 HG -0.07 0.02 0.05 -0.04 1.64 1.60 2jpfA12 LEU 14 HD13 -0.05 -0.00 -0.06 -0.04 0.93 0.78 2jpfA12 LEU 14 HD23 -0.04 -0.01 0.05 -0.04 0.89 0.85 2jpfA12 ASP 15 H -0.04 0.09 -0.04 -0.55 8.40 7.87 2jpfA12 ASP 15 HA -0.02 0.09 0.91 -0.75 4.63 4.86 2jpfA12 ASP 15 HB2 0.01 0.34 -0.02 -0.04 2.71 3.00 2jpfA12 ASP 15 HB3 0.02 0.01 -0.05 -0.04 2.70 2.64 2jpfA12 VAL 16 H -0.04 0.09 0.14 -0.55 8.24 7.88 2jpfA12 VAL 16 HA -0.04 0.15 0.71 -0.75 4.13 4.19 2jpfA12 VAL 16 HB -0.03 0.05 -0.01 -0.04 2.12 2.09 2jpfA12 VAL 16 HG13 0.01 0.04 -0.30 -0.04 0.97 0.68 2jpfA12 VAL 16 HG23 -0.02 -0.01 -0.01 -0.04 0.95 0.87 2jpfA12 LYS 17 H -0.08 0.30 0.12 -0.55 8.42 8.21 2jpfA12 LYS 17 HA -0.31 0.10 0.44 -0.75 4.32 3.80 2jpfA12 LYS 17 HB2 -0.61 -0.06 0.07 -0.04 1.87 1.24 2jpfA12 LYS 17 HB3 -0.34 0.12 -0.08 -0.04 1.79 1.44 2jpfA12 LYS 17 HG2 -0.13 -0.09 -0.27 -0.04 1.46 0.92 2jpfA12 LYS 17 HG3 -0.17 0.03 -0.32 -0.04 1.46 0.95 2jpfA12 LYS 17 HD2 -0.17 -0.03 -0.34 -0.04 1.69 1.11 2jpfA12 LYS 17 HD3 -0.11 -0.08 -0.41 -0.04 1.68 1.04 2jpfA12 LYS 17 HE2 -0.13 0.10 -0.18 -0.04 2.99 2.74 2jpfA12 LYS 17 HE3 -0.19 -0.03 -0.27 -0.04 2.99 2.45 2jpfA12 TRP 18 H -0.85 0.12 0.07 -0.55 7.97 6.76 2jpfA12 TRP 18 HA -0.10 0.02 0.34 -0.75 4.62 4.12 2jpfA12 TRP 18 HB2 -0.06 0.13 -0.05 -0.04 3.23 3.21 2jpfA12 TRP 18 HB3 -0.09 -0.02 0.17 -0.04 3.23 3.25 2jpfA12 TRP 18 HD1 -0.08 -0.01 -0.01 -0.04 7.22 7.08 2jpfA12 TRP 18 HE1 -0.05 0.04 0.01 -0.04 10.20 10.15 2jpfA12 TRP 18 HE3 -0.04 0.06 -0.04 -0.04 7.59 7.54 2jpfA12 TRP 18 HZ2 -0.03 0.01 0.01 -0.04 7.44 7.39 2jpfA12 TRP 18 HZ3 -0.02 0.03 -0.01 -0.04 7.13 7.09 2jpfA12 TRP 18 HH2 -0.02 0.01 0.00 -0.04 7.19 7.14 2jpfA12 LEU 19 H 0.11 0.09 0.17 -0.55 8.37 8.20 2jpfA12 LEU 19 HA -0.03 0.04 0.53 -0.75 4.35 4.14 2jpfA12 LEU 19 HB2 -0.07 0.24 0.13 -0.04 1.64 1.90 2jpfA12 LEU 19 HB3 -0.08 0.01 -0.08 -0.04 1.64 1.45 2jpfA12 LEU 19 HG -0.22 -0.11 -0.03 -0.04 1.64 1.24 2jpfA12 LEU 19 HD13 -0.15 0.01 0.03 -0.04 0.93 0.78 2jpfA12 LEU 19 HD23 -0.15 -0.01 -0.18 -0.04 0.89 0.51 2jpfA12 ASP 20 H -0.05 0.09 0.15 -0.55 8.40 8.04 2jpfA12 ASP 20 HA -0.05 0.05 0.30 -0.75 4.63 4.17 2jpfA12 ASP 20 HB2 0.02 0.26 0.18 -0.04 2.71 3.13 2jpfA12 ASP 20 HB3 -0.02 0.03 0.16 -0.04 2.70 2.83 2jpfA12 GLY 21 H -0.02 -0.12 -0.04 -0.55 8.43 7.71 2jpfA12 GLY 21 HA2 -0.01 0.22 0.69 -0.51 4.01 4.40 2jpfA12 GLY 21 HA3 -0.05 0.01 0.04 -0.51 4.01 3.50 2jpfA12 LEU 22 H -0.04 -0.09 0.04 -0.55 8.37 7.74 2jpfA12 LEU 22 HA -0.06 -0.01 0.37 -0.75 4.35 3.90 2jpfA12 LEU 22 HB2 -0.03 -0.07 0.06 -0.04 1.64 1.56 2jpfA12 LEU 22 HB3 -0.03 0.19 -0.22 -0.04 1.64 1.54 2jpfA12 LEU 22 HG -0.07 -0.06 -0.25 -0.04 1.64 1.22 2jpfA12 LEU 22 HD13 -0.04 -0.00 -0.06 -0.04 0.93 0.79 2jpfA12 LEU 22 HD23 -0.03 0.05 -0.33 -0.04 0.89 0.54 2jpfA12 ARG 23 H -0.04 0.01 0.17 -0.55 8.46 8.05 2jpfA12 ARG 23 HA -0.01 0.21 0.72 -0.75 4.34 4.50 2jpfA12 ARG 23 HB2 -0.02 -0.11 0.19 -0.04 1.90 1.92 2jpfA12 ARG 23 HB3 -0.01 0.04 -0.01 -0.04 1.80 1.77 2jpfA12 ARG 23 HG2 -0.02 0.06 -0.18 -0.04 1.67 1.50 2jpfA12 ARG 23 HG3 -0.02 0.01 0.00 -0.04 1.67 1.62 2jpfA12 ARG 23 HD2 -0.01 -0.00 -0.02 -0.04 3.22 3.15 2jpfA12 ARG 23 HD3 -0.01 -0.02 -0.02 -0.04 3.22 3.14 2jpfA12 ALA 24 H -0.02 -0.10 0.18 -0.55 8.40 7.91 2jpfA12 ALA 24 HA -0.01 0.28 0.91 -0.75 4.34 4.77 2jpfA12 ALA 24 HB3 -0.01 0.00 0.03 -0.04 1.41 1.39 2jpfA12 GLY 25 H -0.02 -0.13 0.15 -0.55 8.43 7.87 2jpfA12 GLY 25 HA2 -0.01 -0.01 0.43 -0.51 4.01 3.91 2jpfA12 GLY 25 HA3 -0.02 0.16 0.35 -0.51 4.01 3.99 2jpfA12 SER 26 H -0.00 0.09 0.23 -0.55 8.46 8.24 2jpfA12 SER 26 HA 0.01 -0.08 0.38 -0.75 4.49 4.04 2jpfA12 SER 26 HB2 0.01 -0.07 0.24 -0.04 3.95 4.08 2jpfA12 SER 26 HB3 0.00 0.10 0.04 -0.04 3.93 4.03 2jpfA12 MET 27 H 0.00 -0.03 -0.09 -0.55 8.47 7.81 2jpfA12 MET 27 HA 0.01 0.16 0.47 -0.75 4.52 4.40 2jpfA12 MET 27 HB2 0.01 -0.02 0.05 -0.04 2.15 2.14 2jpfA12 MET 27 HB3 0.00 0.30 0.12 -0.04 2.03 2.41 2jpfA12 MET 27 HG2 0.01 -0.16 0.04 -0.04 2.63 2.48 2jpfA12 MET 27 HG3 0.00 0.01 -0.02 -0.04 2.56 2.50 2jpfA12 MET 27 HE3 0.00 -0.10 0.10 -0.04 2.10 2.07 2jpfA12 ALA 28 H 0.01 -0.09 -0.07 -0.55 8.40 7.71 2jpfA12 ALA 28 HA 0.02 0.14 0.54 -0.75 4.34 4.28 2jpfA12 ALA 28 HB3 0.01 -0.01 0.08 -0.04 1.41 1.45 2jpfA12 LEU 29 H 0.02 -0.05 -0.03 -0.55 8.37 7.76 2jpfA12 LEU 29 HA 0.03 0.23 0.75 -0.75 4.35 4.61 2jpfA12 LEU 29 HB2 0.03 -0.04 -0.01 -0.04 1.64 1.58 2jpfA12 LEU 29 HB3 0.04 -0.03 0.05 -0.04 1.64 1.66 2jpfA12 LEU 29 HG 0.03 -0.02 -0.16 -0.04 1.64 1.45 2jpfA12 LEU 29 HD13 0.03 0.01 -0.02 -0.04 0.93 0.90 2jpfA12 LEU 29 HD23 0.03 0.00 0.01 -0.04 0.89 0.90 2jpfA12 GLN 30 H 0.05 0.15 0.10 -0.55 8.47 8.23 2jpfA12 GLN 30 HA 0.03 0.23 0.68 -0.75 4.36 4.54 2jpfA12 GLN 30 HB2 0.06 0.07 0.21 -0.04 2.15 2.45 2jpfA12 GLN 30 HB3 0.05 -0.27 0.12 -0.04 2.02 1.88 2jpfA12 GLN 30 HG2 0.00 0.13 0.04 -0.04 2.40 2.53 2jpfA12 GLN 30 HG3 0.02 0.09 0.03 -0.04 2.39 2.50 2jpfA12 GLN 30 HE21 0.02 0.07 0.02 -0.04 6.97 7.04 2jpfA12 GLN 30 HE22 -0.32 -0.04 0.01 -0.04 7.69 7.30 2jpfA12 GLY 31 H 0.02 0.46 0.27 -0.55 8.43 8.63 2jpfA12 GLY 31 HA2 0.04 0.12 0.53 -0.51 4.01 4.19 2jpfA12 GLY 31 HA3 0.02 0.18 0.33 -0.51 4.01 4.02 2jpfA12 ASP 32 H 0.03 0.10 -0.08 -0.55 8.40 7.91 2jpfA12 ASP 32 HA 0.02 0.17 0.45 -0.75 4.63 4.52 2jpfA12 ASP 32 HB2 0.04 -0.05 0.13 -0.04 2.71 2.78 2jpfA12 ASP 32 HB3 0.03 0.02 -0.01 -0.04 2.70 2.71 2jpfA12 VAL 33 H 0.11 0.09 -0.12 -0.55 8.24 7.77 2jpfA12 VAL 33 HA 0.42 0.13 0.62 -0.75 4.13 4.55 2jpfA12 VAL 33 HB 0.12 0.07 -0.03 -0.04 2.12 2.23 2jpfA12 VAL 33 HG13 0.17 0.01 -0.04 -0.04 0.97 1.07 2jpfA12 VAL 33 HG23 0.10 -0.00 0.00 -0.04 0.95 1.01 2jpfA12 LYS 34 H 0.10 0.23 -0.20 -0.55 8.42 8.00 2jpfA12 LYS 34 HA 0.09 0.08 0.34 -0.75 4.32 4.08 2jpfA12 LYS 34 HB2 0.06 0.08 0.16 -0.04 1.87 2.14 2jpfA12 LYS 34 HB3 0.06 -0.07 0.19 -0.04 1.79 1.93 2jpfA12 LYS 34 HG2 0.05 -0.01 -0.29 -0.04 1.46 1.17 2jpfA12 LYS 34 HG3 0.05 0.03 0.03 -0.04 1.46 1.54 2jpfA12 LYS 34 HD2 0.04 -0.01 -0.06 -0.04 1.69 1.62 2jpfA12 LYS 34 HD3 0.04 -0.04 -0.09 -0.04 1.68 1.54 2jpfA12 LYS 34 HE2 0.04 0.01 -0.10 -0.04 2.99 2.90 2jpfA12 LYS 34 HE3 0.04 0.01 -0.05 -0.04 2.99 2.94 2jpfA12 VAL 35 H 0.10 0.20 -0.75 -0.55 8.24 7.24 2jpfA12 VAL 35 HA 0.06 0.13 0.64 -0.75 4.13 4.20 2jpfA12 VAL 35 HB 0.01 -0.05 0.00 -0.04 2.12 2.05 2jpfA12 VAL 35 HG13 0.02 0.03 -0.02 -0.04 0.97 0.95 2jpfA12 VAL 35 HG23 0.01 0.03 -0.08 -0.04 0.95 0.88 2jpfA12 TRP 36 H 0.26 0.24 -0.28 -0.55 7.97 7.64 2jpfA12 TRP 36 HA -0.03 -0.02 0.41 -0.75 4.62 4.24 2jpfA12 TRP 36 HB2 -0.00 -0.05 0.31 -0.04 3.23 3.44 2jpfA12 TRP 36 HB3 0.02 0.04 0.20 -0.04 3.23 3.46 2jpfA12 TRP 36 HD1 -0.01 -0.01 -0.33 -0.04 7.22 6.83 2jpfA12 TRP 36 HE1 -0.05 0.02 -0.01 -0.04 10.20 10.11 2jpfA12 TRP 36 HE3 -0.03 -0.03 0.01 -0.04 7.59 7.50 2jpfA12 TRP 36 HZ2 -0.02 0.04 -0.02 -0.04 7.44 7.39 2jpfA12 TRP 36 HZ3 -0.16 -0.05 -0.01 -0.04 7.13 6.87 2jpfA12 TRP 36 HH2 -0.05 0.06 -0.03 -0.04 7.19 7.13 2jpfA12 MET 37 H 0.28 0.33 -0.14 -0.55 8.47 8.40 2jpfA12 MET 37 HA 0.24 0.05 0.50 -0.75 4.52 4.56 2jpfA12 MET 37 HB2 0.10 0.03 0.00 -0.04 2.15 2.24 2jpfA12 MET 37 HB3 0.12 -0.00 0.04 -0.04 2.03 2.14 2jpfA12 MET 37 HG2 0.10 0.01 -0.25 -0.04 2.63 2.45 2jpfA12 MET 37 HG3 0.10 0.11 -0.08 -0.04 2.56 2.65 2jpfA12 MET 37 HE3 0.08 -0.04 -0.05 -0.04 2.10 2.06 2jpfA12 GLN 38 H 0.12 0.17 -0.37 -0.55 8.47 7.84 2jpfA12 GLN 38 HA 0.06 0.05 0.38 -0.75 4.36 4.09 2jpfA12 GLN 38 HB2 0.03 -0.00 0.12 -0.04 2.15 2.25 2jpfA12 GLN 38 HB3 0.06 0.14 0.24 -0.04 2.02 2.42 2jpfA12 GLN 38 HG2 0.01 -0.09 0.03 -0.04 2.40 2.31 2jpfA12 GLN 38 HG3 0.02 0.23 -0.15 -0.04 2.39 2.44 2jpfA12 GLN 38 HE21 -0.03 0.01 -0.03 -0.04 6.97 6.88 2jpfA12 GLN 38 HE22 -0.08 -0.00 -0.04 -0.04 7.69 7.52 2jpfA12 ASN 39 H 0.06 0.44 -0.52 -0.55 8.53 7.97 2jpfA12 ASN 39 HA -0.00 0.10 0.61 -0.75 4.76 4.72 2jpfA12 ASN 39 HB2 -0.05 0.22 0.12 -0.04 2.88 3.13 2jpfA12 ASN 39 HB3 -0.08 -0.06 0.03 -0.04 2.79 2.63 2jpfA12 ASN 39 HD21 -0.14 -0.04 -0.19 -0.04 7.03 6.62 2jpfA12 ASN 39 HD22 -0.05 0.03 -0.12 -0.04 7.74 7.56 2jpfA12 LEU 40 H 0.09 0.38 0.08 -0.55 8.37 8.37 2jpfA12 LEU 40 HA 0.13 0.01 0.63 -0.75 4.35 4.37 2jpfA12 LEU 40 HB2 0.22 0.06 0.04 -0.04 1.64 1.91 2jpfA12 LEU 40 HB3 0.39 -0.04 0.20 -0.04 1.64 2.14 2jpfA12 LEU 40 HG 0.23 0.11 0.36 -0.04 1.64 2.30 2jpfA12 LEU 40 HD13 0.44 -0.03 -0.03 -0.04 0.93 1.27 2jpfA12 LEU 40 HD23 -0.13 -0.02 0.15 -0.04 0.89 0.85 2jpfA12 GLU 41 H 0.09 0.44 -0.37 -0.55 8.60 8.22 2jpfA12 GLU 41 HA 0.11 0.02 0.37 -0.75 4.29 4.04 2jpfA12 GLU 41 HB2 0.07 0.20 0.09 -0.04 2.09 2.41 2jpfA12 GLU 41 HB3 0.05 0.06 -0.02 -0.04 1.99 2.04 2jpfA12 GLU 41 HG2 0.05 -0.00 -0.04 -0.04 2.34 2.31 2jpfA12 GLU 41 HG3 0.07 -0.03 0.02 -0.04 2.34 2.36 2jpfA12 ASP 42 H 0.05 0.25 -0.33 -0.55 8.40 7.83 2jpfA12 ASP 42 HA 0.04 0.13 0.56 -0.75 4.63 4.60 2jpfA12 ASP 42 HB2 0.02 0.03 0.08 -0.04 2.71 2.79 2jpfA12 ASP 42 HB3 0.02 0.06 0.08 -0.04 2.70 2.82 2jpfA12 LEU 43 H 0.07 0.23 -0.16 -0.55 8.37 7.97 2jpfA12 LEU 43 HA 0.04 0.10 0.58 -0.75 4.35 4.31 2jpfA12 LEU 43 HB2 0.04 0.13 0.12 -0.04 1.64 1.89 2jpfA12 LEU 43 HB3 0.12 -0.07 0.12 -0.04 1.64 1.77 2jpfA12 LEU 43 HG 0.03 0.08 -0.29 -0.04 1.64 1.42 2jpfA12 LEU 43 HD13 0.06 -0.07 -0.17 -0.04 0.93 0.71 2jpfA12 LEU 43 HD23 0.01 0.00 -0.06 -0.04 0.89 0.80 2jpfA12 HIS 44 H 0.24 0.35 0.19 -0.55 8.41 8.65 2jpfA12 HIS 44 HA 0.10 -0.02 0.15 -0.75 4.63 4.10 2jpfA12 HIS 44 HB2 0.19 -0.12 0.19 -0.04 3.26 3.49 2jpfA12 HIS 44 HB3 0.07 0.04 0.09 -0.04 3.20 3.35 2jpfA12 HIS 44 HD2 -0.17 -0.05 0.08 -0.04 6.97 6.78 2jpfA12 HIS 44 HE1 -0.07 0.01 -0.07 -0.04 7.75 7.57 2jpfA12 THR 45 H 0.13 0.28 -0.37 -0.55 8.28 7.77 2jpfA12 THR 45 HA -0.04 -0.03 0.25 -0.75 4.39 3.81 2jpfA12 THR 45 HB 0.05 0.11 0.11 -0.04 4.32 4.55 2jpfA12 THR 45 HG23 0.03 -0.05 -0.21 -0.04 1.22 0.95 2jpfA12 ARG 46 H 0.01 0.35 -0.82 -0.55 8.46 7.44 2jpfA12 ARG 46 HA -0.03 0.08 0.82 -0.75 4.34 4.46 2jpfA12 ARG 46 HB2 0.01 0.15 0.18 -0.04 1.90 2.20 2jpfA12 ARG 46 HB3 -0.00 -0.10 0.08 -0.04 1.80 1.73 2jpfA12 ARG 46 HG2 -0.01 0.01 0.05 -0.04 1.67 1.68 2jpfA12 ARG 46 HG3 0.00 0.01 0.01 -0.04 1.67 1.65 2jpfA12 ARG 46 HD2 -0.00 -0.03 -0.03 -0.04 3.22 3.12 2jpfA12 ARG 46 HD3 -0.00 -0.03 0.00 -0.04 3.22 3.15 2jpfA12 ARG 47 H 0.01 0.56 0.15 -0.55 8.46 8.63 2jpfA12 ARG 47 HA -0.03 0.26 1.00 -0.75 4.34 4.81 2jpfA12 ARG 47 HB2 0.00 0.09 -0.05 -0.04 1.90 1.90 2jpfA12 ARG 47 HB3 0.03 -0.05 0.09 -0.04 1.80 1.82 2jpfA12 ARG 47 HG2 0.02 0.02 -0.04 -0.04 1.67 1.64 2jpfA12 ARG 47 HG3 0.03 -0.38 -0.17 -0.04 1.67 1.11 2jpfA12 ARG 47 HD2 -0.01 0.16 0.12 -0.04 3.22 3.44 2jpfA12 ARG 47 HD3 -0.00 0.05 0.01 -0.04 3.22 3.24 2jpfA12 PRO 48 HA 0.09 0.10 0.49 -0.51 4.44 4.61 2jpfA12 PRO 48 HB2 -0.06 0.02 -0.01 -0.04 2.28 2.19 2jpfA12 PRO 48 HB3 -0.21 0.12 0.09 -0.04 2.02 1.97 2jpfA12 PRO 48 HG2 -0.03 -0.09 0.15 -0.04 2.03 2.02 2jpfA12 PRO 48 HG3 -0.09 0.12 0.09 -0.04 2.03 2.11 2jpfA12 PRO 48 HD2 -0.04 0.06 0.28 -0.04 3.68 3.94 2jpfA12 PRO 48 HD3 -0.12 0.39 0.11 -0.04 3.65 3.99 2jpfA12 ASP 49 H 0.03 0.23 0.00 -0.55 8.40 8.12 2jpfA12 ASP 49 HA 0.12 0.12 0.41 -0.75 4.63 4.52 2jpfA12 ASP 49 HB2 0.03 0.04 0.11 -0.04 2.71 2.85 2jpfA12 ASP 49 HB3 0.04 0.01 -0.00 -0.04 2.70 2.71 2jpfA12 GLU 50 H 0.10 0.12 -0.61 -0.55 8.60 7.66 2jpfA12 GLU 50 HA 0.05 0.14 0.65 -0.75 4.29 4.38 2jpfA12 GLU 50 HB2 0.05 0.11 -0.02 -0.04 2.09 2.20 2jpfA12 GLU 50 HB3 0.02 -0.01 0.01 -0.04 1.99 1.98 2jpfA12 GLU 50 HG2 0.03 -0.06 -0.14 -0.04 2.34 2.13 2jpfA12 GLU 50 HG3 0.01 0.06 -0.03 -0.04 2.34 2.34 2jpfA12 PHE 51 H 0.34 0.27 -0.41 -0.55 8.34 7.99 2jpfA12 PHE 51 HA 0.06 -0.04 0.37 -0.75 4.62 4.25 2jpfA12 PHE 51 HB2 0.16 -0.07 0.21 -0.04 3.15 3.41 2jpfA12 PHE 51 HB3 0.18 0.20 0.31 -0.04 3.06 3.71 2jpfA12 PHE 51 HD2 0.05 0.00 0.01 -0.04 7.28 7.30 2jpfA12 PHE 51 HE2 0.08 -0.00 -0.03 -0.04 7.38 7.39 2jpfA12 PHE 51 HZ 0.10 0.01 -0.04 -0.04 7.32 7.35 2jpfA12 THR 52 H 0.02 0.24 -0.58 -0.55 8.28 7.42 2jpfA12 THR 52 HA -0.83 0.06 0.57 -0.75 4.39 3.43 2jpfA12 THR 52 HB -0.45 0.03 0.04 -0.04 4.32 3.89 2jpfA12 THR 52 HG23 0.16 0.02 0.00 -0.04 1.22 1.36 2jpfA12 ALA 53 H -0.09 0.32 -0.20 -0.55 8.40 7.88 2jpfA12 ALA 53 HA -0.12 0.01 0.33 -0.75 4.34 3.81 2jpfA12 ALA 53 HB3 -0.05 -0.01 0.12 -0.04 1.41 1.43 2jpfA12 ARG 54 H -0.18 0.22 -0.84 -0.55 8.46 7.11 2jpfA12 ARG 54 HA -0.11 0.13 0.52 -0.75 4.34 4.12 2jpfA12 ARG 54 HB2 -0.16 0.19 0.09 -0.04 1.90 1.98 2jpfA12 ARG 54 HB3 -0.12 -0.04 -0.03 -0.04 1.80 1.56 2jpfA12 ARG 54 HG2 -0.04 -0.01 -0.08 -0.04 1.67 1.50 2jpfA12 ARG 54 HG3 -0.02 0.20 -0.10 -0.04 1.67 1.71 2jpfA12 ARG 54 HD2 -0.02 0.04 0.03 -0.04 3.22 3.22 2jpfA12 ARG 54 HD3 -0.05 -0.04 0.03 -0.04 3.22 3.11 2jpfA12 LEU 55 H -0.35 0.27 0.11 -0.55 8.37 7.85 2jpfA12 LEU 55 HA -0.36 0.04 0.59 -0.75 4.35 3.87 2jpfA12 LEU 55 HB2 -1.10 -0.10 0.17 -0.04 1.64 0.58 2jpfA12 LEU 55 HB3 -0.75 0.10 0.18 -0.04 1.64 1.13 2jpfA12 LEU 55 HG -1.51 0.02 0.04 -0.04 1.64 0.14 2jpfA12 LEU 55 HD13 -0.49 0.06 0.20 -0.04 0.93 0.66 2jpfA12 LEU 55 HD23 -0.54 -0.01 -0.33 -0.04 0.89 -0.03 2jpfA12 GLN 56 H -0.31 0.62 -0.23 -0.55 8.47 8.01 2jpfA12 GLN 56 HA -0.27 -0.02 0.28 -0.75 4.36 3.60 2jpfA12 GLN 56 HB2 -0.20 -0.05 -0.11 -0.04 2.15 1.75 2jpfA12 GLN 56 HB3 -0.19 -0.01 0.01 -0.04 2.02 1.79 2jpfA12 GLN 56 HG2 -0.13 -0.01 -0.13 -0.04 2.40 2.10 2jpfA12 GLN 56 HG3 -0.16 0.02 -0.43 -0.04 2.39 1.78 2jpfA12 GLN 56 HE21 -0.10 -0.00 -0.09 -0.04 6.97 6.73 2jpfA12 GLN 56 HE22 -0.13 -0.00 -0.05 -0.04 7.69 7.47 2jpfA12 GLN 57 H -0.21 0.29 -0.55 -0.55 8.47 7.45 2jpfA12 GLN 57 HA -0.19 0.11 0.50 -0.75 4.36 4.03 2jpfA12 GLN 57 HB2 -0.19 0.19 0.13 -0.04 2.15 2.24 2jpfA12 GLN 57 HB3 -0.29 -0.04 -0.03 -0.04 2.02 1.62 2jpfA12 GLN 57 HG2 -0.17 -0.02 0.00 -0.04 2.40 2.17 2jpfA12 GLN 57 HG3 -0.16 0.10 0.05 -0.04 2.39 2.34 2jpfA12 GLN 57 HE21 -0.20 0.04 0.03 -0.04 6.97 6.79 2jpfA12 GLN 57 HE22 -0.27 -0.02 0.01 -0.04 7.69 7.37 2jpfA12 SER 58 H -0.21 0.19 -0.08 -0.55 8.46 7.82 2jpfA12 SER 58 HA -0.10 0.07 0.63 -0.75 4.49 4.34 2jpfA12 SER 58 HB2 -0.07 -0.07 0.09 -0.04 3.95 3.86 2jpfA12 SER 58 HB3 0.02 0.05 0.14 -0.04 3.93 4.11 2jpfA12 THR 59 H -0.37 0.57 0.21 -0.55 8.28 8.14 2jpfA12 THR 59 HA -0.34 -0.08 0.35 -0.75 4.39 3.58 2jpfA12 THR 59 HB -0.42 0.17 -0.07 -0.04 4.32 3.97 2jpfA12 THR 59 HG23 -0.19 -0.01 -0.08 -0.04 1.22 0.90 2jpfA12 ASP 60 H -0.18 0.17 -1.34 -0.55 8.40 6.50 2jpfA12 ASP 60 HA -0.03 -0.00 0.33 -0.75 4.63 4.18 2jpfA12 ASP 60 HB2 -0.13 0.28 0.05 -0.04 2.71 2.87 2jpfA12 ASP 60 HB3 -0.05 -0.03 -0.01 -0.04 2.70 2.57 2jpfA12 ALA 61 H -0.07 0.75 -0.02 -0.55 8.40 8.51 2jpfA12 ALA 61 HA 0.03 0.06 0.47 -0.75 4.34 4.15 2jpfA12 ALA 61 HB3 -0.02 0.03 0.03 -0.04 1.41 1.41 2jpfA12 LEU 62 H -0.16 0.21 -0.18 -0.55 8.37 7.70 2jpfA12 LEU 62 HA -0.22 0.03 0.45 -0.75 4.35 3.86 2jpfA12 LEU 62 HB2 -0.44 -0.08 0.10 -0.04 1.64 1.18 2jpfA12 LEU 62 HB3 -0.56 0.15 0.14 -0.04 1.64 1.34 2jpfA12 LEU 62 HG -2.67 0.04 -0.10 -0.04 1.64 -1.12 2jpfA12 LEU 62 HD13 -0.55 -0.02 0.06 -0.04 0.93 0.38 2jpfA12 LEU 62 HD23 -1.62 -0.01 -0.01 -0.04 0.89 -0.78 2jpfA12 TYR 63 H 0.01 0.67 -0.11 -0.55 8.29 8.31 2jpfA12 TYR 63 HA 0.12 0.07 0.43 -0.75 4.56 4.43 2jpfA12 TYR 63 HB2 0.04 0.01 -0.01 -0.04 3.06 3.05 2jpfA12 TYR 63 HB3 -0.06 0.12 0.08 -0.04 2.98 3.07 2jpfA12 TYR 63 HD2 0.03 0.12 0.01 -0.04 7.15 7.27 2jpfA12 TYR 63 HE2 0.02 -0.05 -0.02 -0.04 6.85 6.76 2jpfA12 SER 64 H 0.14 0.65 -0.07 -0.55 8.46 8.63 2jpfA12 SER 64 HA -0.52 0.05 0.46 -0.75 4.49 3.73 2jpfA12 SER 64 HB2 0.14 0.33 0.20 -0.04 3.95 4.58 2jpfA12 SER 64 HB3 0.03 -0.01 0.01 -0.04 3.93 3.92 2jpfA12 HIS 65 H 0.10 0.65 0.01 -0.55 8.41 8.63 2jpfA12 HIS 65 HA 0.03 0.01 0.38 -0.75 4.63 4.29 2jpfA12 HIS 65 HB2 0.02 0.10 0.18 -0.04 3.26 3.51 2jpfA12 HIS 65 HB3 0.03 -0.02 0.18 -0.04 3.20 3.35 2jpfA12 HIS 65 HD2 0.05 0.03 0.03 -0.04 6.97 7.04 2jpfA12 HIS 65 HE1 0.15 0.01 -0.02 -0.04 7.75 7.83 2jpfA12 LEU 66 H 0.20 0.40 -0.43 -0.55 8.37 8.00 2jpfA12 LEU 66 HA 0.26 -0.05 0.48 -0.75 4.35 4.29 2jpfA12 LEU 66 HB2 0.53 0.06 0.15 -0.04 1.64 2.34 2jpfA12 LEU 66 HB3 0.21 0.13 0.11 -0.04 1.64 2.05 2jpfA12 LEU 66 HG -0.05 -0.05 -0.13 -0.04 1.64 1.37 2jpfA12 LEU 66 HD13 -0.68 -0.02 0.03 -0.04 0.93 0.22 2jpfA12 LEU 66 HD23 -0.18 0.01 -0.05 -0.04 0.89 0.63 2jpfA12 GLU 67 H -0.05 0.43 -0.14 -0.55 8.60 8.30 2jpfA12 GLU 67 HA 0.06 -0.03 0.32 -0.75 4.29 3.88 2jpfA12 GLU 67 HB2 -0.23 0.07 0.09 -0.04 2.09 1.97 2jpfA12 GLU 67 HB3 -0.21 0.06 0.01 -0.04 1.99 1.81 2jpfA12 GLU 67 HG2 0.00 0.03 -0.04 -0.04 2.34 2.30 2jpfA12 GLU 67 HG3 -0.05 -0.17 -0.21 -0.04 2.34 1.87 2jpfA12 ALA 68 H -0.03 0.38 -0.62 -0.55 8.40 7.58 2jpfA12 ALA 68 HA -0.02 0.10 0.60 -0.75 4.34 4.26 2jpfA12 ALA 68 HB3 -0.05 0.02 0.01 -0.04 1.41 1.36 2jpfA12 GLN 69 H -0.11 0.68 0.20 -0.55 8.47 8.70 2jpfA12 GLN 69 HA -0.04 0.14 0.67 -0.75 4.36 4.38 2jpfA12 GLN 69 HB2 -0.29 0.05 0.19 -0.04 2.15 2.06 2jpfA12 GLN 69 HB3 -0.06 -0.04 0.11 -0.04 2.02 1.99 2jpfA12 GLN 69 HG2 -0.03 -0.00 -0.01 -0.04 2.40 2.31 2jpfA12 GLN 69 HG3 -0.05 0.02 0.04 -0.04 2.39 2.36 2jpfA12 GLN 69 HE21 0.02 0.00 -0.03 -0.04 6.97 6.93 2jpfA12 GLN 69 HE22 0.08 -0.01 -0.01 -0.04 7.69 7.71 2jpfA12 TRP 70 H 0.20 0.19 0.23 -0.55 7.97 8.05 2jpfA12 TRP 70 HA 0.00 -0.01 0.36 -0.75 4.62 4.22 2jpfA12 TRP 70 HB2 0.03 -0.10 0.30 -0.04 3.23 3.42 2jpfA12 TRP 70 HB3 0.01 0.01 -0.08 -0.04 3.23 3.13 2jpfA12 TRP 70 HD1 0.06 -0.02 0.04 -0.04 7.22 7.26 2jpfA12 TRP 70 HE1 0.00 -0.01 0.01 -0.04 10.20 10.16 2jpfA12 TRP 70 HE3 -0.00 -0.01 -0.17 -0.04 7.59 7.37 2jpfA12 TRP 70 HZ2 -0.03 0.00 -0.02 -0.04 7.44 7.35 2jpfA12 TRP 70 HZ3 -0.04 -0.02 -0.08 -0.04 7.13 6.95 2jpfA12 TRP 70 HH2 -0.05 0.03 -0.03 -0.04 7.19 7.10 2jpfA12 ALA 71 H 0.15 0.22 -0.86 -0.55 8.40 7.37 2jpfA12 ALA 71 HA 0.16 -0.12 0.33 -0.75 4.34 3.95 2jpfA12 ALA 71 HB3 0.06 0.04 -0.05 -0.04 1.41 1.42 2jpfA12 LYS 72 H 0.00 0.53 -0.30 -0.55 8.42 8.09 2jpfA12 LYS 72 HA -0.02 0.01 0.24 -0.75 4.32 3.80 2jpfA12 LYS 72 HB2 -0.07 0.17 0.10 -0.04 1.87 2.03 2jpfA12 LYS 72 HB3 -0.06 -0.05 -0.03 -0.04 1.79 1.60 2jpfA12 LYS 72 HG2 -0.02 0.08 0.12 -0.04 1.46 1.60 2jpfA12 LYS 72 HG3 -0.03 -0.07 0.07 -0.04 1.46 1.38 2jpfA12 LYS 72 HD2 -0.02 -0.05 0.02 -0.04 1.69 1.60 2jpfA12 LYS 72 HD3 -0.04 0.00 0.04 -0.04 1.68 1.64 2jpfA12 LYS 72 HE2 -0.01 0.02 -0.04 -0.04 2.99 2.92 2jpfA12 LYS 72 HE3 -0.01 -0.03 0.01 -0.04 2.99 2.92 2jpfA12 GLN 73 H -0.13 0.37 -0.59 -0.55 8.47 7.58 2jpfA12 GLN 73 HA -0.16 -0.03 0.34 -0.75 4.36 3.75 2jpfA12 GLN 73 HB2 -0.23 0.19 0.18 -0.04 2.15 2.25 2jpfA12 GLN 73 HB3 -0.12 -0.07 -0.00 -0.04 2.02 1.78 2jpfA12 GLN 73 HG2 -0.60 -0.03 0.07 -0.04 2.40 1.80 2jpfA12 GLN 73 HG3 -1.64 -0.05 0.07 -0.04 2.39 0.73 2jpfA12 GLN 73 HE21 -0.30 0.01 -0.00 -0.04 6.97 6.63 2jpfA12 GLN 73 HE22 -0.22 -0.03 0.01 -0.04 7.69 7.41 2jpfA12 HIS 74 H 0.10 0.17 -0.04 -0.55 8.41 8.10 2jpfA12 HIS 74 HA -0.03 0.22 0.92 -0.75 4.63 4.99 2jpfA12 HIS 74 HB2 0.03 -0.07 0.12 -0.04 3.26 3.30 2jpfA12 HIS 74 HB3 0.01 -0.12 0.07 -0.04 3.20 3.12 2jpfA12 HIS 74 HD2 -0.09 -0.07 -0.43 -0.04 6.97 6.34 2jpfA12 HIS 74 HE1 -0.01 -0.03 0.02 -0.04 7.75 7.69 2jpfA12 GLY 75 H 0.14 0.02 0.21 -0.55 8.43 8.25 2jpfA12 GLY 75 HA2 0.07 0.01 0.40 -0.51 4.01 3.98 2jpfA12 GLY 75 HA3 0.05 0.18 0.71 -0.51 4.01 4.43 2jpfA12 THR 76 H 0.12 0.02 -0.46 -0.55 8.28 7.42 2jpfA12 THR 76 HA 0.05 0.15 0.64 -0.75 4.39 4.47 2jpfA12 THR 76 HB 0.05 -0.01 0.03 -0.04 4.32 4.36 2jpfA12 THR 76 HG23 0.12 0.02 -0.04 -0.04 1.22 1.28 2jpfA12 PRO 77 HA 0.04 0.07 0.38 -0.51 4.44 4.41 2jpfA12 PRO 77 HB2 0.05 -0.00 -0.06 -0.04 2.28 2.23 2jpfA12 PRO 77 HB3 -0.00 0.03 0.07 -0.04 2.02 2.07 2jpfA12 PRO 77 HG2 0.10 0.02 0.03 -0.04 2.03 2.14 2jpfA12 PRO 77 HG3 -0.13 0.06 0.04 -0.04 2.03 1.96 2jpfA12 PRO 77 HD2 0.15 -0.23 0.15 -0.04 3.68 3.70 2jpfA12 PRO 77 HD3 0.09 0.15 0.13 -0.04 3.65 3.97 2jpfA12 PRO 78 HA 0.10 -0.05 0.37 -0.51 4.44 4.35 2jpfA12 PRO 78 HB2 0.09 0.10 0.03 -0.04 2.28 2.47 2jpfA12 PRO 78 HB3 0.20 0.01 -0.01 -0.04 2.02 2.17 2jpfA12 PRO 78 HG2 0.08 0.41 -0.12 -0.04 2.03 2.36 2jpfA12 PRO 78 HG3 0.12 -0.03 0.19 -0.04 2.03 2.27 2jpfA12 PRO 78 HD2 0.09 -0.08 -0.92 -0.04 3.68 2.73 2jpfA12 PRO 78 HD3 0.14 0.05 0.05 -0.04 3.65 3.84 2jpfA12 THR 79 H 0.06 0.10 0.32 -0.55 8.28 8.21 2jpfA12 THR 79 HA 0.06 0.22 0.61 -0.75 4.39 4.52 2jpfA12 THR 79 HB 0.05 -0.13 -0.00 -0.04 4.32 4.21 2jpfA12 THR 79 HG23 0.06 -0.05 0.09 -0.04 1.22 1.28 2jpfA12 ALA 80 H 0.11 0.27 0.14 -0.55 8.40 8.38 2jpfA12 ALA 80 HA 0.36 0.08 0.32 -0.75 4.34 4.35 2jpfA12 ALA 80 HB3 0.18 0.04 0.08 -0.04 1.41 1.67 2jpfA12 SER 81 H 0.09 0.06 -0.37 -0.55 8.46 7.69 2jpfA12 SER 81 HA 0.08 0.11 0.44 -0.75 4.49 4.37 2jpfA12 SER 81 HB2 0.05 0.00 0.02 -0.04 3.95 3.98 2jpfA12 SER 81 HB3 0.04 0.05 0.01 -0.04 3.93 3.99 2jpfA12 ASP 82 H 0.06 0.11 -0.16 -0.55 8.40 7.87 2jpfA12 ASP 82 HA 0.02 0.11 0.58 -0.75 4.63 4.59 2jpfA12 ASP 82 HB2 0.04 -0.13 0.39 -0.04 2.71 2.97 2jpfA12 ASP 82 HB3 0.01 -0.05 0.05 -0.04 2.70 2.67 2jpfA12 VAL 83 H 0.06 0.54 0.15 -0.55 8.24 8.44 2jpfA12 VAL 83 HA -0.01 -0.02 0.27 -0.75 4.13 3.62 2jpfA12 VAL 83 HB 0.17 0.05 -0.04 -0.04 2.12 2.26 2jpfA12 VAL 83 HG13 0.29 0.04 -0.02 -0.04 0.97 1.23 2jpfA12 VAL 83 HG23 0.00 -0.04 -0.06 -0.04 0.95 0.82 2jpfA12 VAL 84 H 0.13 0.11 -1.26 -0.55 8.24 6.67 2jpfA12 VAL 84 HA 0.26 -0.04 0.32 -0.75 4.13 3.92 2jpfA12 VAL 84 HB 0.09 0.22 0.12 -0.04 2.12 2.51 2jpfA12 VAL 84 HG13 0.11 -0.04 -0.08 -0.04 0.97 0.92 2jpfA12 VAL 84 HG23 0.13 -0.04 0.10 -0.04 0.95 1.10 2jpfA12 GLY 85 H 0.02 0.42 0.06 -0.55 8.43 8.39 2jpfA12 GLY 85 HA2 -0.05 0.09 0.86 -0.51 4.01 4.40 2jpfA12 GLY 85 HA3 -0.03 -0.02 0.29 -0.51 4.01 3.74 2jpfA12 MET 86 H -0.10 0.50 -0.03 -0.55 8.47 8.29 2jpfA12 MET 86 HA -0.19 0.05 0.45 -0.75 4.52 4.07 2jpfA12 MET 86 HB2 -0.11 -0.05 -0.11 -0.04 2.15 1.84 2jpfA12 MET 86 HB3 -0.19 -0.07 -0.36 -0.04 2.03 1.37 2jpfA12 MET 86 HG2 -0.71 -0.02 -0.40 -0.04 2.63 1.46 2jpfA12 MET 86 HG3 -0.24 0.02 -0.05 -0.04 2.56 2.24 2jpfA12 MET 86 HE3 -0.03 -0.02 -0.18 -0.04 2.10 1.83 2jpfA12 PRO 87 HA -1.02 0.09 0.34 -0.51 4.44 3.34 2jpfA12 PRO 87 HB2 -3.72 -0.28 0.12 -0.04 2.28 -1.64 2jpfA12 PRO 87 HB3 -1.24 0.04 0.09 -0.04 2.02 0.88 2jpfA12 PRO 87 HG2 -1.45 -0.10 -0.24 -0.04 2.03 0.20 2jpfA12 PRO 87 HG3 0.23 0.20 0.04 -0.04 2.03 2.46 2jpfA12 PRO 87 HD2 -0.25 -0.08 -0.49 -0.04 3.68 2.83 2jpfA12 PRO 87 HD3 -0.24 -0.04 0.05 -0.04 3.65 3.38 2jpfA12 GLN 88 H -1.26 0.09 0.13 -0.55 8.47 6.89 2jpfA12 GLN 88 HA -0.23 0.27 0.64 -0.75 4.36 4.29 2jpfA12 GLN 88 HB2 -0.05 -0.01 0.01 -0.04 2.15 2.06 2jpfA12 GLN 88 HB3 -0.10 0.11 0.10 -0.04 2.02 2.09 2jpfA12 GLN 88 HG2 -0.35 0.05 0.15 -0.04 2.40 2.22 2jpfA12 GLN 88 HG3 -0.15 -0.22 0.20 -0.04 2.39 2.18 2jpfA12 GLN 88 HE21 0.40 -0.03 0.06 -0.04 6.97 7.36 2jpfA12 GLN 88 HE22 0.13 0.05 0.03 -0.04 7.69 7.86 2jpfA12 TRP 89 H -0.27 0.13 0.09 -0.55 7.97 7.36 2jpfA12 TRP 89 HA 0.10 -0.05 0.33 -0.75 4.62 4.25 2jpfA12 TRP 89 HB2 0.05 0.00 0.04 -0.04 3.23 3.28 2jpfA12 TRP 89 HB3 0.03 -0.01 0.11 -0.04 3.23 3.32 2jpfA12 TRP 89 HD1 0.09 0.10 -0.23 -0.04 7.22 7.14 2jpfA12 TRP 89 HE1 0.07 0.31 -0.04 -0.04 10.20 10.51 2jpfA12 TRP 89 HE3 -0.03 -0.03 0.09 -0.04 7.59 7.58 2jpfA12 TRP 89 HZ2 -0.03 0.11 0.01 -0.04 7.44 7.49 2jpfA12 TRP 89 HZ3 -0.01 0.03 0.07 -0.04 7.13 7.17 2jpfA12 TRP 89 HH2 -0.02 0.03 0.08 -0.04 7.19 7.24 2jpfA12 GLN 90 H -0.51 -0.03 -1.51 -0.55 8.47 5.87 2jpfA12 GLN 90 HA 0.01 0.13 0.31 -0.75 4.36 4.07 2jpfA12 GLN 90 HB2 -0.24 -0.05 -0.13 -0.04 2.15 1.69 2jpfA12 GLN 90 HB3 -0.19 0.08 0.02 -0.04 2.02 1.89 2jpfA12 GLN 90 HG2 -0.05 -0.11 -0.22 -0.04 2.40 1.98 2jpfA12 GLN 90 HG3 -0.08 -0.07 0.18 -0.04 2.39 2.37 2jpfA12 GLN 90 HE21 -0.05 -0.06 -0.04 -0.04 6.97 6.78 2jpfA12 GLN 90 HE22 -0.06 -0.05 -0.01 -0.04 7.69 7.53 2jpfA12 GLU 91 H -0.01 0.42 -0.11 -0.55 8.60 8.35 2jpfA12 GLU 91 HA -0.07 0.13 0.61 -0.75 4.29 4.21 2jpfA12 GLU 91 HB2 -0.17 0.01 0.15 -0.04 2.09 2.04 2jpfA12 GLU 91 HB3 -0.19 -0.03 -0.02 -0.04 1.99 1.71 2jpfA12 GLU 91 HG2 -0.09 -0.01 0.02 -0.04 2.34 2.22 2jpfA12 GLU 91 HG3 -0.08 0.04 -0.02 -0.04 2.34 2.23 2jpfA12 TYR 92 H 0.14 0.18 -0.04 -0.55 8.29 8.02 2jpfA12 TYR 92 HA -0.03 0.05 0.35 -0.75 4.56 4.17 2jpfA12 TYR 92 HB2 0.06 -0.07 0.18 -0.04 3.06 3.19 2jpfA12 TYR 92 HB3 0.01 -0.01 0.01 -0.04 2.98 2.95 2jpfA12 TYR 92 HD2 0.01 0.06 -0.10 -0.04 7.15 7.08 2jpfA12 TYR 92 HE2 0.00 0.04 -0.03 -0.04 6.85 6.82 2jpfA12 THR 93 H 0.08 0.56 -0.01 -0.55 8.28 8.36 2jpfA12 THR 93 HA -0.63 -0.07 0.34 -0.75 4.39 3.27 2jpfA12 THR 93 HB -0.40 -0.07 0.06 -0.04 4.32 3.87 2jpfA12 THR 93 HG23 -0.06 0.05 -0.13 -0.04 1.22 1.03 2jpfA12 ALA 94 H -0.10 0.36 -0.60 -0.55 8.40 7.51 2jpfA12 ALA 94 HA -0.11 0.02 0.64 -0.75 4.34 4.15 2jpfA12 ALA 94 HB3 -0.05 0.04 0.13 -0.04 1.41 1.49 2jpfA12 MET 95 H -0.08 0.66 0.12 -0.55 8.47 8.63 2jpfA12 MET 95 HA -0.04 -0.04 0.43 -0.75 4.52 4.12 2jpfA12 MET 95 HB2 -0.12 0.03 0.02 -0.04 2.15 2.04 2jpfA12 MET 95 HB3 -0.04 0.01 0.01 -0.04 2.03 1.97 2jpfA12 MET 95 HG2 -0.05 0.00 0.00 -0.04 2.63 2.54 2jpfA12 MET 95 HG3 -0.06 -0.03 0.08 -0.04 2.56 2.51 2jpfA12 MET 95 HE3 -0.12 0.01 -0.04 -0.04 2.10 1.90 2jpfA12 LEU 96 H -0.08 0.40 -0.52 -0.55 8.37 7.62 2jpfA12 LEU 96 HA 0.03 0.06 0.31 -0.75 4.35 4.00 2jpfA12 LEU 96 HB2 -0.13 0.07 0.08 -0.04 1.64 1.63 2jpfA12 LEU 96 HB3 -0.00 -0.02 -0.01 -0.04 1.64 1.56 2jpfA12 LEU 96 HG -0.16 0.22 -0.03 -0.04 1.64 1.63 2jpfA12 LEU 96 HD13 -0.27 -0.04 0.02 -0.04 0.93 0.60 2jpfA12 LEU 96 HD23 0.03 -0.03 -0.14 -0.04 0.89 0.71 2jpfA12 ARG 97 H -0.05 0.24 -0.07 -0.55 8.46 8.02 2jpfA12 ARG 97 HA -0.01 0.10 0.52 -0.75 4.34 4.20 2jpfA12 ARG 97 HB2 -0.08 0.01 0.02 -0.04 1.90 1.81 2jpfA12 ARG 97 HB3 -0.06 -0.02 0.09 -0.04 1.80 1.76 2jpfA12 ARG 97 HG2 -0.05 0.12 0.26 -0.04 1.67 1.96 2jpfA12 ARG 97 HG3 -0.05 -0.00 0.04 -0.04 1.67 1.62 2jpfA12 ARG 97 HD2 -0.09 -0.03 0.11 -0.04 3.22 3.17 2jpfA12 ARG 97 HD3 -0.09 0.02 0.12 -0.04 3.22 3.23 2jpfA12 GLU 98 H 0.01 0.60 -0.01 -0.55 8.60 8.64 2jpfA12 GLU 98 HA 0.07 0.08 0.52 -0.75 4.29 4.20 2jpfA12 GLU 98 HB2 -0.01 0.00 0.10 -0.04 2.09 2.14 2jpfA12 GLU 98 HB3 -0.01 -0.03 0.10 -0.04 1.99 2.02 2jpfA12 GLU 98 HG2 0.01 -0.00 -0.24 -0.04 2.34 2.07 2jpfA12 GLU 98 HG3 0.01 -0.01 0.02 -0.04 2.34 2.31 2jpfA12 ARG 99 H 0.04 0.35 -0.08 -0.55 8.46 8.22 2jpfA12 ARG 99 HA -0.01 0.12 0.72 -0.75 4.34 4.42 2jpfA12 ARG 99 HB2 -0.02 -0.08 0.14 -0.04 1.90 1.90 2jpfA12 ARG 99 HB3 -0.01 0.07 0.15 -0.04 1.80 1.96 2jpfA12 ARG 99 HG2 -0.04 -0.02 0.06 -0.04 1.67 1.63 2jpfA12 ARG 99 HG3 -0.05 -0.08 0.14 -0.04 1.67 1.63 2jpfA12 ARG 99 HD2 -0.04 -0.00 0.01 -0.04 3.22 3.15 2jpfA12 ARG 99 HD3 -0.02 0.03 -0.05 -0.04 3.22 3.14 2jpfA12 PHE 100 H 0.31 0.17 -1.00 -0.55 8.34 7.26 2jpfA12 PHE 100 HA -0.01 0.05 0.40 -0.75 4.62 4.31 2jpfA12 PHE 100 HB2 -0.00 -0.08 0.05 -0.04 3.15 3.07 2jpfA12 PHE 100 HB3 -0.02 0.11 0.21 -0.04 3.06 3.33 2jpfA12 PHE 100 HD2 -0.00 0.12 -0.12 -0.04 7.28 7.23 2jpfA12 PHE 100 HE2 -0.00 0.00 -0.02 -0.04 7.38 7.32 2jpfA12 PHE 100 HZ 0.00 -0.02 -0.01 -0.04 7.32 7.25 2jpfA12 ALA 101 H -1.10 0.19 -0.33 -0.55 8.40 6.62 2jpfA12 ALA 101 HA -0.88 0.04 0.28 -0.75 4.34 3.03 2jpfA12 ALA 101 HB3 -0.48 0.02 0.03 -0.04 1.41 0.93 2jpfA12 GLY 102 H -0.19 0.54 -0.68 -0.55 8.43 7.56 2jpfA12 GLY 102 HA2 -0.09 0.06 0.59 -0.51 4.01 4.06 2jpfA12 GLY 102 HA3 -0.07 0.03 0.33 -0.51 4.01 3.79 2jpfA12 LEU 103 H -0.03 0.32 0.08 -0.55 8.37 8.19 2jpfA12 LEU 103 HA 0.01 0.03 0.56 -0.75 4.35 4.20 2jpfA12 LEU 103 HB2 0.05 0.04 0.18 -0.04 1.64 1.86 2jpfA12 LEU 103 HB3 0.03 -0.09 0.08 -0.04 1.64 1.62 2jpfA12 LEU 103 HG 0.05 0.16 0.15 -0.04 1.64 1.96 2jpfA12 LEU 103 HD13 0.10 0.04 -0.11 -0.04 0.93 0.91 2jpfA12 LEU 103 HD23 0.05 -0.03 -0.04 -0.04 0.89 0.82 2jpfA12 ASP 104 H -0.06 0.20 -1.10 -0.55 8.40 6.89 2jpfA12 ASP 104 HA 0.05 0.00 0.20 -0.75 4.63 4.13 2jpfA12 ASP 104 HB2 -0.06 0.16 0.01 -0.04 2.71 2.78 2jpfA12 ASP 104 HB3 -0.00 -0.04 -0.11 -0.04 2.70 2.50 2jpfA12 THR 105 H 0.01 0.10 -0.53 -0.55 8.28 7.32 2jpfA12 THR 105 HA 0.03 -0.01 0.30 -0.75 4.39 3.96 2jpfA12 THR 105 HB 0.03 -0.03 -0.04 -0.04 4.32 4.24 2jpfA12 THR 105 HG23 0.01 -0.01 0.04 -0.04 1.22 1.22 2jpfA12 ILE 106 H 0.04 0.60 -0.27 -0.55 8.25 8.07 2jpfA12 ILE 106 HA 0.05 0.20 0.58 -0.75 4.18 4.26 2jpfA12 ILE 106 HB 0.05 -0.01 0.07 -0.04 1.89 1.95 2jpfA12 ILE 106 HG12 0.06 0.04 0.08 -0.04 1.49 1.63 2jpfA12 ILE 106 HG13 0.05 -0.07 0.00 -0.04 1.21 1.15 2jpfA12 ILE 106 HG23 0.04 0.07 -0.33 -0.04 0.93 0.68 2jpfA12 ILE 106 HD13 0.05 -0.03 0.04 -0.04 0.88 0.89