============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 13 rings ring int. center anis. iso. HIS 27 0.900 13.733 11.375 1.551 -99.200 -91.000 TRP 31 1.040 12.565 -1.588 1.653 -99.200 -91.000 TRP6 31 1.020 12.088 -2.482 -0.479 -99.200 -91.000 TRP 40 1.040 -5.761 3.015 2.952 -99.200 -91.000 TRP6 40 1.020 -4.956 4.803 4.262 -99.200 -91.000 TYR 45 0.840 8.028 10.290 8.323 -99.200 -91.000 TYR 50 0.840 4.180 4.636 -0.446 -99.200 -91.000 HIS 62 0.900 -17.218 -6.200 0.155 -99.200 -91.000 HIS 63 0.900 -10.752 -8.813 -5.001 -99.200 -91.000 HIS 64 0.900 -19.715 -7.772 -6.056 -99.200 -91.000 HIS 65 0.900 -19.850 -12.589 -1.675 -99.200 -91.000 HIS 66 0.900 -15.188 -9.989 -8.838 -99.200 -91.000 HIS 67 0.900 -13.832 -16.855 -7.997 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2jrrA20 MET 1 HA -0.01 -0.02 0.18 -0.75 4.52 3.92 2jrrA20 MET 1 HB2 -0.01 0.00 0.05 -0.04 2.15 2.16 2jrrA20 MET 1 HB3 -0.01 -0.09 0.07 -0.04 2.03 1.97 2jrrA20 MET 1 HG2 -0.01 0.00 -0.01 -0.04 2.63 2.58 2jrrA20 MET 1 HG3 -0.00 -0.01 -0.03 -0.04 2.56 2.48 2jrrA20 MET 1 HE3 -0.01 0.00 -0.05 -0.04 2.10 2.01 2jrrA20 THR 2 H -0.01 0.12 0.08 -0.55 8.28 7.93 2jrrA20 THR 2 HA -0.01 0.02 0.39 -0.75 4.39 4.04 2jrrA20 THR 2 HB -0.01 -0.12 0.07 -0.04 4.32 4.21 2jrrA20 THR 2 HG23 -0.01 0.02 0.05 -0.04 1.22 1.23 2jrrA20 ILE 3 H -0.01 0.14 0.15 -0.55 8.25 7.97 2jrrA20 ILE 3 HA -0.02 0.23 0.70 -0.75 4.18 4.33 2jrrA20 ILE 3 HB -0.02 -0.02 0.14 -0.04 1.89 1.95 2jrrA20 ILE 3 HG12 -0.01 -0.02 0.02 -0.04 1.49 1.43 2jrrA20 ILE 3 HG13 -0.02 -0.02 -0.36 -0.04 1.21 0.77 2jrrA20 ILE 3 HG23 -0.01 0.03 0.00 -0.04 0.93 0.91 2jrrA20 ILE 3 HD13 -0.02 0.01 -0.03 -0.04 0.88 0.80 2jrrA20 GLN 4 H -0.02 0.01 -0.28 -0.55 8.47 7.63 2jrrA20 GLN 4 HA -0.02 0.01 0.27 -0.75 4.36 3.87 2jrrA20 GLN 4 HB2 -0.03 0.18 0.25 -0.04 2.15 2.50 2jrrA20 GLN 4 HB3 -0.04 -0.02 -0.02 -0.04 2.02 1.89 2jrrA20 GLN 4 HG2 -0.02 -0.02 -0.10 -0.04 2.40 2.21 2jrrA20 GLN 4 HG3 -0.02 0.05 -0.43 -0.04 2.39 1.94 2jrrA20 GLN 4 HE21 -0.03 -0.01 -0.05 -0.04 6.97 6.84 2jrrA20 GLN 4 HE22 -0.02 -0.01 -0.06 -0.04 7.69 7.56 2jrrA20 ALA 5 H -0.03 0.59 0.15 -0.55 8.40 8.56 2jrrA20 ALA 5 HA -0.04 0.05 0.27 -0.75 4.34 3.87 2jrrA20 ALA 5 HB3 -0.03 0.02 0.00 -0.04 1.41 1.37 2jrrA20 PRO 6 HA -0.06 0.07 0.32 -0.51 4.44 4.26 2jrrA20 PRO 6 HB2 -0.11 0.01 0.07 -0.04 2.28 2.21 2jrrA20 PRO 6 HB3 -0.09 0.01 -0.02 -0.04 2.02 1.87 2jrrA20 PRO 6 HG2 -0.09 0.05 0.02 -0.04 2.03 1.97 2jrrA20 PRO 6 HG3 -0.06 0.03 -0.05 -0.04 2.03 1.90 2jrrA20 PRO 6 HD2 -0.06 0.11 0.09 -0.04 3.68 3.78 2jrrA20 PRO 6 HD3 -0.05 0.03 0.12 -0.04 3.65 3.71 2jrrA20 GLU 7 H -0.06 0.33 0.25 -0.55 8.60 8.57 2jrrA20 GLU 7 HA -0.06 0.01 0.35 -0.75 4.29 3.84 2jrrA20 GLU 7 HB2 -0.06 0.11 0.16 -0.04 2.09 2.27 2jrrA20 GLU 7 HB3 -0.09 -0.07 0.18 -0.04 1.99 1.96 2jrrA20 GLU 7 HG2 -0.08 0.05 0.03 -0.04 2.34 2.30 2jrrA20 GLU 7 HG3 -0.12 -0.11 -0.23 -0.04 2.34 1.84 2jrrA20 THR 8 H -0.06 0.13 0.22 -0.55 8.28 8.02 2jrrA20 THR 8 HA -0.08 0.21 0.89 -0.75 4.39 4.65 2jrrA20 THR 8 HB -0.05 -0.03 0.21 -0.04 4.32 4.41 2jrrA20 THR 8 HG23 -0.04 -0.03 -0.14 -0.04 1.22 0.97 2jrrA20 LYS 9 H -0.07 0.88 0.32 -0.55 8.42 8.99 2jrrA20 LYS 9 HA -0.01 0.15 0.75 -0.75 4.32 4.46 2jrrA20 LYS 9 HB2 -0.03 -0.06 0.13 -0.04 1.87 1.87 2jrrA20 LYS 9 HB3 0.04 0.01 -0.01 -0.04 1.79 1.78 2jrrA20 LYS 9 HG2 -0.06 0.04 -0.18 -0.04 1.46 1.21 2jrrA20 LYS 9 HG3 -0.17 0.06 -0.25 -0.04 1.46 1.06 2jrrA20 LYS 9 HD2 -0.20 0.01 -0.08 -0.04 1.69 1.38 2jrrA20 LYS 9 HD3 -0.30 -0.05 -0.14 -0.04 1.68 1.15 2jrrA20 LYS 9 HE2 -0.01 0.03 -0.06 -0.04 2.99 2.90 2jrrA20 LYS 9 HE3 0.03 0.00 -0.06 -0.04 2.99 2.93 2jrrA20 ILE 10 H 0.01 0.27 0.11 -0.55 8.25 8.10 2jrrA20 ILE 10 HA 0.06 0.31 0.69 -0.75 4.18 4.48 2jrrA20 ILE 10 HB 0.02 -0.01 0.20 -0.04 1.89 2.06 2jrrA20 ILE 10 HG12 0.03 -0.03 -0.11 -0.04 1.49 1.34 2jrrA20 ILE 10 HG13 0.01 0.05 -0.07 -0.04 1.21 1.15 2jrrA20 ILE 10 HG23 0.04 -0.01 -0.12 -0.04 0.93 0.80 2jrrA20 ILE 10 HD13 0.01 0.00 -0.01 -0.04 0.88 0.84 2jrrA20 VAL 11 H 0.08 0.68 0.43 -0.55 8.24 8.88 2jrrA20 VAL 11 HA 0.05 0.16 0.79 -0.75 4.13 4.37 2jrrA20 VAL 11 HB 0.06 -0.14 0.09 -0.04 2.12 2.09 2jrrA20 VAL 11 HG13 0.10 0.04 -0.16 -0.04 0.97 0.91 2jrrA20 VAL 11 HG23 0.09 0.06 -0.09 -0.04 0.95 0.98 2jrrA20 ASP 12 H 0.05 0.16 0.17 -0.55 8.40 8.23 2jrrA20 ASP 12 HA 0.05 0.21 0.74 -0.75 4.63 4.87 2jrrA20 ASP 12 HB2 0.04 -0.02 0.09 -0.04 2.71 2.78 2jrrA20 ASP 12 HB3 0.04 0.03 0.17 -0.04 2.70 2.90 2jrrA20 LYS 13 H 0.06 0.02 -0.27 -0.55 8.42 7.67 2jrrA20 LYS 13 HA 0.05 0.21 0.85 -0.75 4.32 4.67 2jrrA20 LYS 13 HB2 0.06 0.02 -0.07 -0.04 1.87 1.84 2jrrA20 LYS 13 HB3 0.08 -0.04 0.06 -0.04 1.79 1.85 2jrrA20 LYS 13 HG2 0.06 0.08 -0.10 -0.04 1.46 1.46 2jrrA20 LYS 13 HG3 0.06 -0.13 -0.14 -0.04 1.46 1.21 2jrrA20 LYS 13 HD2 0.08 0.01 -0.01 -0.04 1.69 1.72 2jrrA20 LYS 13 HD3 0.08 -0.00 0.00 -0.04 1.68 1.72 2jrrA20 LYS 13 HE2 0.19 -0.00 0.03 -0.04 2.99 3.17 2jrrA20 LYS 13 HE3 0.16 0.11 0.07 -0.04 2.99 3.28 2jrrA20 SER 14 H 0.05 0.16 0.14 -0.55 8.46 8.26 2jrrA20 SER 14 HA 0.04 0.17 0.70 -0.75 4.49 4.65 2jrrA20 SER 14 HB2 0.03 -0.01 0.07 -0.04 3.95 4.00 2jrrA20 SER 14 HB3 0.02 0.07 0.13 -0.04 3.93 4.11 2jrrA20 ARG 15 H 0.08 0.02 -0.03 -0.55 8.46 7.98 2jrrA20 ARG 15 HA 0.08 0.48 1.01 -0.75 4.34 5.16 2jrrA20 ARG 15 HB2 0.16 -0.05 0.11 -0.04 1.90 2.08 2jrrA20 ARG 15 HB3 0.28 0.04 -0.09 -0.04 1.80 1.98 2jrrA20 ARG 15 HG2 0.07 0.08 -0.16 -0.04 1.67 1.62 2jrrA20 ARG 15 HG3 0.05 -0.14 -0.24 -0.04 1.67 1.30 2jrrA20 ARG 15 HD2 0.01 -0.02 -0.03 -0.04 3.22 3.13 2jrrA20 ARG 15 HD3 -0.00 0.03 -0.07 -0.04 3.22 3.14 2jrrA20 VAL 16 H -0.04 0.55 0.17 -0.55 8.24 8.36 2jrrA20 VAL 16 HA -0.20 0.15 0.86 -0.75 4.13 4.19 2jrrA20 VAL 16 HB -0.51 -0.02 -0.05 -0.04 2.12 1.50 2jrrA20 VAL 16 HG13 -0.24 0.02 -0.18 -0.04 0.97 0.53 2jrrA20 VAL 16 HG23 -0.02 0.01 -0.34 -0.04 0.95 0.56 2jrrA20 ALA 17 H -0.89 0.16 0.08 -0.55 8.40 7.21 2jrrA20 ALA 17 HA -1.13 0.16 0.58 -0.75 4.34 3.19 2jrrA20 ALA 17 HB3 -1.46 0.00 0.06 -0.04 1.41 -0.04 2jrrA20 CYS 18 H -0.38 0.58 0.48 -0.55 8.50 8.63 2jrrA20 CYS 18 HA -0.12 0.11 0.59 -0.75 4.58 4.40 2jrrA20 CYS 18 HB2 -0.23 0.04 0.10 -0.04 2.97 2.84 2jrrA20 CYS 18 HB3 -0.12 0.11 0.11 -0.04 2.97 3.03 2jrrA20 ASP 19 H -0.07 0.09 0.18 -0.55 8.40 8.04 2jrrA20 ASP 19 HA -0.37 0.20 0.73 -0.75 4.63 4.44 2jrrA20 ASP 19 HB2 -1.06 0.02 0.12 -0.04 2.71 1.74 2jrrA20 ASP 19 HB3 -0.21 0.10 0.02 -0.04 2.70 2.57 2jrrA20 GLY 20 H -0.15 0.09 0.03 -0.55 8.43 7.85 2jrrA20 GLY 20 HA2 -0.35 0.14 1.06 -0.51 4.01 4.35 2jrrA20 GLY 20 HA3 -0.26 -0.08 0.26 -0.51 4.01 3.42 2jrrA20 GLY 21 H -0.58 0.09 0.17 -0.55 8.43 7.57 2jrrA20 GLY 21 HA2 -0.34 0.17 0.84 -0.51 4.01 4.17 2jrrA20 GLY 21 HA3 -0.23 0.13 0.26 -0.51 4.01 3.67 2jrrA20 GLU 22 H -0.29 0.29 0.05 -0.55 8.60 8.10 2jrrA20 GLU 22 HA 0.14 0.12 0.35 -0.75 4.29 4.15 2jrrA20 GLU 22 HB2 0.02 0.27 0.02 -0.04 2.09 2.36 2jrrA20 GLU 22 HB3 -0.02 -0.03 -0.11 -0.04 1.99 1.79 2jrrA20 GLU 22 HG2 0.04 -0.29 -0.03 -0.04 2.34 2.03 2jrrA20 GLU 22 HG3 0.07 0.05 0.13 -0.04 2.34 2.55 2jrrA20 GLY 23 H 0.12 0.21 0.09 -0.55 8.43 8.30 2jrrA20 GLY 23 HA2 0.09 0.11 0.42 -0.51 4.01 4.11 2jrrA20 GLY 23 HA3 0.06 0.08 0.34 -0.51 4.01 3.98 2jrrA20 ALA 24 H 0.03 0.08 -0.12 -0.55 8.40 7.84 2jrrA20 ALA 24 HA 0.02 0.19 0.61 -0.75 4.34 4.40 2jrrA20 ALA 24 HB3 0.01 0.01 0.05 -0.04 1.41 1.45 2jrrA20 LEU 25 H -0.00 0.01 -0.73 -0.55 8.37 7.10 2jrrA20 LEU 25 HA -0.00 0.28 0.76 -0.75 4.35 4.63 2jrrA20 LEU 25 HB2 -0.04 -0.13 -0.03 -0.04 1.64 1.40 2jrrA20 LEU 25 HB3 -0.03 0.05 0.06 -0.04 1.64 1.67 2jrrA20 LEU 25 HG 0.00 -0.12 -0.27 -0.04 1.64 1.21 2jrrA20 LEU 25 HD13 -0.00 0.01 -0.09 -0.04 0.93 0.81 2jrrA20 LEU 25 HD23 0.00 0.07 -0.09 -0.04 0.89 0.83 2jrrA20 GLY 26 H 0.01 0.19 -0.40 -0.55 8.43 7.69 2jrrA20 GLY 26 HA2 0.02 -0.15 0.56 -0.51 4.01 3.93 2jrrA20 GLY 26 HA3 0.08 0.07 0.30 -0.51 4.01 3.96 2jrrA20 HIS 27 H -0.00 0.09 0.31 -0.55 8.41 8.26 2jrrA20 HIS 27 HA -0.06 0.02 0.36 -0.75 4.63 4.20 2jrrA20 HIS 27 HB2 -0.02 0.12 -0.11 -0.04 3.26 3.21 2jrrA20 HIS 27 HB3 -0.02 -0.05 0.19 -0.04 3.20 3.27 2jrrA20 HIS 27 HD2 -0.01 -0.02 0.05 -0.04 6.97 6.95 2jrrA20 HIS 27 HE1 0.02 -0.07 -0.03 -0.04 7.75 7.62 2jrrA20 PRO 28 HA 0.02 0.19 0.54 -0.51 4.44 4.68 2jrrA20 PRO 28 HB2 -0.00 0.02 0.01 -0.04 2.28 2.27 2jrrA20 PRO 28 HB3 -0.01 0.03 -0.18 -0.04 2.02 1.82 2jrrA20 PRO 28 HG2 -0.05 0.00 -0.30 -0.04 2.03 1.64 2jrrA20 PRO 28 HG3 -0.07 0.16 -0.08 -0.04 2.03 2.00 2jrrA20 PRO 28 HD2 -0.11 -0.00 -0.22 -0.04 3.68 3.31 2jrrA20 PRO 28 HD3 -0.10 0.02 -0.07 -0.04 3.65 3.47 2jrrA20 ARG 29 H -0.03 0.06 -0.41 -0.55 8.46 7.54 2jrrA20 ARG 29 HA -0.06 0.03 0.29 -0.75 4.34 3.84 2jrrA20 ARG 29 HB2 0.07 0.11 -0.29 -0.04 1.90 1.76 2jrrA20 ARG 29 HB3 0.19 -0.03 0.12 -0.04 1.80 2.03 2jrrA20 ARG 29 HG2 0.01 0.01 -0.05 -0.04 1.67 1.60 2jrrA20 ARG 29 HG3 0.09 0.00 -0.07 -0.04 1.67 1.65 2jrrA20 ARG 29 HD2 -0.05 -0.01 -0.10 -0.04 3.22 3.02 2jrrA20 ARG 29 HD3 0.00 0.00 -0.05 -0.04 3.22 3.14 2jrrA20 VAL 30 H -0.12 0.30 0.00 -0.55 8.24 7.86 2jrrA20 VAL 30 HA 0.11 0.20 0.82 -0.75 4.13 4.51 2jrrA20 VAL 30 HB -0.01 0.02 -0.09 -0.04 2.12 2.00 2jrrA20 VAL 30 HG13 -0.04 0.00 -0.28 -0.04 0.97 0.61 2jrrA20 VAL 30 HG23 -0.13 0.06 -0.12 -0.04 0.95 0.71 2jrrA20 TRP 31 H 0.34 0.23 0.07 -0.55 7.97 8.06 2jrrA20 TRP 31 HA -0.09 0.23 0.86 -0.75 4.62 4.86 2jrrA20 TRP 31 HB2 -0.04 0.01 0.08 -0.04 3.23 3.23 2jrrA20 TRP 31 HB3 -0.06 0.01 -0.17 -0.04 3.23 2.97 2jrrA20 TRP 31 HD1 -0.04 0.05 -0.26 -0.04 7.22 6.93 2jrrA20 TRP 31 HE1 -0.02 0.05 -0.14 -0.04 10.20 10.04 2jrrA20 TRP 31 HE3 -0.05 -0.01 -0.41 -0.04 7.59 7.08 2jrrA20 TRP 31 HZ2 -0.02 0.02 -0.05 -0.04 7.44 7.36 2jrrA20 TRP 31 HZ3 -0.03 0.09 -0.05 -0.04 7.13 7.10 2jrrA20 TRP 31 HH2 -0.01 0.01 -0.02 -0.04 7.19 7.12 2jrrA20 LEU 32 H -0.11 0.58 0.32 -0.55 8.37 8.61 2jrrA20 LEU 32 HA 0.01 0.13 0.75 -0.75 4.35 4.49 2jrrA20 LEU 32 HB2 -0.20 0.01 0.10 -0.04 1.64 1.51 2jrrA20 LEU 32 HB3 -0.05 0.04 -0.03 -0.04 1.64 1.56 2jrrA20 LEU 32 HG 0.01 0.03 0.01 -0.04 1.64 1.65 2jrrA20 LEU 32 HD13 -0.05 -0.01 -0.19 -0.04 0.93 0.63 2jrrA20 LEU 32 HD23 0.05 -0.01 -0.04 -0.04 0.89 0.85 2jrrA20 GLN 33 H -0.00 0.15 0.18 -0.55 8.47 8.25 2jrrA20 GLN 33 HA 0.02 0.26 0.87 -0.75 4.36 4.75 2jrrA20 GLN 33 HB2 0.01 0.02 -0.00 -0.04 2.15 2.14 2jrrA20 GLN 33 HB3 -0.01 -0.03 0.12 -0.04 2.02 2.06 2jrrA20 GLN 33 HG2 -0.01 -0.04 -0.10 -0.04 2.40 2.21 2jrrA20 GLN 33 HG3 -0.01 0.05 -0.42 -0.04 2.39 1.97 2jrrA20 GLN 33 HE21 0.00 0.10 -0.07 -0.04 6.97 6.97 2jrrA20 GLN 33 HE22 0.01 -0.06 -0.07 -0.04 7.69 7.53 2jrrA20 ILE 34 H 0.01 0.81 0.29 -0.55 8.25 8.81 2jrrA20 ILE 34 HA -0.02 0.15 0.69 -0.75 4.18 4.24 2jrrA20 ILE 34 HB 0.04 -0.05 0.18 -0.04 1.89 2.02 2jrrA20 ILE 34 HG12 0.09 -0.01 -0.12 -0.04 1.49 1.42 2jrrA20 ILE 34 HG13 0.03 0.09 -0.08 -0.04 1.21 1.21 2jrrA20 ILE 34 HG23 0.06 -0.04 -0.34 -0.04 0.93 0.57 2jrrA20 ILE 34 HD13 0.11 0.01 -0.19 -0.04 0.88 0.77 2jrrA20 PRO 35 HA -0.03 0.14 0.51 -0.51 4.44 4.55 2jrrA20 PRO 35 HB2 -0.07 -0.16 0.12 -0.04 2.28 2.12 2jrrA20 PRO 35 HB3 -0.07 0.15 0.11 -0.04 2.02 2.17 2jrrA20 PRO 35 HG2 -0.18 -0.37 0.28 -0.04 2.03 1.72 2jrrA20 PRO 35 HG3 -0.18 0.16 0.19 -0.04 2.03 2.16 2jrrA20 PRO 35 HD2 -0.15 0.09 0.26 -0.04 3.68 3.85 2jrrA20 PRO 35 HD3 -0.11 0.44 0.34 -0.04 3.65 4.28 2jrrA20 GLU 36 H -0.02 0.23 0.16 -0.55 8.60 8.43 2jrrA20 GLU 36 HA 0.01 0.08 0.52 -0.75 4.29 4.14 2jrrA20 GLU 36 HB2 -0.01 -0.01 0.09 -0.04 2.09 2.12 2jrrA20 GLU 36 HB3 -0.00 0.06 0.09 -0.04 1.99 2.10 2jrrA20 GLU 36 HG2 -0.00 0.00 0.01 -0.04 2.34 2.31 2jrrA20 GLU 36 HG3 -0.01 0.04 0.02 -0.04 2.34 2.35 2jrrA20 ASP 37 H -0.04 -0.07 -0.44 -0.55 8.40 7.30 2jrrA20 ASP 37 HA -0.02 0.15 0.59 -0.75 4.63 4.60 2jrrA20 ASP 37 HB2 -0.04 0.01 0.09 -0.04 2.71 2.72 2jrrA20 ASP 37 HB3 -0.08 -0.11 0.13 -0.04 2.70 2.60 2jrrA20 THR 38 H -0.12 0.02 0.00 -0.55 8.28 7.64 2jrrA20 THR 38 HA 0.01 0.18 0.62 -0.75 4.39 4.45 2jrrA20 THR 38 HB -0.88 0.02 0.05 -0.04 4.32 3.47 2jrrA20 THR 38 HG23 -0.31 -0.00 0.03 -0.04 1.22 0.89 2jrrA20 GLY 39 H -0.08 0.43 0.22 -0.55 8.43 8.45 2jrrA20 GLY 39 HA2 0.08 0.05 0.33 -0.51 4.01 3.95 2jrrA20 GLY 39 HA3 0.18 -0.02 0.86 -0.51 4.01 4.53 2jrrA20 TRP 40 H -0.23 0.13 0.08 -0.55 7.97 7.39 2jrrA20 TRP 40 HA 0.06 0.28 0.85 -0.75 4.62 5.06 2jrrA20 TRP 40 HB2 0.04 0.03 -0.12 -0.04 3.23 3.14 2jrrA20 TRP 40 HB3 0.04 0.00 -0.27 -0.04 3.23 2.95 2jrrA20 TRP 40 HD1 0.03 0.08 -0.37 -0.04 7.22 6.91 2jrrA20 TRP 40 HE1 0.02 0.06 -0.06 -0.04 10.20 10.18 2jrrA20 TRP 40 HE3 0.03 0.02 -0.43 -0.04 7.59 7.17 2jrrA20 TRP 40 HZ2 0.01 0.02 -0.05 -0.04 7.44 7.38 2jrrA20 TRP 40 HZ3 0.01 -0.04 -0.16 -0.04 7.13 6.90 2jrrA20 TRP 40 HH2 0.01 0.01 -0.07 -0.04 7.19 7.10 2jrrA20 VAL 41 H 0.39 0.57 0.29 -0.55 8.24 8.94 2jrrA20 VAL 41 HA -0.13 0.11 0.63 -0.75 4.13 3.99 2jrrA20 VAL 41 HB -0.02 0.11 -0.07 -0.04 2.12 2.09 2jrrA20 VAL 41 HG13 0.18 -0.00 -0.14 -0.04 0.97 0.98 2jrrA20 VAL 41 HG23 0.02 0.01 0.07 -0.04 0.95 1.01 2jrrA20 GLU 42 H 0.16 0.20 0.20 -0.55 8.60 8.61 2jrrA20 GLU 42 HA 0.21 0.32 1.17 -0.75 4.29 5.24 2jrrA20 GLU 42 HB2 0.15 0.00 -0.10 -0.04 2.09 2.10 2jrrA20 GLU 42 HB3 0.43 0.01 -0.15 -0.04 1.99 2.24 2jrrA20 GLU 42 HG2 0.27 -0.03 0.05 -0.04 2.34 2.59 2jrrA20 GLU 42 HG3 0.14 -0.01 -0.11 -0.04 2.34 2.32 2jrrA20 CYS 43 H 0.10 0.57 0.27 -0.55 8.50 8.90 2jrrA20 CYS 43 HA 0.20 0.27 0.95 -0.75 4.58 5.24 2jrrA20 CYS 43 HB2 0.31 0.08 0.12 -0.04 2.97 3.45 2jrrA20 CYS 43 HB3 0.12 0.01 0.24 -0.04 2.97 3.28 2jrrA20 PRO 44 HA -0.07 0.12 0.32 -0.51 4.44 4.30 2jrrA20 PRO 44 HB2 -0.28 0.06 0.05 -0.04 2.28 2.06 2jrrA20 PRO 44 HB3 -0.11 0.04 0.04 -0.04 2.02 1.95 2jrrA20 PRO 44 HG2 -0.92 0.02 -0.06 -0.04 2.03 1.04 2jrrA20 PRO 44 HG3 -0.19 0.08 0.03 -0.04 2.03 1.91 2jrrA20 PRO 44 HD2 0.04 0.06 0.20 -0.04 3.68 3.94 2jrrA20 PRO 44 HD3 0.02 0.37 0.13 -0.04 3.65 4.13 2jrrA20 TYR 45 H 0.07 -0.05 -0.60 -0.55 8.29 7.16 2jrrA20 TYR 45 HA 0.03 0.21 0.56 -0.75 4.56 4.61 2jrrA20 TYR 45 HB2 0.01 -0.16 0.06 -0.04 3.06 2.93 2jrrA20 TYR 45 HB3 0.04 0.09 -0.05 -0.04 2.98 3.01 2jrrA20 TYR 45 HD2 0.02 -0.01 -0.12 -0.04 7.15 7.00 2jrrA20 TYR 45 HE2 0.02 0.02 -0.18 -0.04 6.85 6.67 2jrrA20 CYS 46 H 0.19 -0.02 -0.02 -0.55 8.50 8.10 2jrrA20 CYS 46 HA 0.09 0.27 0.81 -0.75 4.58 5.00 2jrrA20 CYS 46 HB2 0.17 -0.01 -0.03 -0.04 2.97 3.05 2jrrA20 CYS 46 HB3 0.08 -0.08 -0.02 -0.04 2.97 2.92 2jrrA20 ASP 47 H 0.06 -0.03 -0.28 -0.55 8.40 7.60 2jrrA20 ASP 47 HA 0.00 0.12 0.40 -0.75 4.63 4.40 2jrrA20 ASP 47 HB2 -0.00 0.24 0.04 -0.04 2.71 2.95 2jrrA20 ASP 47 HB3 -0.02 -0.04 0.02 -0.04 2.70 2.61 2jrrA20 CYS 48 H -0.03 0.15 0.18 -0.55 8.50 8.25 2jrrA20 CYS 48 HA -0.18 0.16 0.50 -0.75 4.58 4.31 2jrrA20 CYS 48 HB2 -0.15 -0.18 -0.01 -0.04 2.97 2.59 2jrrA20 CYS 48 HB3 -0.69 0.02 -0.06 -0.04 2.97 2.20 2jrrA20 LYS 49 H -0.20 0.69 0.21 -0.55 8.42 8.56 2jrrA20 LYS 49 HA 0.01 0.16 1.03 -0.75 4.32 4.77 2jrrA20 LYS 49 HB2 -0.07 -0.07 -0.06 -0.04 1.87 1.63 2jrrA20 LYS 49 HB3 -0.11 0.19 0.08 -0.04 1.79 1.91 2jrrA20 LYS 49 HG2 0.02 -0.06 -0.38 -0.04 1.46 1.00 2jrrA20 LYS 49 HG3 0.15 -0.02 -0.20 -0.04 1.46 1.35 2jrrA20 LYS 49 HD2 -0.38 -0.01 -0.13 -0.04 1.69 1.13 2jrrA20 LYS 49 HD3 -0.23 0.04 -0.13 -0.04 1.68 1.33 2jrrA20 LYS 49 HE2 -0.39 -0.03 -0.18 -0.04 2.99 2.34 2jrrA20 LYS 49 HE3 -1.49 -0.03 -0.17 -0.04 2.99 1.26 2jrrA20 TYR 50 H 0.20 0.80 0.35 -0.55 8.29 9.09 2jrrA20 TYR 50 HA 0.06 0.16 0.75 -0.75 4.56 4.77 2jrrA20 TYR 50 HB2 0.07 -0.07 0.16 -0.04 3.06 3.19 2jrrA20 TYR 50 HB3 0.04 0.04 0.00 -0.04 2.98 3.03 2jrrA20 TYR 50 HD2 0.03 0.07 -0.10 -0.04 7.15 7.10 2jrrA20 TYR 50 HE2 -0.01 -0.02 -0.11 -0.04 6.85 6.67 2jrrA20 VAL 51 H 0.11 0.42 0.16 -0.55 8.24 8.38 2jrrA20 VAL 51 HA 0.24 0.14 0.97 -0.75 4.13 4.72 2jrrA20 VAL 51 HB 0.06 -0.04 -0.11 -0.04 2.12 1.99 2jrrA20 VAL 51 HG13 0.10 0.02 -0.24 -0.04 0.97 0.81 2jrrA20 VAL 51 HG23 0.04 0.02 -0.21 -0.04 0.95 0.76 2jrrA20 LEU 52 H 0.16 0.53 0.28 -0.55 8.37 8.80 2jrrA20 LEU 52 HA 0.09 0.22 0.62 -0.75 4.35 4.52 2jrrA20 LEU 52 HB2 0.08 0.03 -0.03 -0.04 1.64 1.69 2jrrA20 LEU 52 HB3 0.09 -0.08 0.13 -0.04 1.64 1.74 2jrrA20 LEU 52 HG 0.06 -0.05 -0.51 -0.04 1.64 1.09 2jrrA20 LEU 52 HD13 0.05 0.07 -0.36 -0.04 0.93 0.66 2jrrA20 LEU 52 HD23 0.04 -0.02 -0.17 -0.04 0.89 0.70 2jrrA20 LYS 53 H 0.07 0.80 0.29 -0.55 8.42 9.02 2jrrA20 LYS 53 HA 0.06 -0.04 0.49 -0.75 4.32 4.08 2jrrA20 LYS 53 HB2 0.05 0.01 -0.08 -0.04 1.87 1.81 2jrrA20 LYS 53 HB3 0.05 0.02 0.07 -0.04 1.79 1.89 2jrrA20 LYS 53 HG2 0.05 0.01 -0.22 -0.04 1.46 1.26 2jrrA20 LYS 53 HG3 0.04 -0.02 -0.05 -0.04 1.46 1.40 2jrrA20 LYS 53 HD2 0.03 0.03 -0.08 -0.04 1.69 1.63 2jrrA20 LYS 53 HD3 0.03 -0.03 -0.06 -0.04 1.68 1.58 2jrrA20 LYS 53 HE2 0.03 -0.00 -0.05 -0.04 2.99 2.92 2jrrA20 LYS 53 HE3 0.02 0.01 -0.04 -0.04 2.99 2.94 2jrrA20 GLY 54 H 0.09 0.13 0.22 -0.55 8.43 8.32 2jrrA20 GLY 54 HA2 0.17 0.03 0.34 -0.51 4.01 4.03 2jrrA20 GLY 54 HA3 0.09 0.21 0.80 -0.51 4.01 4.60 2jrrA20 SER 55 H 0.09 0.38 -0.04 -0.55 8.46 8.35 2jrrA20 SER 55 HA 0.04 0.20 0.54 -0.75 4.49 4.52 2jrrA20 SER 55 HB2 0.08 -0.07 0.22 -0.04 3.95 4.14 2jrrA20 SER 55 HB3 0.07 0.07 0.07 -0.04 3.93 4.10 2jrrA20 LYS 56 H 0.10 0.24 0.12 -0.55 8.42 8.33 2jrrA20 LYS 56 HA 0.15 0.00 0.40 -0.75 4.32 4.12 2jrrA20 LYS 56 HB2 0.12 0.17 0.02 -0.04 1.87 2.15 2jrrA20 LYS 56 HB3 0.15 -0.04 0.09 -0.04 1.79 1.94 2jrrA20 LYS 56 HG2 0.14 0.00 -0.12 -0.04 1.46 1.45 2jrrA20 LYS 56 HG3 0.08 0.00 0.03 -0.04 1.46 1.53 2jrrA20 LYS 56 HD2 0.12 -0.05 0.05 -0.04 1.69 1.77 2jrrA20 LYS 56 HD3 0.07 0.03 0.03 -0.04 1.68 1.77 2jrrA20 LYS 56 HE2 0.09 -0.04 0.00 -0.04 2.99 3.01 2jrrA20 LYS 56 HE3 0.04 -0.02 0.06 -0.04 2.99 3.03 2jrrA20 ALA 57 H 0.15 0.03 -0.20 -0.55 8.40 7.84 2jrrA20 ALA 57 HA 0.12 0.15 0.34 -0.75 4.34 4.20 2jrrA20 ALA 57 HB3 0.23 0.04 -0.02 -0.04 1.41 1.62 2jrrA20 ASP 58 H 0.10 0.09 -0.12 -0.55 8.40 7.93 2jrrA20 ASP 58 HA 0.03 0.15 0.47 -0.75 4.63 4.53 2jrrA20 ASP 58 HB2 0.06 0.01 -0.06 -0.04 2.71 2.69 2jrrA20 ASP 58 HB3 0.07 -0.09 0.07 -0.04 2.70 2.71 2jrrA20 ALA 59 H 0.10 0.17 -0.37 -0.55 8.40 7.75 2jrrA20 ALA 59 HA 0.04 0.11 0.42 -0.75 4.34 4.15 2jrrA20 ALA 59 HB3 0.12 0.01 0.04 -0.04 1.41 1.54 2jrrA20 LEU 60 H 0.07 0.49 -0.22 -0.55 8.37 8.17 2jrrA20 LEU 60 HA 0.05 0.09 0.38 -0.75 4.35 4.11 2jrrA20 LEU 60 HB2 0.00 0.23 0.15 -0.04 1.64 1.98 2jrrA20 LEU 60 HB3 0.01 -0.06 0.07 -0.04 1.64 1.62 2jrrA20 LEU 60 HG 0.01 0.10 -0.45 -0.04 1.64 1.26 2jrrA20 LEU 60 HD13 -0.01 -0.02 -0.04 -0.04 0.93 0.82 2jrrA20 LEU 60 HD23 0.00 -0.01 0.05 -0.04 0.89 0.89 2jrrA20 GLU 61 H -0.01 0.48 -1.02 -0.55 8.60 7.50 2jrrA20 GLU 61 HA -0.06 0.17 0.56 -0.75 4.29 4.21 2jrrA20 GLU 61 HB2 -0.10 -0.06 -0.21 -0.04 2.09 1.68 2jrrA20 GLU 61 HB3 -0.14 -0.01 0.03 -0.04 1.99 1.84 2jrrA20 GLU 61 HG2 -0.10 -0.01 -0.03 -0.04 2.34 2.16 2jrrA20 GLU 61 HG3 -0.06 0.28 0.04 -0.04 2.34 2.56 2jrrA20 HIS 62 H 0.09 0.20 -0.82 -0.55 8.41 7.34 2jrrA20 HIS 62 HA 0.08 0.01 0.24 -0.75 4.63 4.21 2jrrA20 HIS 62 HB2 0.04 -0.00 0.19 -0.04 3.26 3.45 2jrrA20 HIS 62 HB3 0.04 0.05 0.03 -0.04 3.20 3.27 2jrrA20 HIS 62 HD2 0.01 0.00 -0.21 -0.04 6.97 6.73 2jrrA20 HIS 62 HE1 -0.25 -0.07 0.03 -0.04 7.75 7.42 2jrrA20 HIS 63 H 0.07 -0.04 -0.53 -0.55 8.41 7.36 2jrrA20 HIS 63 HA 0.08 -0.01 0.22 -0.75 4.63 4.17 2jrrA20 HIS 63 HB2 0.09 -0.10 -0.37 -0.04 3.26 2.84 2jrrA20 HIS 63 HB3 0.09 0.12 0.14 -0.04 3.20 3.50 2jrrA20 HIS 63 HD2 0.19 -0.00 -0.05 -0.04 6.97 7.07 2jrrA20 HIS 63 HE1 0.06 -0.05 0.06 -0.04 7.75 7.78 2jrrA20 HIS 64 H -0.18 0.34 -0.80 -0.55 8.41 7.23 2jrrA20 HIS 64 HA -0.46 -0.01 0.30 -0.75 4.63 3.72 2jrrA20 HIS 64 HB2 -0.33 -0.00 -0.23 -0.04 3.26 2.66 2jrrA20 HIS 64 HB3 -0.46 0.18 -0.24 -0.04 3.20 2.65 2jrrA20 HIS 64 HD2 -0.49 0.07 -0.37 -0.04 6.97 6.13 2jrrA20 HIS 64 HE1 -0.07 -0.03 0.00 -0.04 7.75 7.61 2jrrA20 HIS 65 H -0.78 0.10 0.09 -0.55 8.41 7.27 2jrrA20 HIS 65 HA -0.04 0.01 0.49 -0.75 4.63 4.33 2jrrA20 HIS 65 HB2 -0.30 -0.01 0.19 -0.04 3.26 3.11 2jrrA20 HIS 65 HB3 -0.08 0.05 0.04 -0.04 3.20 3.17 2jrrA20 HIS 65 HD2 0.02 0.02 0.01 -0.04 6.97 6.97 2jrrA20 HIS 65 HE1 -0.01 -0.01 0.02 -0.04 7.75 7.71 2jrrA20 HIS 66 H 0.17 0.22 0.29 -0.55 8.41 8.55 2jrrA20 HIS 66 HA 0.03 0.17 0.82 -0.75 4.63 4.90 2jrrA20 HIS 66 HB2 0.04 -0.01 0.09 -0.04 3.26 3.33 2jrrA20 HIS 66 HB3 -0.16 -0.05 0.12 -0.04 3.20 3.07 2jrrA20 HIS 66 HD2 -0.16 0.00 0.08 -0.04 6.97 6.85 2jrrA20 HIS 66 HE1 -0.11 -0.07 -0.03 -0.04 7.75 7.50 2jrrA20 HIS 67 H 0.22 0.07 -0.09 -0.55 8.41 8.06 2jrrA20 HIS 67 HA 0.06 0.27 0.63 -0.75 4.63 4.84 2jrrA20 HIS 67 HB2 0.07 -0.02 0.04 -0.04 3.26 3.32 2jrrA20 HIS 67 HB3 0.04 0.02 0.05 -0.04 3.20 3.27 2jrrA20 HIS 67 HD2 0.04 -0.01 -0.00 -0.04 6.97 6.96 2jrrA20 HIS 67 HE1 0.09 0.01 -0.06 -0.04 7.75 7.76