============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 7 rings ring int. center anis. iso. TYR 37 0.840 -2.592 -5.515 2.181 -99.200 -91.000 TRP 38 1.040 -7.807 -11.386 -2.289 -99.200 -91.000 TRP6 38 1.020 -9.857 -10.727 -3.254 -99.200 -91.000 PHE 39 1.000 -8.101 -5.501 -0.477 -99.200 -91.000 TYR 48 0.840 -11.100 -1.633 -5.676 -99.200 -91.000 TYR 50 0.840 -15.124 -1.988 4.255 -99.200 -91.000 TYR 51 0.840 -6.390 0.795 -1.710 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1x4pA4 GLY 1 HA2 -0.00 -0.02 0.16 -0.51 4.01 3.64 1x4pA4 GLY 1 HA3 0.00 -0.05 0.18 -0.51 4.01 3.63 1x4pA4 SER 2 H 0.00 0.11 0.03 -0.55 8.46 8.05 1x4pA4 SER 2 HA 0.00 0.27 0.82 -0.75 4.49 4.82 1x4pA4 SER 2 HB2 -0.00 -0.03 0.07 -0.04 3.95 3.96 1x4pA4 SER 2 HB3 0.00 -0.03 0.20 -0.04 3.93 4.07 1x4pA4 SER 3 H 0.00 0.25 -0.44 -0.55 8.46 7.72 1x4pA4 SER 3 HA 0.00 0.12 0.93 -0.75 4.49 4.78 1x4pA4 SER 3 HB2 0.00 -0.04 -0.04 -0.04 3.95 3.83 1x4pA4 SER 3 HB3 0.00 0.04 0.10 -0.04 3.93 4.04 1x4pA4 GLY 4 H 0.00 0.13 -0.05 -0.55 8.43 7.96 1x4pA4 GLY 4 HA2 0.00 -0.07 0.35 -0.51 4.01 3.78 1x4pA4 GLY 4 HA3 0.00 0.23 0.69 -0.51 4.01 4.42 1x4pA4 SER 5 H 0.00 0.09 0.12 -0.55 8.46 8.12 1x4pA4 SER 5 HA 0.00 0.03 0.39 -0.75 4.49 4.16 1x4pA4 SER 5 HB2 -0.00 0.02 0.13 -0.04 3.95 4.06 1x4pA4 SER 5 HB3 -0.01 -0.06 -0.03 -0.04 3.93 3.80 1x4pA4 SER 6 H 0.00 0.14 0.11 -0.55 8.46 8.17 1x4pA4 SER 6 HA -0.01 0.07 0.76 -0.75 4.49 4.56 1x4pA4 SER 6 HB2 0.03 -0.01 0.09 -0.04 3.95 4.01 1x4pA4 SER 6 HB3 0.02 0.20 -0.16 -0.04 3.93 3.95 1x4pA4 GLY 7 H -0.04 0.14 0.11 -0.55 8.43 8.10 1x4pA4 GLY 7 HA2 -0.09 0.25 0.70 -0.51 4.01 4.36 1x4pA4 GLY 7 HA3 -0.08 0.03 0.40 -0.51 4.01 3.85 1x4pA4 VAL 8 H -0.21 0.26 0.17 -0.55 8.24 7.91 1x4pA4 VAL 8 HA -0.41 0.07 0.47 -0.75 4.13 3.51 1x4pA4 VAL 8 HB -0.68 0.03 0.10 -0.04 2.12 1.53 1x4pA4 VAL 8 HG13 -1.25 0.02 0.01 -0.04 0.97 -0.30 1x4pA4 VAL 8 HG23 -0.15 0.02 0.02 -0.04 0.95 0.80 1x4pA4 GLY 9 H -0.09 -0.02 -0.61 -0.55 8.43 7.17 1x4pA4 GLY 9 HA2 0.00 0.12 0.32 -0.51 4.01 3.94 1x4pA4 GLY 9 HA3 -0.02 0.07 0.21 -0.51 4.01 3.76 1x4pA4 THR 10 H -0.04 0.26 -0.23 -0.55 8.28 7.73 1x4pA4 THR 10 HA 0.04 0.14 0.44 -0.75 4.39 4.26 1x4pA4 THR 10 HB 0.01 0.01 0.14 -0.04 4.32 4.44 1x4pA4 THR 10 HG23 0.11 0.01 -0.07 -0.04 1.22 1.23 1x4pA4 ILE 11 H -0.03 0.15 -0.06 -0.55 8.25 7.76 1x4pA4 ILE 11 HA 0.19 0.05 0.42 -0.75 4.18 4.08 1x4pA4 ILE 11 HB -0.04 0.05 0.19 -0.04 1.89 2.04 1x4pA4 ILE 11 HG12 -0.49 0.10 0.11 -0.04 1.49 1.17 1x4pA4 ILE 11 HG13 -0.09 -0.03 0.11 -0.04 1.21 1.17 1x4pA4 ILE 11 HG23 0.14 -0.02 -0.09 -0.04 0.93 0.92 1x4pA4 ILE 11 HD13 -0.67 -0.00 0.14 -0.04 0.88 0.30 1x4pA4 ASP 12 H 0.07 0.54 -0.09 -0.55 8.40 8.37 1x4pA4 ASP 12 HA 0.08 -0.01 0.28 -0.75 4.63 4.23 1x4pA4 ASP 12 HB2 0.10 0.05 0.09 -0.04 2.71 2.91 1x4pA4 ASP 12 HB3 0.05 0.12 -0.05 -0.04 2.70 2.78 1x4pA4 GLN 13 H 0.06 0.24 -0.84 -0.55 8.47 7.39 1x4pA4 GLN 13 HA 0.04 0.10 0.67 -0.75 4.36 4.41 1x4pA4 GLN 13 HB2 0.06 0.17 0.17 -0.04 2.15 2.51 1x4pA4 GLN 13 HB3 0.05 -0.05 0.02 -0.04 2.02 2.00 1x4pA4 GLN 13 HG2 0.03 -0.02 0.00 -0.04 2.40 2.37 1x4pA4 GLN 13 HG3 0.03 -0.03 -0.06 -0.04 2.39 2.29 1x4pA4 GLN 13 HE21 0.02 -0.00 -0.02 -0.04 6.97 6.93 1x4pA4 GLN 13 HE22 0.02 -0.04 -0.03 -0.04 7.69 7.60 1x4pA4 LEU 14 H 0.10 0.44 0.19 -0.55 8.37 8.55 1x4pA4 LEU 14 HA 0.06 0.03 0.46 -0.75 4.35 4.15 1x4pA4 LEU 14 HB2 0.16 0.01 0.06 -0.04 1.64 1.83 1x4pA4 LEU 14 HB3 0.17 -0.06 0.24 -0.04 1.64 1.95 1x4pA4 LEU 14 HG 0.09 0.02 -0.30 -0.04 1.64 1.42 1x4pA4 LEU 14 HD13 -0.17 -0.00 -0.02 -0.04 0.93 0.71 1x4pA4 LEU 14 HD23 -0.28 -0.01 -0.04 -0.04 0.89 0.52 1x4pA4 VAL 15 H 0.10 0.59 0.03 -0.55 8.24 8.41 1x4pA4 VAL 15 HA 0.02 0.04 0.28 -0.75 4.13 3.72 1x4pA4 VAL 15 HB 0.03 0.06 -0.11 -0.04 2.12 2.06 1x4pA4 VAL 15 HG13 -0.06 -0.01 -0.47 -0.04 0.97 0.38 1x4pA4 VAL 15 HG23 0.03 -0.01 -0.11 -0.04 0.95 0.82 1x4pA4 LYS 16 H 0.02 0.22 -0.60 -0.55 8.42 7.52 1x4pA4 LYS 16 HA -0.01 0.06 0.34 -0.75 4.32 3.96 1x4pA4 LYS 16 HB2 0.00 -0.03 0.10 -0.04 1.87 1.90 1x4pA4 LYS 16 HB3 0.01 0.14 0.13 -0.04 1.79 2.03 1x4pA4 LYS 16 HG2 0.02 0.19 0.00 -0.04 1.46 1.63 1x4pA4 LYS 16 HG3 0.01 -0.10 -0.24 -0.04 1.46 1.08 1x4pA4 LYS 16 HD2 0.01 -0.02 0.06 -0.04 1.69 1.70 1x4pA4 LYS 16 HD3 0.02 0.02 0.13 -0.04 1.68 1.81 1x4pA4 LYS 16 HE2 0.01 -0.04 0.00 -0.04 2.99 2.93 1x4pA4 LYS 16 HE3 0.01 -0.02 -0.04 -0.04 2.99 2.90 1x4pA4 ARG 17 H 0.02 0.46 -0.28 -0.55 8.46 8.11 1x4pA4 ARG 17 HA 0.00 -0.03 0.46 -0.75 4.34 4.01 1x4pA4 ARG 17 HB2 0.01 0.09 0.19 -0.04 1.90 2.15 1x4pA4 ARG 17 HB3 0.01 -0.11 -0.02 -0.04 1.80 1.63 1x4pA4 ARG 17 HG2 0.02 -0.05 0.03 -0.04 1.67 1.63 1x4pA4 ARG 17 HG3 0.03 0.26 0.23 -0.04 1.67 2.15 1x4pA4 ARG 17 HD2 0.03 -0.05 -0.02 -0.04 3.22 3.14 1x4pA4 ARG 17 HD3 0.02 -0.04 -0.06 -0.04 3.22 3.09 1x4pA4 VAL 18 H 0.01 0.43 -0.02 -0.55 8.24 8.10 1x4pA4 VAL 18 HA -0.00 0.03 0.33 -0.75 4.13 3.72 1x4pA4 VAL 18 HB -0.01 0.02 0.05 -0.04 2.12 2.13 1x4pA4 VAL 18 HG13 0.05 -0.04 -0.02 -0.04 0.97 0.92 1x4pA4 VAL 18 HG23 -0.04 0.02 0.01 -0.04 0.95 0.90 1x4pA4 ILE 19 H -0.02 0.18 -0.80 -0.55 8.25 7.06 1x4pA4 ILE 19 HA -0.03 0.12 0.59 -0.75 4.18 4.10 1x4pA4 ILE 19 HB -0.02 0.02 0.18 -0.04 1.89 2.02 1x4pA4 ILE 19 HG12 -0.05 0.04 -0.05 -0.04 1.49 1.39 1x4pA4 ILE 19 HG13 -0.04 -0.12 -0.16 -0.04 1.21 0.85 1x4pA4 ILE 19 HG23 -0.03 0.01 -0.15 -0.04 0.93 0.72 1x4pA4 ILE 19 HD13 -0.06 0.01 -0.16 -0.04 0.88 0.63 1x4pA4 GLU 20 H -0.01 0.64 0.21 -0.55 8.60 8.89 1x4pA4 GLU 20 HA -0.01 0.09 0.48 -0.75 4.29 4.10 1x4pA4 GLU 20 HB2 -0.00 -0.18 0.11 -0.04 2.09 1.98 1x4pA4 GLU 20 HB3 -0.00 -0.04 0.16 -0.04 1.99 2.07 1x4pA4 GLU 20 HG2 -0.01 0.00 0.20 -0.04 2.34 2.49 1x4pA4 GLU 20 HG3 -0.00 0.00 0.08 -0.04 2.34 2.39 1x4pA4 GLY 21 H -0.01 0.51 -0.37 -0.55 8.43 8.02 1x4pA4 GLY 21 HA2 -0.01 0.07 0.25 -0.51 4.01 3.81 1x4pA4 GLY 21 HA3 -0.01 0.11 0.51 -0.51 4.01 4.11 1x4pA4 SER 22 H -0.00 0.09 -0.37 -0.55 8.46 7.64 1x4pA4 SER 22 HA 0.00 0.04 0.24 -0.75 4.49 4.01 1x4pA4 SER 22 HB2 0.00 0.02 0.06 -0.04 3.95 4.00 1x4pA4 SER 22 HB3 0.00 -0.05 0.04 -0.04 3.93 3.89 1x4pA4 LEU 23 H -0.00 0.05 -0.97 -0.55 8.37 6.90 1x4pA4 LEU 23 HA 0.00 0.09 0.87 -0.75 4.35 4.56 1x4pA4 LEU 23 HB2 -0.00 -0.07 0.00 -0.04 1.64 1.52 1x4pA4 LEU 23 HB3 -0.00 -0.07 -0.12 -0.04 1.64 1.41 1x4pA4 LEU 23 HG -0.01 0.31 -0.45 -0.04 1.64 1.45 1x4pA4 LEU 23 HD13 -0.03 -0.05 -0.17 -0.04 0.93 0.64 1x4pA4 LEU 23 HD23 -0.01 -0.01 -0.34 -0.04 0.89 0.50 1x4pA4 SER 24 H -0.00 0.04 0.13 -0.55 8.46 8.08 1x4pA4 SER 24 HA -0.00 0.22 0.40 -0.75 4.49 4.35 1x4pA4 SER 24 HB2 -0.00 0.01 0.18 -0.04 3.95 4.09 1x4pA4 SER 24 HB3 -0.00 -0.29 0.07 -0.04 3.93 3.67 1x4pA4 PRO 25 HA -0.00 0.20 0.47 -0.51 4.44 4.60 1x4pA4 PRO 25 HB2 -0.00 0.03 0.01 -0.04 2.28 2.27 1x4pA4 PRO 25 HB3 -0.00 0.12 0.14 -0.04 2.02 2.24 1x4pA4 PRO 25 HG2 -0.00 -0.05 0.12 -0.04 2.03 2.06 1x4pA4 PRO 25 HG3 -0.00 0.11 0.11 -0.04 2.03 2.20 1x4pA4 PRO 25 HD2 -0.00 0.03 0.26 -0.04 3.68 3.93 1x4pA4 PRO 25 HD3 -0.00 0.27 0.22 -0.04 3.65 4.10 1x4pA4 LYS 26 H -0.00 0.14 -0.07 -0.55 8.42 7.94 1x4pA4 LYS 26 HA -0.00 0.15 0.52 -0.75 4.32 4.23 1x4pA4 LYS 26 HB2 -0.00 0.04 0.08 -0.04 1.87 1.95 1x4pA4 LYS 26 HB3 -0.00 -0.00 0.00 -0.04 1.79 1.75 1x4pA4 LYS 26 HG2 0.00 0.03 -0.03 -0.04 1.46 1.41 1x4pA4 LYS 26 HG3 -0.00 -0.03 -0.05 -0.04 1.46 1.34 1x4pA4 LYS 26 HD2 -0.00 0.00 0.03 -0.04 1.69 1.69 1x4pA4 LYS 26 HD3 -0.00 0.01 0.00 -0.04 1.68 1.65 1x4pA4 LYS 26 HE2 0.00 0.01 -0.02 -0.04 2.99 2.94 1x4pA4 LYS 26 HE3 0.00 -0.00 -0.02 -0.04 2.99 2.92 1x4pA4 GLU 27 H -0.01 0.06 -0.31 -0.55 8.60 7.79 1x4pA4 GLU 27 HA -0.01 0.05 0.29 -0.75 4.29 3.87 1x4pA4 GLU 27 HB2 -0.01 0.07 0.02 -0.04 2.09 2.13 1x4pA4 GLU 27 HB3 -0.02 0.06 -0.13 -0.04 1.99 1.86 1x4pA4 GLU 27 HG2 0.00 -0.02 0.02 -0.04 2.34 2.30 1x4pA4 GLU 27 HG3 0.00 -0.02 0.05 -0.04 2.34 2.33 1x4pA4 ARG 28 H -0.02 0.29 -0.56 -0.55 8.46 7.61 1x4pA4 ARG 28 HA -0.07 0.02 0.35 -0.75 4.34 3.88 1x4pA4 ARG 28 HB2 -0.01 0.19 0.10 -0.04 1.90 2.15 1x4pA4 ARG 28 HB3 -0.00 -0.00 -0.03 -0.04 1.80 1.73 1x4pA4 ARG 28 HG2 -0.01 -0.09 -0.02 -0.04 1.67 1.51 1x4pA4 ARG 28 HG3 -0.01 0.16 -0.00 -0.04 1.67 1.78 1x4pA4 ARG 28 HD2 0.00 0.03 0.03 -0.04 3.22 3.25 1x4pA4 ARG 28 HD3 0.00 0.04 0.05 -0.04 3.22 3.27 1x4pA4 THR 29 H -0.02 0.28 -0.12 -0.55 8.28 7.87 1x4pA4 THR 29 HA -0.02 0.04 0.37 -0.75 4.39 4.02 1x4pA4 THR 29 HB -0.01 0.11 0.14 -0.04 4.32 4.52 1x4pA4 THR 29 HG23 -0.00 -0.01 -0.05 -0.04 1.22 1.11 1x4pA4 LEU 30 H -0.02 0.33 -0.59 -0.55 8.37 7.53 1x4pA4 LEU 30 HA -0.01 0.06 0.53 -0.75 4.35 4.18 1x4pA4 LEU 30 HB2 -0.01 0.17 0.10 -0.04 1.64 1.86 1x4pA4 LEU 30 HB3 0.01 -0.06 0.01 -0.04 1.64 1.55 1x4pA4 LEU 30 HG -0.01 0.20 -0.09 -0.04 1.64 1.70 1x4pA4 LEU 30 HD13 0.00 -0.03 -0.11 -0.04 0.93 0.75 1x4pA4 LEU 30 HD23 0.00 -0.01 -0.05 -0.04 0.89 0.80 1x4pA4 LEU 31 H -0.07 0.50 -0.09 -0.55 8.37 8.16 1x4pA4 LEU 31 HA 0.00 -0.06 0.35 -0.75 4.35 3.89 1x4pA4 LEU 31 HB2 -0.24 0.24 0.17 -0.04 1.64 1.77 1x4pA4 LEU 31 HB3 -0.60 -0.11 0.03 -0.04 1.64 0.92 1x4pA4 LEU 31 HG -0.15 0.25 0.11 -0.04 1.64 1.81 1x4pA4 LEU 31 HD13 -0.31 -0.02 -0.02 -0.04 0.93 0.53 1x4pA4 LEU 31 HD23 -0.24 -0.03 -0.02 -0.04 0.89 0.56 1x4pA4 LYS 32 H -0.08 0.26 -0.52 -0.55 8.42 7.53 1x4pA4 LYS 32 HA -0.09 0.13 0.43 -0.75 4.32 4.04 1x4pA4 LYS 32 HB2 -0.03 0.08 0.01 -0.04 1.87 1.89 1x4pA4 LYS 32 HB3 -0.04 -0.04 0.04 -0.04 1.79 1.70 1x4pA4 LYS 32 HG2 -0.13 -0.07 -0.01 -0.04 1.46 1.20 1x4pA4 LYS 32 HG3 -0.05 0.11 0.05 -0.04 1.46 1.53 1x4pA4 LYS 32 HD2 -0.02 -0.01 -0.02 -0.04 1.69 1.60 1x4pA4 LYS 32 HD3 -0.06 -0.04 -0.08 -0.04 1.68 1.46 1x4pA4 LYS 32 HE2 -0.03 0.00 -0.07 -0.04 2.99 2.85 1x4pA4 LYS 32 HE3 -0.05 0.01 -0.06 -0.04 2.99 2.85 1x4pA4 GLU 33 H -0.00 0.35 -0.24 -0.55 8.60 8.16 1x4pA4 GLU 33 HA 0.01 0.01 0.41 -0.75 4.29 3.96 1x4pA4 GLU 33 HB2 0.01 0.09 0.09 -0.04 2.09 2.24 1x4pA4 GLU 33 HB3 0.01 -0.09 0.09 -0.04 1.99 1.97 1x4pA4 GLU 33 HG2 0.00 -0.03 0.03 -0.04 2.34 2.30 1x4pA4 GLU 33 HG3 -0.00 0.07 0.19 -0.04 2.34 2.56 1x4pA4 ASP 34 H 0.05 0.31 -0.55 -0.55 8.40 7.67 1x4pA4 ASP 34 HA 0.04 0.11 0.61 -0.75 4.63 4.64 1x4pA4 ASP 34 HB2 0.13 0.07 0.07 -0.04 2.71 2.95 1x4pA4 ASP 34 HB3 0.14 -0.19 -0.00 -0.04 2.70 2.60 1x4pA4 PRO 35 HA 0.11 0.15 0.37 -0.51 4.44 4.57 1x4pA4 PRO 35 HB2 0.07 0.02 -0.02 -0.04 2.28 2.30 1x4pA4 PRO 35 HB3 0.04 0.07 0.10 -0.04 2.02 2.19 1x4pA4 PRO 35 HG2 0.01 -0.03 0.09 -0.04 2.03 2.06 1x4pA4 PRO 35 HG3 0.02 0.08 0.09 -0.04 2.03 2.18 1x4pA4 PRO 35 HD2 0.02 0.04 0.24 -0.04 3.68 3.93 1x4pA4 PRO 35 HD3 0.03 0.26 0.23 -0.04 3.65 4.13 1x4pA4 ALA 36 H -0.06 0.16 -0.14 -0.55 8.40 7.81 1x4pA4 ALA 36 HA -0.05 0.07 0.39 -0.75 4.34 4.00 1x4pA4 ALA 36 HB3 -0.44 0.02 0.03 -0.04 1.41 0.97 1x4pA4 TYR 37 H -0.12 0.28 -0.67 -0.55 8.29 7.23 1x4pA4 TYR 37 HA -0.71 0.05 0.84 -0.75 4.56 3.98 1x4pA4 TYR 37 HB2 -0.26 0.51 0.09 -0.04 3.06 3.35 1x4pA4 TYR 37 HB3 -0.63 -0.11 0.05 -0.04 2.98 2.26 1x4pA4 TYR 37 HD2 -0.03 0.07 -0.01 -0.04 7.15 7.14 1x4pA4 TYR 37 HE2 0.04 -0.03 -0.08 -0.04 6.85 6.73 1x4pA4 TRP 38 H -0.31 0.28 -0.32 -0.55 7.97 7.08 1x4pA4 TRP 38 HA -0.11 0.27 0.57 -0.75 4.62 4.60 1x4pA4 TRP 38 HB2 -0.02 -0.03 0.05 -0.04 3.23 3.19 1x4pA4 TRP 38 HB3 -0.03 0.18 0.13 -0.04 3.23 3.47 1x4pA4 TRP 38 HD1 0.01 0.36 0.11 -0.04 7.22 7.65 1x4pA4 TRP 38 HE1 0.06 0.01 0.02 -0.04 10.20 10.24 1x4pA4 TRP 38 HE3 0.05 0.01 -0.71 -0.04 7.59 6.90 1x4pA4 TRP 38 HZ2 0.06 0.00 0.01 -0.04 7.44 7.47 1x4pA4 TRP 38 HZ3 0.09 -0.02 -0.08 -0.04 7.13 7.07 1x4pA4 TRP 38 HH2 0.07 -0.06 -0.01 -0.04 7.19 7.15 1x4pA4 PHE 39 H -1.36 0.12 -0.10 -0.55 8.34 6.45 1x4pA4 PHE 39 HA -0.36 0.02 0.30 -0.75 4.62 3.83 1x4pA4 PHE 39 HB2 -0.32 -0.09 -0.18 -0.04 3.15 2.52 1x4pA4 PHE 39 HB3 -1.54 -0.02 0.02 -0.04 3.06 1.48 1x4pA4 PHE 39 HD2 -0.52 0.05 -0.22 -0.04 7.28 6.55 1x4pA4 PHE 39 HE2 -0.19 0.10 0.03 -0.04 7.38 7.29 1x4pA4 PHE 39 HZ 0.09 -0.01 -0.01 -0.04 7.32 7.35 1x4pA4 LEU 40 H -1.13 0.08 -0.64 -0.55 8.37 6.13 1x4pA4 LEU 40 HA 0.03 -0.02 0.23 -0.75 4.35 3.84 1x4pA4 LEU 40 HB2 -0.28 0.17 0.01 -0.04 1.64 1.49 1x4pA4 LEU 40 HB3 -0.23 0.01 -0.06 -0.04 1.64 1.32 1x4pA4 LEU 40 HG -1.09 -0.15 -0.06 -0.04 1.64 0.29 1x4pA4 LEU 40 HD13 -0.39 0.07 -0.13 -0.04 0.93 0.44 1x4pA4 LEU 40 HD23 -1.00 -0.01 -0.03 -0.04 0.89 -0.19 1x4pA4 SER 41 H -0.00 0.29 -0.40 -0.55 8.46 7.80 1x4pA4 SER 41 HA 0.02 0.04 0.46 -0.75 4.49 4.26 1x4pA4 SER 41 HB2 0.09 0.15 0.14 -0.04 3.95 4.29 1x4pA4 SER 41 HB3 0.05 -0.07 -0.05 -0.04 3.93 3.82 1x4pA4 ASP 42 H 0.15 0.11 -0.10 -0.55 8.40 8.00 1x4pA4 ASP 42 HA -0.01 0.02 0.51 -0.75 4.63 4.39 1x4pA4 ASP 42 HB2 0.44 0.03 0.06 -0.04 2.71 3.20 1x4pA4 ASP 42 HB3 0.26 -0.11 -0.09 -0.04 2.70 2.72 1x4pA4 GLU 43 H -0.12 -0.05 0.16 -0.55 8.60 8.04 1x4pA4 GLU 43 HA -1.14 0.26 0.87 -0.75 4.29 3.52 1x4pA4 GLU 43 HB2 -0.15 -0.05 0.09 -0.04 2.09 1.94 1x4pA4 GLU 43 HB3 -0.10 -0.01 -0.03 -0.04 1.99 1.81 1x4pA4 GLU 43 HG2 -1.04 0.12 -0.08 -0.04 2.34 1.30 1x4pA4 GLU 43 HG3 -0.28 0.10 -0.16 -0.04 2.34 1.96 1x4pA4 ASN 44 H -0.02 0.01 0.12 -0.55 8.53 8.09 1x4pA4 ASN 44 HA 0.05 0.19 0.57 -0.75 4.76 4.83 1x4pA4 ASN 44 HB2 0.02 0.02 0.14 -0.04 2.88 3.02 1x4pA4 ASN 44 HB3 0.04 -0.02 0.21 -0.04 2.79 2.98 1x4pA4 ASN 44 HD21 0.03 -0.00 0.07 -0.04 7.03 7.09 1x4pA4 ASN 44 HD22 0.03 0.01 0.05 -0.04 7.74 7.79 1x4pA4 SER 45 H 0.12 0.58 -0.61 -0.55 8.46 8.01 1x4pA4 SER 45 HA 0.12 0.25 0.77 -0.75 4.49 4.88 1x4pA4 SER 45 HB2 0.19 -0.21 0.12 -0.04 3.95 4.01 1x4pA4 SER 45 HB3 0.26 0.14 -0.20 -0.04 3.93 4.09 1x4pA4 LEU 46 H 0.07 0.15 0.17 -0.55 8.37 8.20 1x4pA4 LEU 46 HA 0.07 0.28 0.80 -0.75 4.35 4.74 1x4pA4 LEU 46 HB2 0.02 0.12 0.07 -0.04 1.64 1.81 1x4pA4 LEU 46 HB3 -0.01 -0.01 0.18 -0.04 1.64 1.76 1x4pA4 LEU 46 HG -0.09 0.07 0.00 -0.04 1.64 1.58 1x4pA4 LEU 46 HD13 -0.28 -0.03 -0.19 -0.04 0.93 0.39 1x4pA4 LEU 46 HD23 -0.19 0.00 -0.05 -0.04 0.89 0.61 1x4pA4 GLU 47 H -0.15 0.12 0.12 -0.55 8.60 8.14 1x4pA4 GLU 47 HA -0.61 0.06 0.39 -0.75 4.29 3.37 1x4pA4 GLU 47 HB2 -0.65 0.00 0.06 -0.04 2.09 1.46 1x4pA4 GLU 47 HB3 -1.62 0.07 0.03 -0.04 1.99 0.43 1x4pA4 GLU 47 HG2 -0.36 -0.08 0.01 -0.04 2.34 1.88 1x4pA4 GLU 47 HG3 -0.19 0.04 0.08 -0.04 2.34 2.22 1x4pA4 TYR 48 H 0.01 0.01 -0.56 -0.55 8.29 7.20 1x4pA4 TYR 48 HA 0.21 0.11 0.45 -0.75 4.56 4.57 1x4pA4 TYR 48 HB2 0.19 0.08 -0.22 -0.04 3.06 3.07 1x4pA4 TYR 48 HB3 0.10 -0.08 -0.22 -0.04 2.98 2.73 1x4pA4 TYR 48 HD2 0.14 -0.05 -0.21 -0.04 7.15 6.99 1x4pA4 TYR 48 HE2 0.11 0.06 0.02 -0.04 6.85 7.00 1x4pA4 LYS 49 H 0.13 0.08 -0.48 -0.55 8.42 7.59 1x4pA4 LYS 49 HA 0.12 0.13 0.41 -0.75 4.32 4.23 1x4pA4 LYS 49 HB2 0.16 0.02 0.31 -0.04 1.87 2.32 1x4pA4 LYS 49 HB3 0.18 -0.05 0.03 -0.04 1.79 1.91 1x4pA4 LYS 49 HG2 0.09 -0.04 0.09 -0.04 1.46 1.56 1x4pA4 LYS 49 HG3 0.15 0.05 0.11 -0.04 1.46 1.74 1x4pA4 LYS 49 HD2 0.11 0.02 0.15 -0.04 1.69 1.94 1x4pA4 LYS 49 HD3 0.09 -0.07 0.04 -0.04 1.68 1.69 1x4pA4 LYS 49 HE2 0.11 -0.01 0.05 -0.04 2.99 3.10 1x4pA4 LYS 49 HE3 0.11 0.13 0.06 -0.04 2.99 3.25 1x4pA4 TYR 50 H 0.17 0.21 -0.55 -0.55 8.29 7.57 1x4pA4 TYR 50 HA -0.07 0.09 0.68 -0.75 4.56 4.50 1x4pA4 TYR 50 HB2 -0.16 0.11 0.15 -0.04 3.06 3.12 1x4pA4 TYR 50 HB3 -0.08 -0.02 -0.03 -0.04 2.98 2.82 1x4pA4 TYR 50 HD2 -0.06 -0.01 -0.05 -0.04 7.15 6.98 1x4pA4 TYR 50 HE2 -0.04 0.02 -0.02 -0.04 6.85 6.78 1x4pA4 TYR 51 H 0.09 0.28 -0.02 -0.55 8.29 8.08 1x4pA4 TYR 51 HA -0.01 -0.01 0.31 -0.75 4.56 4.09 1x4pA4 TYR 51 HB2 0.21 -0.05 0.12 -0.04 3.06 3.30 1x4pA4 TYR 51 HB3 -0.14 0.13 0.09 -0.04 2.98 3.02 1x4pA4 TYR 51 HD2 -0.12 -0.01 -0.07 -0.04 7.15 6.91 1x4pA4 TYR 51 HE2 -0.05 0.02 -0.05 -0.04 6.85 6.73 1x4pA4 LYS 52 H -0.16 0.26 -0.57 -0.55 8.42 7.39 1x4pA4 LYS 52 HA -0.29 0.16 0.63 -0.75 4.32 4.06 1x4pA4 LYS 52 HB2 -0.19 0.06 0.04 -0.04 1.87 1.74 1x4pA4 LYS 52 HB3 -0.09 -0.01 -0.01 -0.04 1.79 1.63 1x4pA4 LYS 52 HG2 -0.62 -0.03 -0.08 -0.04 1.46 0.69 1x4pA4 LYS 52 HG3 -0.24 0.01 -0.02 -0.04 1.46 1.18 1x4pA4 LYS 52 HD2 -0.15 0.00 0.02 -0.04 1.69 1.53 1x4pA4 LYS 52 HD3 0.02 0.03 -0.04 -0.04 1.68 1.64 1x4pA4 LYS 52 HE2 0.06 0.00 -0.01 -0.04 2.99 3.00 1x4pA4 LYS 52 HE3 0.15 0.00 -0.01 -0.04 2.99 3.09 1x4pA4 LEU 53 H -0.10 0.11 -0.31 -0.55 8.37 7.52 1x4pA4 LEU 53 HA -0.09 0.10 0.62 -0.75 4.35 4.23 1x4pA4 LEU 53 HB2 -0.09 0.06 0.22 -0.04 1.64 1.79 1x4pA4 LEU 53 HB3 -0.16 -0.05 0.47 -0.04 1.64 1.86 1x4pA4 LEU 53 HG -0.17 -0.00 0.03 -0.04 1.64 1.46 1x4pA4 LEU 53 HD13 -0.28 -0.04 -0.04 -0.04 0.93 0.53 1x4pA4 LEU 53 HD23 -0.10 -0.02 -0.12 -0.04 0.89 0.61 1x4pA4 LYS 54 H -0.14 0.28 0.23 -0.55 8.42 8.23 1x4pA4 LYS 54 HA -0.11 0.01 0.32 -0.75 4.32 3.80 1x4pA4 LYS 54 HB2 -0.07 -0.07 0.09 -0.04 1.87 1.77 1x4pA4 LYS 54 HB3 -0.04 0.02 -0.14 -0.04 1.79 1.59 1x4pA4 LYS 54 HG2 -0.01 0.02 -0.05 -0.04 1.46 1.38 1x4pA4 LYS 54 HG3 -0.05 0.04 0.01 -0.04 1.46 1.42 1x4pA4 LYS 54 HD2 -0.13 -0.02 0.03 -0.04 1.69 1.53 1x4pA4 LYS 54 HD3 -0.07 -0.07 0.01 -0.04 1.68 1.51 1x4pA4 LYS 54 HE2 -0.01 0.04 0.02 -0.04 2.99 3.00 1x4pA4 LYS 54 HE3 -0.05 0.04 -0.00 -0.04 2.99 2.94 1x4pA4 LEU 55 H -0.15 0.21 -0.73 -0.55 8.37 7.16 1x4pA4 LEU 55 HA -0.12 0.06 0.34 -0.75 4.35 3.87 1x4pA4 LEU 55 HB2 -0.36 0.07 0.10 -0.04 1.64 1.41 1x4pA4 LEU 55 HB3 -0.28 0.06 0.01 -0.04 1.64 1.39 1x4pA4 LEU 55 HG -0.17 -0.01 -0.12 -0.04 1.64 1.29 1x4pA4 LEU 55 HD13 -0.14 -0.02 -0.03 -0.04 0.93 0.69 1x4pA4 LEU 55 HD23 -0.44 -0.02 -0.00 -0.04 0.89 0.39 1x4pA4 ALA 56 H -0.12 0.33 -0.30 -0.55 8.40 7.77 1x4pA4 ALA 56 HA -0.08 0.05 0.48 -0.75 4.34 4.03 1x4pA4 ALA 56 HB3 -0.07 0.03 0.20 -0.04 1.41 1.53 1x4pA4 GLU 57 H -0.08 0.53 0.00 -0.55 8.60 8.51 1x4pA4 GLU 57 HA -0.05 0.03 0.40 -0.75 4.29 3.92 1x4pA4 GLU 57 HB2 -0.05 -0.02 0.02 -0.04 2.09 2.00 1x4pA4 GLU 57 HB3 -0.06 -0.04 0.05 -0.04 1.99 1.90 1x4pA4 GLU 57 HG2 -0.09 0.01 -0.04 -0.04 2.34 2.19 1x4pA4 GLU 57 HG3 -0.06 0.19 -0.09 -0.04 2.34 2.33 1x4pA4 MET 58 H -0.07 0.37 -0.43 -0.55 8.47 7.80 1x4pA4 MET 58 HA -0.04 0.01 0.47 -0.75 4.52 4.21 1x4pA4 MET 58 HB2 -0.06 0.06 0.14 -0.04 2.15 2.25 1x4pA4 MET 58 HB3 -0.04 -0.03 -0.04 -0.04 2.03 1.88 1x4pA4 MET 58 HG2 -0.05 -0.05 0.04 -0.04 2.63 2.53 1x4pA4 MET 58 HG3 -0.04 -0.15 -0.14 -0.04 2.56 2.19 1x4pA4 MET 58 HE3 -0.02 -0.01 -0.02 -0.04 2.10 2.01 1x4pA4 GLN 59 H -0.06 0.39 -0.21 -0.55 8.47 8.05 1x4pA4 GLN 59 HA -0.04 0.07 0.48 -0.75 4.36 4.12 1x4pA4 GLN 59 HB2 -0.06 0.09 0.27 -0.04 2.15 2.42 1x4pA4 GLN 59 HB3 -0.04 -0.09 -0.01 -0.04 2.02 1.84 1x4pA4 GLN 59 HG2 -0.05 0.00 0.04 -0.04 2.40 2.35 1x4pA4 GLN 59 HG3 -0.08 0.03 0.04 -0.04 2.39 2.34 1x4pA4 GLN 59 HE21 -0.08 -0.02 -0.04 -0.04 6.97 6.79 1x4pA4 GLN 59 HE22 -0.05 -0.06 -0.01 -0.04 7.69 7.53 1x4pA4 ARG 60 H -0.04 0.50 -0.09 -0.55 8.46 8.28 1x4pA4 ARG 60 HA -0.03 -0.00 0.41 -0.75 4.34 3.97 1x4pA4 ARG 60 HB2 -0.02 -0.10 0.02 -0.04 1.90 1.75 1x4pA4 ARG 60 HB3 -0.03 -0.01 0.09 -0.04 1.80 1.81 1x4pA4 ARG 60 HG2 -0.04 0.10 0.22 -0.04 1.67 1.92 1x4pA4 ARG 60 HG3 -0.03 0.00 -0.09 -0.04 1.67 1.52 1x4pA4 ARG 60 HD2 -0.03 -0.05 -0.04 -0.04 3.22 3.06 1x4pA4 ARG 60 HD3 -0.04 -0.04 -0.15 -0.04 3.22 2.96 1x4pA4 SER 61 H -0.03 0.33 -0.24 -0.55 8.46 7.97 1x4pA4 SER 61 HA -0.02 -0.01 0.57 -0.75 4.49 4.28 1x4pA4 SER 61 HB2 -0.03 0.01 0.14 -0.04 3.95 4.03 1x4pA4 SER 61 HB3 -0.03 0.02 0.05 -0.04 3.93 3.93 1x4pA4 GLY 62 H -0.02 0.00 0.16 -0.55 8.43 8.02 1x4pA4 GLY 62 HA2 -0.01 -0.11 0.30 -0.51 4.01 3.68 1x4pA4 GLY 62 HA3 -0.02 0.30 0.85 -0.51 4.01 4.63 1x4pA4 PRO 63 HA -0.01 -0.03 0.50 -0.51 4.44 4.38 1x4pA4 PRO 63 HB2 -0.01 0.03 -0.01 -0.04 2.28 2.25 1x4pA4 PRO 63 HB3 -0.01 -0.05 0.11 -0.04 2.02 2.04 1x4pA4 PRO 63 HG2 -0.01 0.11 0.14 -0.04 2.03 2.23 1x4pA4 PRO 63 HG3 -0.01 -0.02 0.10 -0.04 2.03 2.07 1x4pA4 PRO 63 HD2 -0.01 0.25 0.26 -0.04 3.68 4.14 1x4pA4 PRO 63 HD3 -0.01 0.02 0.19 -0.04 3.65 3.81 1x4pA4 SER 64 H -0.01 0.13 0.26 -0.55 8.46 8.29 1x4pA4 SER 64 HA -0.01 0.22 0.87 -0.75 4.49 4.82 1x4pA4 SER 64 HB2 -0.01 0.24 -0.15 -0.04 3.95 3.99 1x4pA4 SER 64 HB3 -0.01 -0.08 0.04 -0.04 3.93 3.84 1x4pA4 SER 65 H -0.01 0.30 0.15 -0.55 8.46 8.35 1x4pA4 SER 65 HA -0.01 0.05 0.50 -0.75 4.49 4.27 1x4pA4 SER 65 HB2 -0.01 0.13 -0.31 -0.04 3.95 3.72 1x4pA4 SER 65 HB3 -0.01 -0.00 -0.09 -0.04 3.93 3.79 1x4pA4 GLY 66 H -0.01 0.20 0.05 -0.55 8.43 8.13 1x4pA4 GLY 66 HA2 -0.00 0.04 0.18 -0.51 4.01 3.71 1x4pA4 GLY 66 HA3 -0.01 0.29 0.79 -0.51 4.01 4.58