============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 10 rings ring int. center anis. iso. TYR 15 0.840 63.958 -9.023 -0.487 -99.200 -91.000 TYR 17 0.840 54.482 -8.881 4.499 -99.200 -91.000 TYR 33 0.840 53.633 -2.208 -3.741 -99.200 -91.000 PHE 34 1.000 50.306 5.987 -6.634 -99.200 -91.000 TRP 43 1.040 55.621 -3.233 10.032 -99.200 -91.000 TRP6 43 1.020 55.072 -5.221 8.818 -99.200 -91.000 TRP 44 1.040 56.065 3.164 5.571 -99.200 -91.000 TRP6 44 1.020 57.306 3.071 3.530 -99.200 -91.000 TYR 55 0.840 49.075 -1.255 8.935 -99.200 -91.000 TYR 60 0.840 59.066 -7.582 3.233 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1awwA20 GLY 1 HA2 -0.01 -0.07 0.20 -0.51 4.01 3.62 1awwA20 GLY 1 HA3 -0.01 -0.02 0.18 -0.51 4.01 3.65 1awwA20 SER 2 H -0.01 0.22 0.10 -0.55 8.46 8.23 1awwA20 SER 2 HA -0.01 0.06 0.62 -0.75 4.49 4.40 1awwA20 SER 2 HB2 -0.01 0.16 -0.41 -0.04 3.95 3.65 1awwA20 SER 2 HB3 -0.01 -0.04 -0.01 -0.04 3.93 3.84 1awwA20 MET 3 H -0.02 0.10 0.06 -0.55 8.47 8.06 1awwA20 MET 3 HA -0.01 0.28 0.85 -0.75 4.52 4.88 1awwA20 MET 3 HB2 -0.01 0.04 -0.03 -0.04 2.15 2.11 1awwA20 MET 3 HB3 -0.02 -0.09 0.17 -0.04 2.03 2.05 1awwA20 MET 3 HG2 -0.01 0.01 0.11 -0.04 2.63 2.70 1awwA20 MET 3 HG3 -0.01 0.05 0.08 -0.04 2.56 2.64 1awwA20 MET 3 HE3 -0.01 0.01 0.00 -0.04 2.10 2.06 1awwA20 SER 4 H -0.02 0.20 -0.29 -0.55 8.46 7.80 1awwA20 SER 4 HA -0.02 0.04 0.24 -0.75 4.49 4.00 1awwA20 SER 4 HB2 -0.02 0.21 -0.19 -0.04 3.95 3.91 1awwA20 SER 4 HB3 -0.02 0.01 0.16 -0.04 3.93 4.03 1awwA20 THR 5 H -0.03 -0.18 -0.66 -0.55 8.28 6.87 1awwA20 THR 5 HA -0.05 0.13 0.48 -0.75 4.39 4.20 1awwA20 THR 5 HB -0.03 -0.13 -0.03 -0.04 4.32 4.10 1awwA20 THR 5 HG23 -0.04 -0.01 -0.18 -0.04 1.22 0.96 1awwA20 SER 6 H -0.03 0.11 0.01 -0.55 8.46 8.00 1awwA20 SER 6 HA -0.03 0.02 0.38 -0.75 4.49 4.11 1awwA20 SER 6 HB2 -0.03 -0.07 0.04 -0.04 3.95 3.85 1awwA20 SER 6 HB3 -0.04 0.16 -0.33 -0.04 3.93 3.67 1awwA20 GLU 7 H -0.05 0.31 0.35 -0.55 8.60 8.66 1awwA20 GLU 7 HA -0.05 0.06 0.69 -0.75 4.29 4.23 1awwA20 GLU 7 HB2 -0.05 -0.04 0.10 -0.04 2.09 2.06 1awwA20 GLU 7 HB3 -0.06 0.03 0.04 -0.04 1.99 1.96 1awwA20 GLU 7 HG2 -0.03 0.11 0.05 -0.04 2.34 2.43 1awwA20 GLU 7 HG3 -0.03 -0.13 -0.62 -0.04 2.34 1.51 1awwA20 LEU 8 H -0.07 0.12 0.06 -0.55 8.37 7.94 1awwA20 LEU 8 HA -0.14 0.23 0.90 -0.75 4.35 4.58 1awwA20 LEU 8 HB2 -0.10 0.03 -0.09 -0.04 1.64 1.44 1awwA20 LEU 8 HB3 -0.09 0.05 0.05 -0.04 1.64 1.61 1awwA20 LEU 8 HG -0.21 -0.10 0.15 -0.04 1.64 1.43 1awwA20 LEU 8 HD13 -0.21 0.04 -0.05 -0.04 0.93 0.66 1awwA20 LEU 8 HD23 -0.14 0.03 -0.07 -0.04 0.89 0.66 1awwA20 LYS 9 H -0.12 0.19 0.20 -0.55 8.42 8.14 1awwA20 LYS 9 HA -0.02 0.11 0.51 -0.75 4.32 4.17 1awwA20 LYS 9 HB2 -0.04 0.04 -0.48 -0.04 1.87 1.36 1awwA20 LYS 9 HB3 0.03 -0.02 0.28 -0.04 1.79 2.04 1awwA20 LYS 9 HG2 0.10 0.01 0.08 -0.04 1.46 1.61 1awwA20 LYS 9 HG3 0.00 0.02 0.08 -0.04 1.46 1.52 1awwA20 LYS 9 HD2 0.03 -0.02 -0.01 -0.04 1.69 1.65 1awwA20 LYS 9 HD3 0.11 -0.01 0.03 -0.04 1.68 1.77 1awwA20 LYS 9 HE2 0.04 0.05 0.05 -0.04 2.99 3.08 1awwA20 LYS 9 HE3 0.04 -0.02 0.02 -0.04 2.99 2.99 1awwA20 LYS 10 H -0.15 0.06 -0.33 -0.55 8.42 7.44 1awwA20 LYS 10 HA -0.44 0.38 0.65 -0.75 4.32 4.16 1awwA20 LYS 10 HB2 -0.28 0.16 -0.54 -0.04 1.87 1.17 1awwA20 LYS 10 HB3 -0.19 -0.17 -0.00 -0.04 1.79 1.38 1awwA20 LYS 10 HG2 -0.36 -0.05 0.09 -0.04 1.46 1.10 1awwA20 LYS 10 HG3 -1.03 0.16 0.31 -0.04 1.46 0.86 1awwA20 LYS 10 HD2 -0.16 -0.09 -0.03 -0.04 1.69 1.36 1awwA20 LYS 10 HD3 -0.18 -0.03 -0.00 -0.04 1.68 1.43 1awwA20 LYS 10 HE2 -0.31 0.12 0.08 -0.04 2.99 2.84 1awwA20 LYS 10 HE3 -0.16 0.02 -0.03 -0.04 2.99 2.78 1awwA20 VAL 11 H -0.06 0.48 0.23 -0.55 8.24 8.33 1awwA20 VAL 11 HA 0.02 -0.00 0.70 -0.75 4.13 4.10 1awwA20 VAL 11 HB 0.29 0.14 0.08 -0.04 2.12 2.59 1awwA20 VAL 11 HG13 0.12 -0.05 -0.20 -0.04 0.97 0.79 1awwA20 VAL 11 HG23 0.35 -0.08 -0.24 -0.04 0.95 0.94 1awwA20 VAL 12 H 0.04 0.09 -0.61 -0.55 8.24 7.22 1awwA20 VAL 12 HA -0.12 0.18 0.80 -0.75 4.13 4.24 1awwA20 VAL 12 HB -0.02 0.02 -0.11 -0.04 2.12 1.97 1awwA20 VAL 12 HG13 -0.05 -0.04 -0.19 -0.04 0.97 0.65 1awwA20 VAL 12 HG23 -0.06 -0.02 -0.11 -0.04 0.95 0.71 1awwA20 ALA 13 H -0.07 0.57 0.18 -0.55 8.40 8.53 1awwA20 ALA 13 HA 0.21 0.20 0.94 -0.75 4.34 4.93 1awwA20 ALA 13 HB3 0.17 -0.12 -0.32 -0.04 1.41 1.10 1awwA20 LEU 14 H -0.01 0.79 0.40 -0.55 8.37 9.00 1awwA20 LEU 14 HA -0.29 0.02 0.73 -0.75 4.35 4.06 1awwA20 LEU 14 HB2 -0.32 0.19 0.20 -0.04 1.64 1.66 1awwA20 LEU 14 HB3 -1.06 -0.08 0.03 -0.04 1.64 0.50 1awwA20 LEU 14 HG -0.18 -0.08 -0.28 -0.04 1.64 1.07 1awwA20 LEU 14 HD13 -0.20 0.01 -0.07 -0.04 0.93 0.63 1awwA20 LEU 14 HD23 -0.33 -0.03 -0.02 -0.04 0.89 0.47 1awwA20 TYR 15 H -0.15 0.12 0.21 -0.55 8.29 7.92 1awwA20 TYR 15 HA 0.02 0.14 0.78 -0.75 4.56 4.75 1awwA20 TYR 15 HB2 -0.27 0.01 0.02 -0.04 3.06 2.77 1awwA20 TYR 15 HB3 -0.01 -0.02 0.09 -0.04 2.98 3.00 1awwA20 TYR 15 HD2 -0.34 0.01 -0.03 -0.04 7.15 6.75 1awwA20 TYR 15 HE2 -0.14 0.00 -0.05 -0.04 6.85 6.62 1awwA20 ASP 16 H 0.26 0.09 0.05 -0.55 8.40 8.26 1awwA20 ASP 16 HA 0.21 0.04 0.31 -0.75 4.63 4.44 1awwA20 ASP 16 HB2 0.15 -0.01 0.11 -0.04 2.71 2.92 1awwA20 ASP 16 HB3 0.14 0.00 -0.04 -0.04 2.70 2.76 1awwA20 TYR 17 H 0.19 0.25 -0.23 -0.55 8.29 7.95 1awwA20 TYR 17 HA 0.03 0.07 0.47 -0.75 4.56 4.37 1awwA20 TYR 17 HB2 -0.09 0.15 -0.34 -0.04 3.06 2.74 1awwA20 TYR 17 HB3 -0.15 -0.04 -0.01 -0.04 2.98 2.74 1awwA20 TYR 17 HD2 -0.46 0.03 -0.03 -0.04 7.15 6.64 1awwA20 TYR 17 HE2 -0.09 -0.05 -0.02 -0.04 6.85 6.65 1awwA20 MET 18 H 0.13 0.07 0.02 -0.55 8.47 8.15 1awwA20 MET 18 HA -0.06 0.05 0.46 -0.75 4.52 4.21 1awwA20 MET 18 HB2 0.00 0.08 0.10 -0.04 2.15 2.29 1awwA20 MET 18 HB3 0.04 -0.04 0.09 -0.04 2.03 2.08 1awwA20 MET 18 HG2 0.08 -0.07 0.03 -0.04 2.63 2.63 1awwA20 MET 18 HG3 0.06 0.02 -0.20 -0.04 2.56 2.39 1awwA20 MET 18 HE3 0.04 -0.01 -0.00 -0.04 2.10 2.09 1awwA20 PRO 19 HA -0.17 -0.00 0.38 -0.51 4.44 4.13 1awwA20 PRO 19 HB2 -0.05 -0.04 -0.05 -0.04 2.28 2.10 1awwA20 PRO 19 HB3 -0.08 0.22 0.08 -0.04 2.02 2.19 1awwA20 PRO 19 HG2 -0.04 0.02 0.07 -0.04 2.03 2.05 1awwA20 PRO 19 HG3 -0.07 0.04 0.08 -0.04 2.03 2.04 1awwA20 PRO 19 HD2 -0.03 0.09 0.20 -0.04 3.68 3.89 1awwA20 PRO 19 HD3 -0.08 0.09 0.19 -0.04 3.65 3.81 1awwA20 MET 20 H -0.05 -0.07 0.16 -0.55 8.47 7.96 1awwA20 MET 20 HA -0.00 0.27 0.89 -0.75 4.52 4.92 1awwA20 MET 20 HB2 0.03 -0.14 0.16 -0.04 2.15 2.16 1awwA20 MET 20 HB3 0.02 0.04 0.01 -0.04 2.03 2.07 1awwA20 MET 20 HG2 0.06 0.12 -0.66 -0.04 2.63 2.11 1awwA20 MET 20 HG3 0.15 -0.00 -0.07 -0.04 2.56 2.60 1awwA20 MET 20 HE3 0.05 -0.01 -0.03 -0.04 2.10 2.07 1awwA20 ASN 21 H -0.04 0.05 0.12 -0.55 8.53 8.11 1awwA20 ASN 21 HA -0.04 0.23 0.64 -0.75 4.76 4.84 1awwA20 ASN 21 HB2 -0.09 -0.08 0.11 -0.04 2.88 2.78 1awwA20 ASN 21 HB3 -0.09 0.08 0.18 -0.04 2.79 2.91 1awwA20 ASN 21 HD21 -0.08 -0.02 0.01 -0.04 7.03 6.90 1awwA20 ASN 21 HD22 -0.04 0.04 -0.02 -0.04 7.74 7.67 1awwA20 ALA 22 H -0.05 0.17 -0.72 -0.55 8.40 7.26 1awwA20 ALA 22 HA -0.04 0.03 0.22 -0.75 4.34 3.79 1awwA20 ALA 22 HB3 -0.04 0.05 -0.09 -0.04 1.41 1.28 1awwA20 ASN 23 H -0.08 -0.03 -0.12 -0.55 8.53 7.76 1awwA20 ASN 23 HA -0.09 0.17 0.51 -0.75 4.76 4.60 1awwA20 ASN 23 HB2 -0.20 -0.15 -0.29 -0.04 2.88 2.20 1awwA20 ASN 23 HB3 -0.40 -0.04 -0.08 -0.04 2.79 2.23 1awwA20 ASN 23 HD21 -0.23 -0.10 -0.09 -0.04 7.03 6.56 1awwA20 ASN 23 HD22 -0.20 -0.02 0.00 -0.04 7.74 7.47 1awwA20 ASP 24 H -0.11 0.01 0.09 -0.55 8.40 7.84 1awwA20 ASP 24 HA 0.10 0.02 0.51 -0.75 4.63 4.52 1awwA20 ASP 24 HB2 -0.05 -0.04 0.13 -0.04 2.71 2.70 1awwA20 ASP 24 HB3 -0.28 -0.17 0.10 -0.04 2.70 2.30 1awwA20 LEU 25 H -0.02 0.55 0.33 -0.55 8.37 8.69 1awwA20 LEU 25 HA -0.06 0.07 0.38 -0.75 4.35 3.98 1awwA20 LEU 25 HB2 -0.02 -0.13 -0.17 -0.04 1.64 1.28 1awwA20 LEU 25 HB3 -0.16 0.06 -0.19 -0.04 1.64 1.31 1awwA20 LEU 25 HG -0.18 0.05 -0.38 -0.04 1.64 1.09 1awwA20 LEU 25 HD13 -0.01 0.02 -0.17 -0.04 0.93 0.73 1awwA20 LEU 25 HD23 -0.17 -0.05 -0.47 -0.04 0.89 0.15 1awwA20 GLN 26 H -0.08 0.08 0.06 -0.55 8.47 7.98 1awwA20 GLN 26 HA -0.11 0.04 0.40 -0.75 4.36 3.93 1awwA20 GLN 26 HB2 0.00 0.04 0.10 -0.04 2.15 2.25 1awwA20 GLN 26 HB3 -0.03 -0.01 0.16 -0.04 2.02 2.10 1awwA20 GLN 26 HG2 -0.04 -0.08 0.06 -0.04 2.40 2.30 1awwA20 GLN 26 HG3 0.04 0.00 0.09 -0.04 2.39 2.49 1awwA20 GLN 26 HE21 0.00 0.02 -0.01 -0.04 6.97 6.95 1awwA20 GLN 26 HE22 -0.02 -0.00 0.02 -0.04 7.69 7.65 1awwA20 LEU 27 H -0.18 0.51 0.32 -0.55 8.37 8.47 1awwA20 LEU 27 HA -0.24 0.04 0.34 -0.75 4.35 3.73 1awwA20 LEU 27 HB2 -0.06 0.13 0.18 -0.04 1.64 1.84 1awwA20 LEU 27 HB3 0.16 0.06 0.14 -0.04 1.64 1.96 1awwA20 LEU 27 HG -0.40 -0.01 -0.16 -0.04 1.64 1.03 1awwA20 LEU 27 HD13 -0.15 0.00 0.07 -0.04 0.93 0.81 1awwA20 LEU 27 HD23 0.02 -0.03 -0.09 -0.04 0.89 0.76 1awwA20 ARG 28 H 0.30 0.25 0.09 -0.55 8.46 8.55 1awwA20 ARG 28 HA 0.17 -0.07 0.28 -0.75 4.34 3.96 1awwA20 ARG 28 HB2 0.22 0.11 -0.69 -0.04 1.90 1.50 1awwA20 ARG 28 HB3 0.14 -0.05 -0.14 -0.04 1.80 1.71 1awwA20 ARG 28 HG2 0.09 -0.07 0.08 -0.04 1.67 1.73 1awwA20 ARG 28 HG3 0.11 0.00 0.13 -0.04 1.67 1.87 1awwA20 ARG 28 HD2 0.12 0.05 -0.10 -0.04 3.22 3.25 1awwA20 ARG 28 HD3 0.07 -0.01 -0.03 -0.04 3.22 3.22 1awwA20 LYS 29 H 0.09 0.17 -0.00 -0.55 8.42 8.12 1awwA20 LYS 29 HA 0.01 0.35 0.45 -0.75 4.32 4.38 1awwA20 LYS 29 HB2 0.00 0.20 0.11 -0.04 1.87 2.15 1awwA20 LYS 29 HB3 0.09 -0.19 -0.31 -0.04 1.79 1.34 1awwA20 LYS 29 HG2 0.05 -0.09 0.18 -0.04 1.46 1.56 1awwA20 LYS 29 HG3 0.03 0.03 -0.03 -0.04 1.46 1.45 1awwA20 LYS 29 HD2 0.11 -0.09 -0.04 -0.04 1.69 1.63 1awwA20 LYS 29 HD3 0.07 -0.02 0.01 -0.04 1.68 1.70 1awwA20 LYS 29 HE2 0.05 0.03 0.00 -0.04 2.99 3.03 1awwA20 LYS 29 HE3 0.11 0.02 0.02 -0.04 2.99 3.10 1awwA20 GLY 30 H -0.04 0.76 0.27 -0.55 8.43 8.87 1awwA20 GLY 30 HA2 -0.04 0.01 0.42 -0.51 4.01 3.89 1awwA20 GLY 30 HA3 -0.02 0.10 0.68 -0.51 4.01 4.26 1awwA20 ASP 31 H -0.03 -0.01 -0.69 -0.55 8.40 7.12 1awwA20 ASP 31 HA -0.10 0.14 0.56 -0.75 4.63 4.48 1awwA20 ASP 31 HB2 -0.02 -0.08 -0.13 -0.04 2.71 2.43 1awwA20 ASP 31 HB3 -0.22 0.06 -0.02 -0.04 2.70 2.47 1awwA20 GLU 32 H -0.32 0.17 0.18 -0.55 8.60 8.09 1awwA20 GLU 32 HA -0.49 0.10 0.88 -0.75 4.29 4.02 1awwA20 GLU 32 HB2 -0.15 -0.08 0.03 -0.04 2.09 1.85 1awwA20 GLU 32 HB3 -0.15 0.08 0.06 -0.04 1.99 1.94 1awwA20 GLU 32 HG2 -0.10 0.34 -0.01 -0.04 2.34 2.53 1awwA20 GLU 32 HG3 -0.14 0.12 -0.59 -0.04 2.34 1.68 1awwA20 TYR 33 H -0.09 0.64 0.26 -0.55 8.29 8.55 1awwA20 TYR 33 HA 0.19 0.15 0.84 -0.75 4.56 4.98 1awwA20 TYR 33 HB2 0.12 -0.06 -0.17 -0.04 3.06 2.91 1awwA20 TYR 33 HB3 0.14 0.22 0.02 -0.04 2.98 3.32 1awwA20 TYR 33 HD2 0.09 -0.03 -0.22 -0.04 7.15 6.94 1awwA20 TYR 33 HE2 0.05 0.04 -0.24 -0.04 6.85 6.66 1awwA20 PHE 34 H 0.44 0.68 0.27 -0.55 8.34 9.18 1awwA20 PHE 34 HA 0.07 0.22 0.62 -0.75 4.62 4.77 1awwA20 PHE 34 HB2 0.08 0.05 0.13 -0.04 3.15 3.37 1awwA20 PHE 34 HB3 0.04 -0.02 -0.03 -0.04 3.06 3.00 1awwA20 PHE 34 HD2 0.04 -0.08 -0.17 -0.04 7.28 7.02 1awwA20 PHE 34 HE2 0.01 -0.03 -0.02 -0.04 7.38 7.30 1awwA20 PHE 34 HZ 0.01 -0.04 0.00 -0.04 7.32 7.25 1awwA20 ILE 35 H -0.02 0.03 -0.07 -0.55 8.25 7.64 1awwA20 ILE 35 HA 0.09 0.09 0.75 -0.75 4.18 4.36 1awwA20 ILE 35 HB -0.13 -0.26 0.23 -0.04 1.89 1.69 1awwA20 ILE 35 HG12 0.02 -0.10 -0.24 -0.04 1.49 1.12 1awwA20 ILE 35 HG13 -0.17 0.15 -0.12 -0.04 1.21 1.03 1awwA20 ILE 35 HG23 -0.37 0.03 -0.09 -0.04 0.93 0.47 1awwA20 ILE 35 HD13 0.41 0.03 -0.22 -0.04 0.88 1.07 1awwA20 LEU 36 H 0.05 0.26 0.24 -0.55 8.37 8.37 1awwA20 LEU 36 HA 0.02 0.13 0.71 -0.75 4.35 4.46 1awwA20 LEU 36 HB2 0.03 0.31 0.30 -0.04 1.64 2.24 1awwA20 LEU 36 HB3 0.02 -0.03 0.09 -0.04 1.64 1.68 1awwA20 LEU 36 HG 0.06 0.01 -0.04 -0.04 1.64 1.63 1awwA20 LEU 36 HD13 0.09 -0.02 0.05 -0.04 0.93 1.01 1awwA20 LEU 36 HD23 0.03 -0.00 0.01 -0.04 0.89 0.88 1awwA20 GLU 37 H -0.04 0.10 0.14 -0.55 8.60 8.26 1awwA20 GLU 37 HA -0.12 0.16 0.42 -0.75 4.29 4.00 1awwA20 GLU 37 HB2 -0.03 0.08 -0.48 -0.04 2.09 1.63 1awwA20 GLU 37 HB3 -0.03 -0.11 0.01 -0.04 1.99 1.81 1awwA20 GLU 37 HG2 -0.03 -0.13 0.14 -0.04 2.34 2.28 1awwA20 GLU 37 HG3 -0.05 0.11 0.21 -0.04 2.34 2.57 1awwA20 GLU 38 H -0.09 0.18 0.17 -0.55 8.60 8.31 1awwA20 GLU 38 HA -0.03 0.04 0.85 -0.75 4.29 4.39 1awwA20 GLU 38 HB2 -0.31 0.09 0.11 -0.04 2.09 1.94 1awwA20 GLU 38 HB3 -0.91 -0.03 -0.17 -0.04 1.99 0.84 1awwA20 GLU 38 HG2 -0.21 -0.07 -0.04 -0.04 2.34 1.97 1awwA20 GLU 38 HG3 -0.06 0.17 -0.09 -0.04 2.34 2.32 1awwA20 SER 39 H 0.02 -0.10 0.07 -0.55 8.46 7.90 1awwA20 SER 39 HA 0.05 -0.00 0.34 -0.75 4.49 4.13 1awwA20 SER 39 HB2 0.17 0.47 -0.43 -0.04 3.95 4.12 1awwA20 SER 39 HB3 0.14 -0.15 0.15 -0.04 3.93 4.03 1awwA20 ASN 40 H 0.10 0.10 0.12 -0.55 8.53 8.31 1awwA20 ASN 40 HA 0.08 0.17 0.67 -0.75 4.76 4.92 1awwA20 ASN 40 HB2 0.08 -0.02 0.14 -0.04 2.88 3.04 1awwA20 ASN 40 HB3 0.06 0.01 0.22 -0.04 2.79 3.05 1awwA20 ASN 40 HD21 0.04 0.01 0.04 -0.04 7.03 7.07 1awwA20 ASN 40 HD22 0.03 -0.00 -0.00 -0.04 7.74 7.73 1awwA20 LEU 41 H 0.20 0.51 -0.44 -0.55 8.37 8.09 1awwA20 LEU 41 HA 0.17 0.10 0.54 -0.75 4.35 4.41 1awwA20 LEU 41 HB2 0.28 -0.06 0.11 -0.04 1.64 1.94 1awwA20 LEU 41 HB3 0.16 0.13 -0.16 -0.04 1.64 1.74 1awwA20 LEU 41 HG 0.31 0.24 -0.04 -0.04 1.64 2.12 1awwA20 LEU 41 HD13 0.26 -0.02 -0.05 -0.04 0.93 1.08 1awwA20 LEU 41 HD23 0.16 -0.07 -0.14 -0.04 0.89 0.80 1awwA20 PRO 42 HA 0.18 0.12 0.39 -0.51 4.44 4.62 1awwA20 PRO 42 HB2 -0.27 -0.10 0.08 -0.04 2.28 1.95 1awwA20 PRO 42 HB3 -0.04 0.05 0.19 -0.04 2.02 2.18 1awwA20 PRO 42 HG2 0.20 0.02 0.11 -0.04 2.03 2.32 1awwA20 PRO 42 HG3 0.09 0.08 0.12 -0.04 2.03 2.27 1awwA20 PRO 42 HD2 0.26 0.11 0.25 -0.04 3.68 4.25 1awwA20 PRO 42 HD3 0.15 0.17 0.19 -0.04 3.65 4.12 1awwA20 TRP 43 H 0.50 -0.00 -0.56 -0.55 7.97 7.37 1awwA20 TRP 43 HA -0.24 0.05 0.08 -0.75 4.62 3.75 1awwA20 TRP 43 HB2 0.15 0.01 -0.00 -0.04 3.23 3.34 1awwA20 TRP 43 HB3 0.24 -0.00 -0.10 -0.04 3.23 3.33 1awwA20 TRP 43 HD1 0.05 -0.02 -0.02 -0.04 7.22 7.18 1awwA20 TRP 43 HE1 0.02 0.03 -0.01 -0.04 10.20 10.20 1awwA20 TRP 43 HE3 0.14 -0.04 -0.21 -0.04 7.59 7.44 1awwA20 TRP 43 HZ2 -0.01 0.02 -0.02 -0.04 7.44 7.39 1awwA20 TRP 43 HZ3 0.28 0.02 -0.05 -0.04 7.13 7.34 1awwA20 TRP 43 HH2 0.02 0.03 -0.02 -0.04 7.19 7.18 1awwA20 TRP 44 H -0.12 0.27 0.28 -0.55 7.97 7.86 1awwA20 TRP 44 HA -0.07 0.15 0.64 -0.75 4.62 4.58 1awwA20 TRP 44 HB2 -0.04 -0.08 0.14 -0.04 3.23 3.20 1awwA20 TRP 44 HB3 -0.04 0.13 0.33 -0.04 3.23 3.60 1awwA20 TRP 44 HD1 0.01 0.34 -0.44 -0.04 7.22 7.09 1awwA20 TRP 44 HE1 -0.00 -0.08 0.02 -0.04 10.20 10.10 1awwA20 TRP 44 HE3 -0.00 -0.11 -0.07 -0.04 7.59 7.37 1awwA20 TRP 44 HZ2 -0.02 -0.05 0.03 -0.04 7.44 7.37 1awwA20 TRP 44 HZ3 0.02 -0.02 -0.11 -0.04 7.13 6.97 1awwA20 TRP 44 HH2 -0.01 0.07 -0.07 -0.04 7.19 7.14 1awwA20 ARG 45 H 0.14 0.28 -0.01 -0.55 8.46 8.33 1awwA20 ARG 45 HA -0.13 0.50 0.92 -0.75 4.34 4.88 1awwA20 ARG 45 HB2 -0.03 -0.12 0.11 -0.04 1.90 1.82 1awwA20 ARG 45 HB3 -0.03 0.04 0.12 -0.04 1.80 1.88 1awwA20 ARG 45 HG2 -0.65 0.18 -0.21 -0.04 1.67 0.95 1awwA20 ARG 45 HG3 -0.21 -0.12 -0.50 -0.04 1.67 0.80 1awwA20 ARG 45 HD2 -0.00 0.03 -0.05 -0.04 3.22 3.16 1awwA20 ARG 45 HD3 -0.02 0.01 -0.09 -0.04 3.22 3.08 1awwA20 ALA 46 H 0.09 0.19 0.01 -0.55 8.40 8.15 1awwA20 ALA 46 HA 0.12 0.03 1.05 -0.75 4.34 4.79 1awwA20 ALA 46 HB3 0.20 -0.03 -0.03 -0.04 1.41 1.51 1awwA20 ARG 47 H 0.18 0.45 0.37 -0.55 8.46 8.90 1awwA20 ARG 47 HA 0.06 0.39 1.06 -0.75 4.34 5.10 1awwA20 ARG 47 HB2 0.09 -0.02 0.10 -0.04 1.90 2.04 1awwA20 ARG 47 HB3 0.05 -0.08 0.01 -0.04 1.80 1.73 1awwA20 ARG 47 HG2 0.04 -0.03 -0.54 -0.04 1.67 1.10 1awwA20 ARG 47 HG3 0.06 -0.06 -0.44 -0.04 1.67 1.19 1awwA20 ARG 47 HD2 0.03 0.02 -0.11 -0.04 3.22 3.12 1awwA20 ARG 47 HD3 0.05 -0.00 -0.05 -0.04 3.22 3.17 1awwA20 ASP 48 H 0.08 0.26 0.20 -0.55 8.40 8.39 1awwA20 ASP 48 HA 0.42 0.23 0.79 -0.75 4.63 5.32 1awwA20 ASP 48 HB2 0.25 0.00 0.15 -0.04 2.71 3.07 1awwA20 ASP 48 HB3 0.09 0.10 -0.04 -0.04 2.70 2.80 1awwA20 LYS 49 H 0.16 0.23 0.10 -0.55 8.42 8.35 1awwA20 LYS 49 HA 0.04 0.17 0.66 -0.75 4.32 4.44 1awwA20 LYS 49 HB2 0.08 0.00 0.18 -0.04 1.87 2.09 1awwA20 LYS 49 HB3 0.04 0.02 0.25 -0.04 1.79 2.07 1awwA20 LYS 49 HG2 0.11 0.02 -0.08 -0.04 1.46 1.46 1awwA20 LYS 49 HG3 0.06 0.03 0.06 -0.04 1.46 1.56 1awwA20 LYS 49 HD2 0.05 0.02 0.01 -0.04 1.69 1.73 1awwA20 LYS 49 HD3 0.03 -0.01 0.07 -0.04 1.68 1.72 1awwA20 LYS 49 HE2 -0.02 -0.03 0.03 -0.04 2.99 2.93 1awwA20 LYS 49 HE3 0.03 0.04 -0.05 -0.04 2.99 2.97 1awwA20 ASN 50 H 0.04 0.07 -0.58 -0.55 8.53 7.51 1awwA20 ASN 50 HA 0.01 0.22 0.63 -0.75 4.76 4.86 1awwA20 ASN 50 HB2 0.03 -0.09 -0.10 -0.04 2.88 2.68 1awwA20 ASN 50 HB3 0.02 0.04 0.10 -0.04 2.79 2.91 1awwA20 ASN 50 HD21 0.02 -0.03 0.10 -0.04 7.03 7.08 1awwA20 ASN 50 HD22 0.02 -0.01 0.02 -0.04 7.74 7.73 1awwA20 GLY 51 H -0.00 0.15 0.02 -0.55 8.43 8.06 1awwA20 GLY 51 HA2 -0.02 0.03 0.28 -0.51 4.01 3.80 1awwA20 GLY 51 HA3 -0.01 0.10 0.39 -0.51 4.01 3.98 1awwA20 GLN 52 H 0.02 -0.10 -0.23 -0.55 8.47 7.62 1awwA20 GLN 52 HA 0.01 0.22 0.88 -0.75 4.36 4.73 1awwA20 GLN 52 HB2 0.02 -0.17 -0.03 -0.04 2.15 1.93 1awwA20 GLN 52 HB3 0.01 0.05 -0.08 -0.04 2.02 1.96 1awwA20 GLN 52 HG2 0.01 0.04 -0.01 -0.04 2.40 2.40 1awwA20 GLN 52 HG3 0.01 0.20 -0.30 -0.04 2.39 2.26 1awwA20 GLN 52 HE21 0.01 0.12 -0.03 -0.04 6.97 7.03 1awwA20 GLN 52 HE22 0.01 -0.02 -0.02 -0.04 7.69 7.62 1awwA20 GLU 53 H 0.02 0.18 0.12 -0.55 8.60 8.38 1awwA20 GLU 53 HA 0.04 0.17 0.62 -0.75 4.29 4.37 1awwA20 GLU 53 HB2 0.04 -0.00 0.06 -0.04 2.09 2.15 1awwA20 GLU 53 HB3 0.05 0.04 -0.05 -0.04 1.99 1.99 1awwA20 GLU 53 HG2 0.04 0.02 -0.14 -0.04 2.34 2.21 1awwA20 GLU 53 HG3 0.03 -0.10 -0.25 -0.04 2.34 1.98 1awwA20 GLY 54 H 0.06 0.48 0.21 -0.55 8.43 8.63 1awwA20 GLY 54 HA2 0.15 0.18 0.50 -0.51 4.01 4.33 1awwA20 GLY 54 HA3 0.05 -0.07 0.22 -0.51 4.01 3.71 1awwA20 TYR 55 H 0.24 0.26 0.35 -0.55 8.29 8.59 1awwA20 TYR 55 HA 0.14 0.55 0.94 -0.75 4.56 5.44 1awwA20 TYR 55 HB2 0.09 -0.12 -0.13 -0.04 3.06 2.86 1awwA20 TYR 55 HB3 0.43 -0.04 -0.07 -0.04 2.98 3.26 1awwA20 TYR 55 HD2 0.10 -0.09 -0.30 -0.04 7.15 6.83 1awwA20 TYR 55 HE2 0.03 -0.02 -0.11 -0.04 6.85 6.72 1awwA20 ILE 56 H 0.08 0.23 0.13 -0.55 8.25 8.14 1awwA20 ILE 56 HA -0.17 0.26 0.81 -0.75 4.18 4.33 1awwA20 ILE 56 HB 0.05 -0.14 0.07 -0.04 1.89 1.84 1awwA20 ILE 56 HG12 -0.01 -0.10 -0.68 -0.04 1.49 0.67 1awwA20 ILE 56 HG13 0.02 -0.01 -0.24 -0.04 1.21 0.93 1awwA20 ILE 56 HG23 -0.33 0.04 -0.25 -0.04 0.93 0.35 1awwA20 ILE 56 HD13 -0.27 0.10 -0.15 -0.04 0.88 0.52 1awwA20 PRO 57 HA -1.30 0.03 0.16 -0.51 4.44 2.82 1awwA20 PRO 57 HB2 -0.54 -0.12 0.03 -0.04 2.28 1.60 1awwA20 PRO 57 HB3 -1.87 0.04 0.04 -0.04 2.02 0.20 1awwA20 PRO 57 HG2 -0.88 0.07 0.07 -0.04 2.03 1.25 1awwA20 PRO 57 HG3 -1.82 0.05 0.03 -0.04 2.03 0.25 1awwA20 PRO 57 HD2 -0.33 0.17 0.17 -0.04 3.68 3.65 1awwA20 PRO 57 HD3 -0.25 0.15 0.01 -0.04 3.65 3.52 1awwA20 SER 58 H -0.77 0.27 0.17 -0.55 8.46 7.58 1awwA20 SER 58 HA -1.42 0.09 0.38 -0.75 4.49 2.79 1awwA20 SER 58 HB2 -0.17 -0.18 0.24 -0.04 3.95 3.80 1awwA20 SER 58 HB3 0.05 0.03 0.05 -0.04 3.93 4.02 1awwA20 ASN 59 H -0.26 -0.00 -0.15 -0.55 8.53 7.56 1awwA20 ASN 59 HA -0.10 0.11 0.41 -0.75 4.76 4.42 1awwA20 ASN 59 HB2 -0.10 0.04 0.04 -0.04 2.88 2.81 1awwA20 ASN 59 HB3 -0.10 -0.03 0.10 -0.04 2.79 2.72 1awwA20 ASN 59 HD21 -0.20 0.03 -0.16 -0.04 7.03 6.66 1awwA20 ASN 59 HD22 -0.06 -0.01 -0.07 -0.04 7.74 7.56 1awwA20 TYR 60 H -0.12 0.03 -0.36 -0.55 8.29 7.30 1awwA20 TYR 60 HA -0.09 -0.06 0.40 -0.75 4.56 4.06 1awwA20 TYR 60 HB2 -0.34 0.06 0.13 -0.04 3.06 2.87 1awwA20 TYR 60 HB3 -0.11 -0.00 0.03 -0.04 2.98 2.85 1awwA20 TYR 60 HD2 -0.12 -0.01 0.02 -0.04 7.15 6.99 1awwA20 TYR 60 HE2 -0.07 0.06 -0.19 -0.04 6.85 6.61 1awwA20 VAL 61 H -0.17 0.45 -0.59 -0.55 8.24 7.38 1awwA20 VAL 61 HA 0.03 0.07 0.80 -0.75 4.13 4.27 1awwA20 VAL 61 HB 0.20 0.02 0.07 -0.04 2.12 2.37 1awwA20 VAL 61 HG13 0.11 -0.04 -0.23 -0.04 0.97 0.77 1awwA20 VAL 61 HG23 -0.31 0.01 -0.15 -0.04 0.95 0.46 1awwA20 THR 62 H 0.08 0.21 0.04 -0.55 8.28 8.06 1awwA20 THR 62 HA 0.12 0.20 0.71 -0.75 4.39 4.66 1awwA20 THR 62 HB -0.01 0.12 -0.22 -0.04 4.32 4.17 1awwA20 THR 62 HG23 -0.01 0.04 -0.06 -0.04 1.22 1.14 1awwA20 GLU 63 H 0.01 0.17 0.18 -0.55 8.60 8.42 1awwA20 GLU 63 HA 0.00 0.24 0.82 -0.75 4.29 4.60 1awwA20 GLU 63 HB2 -0.01 0.02 0.22 -0.04 2.09 2.29 1awwA20 GLU 63 HB3 -0.02 -0.04 0.05 -0.04 1.99 1.94 1awwA20 GLU 63 HG2 -0.03 0.04 0.09 -0.04 2.34 2.40 1awwA20 GLU 63 HG3 0.00 -0.01 -0.02 -0.04 2.34 2.28 1awwA20 ALA 64 H -0.05 0.43 -0.12 -0.55 8.40 8.11 1awwA20 ALA 64 HA -0.08 0.05 -0.18 -0.75 4.34 3.38 1awwA20 ALA 64 HB3 -0.13 -0.02 -0.11 -0.04 1.41 1.10 1awwA20 GLU 65 H -0.05 0.01 -0.39 -0.55 8.60 7.62 1awwA20 GLU 65 HA -0.04 0.23 0.78 -0.75 4.29 4.50 1awwA20 GLU 65 HB2 -0.04 -0.01 -0.06 -0.04 2.09 1.94 1awwA20 GLU 65 HB3 -0.03 -0.10 0.00 -0.04 1.99 1.83 1awwA20 GLU 65 HG2 -0.03 -0.01 -0.06 -0.04 2.34 2.20 1awwA20 GLU 65 HG3 -0.04 0.11 -0.07 -0.04 2.34 2.31 1awwA20 ASP 66 H -0.02 0.05 0.05 -0.55 8.40 7.92 1awwA20 ASP 66 HA -0.02 0.11 0.54 -0.75 4.63 4.51 1awwA20 ASP 66 HB2 -0.03 0.14 -0.48 -0.04 2.71 2.30 1awwA20 ASP 66 HB3 -0.02 -0.05 -0.00 -0.04 2.70 2.58 1awwA20 SER 67 H -0.02 0.17 0.07 -0.55 8.46 8.14 1awwA20 SER 67 HA -0.01 0.26 0.67 -0.75 4.49 4.65 1awwA20 SER 67 HB2 -0.01 0.02 -0.22 -0.04 3.95 3.70 1awwA20 SER 67 HB3 -0.01 0.01 0.06 -0.04 3.93 3.94