============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 9 rings ring int. center anis. iso. TRP 11 1.040 6.437 -1.301 1.617 -99.200 -91.000 TRP6 11 1.020 4.188 -1.533 0.944 -99.200 -91.000 PHE 28 1.000 -8.236 3.746 3.955 -99.200 -91.000 TRP 31 1.040 -6.086 -1.477 7.124 -99.200 -91.000 TRP6 31 1.020 -5.436 -0.039 5.371 -99.200 -91.000 HIS 49 0.900 4.278 1.745 0.823 -99.200 -91.000 TYR 50 0.840 -4.201 3.915 0.448 -99.200 -91.000 TYR 53 0.840 5.592 7.184 0.302 -99.200 -91.000 PHE 54 1.000 -1.185 5.083 -2.659 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1x41A20 GLY 1 HA2 -0.02 -0.04 0.13 -0.51 4.01 3.57 1x41A20 GLY 1 HA3 -0.02 0.01 0.21 -0.51 4.01 3.70 1x41A20 SER 2 H -0.01 0.08 0.12 -0.55 8.46 8.10 1x41A20 SER 2 HA -0.01 0.18 0.77 -0.75 4.49 4.67 1x41A20 SER 2 HB2 -0.01 -0.06 0.16 -0.04 3.95 4.00 1x41A20 SER 2 HB3 -0.00 -0.02 0.00 -0.04 3.93 3.86 1x41A20 SER 3 H -0.00 -0.01 0.11 -0.55 8.46 8.01 1x41A20 SER 3 HA 0.00 0.10 0.41 -0.75 4.49 4.25 1x41A20 SER 3 HB2 0.01 -0.00 0.07 -0.04 3.95 3.98 1x41A20 SER 3 HB3 0.01 -0.05 0.07 -0.04 3.93 3.92 1x41A20 GLY 4 H 0.01 0.14 0.10 -0.55 8.43 8.13 1x41A20 GLY 4 HA2 0.00 0.24 0.50 -0.51 4.01 4.25 1x41A20 GLY 4 HA3 0.00 0.02 0.36 -0.51 4.01 3.88 1x41A20 SER 5 H 0.02 0.31 -0.91 -0.55 8.46 7.33 1x41A20 SER 5 HA 0.09 0.03 0.14 -0.75 4.49 3.99 1x41A20 SER 5 HB2 -0.00 0.11 -0.40 -0.04 3.95 3.62 1x41A20 SER 5 HB3 -0.05 -0.05 0.19 -0.04 3.93 3.98 1x41A20 SER 6 H 0.02 0.05 -0.38 -0.55 8.46 7.59 1x41A20 SER 6 HA -0.03 0.11 0.81 -0.75 4.49 4.62 1x41A20 SER 6 HB2 -0.01 0.18 -0.22 -0.04 3.95 3.86 1x41A20 SER 6 HB3 0.00 -0.06 0.02 -0.04 3.93 3.85 1x41A20 GLY 7 H -0.00 0.10 0.00 -0.55 8.43 7.98 1x41A20 GLY 7 HA2 0.02 0.08 0.26 -0.51 4.01 3.87 1x41A20 GLY 7 HA3 0.03 0.09 0.41 -0.51 4.01 4.03 1x41A20 ASP 8 H 0.03 0.07 0.05 -0.55 8.40 8.00 1x41A20 ASP 8 HA 0.09 0.23 0.90 -0.75 4.63 5.09 1x41A20 ASP 8 HB2 0.11 0.07 0.09 -0.04 2.71 2.94 1x41A20 ASP 8 HB3 0.16 -0.10 0.06 -0.04 2.70 2.78 1x41A20 PRO 9 HA 0.05 0.09 0.38 -0.51 4.44 4.45 1x41A20 PRO 9 HB2 0.04 0.04 -0.03 -0.04 2.28 2.29 1x41A20 PRO 9 HB3 0.04 0.03 0.05 -0.04 2.02 2.09 1x41A20 PRO 9 HG2 0.06 -0.02 0.07 -0.04 2.03 2.11 1x41A20 PRO 9 HG3 0.04 0.07 0.06 -0.04 2.03 2.16 1x41A20 PRO 9 HD2 0.08 0.05 0.32 -0.04 3.68 4.08 1x41A20 PRO 9 HD3 0.05 0.34 -0.02 -0.04 3.65 3.98 1x41A20 SER 10 H 0.13 0.01 -0.16 -0.55 8.46 7.89 1x41A20 SER 10 HA 0.07 0.16 0.63 -0.75 4.49 4.59 1x41A20 SER 10 HB2 0.11 0.02 0.05 -0.04 3.95 4.09 1x41A20 SER 10 HB3 0.25 -0.08 0.10 -0.04 3.93 4.16 1x41A20 TRP 11 H 0.37 -0.07 -0.08 -0.55 7.97 7.63 1x41A20 TRP 11 HA -0.08 0.12 0.53 -0.75 4.62 4.44 1x41A20 TRP 11 HB2 -0.02 -0.04 0.04 -0.04 3.23 3.17 1x41A20 TRP 11 HB3 -0.17 0.02 0.01 -0.04 3.23 3.05 1x41A20 TRP 11 HD1 -0.04 -0.08 -0.11 -0.04 7.22 6.95 1x41A20 TRP 11 HE1 -0.07 -0.02 -0.09 -0.04 10.20 9.98 1x41A20 TRP 11 HE3 -0.48 -0.02 -0.12 -0.04 7.59 6.93 1x41A20 TRP 11 HZ2 -0.09 -0.09 -0.40 -0.04 7.44 6.82 1x41A20 TRP 11 HZ3 -0.10 0.11 -0.24 -0.04 7.13 6.86 1x41A20 TRP 11 HH2 -0.02 -0.01 -0.10 -0.04 7.19 7.03 1x41A20 THR 12 H 0.03 0.09 0.17 -0.55 8.28 8.03 1x41A20 THR 12 HA 0.06 0.34 0.90 -0.75 4.39 4.94 1x41A20 THR 12 HB 0.00 -0.05 0.15 -0.04 4.32 4.38 1x41A20 THR 12 HG23 -0.04 0.11 -0.19 -0.04 1.22 1.07 1x41A20 ALA 13 H 0.04 0.26 0.17 -0.55 8.40 8.32 1x41A20 ALA 13 HA 0.07 0.12 0.42 -0.75 4.34 4.19 1x41A20 ALA 13 HB3 0.03 0.06 0.10 -0.04 1.41 1.56 1x41A20 GLN 14 H 0.02 0.11 -0.15 -0.55 8.47 7.90 1x41A20 GLN 14 HA 0.04 0.09 0.39 -0.75 4.36 4.13 1x41A20 GLN 14 HB2 -0.02 -0.01 0.04 -0.04 2.15 2.12 1x41A20 GLN 14 HB3 -0.00 0.08 0.03 -0.04 2.02 2.08 1x41A20 GLN 14 HG2 0.01 -0.10 0.08 -0.04 2.40 2.35 1x41A20 GLN 14 HG3 -0.01 0.08 0.04 -0.04 2.39 2.45 1x41A20 GLN 14 HE21 0.01 -0.01 0.01 -0.04 6.97 6.93 1x41A20 GLN 14 HE22 0.01 0.04 -0.00 -0.04 7.69 7.70 1x41A20 GLU 15 H 0.01 0.08 -0.32 -0.55 8.60 7.83 1x41A20 GLU 15 HA -0.03 0.10 0.38 -0.75 4.29 3.98 1x41A20 GLU 15 HB2 -0.05 -0.02 0.19 -0.04 2.09 2.17 1x41A20 GLU 15 HB3 -0.29 0.03 -0.05 -0.04 1.99 1.64 1x41A20 GLU 15 HG2 -1.01 0.04 -0.02 -0.04 2.34 1.32 1x41A20 GLU 15 HG3 -0.36 0.05 0.02 -0.04 2.34 2.01 1x41A20 GLU 16 H 0.21 0.37 -0.20 -0.55 8.60 8.43 1x41A20 GLU 16 HA 0.41 0.04 0.37 -0.75 4.29 4.36 1x41A20 GLU 16 HB2 0.14 0.13 0.21 -0.04 2.09 2.53 1x41A20 GLU 16 HB3 0.15 0.02 0.02 -0.04 1.99 2.13 1x41A20 GLU 16 HG2 0.31 -0.03 -0.01 -0.04 2.34 2.57 1x41A20 GLU 16 HG3 0.20 0.11 -0.03 -0.04 2.34 2.58 1x41A20 MET 17 H 0.14 0.50 -0.02 -0.55 8.47 8.55 1x41A20 MET 17 HA 0.14 0.04 0.42 -0.75 4.52 4.37 1x41A20 MET 17 HB2 0.08 0.07 0.18 -0.04 2.15 2.43 1x41A20 MET 17 HB3 0.07 -0.01 -0.01 -0.04 2.03 2.05 1x41A20 MET 17 HG2 0.08 -0.00 0.05 -0.04 2.63 2.71 1x41A20 MET 17 HG3 0.08 0.04 0.06 -0.04 2.56 2.70 1x41A20 MET 17 HE3 0.04 -0.00 -0.04 -0.04 2.10 2.06 1x41A20 ALA 18 H 0.10 0.62 -0.07 -0.55 8.40 8.50 1x41A20 ALA 18 HA 0.07 -0.02 0.34 -0.75 4.34 3.98 1x41A20 ALA 18 HB3 0.05 0.06 0.03 -0.04 1.41 1.51 1x41A20 LEU 19 H 0.24 0.54 -0.42 -0.55 8.37 8.18 1x41A20 LEU 19 HA 0.25 -0.04 0.37 -0.75 4.35 4.17 1x41A20 LEU 19 HB2 0.50 0.09 0.13 -0.04 1.64 2.32 1x41A20 LEU 19 HB3 0.50 0.19 0.17 -0.04 1.64 2.46 1x41A20 LEU 19 HG 0.64 -0.04 -0.13 -0.04 1.64 2.07 1x41A20 LEU 19 HD13 0.41 -0.02 0.01 -0.04 0.93 1.29 1x41A20 LEU 19 HD23 0.67 -0.01 -0.02 -0.04 0.89 1.49 1x41A20 LEU 20 H 0.23 0.50 -0.07 -0.55 8.37 8.49 1x41A20 LEU 20 HA 0.08 0.01 0.43 -0.75 4.35 4.12 1x41A20 LEU 20 HB2 0.10 0.11 0.21 -0.04 1.64 2.02 1x41A20 LEU 20 HB3 -0.00 -0.03 0.01 -0.04 1.64 1.58 1x41A20 LEU 20 HG 0.27 0.09 0.09 -0.04 1.64 2.05 1x41A20 LEU 20 HD13 0.21 -0.01 -0.02 -0.04 0.93 1.06 1x41A20 LEU 20 HD23 -0.90 -0.01 0.00 -0.04 0.89 -0.05 1x41A20 GLU 21 H 0.09 0.70 -0.00 -0.55 8.60 8.85 1x41A20 GLU 21 HA 0.04 0.03 0.35 -0.75 4.29 3.96 1x41A20 GLU 21 HB2 0.06 0.07 0.09 -0.04 2.09 2.27 1x41A20 GLU 21 HB3 0.04 -0.02 0.02 -0.04 1.99 1.98 1x41A20 GLU 21 HG2 0.06 0.24 -0.03 -0.04 2.34 2.57 1x41A20 GLU 21 HG3 0.04 -0.04 -0.05 -0.04 2.34 2.25 1x41A20 ALA 22 H 0.08 0.59 -0.31 -0.55 8.40 8.21 1x41A20 ALA 22 HA 0.03 0.05 0.55 -0.75 4.34 4.21 1x41A20 ALA 22 HB3 0.07 0.02 0.14 -0.04 1.41 1.59 1x41A20 VAL 23 H 0.08 0.78 0.04 -0.55 8.24 8.59 1x41A20 VAL 23 HA -0.07 -0.04 0.33 -0.75 4.13 3.61 1x41A20 VAL 23 HB 0.10 0.11 0.13 -0.04 2.12 2.43 1x41A20 VAL 23 HG13 -0.09 -0.03 -0.13 -0.04 0.97 0.68 1x41A20 VAL 23 HG23 0.01 -0.03 -0.00 -0.04 0.95 0.88 1x41A20 MET 24 H 0.03 0.34 -0.62 -0.55 8.47 7.67 1x41A20 MET 24 HA 0.00 0.09 0.66 -0.75 4.52 4.53 1x41A20 MET 24 HB2 0.01 -0.06 0.02 -0.04 2.15 2.08 1x41A20 MET 24 HB3 0.01 -0.00 -0.01 -0.04 2.03 1.99 1x41A20 MET 24 HG2 0.02 0.07 0.20 -0.04 2.63 2.88 1x41A20 MET 24 HG3 0.01 0.05 -0.21 -0.04 2.56 2.37 1x41A20 MET 24 HE3 0.01 -0.01 -0.06 -0.04 2.10 2.00 1x41A20 ASP 25 H 0.01 0.21 -0.17 -0.55 8.40 7.91 1x41A20 ASP 25 HA -0.00 0.06 0.57 -0.75 4.63 4.51 1x41A20 ASP 25 HB2 0.01 0.08 0.32 -0.04 2.71 3.07 1x41A20 ASP 25 HB3 0.00 -0.08 0.01 -0.04 2.70 2.60 1x41A20 CYS 26 H -0.02 0.54 -0.04 -0.55 8.50 8.43 1x41A20 CYS 26 HA -0.03 0.15 0.85 -0.75 4.58 4.80 1x41A20 CYS 26 HB2 -0.05 -0.01 0.12 -0.04 2.97 2.98 1x41A20 CYS 26 HB3 -0.05 -0.08 0.01 -0.04 2.97 2.81 1x41A20 GLY 27 H -0.08 0.11 0.06 -0.55 8.43 7.98 1x41A20 GLY 27 HA2 -0.05 0.16 0.33 -0.51 4.01 3.95 1x41A20 GLY 27 HA3 -0.07 0.16 0.71 -0.51 4.01 4.30 1x41A20 PHE 28 H 0.00 0.17 0.18 -0.55 8.34 8.14 1x41A20 PHE 28 HA -0.54 0.05 0.53 -0.75 4.62 3.91 1x41A20 PHE 28 HB2 -0.21 0.08 0.14 -0.04 3.15 3.12 1x41A20 PHE 28 HB3 -0.21 0.03 0.06 -0.04 3.06 2.90 1x41A20 PHE 28 HD2 -0.32 0.03 -0.08 -0.04 7.28 6.87 1x41A20 PHE 28 HE2 -0.02 0.02 -0.01 -0.04 7.38 7.33 1x41A20 PHE 28 HZ 0.33 0.03 0.01 -0.04 7.32 7.65 1x41A20 GLY 29 H -2.15 0.16 0.13 -0.55 8.43 6.03 1x41A20 GLY 29 HA2 -1.15 0.02 0.41 -0.51 4.01 2.78 1x41A20 GLY 29 HA3 -0.41 0.23 0.60 -0.51 4.01 3.91 1x41A20 ASN 30 H -0.55 0.38 -0.96 -0.55 8.53 6.85 1x41A20 ASN 30 HA -0.22 0.12 0.49 -0.75 4.76 4.40 1x41A20 ASN 30 HB2 -0.18 0.04 0.07 -0.04 2.88 2.78 1x41A20 ASN 30 HB3 -0.11 -0.08 0.11 -0.04 2.79 2.67 1x41A20 ASN 30 HD21 -0.11 -0.11 -0.42 -0.04 7.03 6.35 1x41A20 ASN 30 HD22 -0.10 0.09 -0.25 -0.04 7.74 7.43 1x41A20 TRP 31 H -0.74 0.55 -0.81 -0.55 7.97 6.42 1x41A20 TRP 31 HA -0.10 0.05 0.21 -0.75 4.62 4.03 1x41A20 TRP 31 HB2 -0.05 0.00 -0.01 -0.04 3.23 3.13 1x41A20 TRP 31 HB3 -0.04 0.07 0.02 -0.04 3.23 3.24 1x41A20 TRP 31 HD1 -0.06 0.02 0.04 -0.04 7.22 7.19 1x41A20 TRP 31 HE1 -0.09 0.04 0.05 -0.04 10.20 10.16 1x41A20 TRP 31 HE3 -0.15 -0.01 -0.11 -0.04 7.59 7.28 1x41A20 TRP 31 HZ2 -0.34 0.07 0.03 -0.04 7.44 7.16 1x41A20 TRP 31 HZ3 -0.38 0.10 -0.07 -0.04 7.13 6.74 1x41A20 TRP 31 HH2 -0.70 0.07 0.05 -0.04 7.19 6.56 1x41A20 GLN 32 H 0.08 0.08 -0.62 -0.55 8.47 7.45 1x41A20 GLN 32 HA 0.08 0.05 0.40 -0.75 4.36 4.14 1x41A20 GLN 32 HB2 0.05 0.01 0.05 -0.04 2.15 2.23 1x41A20 GLN 32 HB3 0.01 -0.04 0.08 -0.04 2.02 2.03 1x41A20 GLN 32 HG2 0.01 0.03 -0.05 -0.04 2.40 2.35 1x41A20 GLN 32 HG3 0.02 0.04 -0.34 -0.04 2.39 2.07 1x41A20 GLN 32 HE21 0.03 -0.00 -0.01 -0.04 6.97 6.95 1x41A20 GLN 32 HE22 0.02 0.01 -0.01 -0.04 7.69 7.68 1x41A20 ASP 33 H -0.01 0.13 0.00 -0.55 8.40 7.97 1x41A20 ASP 33 HA 0.00 0.06 0.38 -0.75 4.63 4.31 1x41A20 ASP 33 HB2 -0.03 -0.03 0.15 -0.04 2.71 2.75 1x41A20 ASP 33 HB3 -0.04 0.05 0.04 -0.04 2.70 2.71 1x41A20 VAL 34 H 0.01 0.51 -0.28 -0.55 8.24 7.94 1x41A20 VAL 34 HA 0.04 0.03 0.33 -0.75 4.13 3.77 1x41A20 VAL 34 HB 0.18 0.07 -0.05 -0.04 2.12 2.27 1x41A20 VAL 34 HG13 0.17 -0.02 -0.07 -0.04 0.97 1.01 1x41A20 VAL 34 HG23 -0.05 0.04 -0.23 -0.04 0.95 0.67 1x41A20 ALA 35 H 0.09 0.50 -0.36 -0.55 8.40 8.08 1x41A20 ALA 35 HA 0.06 -0.08 0.18 -0.75 4.34 3.75 1x41A20 ALA 35 HB3 0.05 0.03 0.11 -0.04 1.41 1.56 1x41A20 ASN 36 H 0.03 0.42 -0.93 -0.55 8.53 7.51 1x41A20 ASN 36 HA 0.01 0.02 0.37 -0.75 4.76 4.41 1x41A20 ASN 36 HB2 0.02 0.14 0.23 -0.04 2.88 3.23 1x41A20 ASN 36 HB3 0.01 -0.05 0.02 -0.04 2.79 2.73 1x41A20 ASN 36 HD21 0.00 -0.04 0.03 -0.04 7.03 6.98 1x41A20 ASN 36 HD22 0.00 -0.03 0.03 -0.04 7.74 7.70 1x41A20 GLN 37 H 0.03 0.31 0.04 -0.55 8.47 8.30 1x41A20 GLN 37 HA 0.00 0.14 0.66 -0.75 4.36 4.41 1x41A20 GLN 37 HB2 0.04 0.08 0.08 -0.04 2.15 2.30 1x41A20 GLN 37 HB3 0.02 -0.05 0.08 -0.04 2.02 2.03 1x41A20 GLN 37 HG2 0.01 0.02 -0.01 -0.04 2.40 2.38 1x41A20 GLN 37 HG3 0.02 0.01 0.01 -0.04 2.39 2.39 1x41A20 GLN 37 HE21 0.03 0.01 -0.04 -0.04 6.97 6.93 1x41A20 GLN 37 HE22 0.03 -0.02 -0.07 -0.04 7.69 7.59 1x41A20 MET 38 H 0.03 0.35 -0.32 -0.55 8.47 7.98 1x41A20 MET 38 HA -0.04 0.11 0.63 -0.75 4.52 4.46 1x41A20 MET 38 HB2 0.07 0.02 -0.20 -0.04 2.15 2.00 1x41A20 MET 38 HB3 0.03 -0.09 -0.03 -0.04 2.03 1.90 1x41A20 MET 38 HG2 0.11 0.12 -0.17 -0.04 2.63 2.65 1x41A20 MET 38 HG3 0.21 -0.04 -0.14 -0.04 2.56 2.54 1x41A20 MET 38 HE3 -0.03 -0.03 0.00 -0.04 2.10 2.00 1x41A20 CYS 39 H -0.01 0.31 -0.49 -0.55 8.50 7.76 1x41A20 CYS 39 HA -0.02 0.02 0.39 -0.75 4.58 4.22 1x41A20 CYS 39 HB2 -0.01 0.21 0.19 -0.04 2.97 3.31 1x41A20 CYS 39 HB3 -0.03 -0.06 -0.01 -0.04 2.97 2.82 1x41A20 THR 40 H -0.10 0.02 -1.02 -0.55 8.28 6.63 1x41A20 THR 40 HA -0.12 -0.01 0.29 -0.75 4.39 3.80 1x41A20 THR 40 HB -0.25 -0.05 0.06 -0.04 4.32 4.04 1x41A20 THR 40 HG23 -0.11 -0.00 0.00 -0.04 1.22 1.07 1x41A20 LYS 41 H -0.14 0.67 -0.68 -0.55 8.42 7.71 1x41A20 LYS 41 HA -0.14 0.14 0.70 -0.75 4.32 4.26 1x41A20 LYS 41 HB2 -0.17 -0.03 -0.13 -0.04 1.87 1.50 1x41A20 LYS 41 HB3 -0.16 -0.13 0.11 -0.04 1.79 1.57 1x41A20 LYS 41 HG2 -0.51 0.27 -0.71 -0.04 1.46 0.47 1x41A20 LYS 41 HG3 -0.74 0.01 -0.25 -0.04 1.46 0.44 1x41A20 LYS 41 HD2 -2.74 -0.07 -0.11 -0.04 1.69 -1.27 1x41A20 LYS 41 HD3 -0.91 -0.06 -0.12 -0.04 1.68 0.55 1x41A20 LYS 41 HE2 -0.53 0.15 -0.06 -0.04 2.99 2.51 1x41A20 LYS 41 HE3 -1.04 -0.04 -0.14 -0.04 2.99 1.73 1x41A20 THR 42 H -0.02 0.11 0.14 -0.55 8.28 7.95 1x41A20 THR 42 HA -0.01 0.26 0.76 -0.75 4.39 4.64 1x41A20 THR 42 HB -0.00 -0.04 0.09 -0.04 4.32 4.33 1x41A20 THR 42 HG23 -0.01 0.06 0.02 -0.04 1.22 1.25 1x41A20 LYS 43 H 0.02 0.30 0.16 -0.55 8.42 8.34 1x41A20 LYS 43 HA 0.07 0.11 0.27 -0.75 4.32 4.02 1x41A20 LYS 43 HB2 0.15 0.05 -0.14 -0.04 1.87 1.90 1x41A20 LYS 43 HB3 0.06 0.09 0.10 -0.04 1.79 2.00 1x41A20 LYS 43 HG2 0.02 -0.09 -0.02 -0.04 1.46 1.32 1x41A20 LYS 43 HG3 0.02 0.02 -0.42 -0.04 1.46 1.04 1x41A20 LYS 43 HD2 0.09 0.03 -0.08 -0.04 1.69 1.68 1x41A20 LYS 43 HD3 0.12 -0.04 -0.16 -0.04 1.68 1.56 1x41A20 LYS 43 HE2 0.03 -0.01 -0.01 -0.04 2.99 2.96 1x41A20 LYS 43 HE3 0.05 0.03 -0.02 -0.04 2.99 3.01 1x41A20 GLU 44 H -0.03 0.03 -0.59 -0.55 8.60 7.47 1x41A20 GLU 44 HA -0.22 0.10 0.43 -0.75 4.29 3.84 1x41A20 GLU 44 HB2 -0.03 -0.03 0.04 -0.04 2.09 2.02 1x41A20 GLU 44 HB3 -0.07 0.06 -0.01 -0.04 1.99 1.93 1x41A20 GLU 44 HG2 -0.05 0.03 -0.00 -0.04 2.34 2.27 1x41A20 GLU 44 HG3 -0.02 -0.04 0.00 -0.04 2.34 2.24 1x41A20 GLU 45 H 0.00 0.33 -0.05 -0.55 8.60 8.33 1x41A20 GLU 45 HA 0.05 0.07 0.51 -0.75 4.29 4.16 1x41A20 GLU 45 HB2 0.14 0.03 0.18 -0.04 2.09 2.40 1x41A20 GLU 45 HB3 0.41 0.02 -0.02 -0.04 1.99 2.35 1x41A20 GLU 45 HG2 0.06 -0.05 0.03 -0.04 2.34 2.33 1x41A20 GLU 45 HG3 0.09 0.01 0.07 -0.04 2.34 2.47 1x41A20 CYS 46 H 0.10 0.49 -0.19 -0.55 8.50 8.34 1x41A20 CYS 46 HA 0.58 0.03 0.24 -0.75 4.58 4.68 1x41A20 CYS 46 HB2 0.10 0.12 -0.03 -0.04 2.97 3.12 1x41A20 CYS 46 HB3 0.30 -0.00 -0.05 -0.04 2.97 3.17 1x41A20 GLU 47 H -0.42 0.24 -0.73 -0.55 8.60 7.15 1x41A20 GLU 47 HA -1.30 0.05 0.51 -0.75 4.29 2.79 1x41A20 GLU 47 HB2 -3.29 -0.03 0.09 -0.04 2.09 -1.17 1x41A20 GLU 47 HB3 -0.89 0.20 0.19 -0.04 1.99 1.44 1x41A20 GLU 47 HG2 -0.36 0.04 -0.34 -0.04 2.34 1.65 1x41A20 GLU 47 HG3 -0.61 -0.04 -0.01 -0.04 2.34 1.63 1x41A20 LYS 48 H -0.25 0.36 0.08 -0.55 8.42 8.05 1x41A20 LYS 48 HA -0.06 0.04 0.32 -0.75 4.32 3.86 1x41A20 LYS 48 HB2 -0.08 0.05 0.18 -0.04 1.87 1.98 1x41A20 LYS 48 HB3 -0.04 0.01 0.06 -0.04 1.79 1.78 1x41A20 LYS 48 HG2 -0.06 0.04 -0.08 -0.04 1.46 1.32 1x41A20 LYS 48 HG3 -0.05 -0.01 0.02 -0.04 1.46 1.38 1x41A20 LYS 48 HD2 -0.03 0.02 -0.02 -0.04 1.69 1.61 1x41A20 LYS 48 HD3 -0.03 -0.02 0.00 -0.04 1.68 1.59 1x41A20 LYS 48 HE2 -0.02 -0.00 -0.06 -0.04 2.99 2.86 1x41A20 LYS 48 HE3 -0.03 0.03 -0.04 -0.04 2.99 2.91 1x41A20 HIS 49 H -0.03 0.59 -0.24 -0.55 8.41 8.18 1x41A20 HIS 49 HA -0.31 0.02 0.32 -0.75 4.63 3.90 1x41A20 HIS 49 HB2 -0.92 -0.02 -0.00 -0.04 3.26 2.28 1x41A20 HIS 49 HB3 -0.61 0.08 -0.04 -0.04 3.20 2.59 1x41A20 HIS 49 HD2 -0.49 0.05 -0.20 -0.04 6.97 6.29 1x41A20 HIS 49 HE1 -0.58 -0.04 -0.05 -0.04 7.75 7.03 1x41A20 TYR 50 H 0.16 0.34 -0.43 -0.55 8.29 7.81 1x41A20 TYR 50 HA 0.29 -0.01 0.50 -0.75 4.56 4.58 1x41A20 TYR 50 HB2 0.37 0.12 0.20 -0.04 3.06 3.70 1x41A20 TYR 50 HB3 0.30 0.05 0.28 -0.04 2.98 3.57 1x41A20 TYR 50 HD2 0.48 0.03 -0.17 -0.04 7.15 7.45 1x41A20 TYR 50 HE2 0.09 0.02 -0.08 -0.04 6.85 6.83 1x41A20 MET 51 H 0.35 0.59 0.08 -0.55 8.47 8.94 1x41A20 MET 51 HA 0.33 -0.06 0.37 -0.75 4.52 4.41 1x41A20 MET 51 HB2 0.15 -0.01 0.02 -0.04 2.15 2.27 1x41A20 MET 51 HB3 0.17 0.10 0.11 -0.04 2.03 2.37 1x41A20 MET 51 HG2 0.65 -0.02 0.03 -0.04 2.63 3.25 1x41A20 MET 51 HG3 0.50 -0.04 0.02 -0.04 2.56 3.00 1x41A20 MET 51 HE3 0.21 0.03 0.03 -0.04 2.10 2.32 1x41A20 LYS 52 H -0.03 0.09 -1.01 -0.55 8.42 6.92 1x41A20 LYS 52 HA -0.16 0.05 0.33 -0.75 4.32 3.79 1x41A20 LYS 52 HB2 -0.17 -0.01 -0.03 -0.04 1.87 1.62 1x41A20 LYS 52 HB3 -0.20 0.12 0.14 -0.04 1.79 1.80 1x41A20 LYS 52 HG2 -0.32 -0.13 -0.09 -0.04 1.46 0.88 1x41A20 LYS 52 HG3 -0.99 0.05 -0.45 -0.04 1.46 0.03 1x41A20 LYS 52 HD2 -0.19 -0.04 -0.06 -0.04 1.69 1.35 1x41A20 LYS 52 HD3 -0.30 -0.09 -0.07 -0.04 1.68 1.18 1x41A20 LYS 52 HE2 -0.40 -0.07 -0.05 -0.04 2.99 2.43 1x41A20 LYS 52 HE3 -0.30 0.20 0.07 -0.04 2.99 2.92 1x41A20 TYR 53 H -0.15 0.26 -0.07 -0.55 8.29 7.77 1x41A20 TYR 53 HA -0.22 0.18 0.64 -0.75 4.56 4.40 1x41A20 TYR 53 HB2 -0.77 -0.06 0.17 -0.04 3.06 2.36 1x41A20 TYR 53 HB3 -0.40 -0.01 -0.03 -0.04 2.98 2.50 1x41A20 TYR 53 HD2 -0.47 0.12 0.00 -0.04 7.15 6.76 1x41A20 TYR 53 HE2 -0.30 -0.07 -0.12 -0.04 6.85 6.31 1x41A20 PHE 54 H -0.57 0.14 0.17 -0.55 8.34 7.52 1x41A20 PHE 54 HA -0.13 -0.02 0.36 -0.75 4.62 4.09 1x41A20 PHE 54 HB2 -0.74 0.17 0.10 -0.04 3.15 2.64 1x41A20 PHE 54 HB3 -0.45 -0.04 -0.00 -0.04 3.06 2.52 1x41A20 PHE 54 HD2 -0.71 -0.02 0.09 -0.04 7.28 6.60 1x41A20 PHE 54 HE2 0.02 -0.02 0.00 -0.04 7.38 7.34 1x41A20 PHE 54 HZ 0.02 0.01 0.01 -0.04 7.32 7.31 1x41A20 SER 55 H 0.09 0.25 -0.31 -0.55 8.46 7.94 1x41A20 SER 55 HA 0.08 -0.00 0.53 -0.75 4.49 4.35 1x41A20 SER 55 HB2 0.27 -0.20 0.07 -0.04 3.95 4.05 1x41A20 SER 55 HB3 0.13 0.38 0.26 -0.04 3.93 4.66 1x41A20 GLY 56 H 0.01 0.40 -0.70 -0.55 8.43 7.59 1x41A20 GLY 56 HA2 -0.04 -0.01 0.32 -0.51 4.01 3.77 1x41A20 GLY 56 HA3 -0.02 -0.12 0.34 -0.51 4.01 3.70 1x41A20 PRO 57 HA -0.16 0.18 0.45 -0.51 4.44 4.40 1x41A20 PRO 57 HB2 -0.08 -0.03 0.04 -0.04 2.28 2.17 1x41A20 PRO 57 HB3 -0.11 -0.01 0.13 -0.04 2.02 2.00 1x41A20 PRO 57 HG2 -0.05 -0.00 0.06 -0.04 2.03 2.00 1x41A20 PRO 57 HG3 -0.05 0.01 0.09 -0.04 2.03 2.04 1x41A20 PRO 57 HD2 -0.04 0.06 0.24 -0.04 3.68 3.90 1x41A20 PRO 57 HD3 -0.06 0.10 0.20 -0.04 3.65 3.84 1x41A20 SER 58 H -0.04 0.05 -0.31 -0.55 8.46 7.62 1x41A20 SER 58 HA -0.03 -0.04 0.52 -0.75 4.49 4.19 1x41A20 SER 58 HB2 -0.01 -0.09 0.07 -0.04 3.95 3.87 1x41A20 SER 58 HB3 -0.00 0.08 0.11 -0.04 3.93 4.08 1x41A20 SER 59 H -0.03 0.12 0.26 -0.55 8.46 8.26 1x41A20 SER 59 HA 0.01 0.21 0.88 -0.75 4.49 4.84 1x41A20 SER 59 HB2 -0.05 0.18 -0.07 -0.04 3.95 3.96 1x41A20 SER 59 HB3 -0.03 -0.09 0.03 -0.04 3.93 3.80 1x41A20 GLY 60 H 0.04 0.11 0.03 -0.55 8.43 8.06 1x41A20 GLY 60 HA2 0.05 0.02 0.18 -0.51 4.01 3.74 1x41A20 GLY 60 HA3 0.02 0.04 0.15 -0.51 4.01 3.72