============================================================================= 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 6.547 -1.125 1.371 -99.200 -91.000 TRP6 11 1.020 4.258 -1.378 0.857 -99.200 -91.000 PHE 28 1.000 -8.821 3.665 4.324 -99.200 -91.000 TRP 31 1.040 -6.154 -1.468 7.015 -99.200 -91.000 TRP6 31 1.020 -5.479 -0.069 5.240 -99.200 -91.000 HIS 49 0.900 4.493 1.943 1.026 -99.200 -91.000 TYR 50 0.840 -3.874 4.042 0.448 -99.200 -91.000 TYR 53 0.840 5.842 7.335 0.538 -99.200 -91.000 PHE 54 1.000 -0.972 5.337 -2.685 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1x41A11 GLY 1 HA2 -0.00 -0.05 0.21 -0.51 4.01 3.66 1x41A11 GLY 1 HA3 -0.00 -0.04 0.20 -0.51 4.01 3.66 1x41A11 SER 2 H -0.00 0.18 0.14 -0.55 8.46 8.23 1x41A11 SER 2 HA -0.00 0.15 0.77 -0.75 4.49 4.66 1x41A11 SER 2 HB2 -0.00 -0.02 -0.03 -0.04 3.95 3.86 1x41A11 SER 2 HB3 -0.00 -0.03 0.15 -0.04 3.93 4.01 1x41A11 SER 3 H -0.00 0.16 0.18 -0.55 8.46 8.25 1x41A11 SER 3 HA -0.00 0.21 0.92 -0.75 4.49 4.87 1x41A11 SER 3 HB2 -0.00 -0.01 0.05 -0.04 3.95 3.95 1x41A11 SER 3 HB3 -0.00 0.02 0.09 -0.04 3.93 4.00 1x41A11 GLY 4 H -0.01 0.24 0.15 -0.55 8.43 8.27 1x41A11 GLY 4 HA2 -0.01 0.08 0.38 -0.51 4.01 3.96 1x41A11 GLY 4 HA3 -0.01 0.08 0.35 -0.51 4.01 3.91 1x41A11 SER 5 H -0.02 0.19 0.12 -0.55 8.46 8.20 1x41A11 SER 5 HA -0.06 0.15 0.88 -0.75 4.49 4.70 1x41A11 SER 5 HB2 -0.04 0.04 0.09 -0.04 3.95 4.00 1x41A11 SER 5 HB3 -0.08 -0.09 -0.03 -0.04 3.93 3.69 1x41A11 SER 6 H -0.04 0.13 0.16 -0.55 8.46 8.17 1x41A11 SER 6 HA -0.00 0.15 0.41 -0.75 4.49 4.30 1x41A11 SER 6 HB2 0.02 -0.15 0.14 -0.04 3.95 3.92 1x41A11 SER 6 HB3 0.02 0.06 -0.01 -0.04 3.93 3.96 1x41A11 GLY 7 H -0.05 -0.10 0.01 -0.55 8.43 7.75 1x41A11 GLY 7 HA2 -0.02 0.01 0.15 -0.51 4.01 3.65 1x41A11 GLY 7 HA3 -0.00 0.29 0.88 -0.51 4.01 4.67 1x41A11 ASP 8 H -0.05 -0.10 0.09 -0.55 8.40 7.80 1x41A11 ASP 8 HA 0.06 0.11 0.37 -0.75 4.63 4.40 1x41A11 ASP 8 HB2 0.12 -0.08 0.08 -0.04 2.71 2.78 1x41A11 ASP 8 HB3 0.06 0.06 0.14 -0.04 2.70 2.92 1x41A11 PRO 9 HA 0.05 0.13 0.46 -0.51 4.44 4.57 1x41A11 PRO 9 HB2 0.04 0.00 0.05 -0.04 2.28 2.34 1x41A11 PRO 9 HB3 0.03 0.06 0.16 -0.04 2.02 2.23 1x41A11 PRO 9 HG2 0.05 -0.02 0.04 -0.04 2.03 2.06 1x41A11 PRO 9 HG3 0.03 0.05 0.07 -0.04 2.03 2.14 1x41A11 PRO 9 HD2 0.06 -0.04 0.20 -0.04 3.68 3.86 1x41A11 PRO 9 HD3 0.04 0.32 0.11 -0.04 3.65 4.08 1x41A11 SER 10 H 0.13 -0.03 -0.43 -0.55 8.46 7.59 1x41A11 SER 10 HA 0.12 0.12 0.49 -0.75 4.49 4.47 1x41A11 SER 10 HB2 0.14 0.00 0.05 -0.04 3.95 4.10 1x41A11 SER 10 HB3 0.24 -0.06 0.01 -0.04 3.93 4.08 1x41A11 TRP 11 H 0.31 0.14 -0.22 -0.55 7.97 7.65 1x41A11 TRP 11 HA -0.05 0.21 0.85 -0.75 4.62 4.86 1x41A11 TRP 11 HB2 0.03 -0.02 0.01 -0.04 3.23 3.21 1x41A11 TRP 11 HB3 -0.13 -0.02 0.04 -0.04 3.23 3.08 1x41A11 TRP 11 HD1 -0.02 -0.04 -0.48 -0.04 7.22 6.64 1x41A11 TRP 11 HE1 -0.05 -0.02 -0.08 -0.04 10.20 10.01 1x41A11 TRP 11 HE3 -0.36 -0.03 -0.13 -0.04 7.59 7.03 1x41A11 TRP 11 HZ2 -0.08 -0.05 -0.34 -0.04 7.44 6.93 1x41A11 TRP 11 HZ3 -0.06 0.09 -0.23 -0.04 7.13 6.89 1x41A11 TRP 11 HH2 -0.01 -0.01 -0.11 -0.04 7.19 7.02 1x41A11 THR 12 H 0.02 0.09 0.15 -0.55 8.28 7.99 1x41A11 THR 12 HA 0.06 0.34 0.92 -0.75 4.39 4.95 1x41A11 THR 12 HB -0.01 -0.02 0.14 -0.04 4.32 4.39 1x41A11 THR 12 HG23 -0.05 0.09 -0.21 -0.04 1.22 1.01 1x41A11 ALA 13 H 0.04 0.27 0.15 -0.55 8.40 8.31 1x41A11 ALA 13 HA 0.07 0.10 0.39 -0.75 4.34 4.15 1x41A11 ALA 13 HB3 0.03 0.05 0.09 -0.04 1.41 1.55 1x41A11 GLN 14 H 0.02 0.11 -0.16 -0.55 8.47 7.89 1x41A11 GLN 14 HA 0.03 0.10 0.39 -0.75 4.36 4.13 1x41A11 GLN 14 HB2 -0.02 -0.04 0.08 -0.04 2.15 2.12 1x41A11 GLN 14 HB3 -0.01 0.09 -0.02 -0.04 2.02 2.04 1x41A11 GLN 14 HG2 0.00 0.06 0.03 -0.04 2.40 2.45 1x41A11 GLN 14 HG3 0.01 -0.06 0.04 -0.04 2.39 2.34 1x41A11 GLN 14 HE21 -0.00 -0.00 0.01 -0.04 6.97 6.94 1x41A11 GLN 14 HE22 -0.01 0.05 0.01 -0.04 7.69 7.70 1x41A11 GLU 15 H -0.02 0.06 -0.26 -0.55 8.60 7.85 1x41A11 GLU 15 HA -0.05 0.10 0.34 -0.75 4.29 3.93 1x41A11 GLU 15 HB2 -0.13 -0.03 0.17 -0.04 2.09 2.06 1x41A11 GLU 15 HB3 -0.45 0.04 -0.06 -0.04 1.99 1.49 1x41A11 GLU 15 HG2 -0.99 0.05 0.01 -0.04 2.34 1.37 1x41A11 GLU 15 HG3 -0.51 0.05 0.01 -0.04 2.34 1.85 1x41A11 GLU 16 H 0.22 0.39 -0.25 -0.55 8.60 8.42 1x41A11 GLU 16 HA 0.44 0.04 0.36 -0.75 4.29 4.37 1x41A11 GLU 16 HB2 0.16 0.13 0.18 -0.04 2.09 2.52 1x41A11 GLU 16 HB3 0.18 0.00 -0.00 -0.04 1.99 2.13 1x41A11 GLU 16 HG2 0.29 -0.02 -0.01 -0.04 2.34 2.56 1x41A11 GLU 16 HG3 0.27 0.16 -0.02 -0.04 2.34 2.71 1x41A11 MET 17 H 0.14 0.54 -0.02 -0.55 8.47 8.58 1x41A11 MET 17 HA 0.14 0.03 0.43 -0.75 4.52 4.37 1x41A11 MET 17 HB2 0.08 0.06 0.16 -0.04 2.15 2.41 1x41A11 MET 17 HB3 0.07 -0.02 0.03 -0.04 2.03 2.08 1x41A11 MET 17 HG2 0.07 -0.01 0.04 -0.04 2.63 2.69 1x41A11 MET 17 HG3 0.09 0.04 0.11 -0.04 2.56 2.75 1x41A11 MET 17 HE3 0.04 0.00 -0.01 -0.04 2.10 2.09 1x41A11 ALA 18 H 0.11 0.74 -0.08 -0.55 8.40 8.62 1x41A11 ALA 18 HA 0.08 -0.02 0.39 -0.75 4.34 4.03 1x41A11 ALA 18 HB3 0.05 0.05 -0.02 -0.04 1.41 1.45 1x41A11 LEU 19 H 0.24 0.65 -0.27 -0.55 8.37 8.44 1x41A11 LEU 19 HA 0.26 -0.04 0.36 -0.75 4.35 4.18 1x41A11 LEU 19 HB2 0.53 0.08 0.12 -0.04 1.64 2.32 1x41A11 LEU 19 HB3 0.51 0.14 0.14 -0.04 1.64 2.39 1x41A11 LEU 19 HG 0.66 -0.04 -0.09 -0.04 1.64 2.12 1x41A11 LEU 19 HD13 0.43 0.01 0.03 -0.04 0.93 1.36 1x41A11 LEU 19 HD23 0.67 0.05 -0.01 -0.04 0.89 1.55 1x41A11 LEU 20 H 0.23 0.44 -0.24 -0.55 8.37 8.25 1x41A11 LEU 20 HA 0.11 0.03 0.50 -0.75 4.35 4.23 1x41A11 LEU 20 HB2 0.11 0.11 0.22 -0.04 1.64 2.04 1x41A11 LEU 20 HB3 0.02 -0.02 -0.01 -0.04 1.64 1.59 1x41A11 LEU 20 HG 0.22 0.07 0.04 -0.04 1.64 1.92 1x41A11 LEU 20 HD13 0.20 -0.01 -0.03 -0.04 0.93 1.05 1x41A11 LEU 20 HD23 -0.91 -0.01 0.00 -0.04 0.89 -0.08 1x41A11 GLU 21 H 0.09 0.73 0.08 -0.55 8.60 8.95 1x41A11 GLU 21 HA 0.04 0.03 0.36 -0.75 4.29 3.97 1x41A11 GLU 21 HB2 0.06 0.01 0.15 -0.04 2.09 2.27 1x41A11 GLU 21 HB3 0.04 -0.02 0.01 -0.04 1.99 1.98 1x41A11 GLU 21 HG2 0.06 0.09 0.11 -0.04 2.34 2.56 1x41A11 GLU 21 HG3 0.05 -0.06 -0.06 -0.04 2.34 2.23 1x41A11 ALA 22 H 0.08 0.66 -0.12 -0.55 8.40 8.47 1x41A11 ALA 22 HA 0.03 0.01 0.39 -0.75 4.34 4.02 1x41A11 ALA 22 HB3 0.07 0.00 0.13 -0.04 1.41 1.57 1x41A11 VAL 23 H 0.08 0.47 -0.24 -0.55 8.24 8.00 1x41A11 VAL 23 HA -0.04 -0.07 0.24 -0.75 4.13 3.50 1x41A11 VAL 23 HB 0.06 0.16 0.15 -0.04 2.12 2.46 1x41A11 VAL 23 HG13 -0.06 -0.04 -0.19 -0.04 0.97 0.64 1x41A11 VAL 23 HG23 0.05 -0.05 0.05 -0.04 0.95 0.95 1x41A11 MET 24 H 0.03 0.61 -0.26 -0.55 8.47 8.29 1x41A11 MET 24 HA -0.00 -0.01 0.37 -0.75 4.52 4.12 1x41A11 MET 24 HB2 0.02 0.09 0.09 -0.04 2.15 2.31 1x41A11 MET 24 HB3 0.01 -0.05 0.01 -0.04 2.03 1.95 1x41A11 MET 24 HG2 0.02 0.06 0.05 -0.04 2.63 2.71 1x41A11 MET 24 HG3 0.01 -0.08 -0.09 -0.04 2.56 2.37 1x41A11 MET 24 HE3 0.01 -0.02 -0.08 -0.04 2.10 1.96 1x41A11 ASP 25 H 0.01 0.52 -0.17 -0.55 8.40 8.21 1x41A11 ASP 25 HA 0.00 -0.00 0.43 -0.75 4.63 4.30 1x41A11 ASP 25 HB2 0.01 0.11 0.12 -0.04 2.71 2.92 1x41A11 ASP 25 HB3 0.00 -0.05 0.13 -0.04 2.70 2.74 1x41A11 CYS 26 H -0.01 0.63 0.03 -0.55 8.50 8.60 1x41A11 CYS 26 HA -0.03 0.09 0.68 -0.75 4.58 4.57 1x41A11 CYS 26 HB2 -0.02 -0.05 0.03 -0.04 2.97 2.89 1x41A11 CYS 26 HB3 -0.05 -0.05 0.12 -0.04 2.97 2.94 1x41A11 GLY 27 H -0.07 0.03 0.12 -0.55 8.43 7.97 1x41A11 GLY 27 HA2 -0.04 0.12 0.38 -0.51 4.01 3.95 1x41A11 GLY 27 HA3 -0.07 0.14 0.75 -0.51 4.01 4.33 1x41A11 PHE 28 H 0.01 0.17 0.14 -0.55 8.34 8.11 1x41A11 PHE 28 HA -0.49 0.01 0.40 -0.75 4.62 3.79 1x41A11 PHE 28 HB2 -0.21 0.06 0.11 -0.04 3.15 3.06 1x41A11 PHE 28 HB3 -0.19 0.04 0.09 -0.04 3.06 2.96 1x41A11 PHE 28 HD2 -0.30 0.02 -0.09 -0.04 7.28 6.87 1x41A11 PHE 28 HE2 0.10 0.02 -0.01 -0.04 7.38 7.44 1x41A11 PHE 28 HZ 0.22 0.02 0.00 -0.04 7.32 7.52 1x41A11 GLY 29 H -2.47 0.14 0.12 -0.55 8.43 5.68 1x41A11 GLY 29 HA2 -1.69 0.01 0.41 -0.51 4.01 2.23 1x41A11 GLY 29 HA3 -0.72 0.22 0.56 -0.51 4.01 3.55 1x41A11 ASN 30 H -0.63 0.50 -0.90 -0.55 8.53 6.96 1x41A11 ASN 30 HA -0.27 0.09 0.49 -0.75 4.76 4.33 1x41A11 ASN 30 HB2 -0.20 0.12 0.12 -0.04 2.88 2.88 1x41A11 ASN 30 HB3 -0.13 -0.16 0.15 -0.04 2.79 2.62 1x41A11 ASN 30 HD21 -0.13 0.07 -0.09 -0.04 7.03 6.84 1x41A11 ASN 30 HD22 -0.17 -0.10 -0.11 -0.04 7.74 7.32 1x41A11 TRP 31 H -0.76 0.67 -0.66 -0.55 7.97 6.68 1x41A11 TRP 31 HA -0.08 0.05 0.22 -0.75 4.62 4.05 1x41A11 TRP 31 HB2 -0.06 0.01 0.01 -0.04 3.23 3.15 1x41A11 TRP 31 HB3 -0.03 0.04 0.02 -0.04 3.23 3.21 1x41A11 TRP 31 HD1 -0.09 0.02 0.05 -0.04 7.22 7.15 1x41A11 TRP 31 HE1 -0.17 0.04 0.05 -0.04 10.20 10.08 1x41A11 TRP 31 HE3 -0.09 -0.01 -0.13 -0.04 7.59 7.32 1x41A11 TRP 31 HZ2 -0.31 0.07 0.03 -0.04 7.44 7.18 1x41A11 TRP 31 HZ3 -0.20 0.11 -0.08 -0.04 7.13 6.92 1x41A11 TRP 31 HH2 -0.18 0.06 0.05 -0.04 7.19 7.08 1x41A11 GLN 32 H 0.06 0.10 -0.52 -0.55 8.47 7.56 1x41A11 GLN 32 HA 0.08 0.06 0.42 -0.75 4.36 4.16 1x41A11 GLN 32 HB2 0.04 0.02 0.06 -0.04 2.15 2.23 1x41A11 GLN 32 HB3 0.00 -0.04 0.09 -0.04 2.02 2.03 1x41A11 GLN 32 HG2 0.01 0.03 -0.05 -0.04 2.40 2.35 1x41A11 GLN 32 HG3 0.02 0.04 -0.34 -0.04 2.39 2.07 1x41A11 GLN 32 HE21 0.03 -0.01 -0.00 -0.04 6.97 6.95 1x41A11 GLN 32 HE22 0.02 0.01 -0.00 -0.04 7.69 7.68 1x41A11 ASP 33 H -0.01 0.11 -0.02 -0.55 8.40 7.93 1x41A11 ASP 33 HA 0.00 0.06 0.38 -0.75 4.63 4.32 1x41A11 ASP 33 HB2 -0.03 -0.03 0.15 -0.04 2.71 2.75 1x41A11 ASP 33 HB3 -0.03 0.06 0.04 -0.04 2.70 2.73 1x41A11 VAL 34 H 0.02 0.60 -0.29 -0.55 8.24 8.03 1x41A11 VAL 34 HA 0.05 0.02 0.33 -0.75 4.13 3.78 1x41A11 VAL 34 HB 0.20 0.06 -0.05 -0.04 2.12 2.29 1x41A11 VAL 34 HG13 0.19 -0.01 -0.07 -0.04 0.97 1.03 1x41A11 VAL 34 HG23 -0.02 0.05 -0.25 -0.04 0.95 0.68 1x41A11 ALA 35 H 0.10 0.48 -0.35 -0.55 8.40 8.08 1x41A11 ALA 35 HA 0.07 -0.07 0.18 -0.75 4.34 3.76 1x41A11 ALA 35 HB3 0.06 0.03 0.12 -0.04 1.41 1.58 1x41A11 ASN 36 H 0.04 0.37 -0.96 -0.55 8.53 7.43 1x41A11 ASN 36 HA 0.01 0.03 0.37 -0.75 4.76 4.42 1x41A11 ASN 36 HB2 0.02 0.14 0.22 -0.04 2.88 3.23 1x41A11 ASN 36 HB3 0.01 -0.05 0.02 -0.04 2.79 2.74 1x41A11 ASN 36 HD21 0.00 -0.04 0.03 -0.04 7.03 6.99 1x41A11 ASN 36 HD22 0.01 -0.03 0.03 -0.04 7.74 7.71 1x41A11 GLN 37 H 0.03 0.30 0.04 -0.55 8.47 8.29 1x41A11 GLN 37 HA 0.00 0.15 0.64 -0.75 4.36 4.40 1x41A11 GLN 37 HB2 0.04 0.06 0.10 -0.04 2.15 2.31 1x41A11 GLN 37 HB3 0.02 -0.05 0.07 -0.04 2.02 2.03 1x41A11 GLN 37 HG2 0.01 0.02 0.01 -0.04 2.40 2.40 1x41A11 GLN 37 HG3 0.02 0.00 0.01 -0.04 2.39 2.38 1x41A11 GLN 37 HE21 0.03 0.02 0.00 -0.04 6.97 6.97 1x41A11 GLN 37 HE22 0.03 -0.01 -0.05 -0.04 7.69 7.62 1x41A11 MET 38 H 0.03 0.36 -0.29 -0.55 8.47 8.03 1x41A11 MET 38 HA -0.04 0.10 0.60 -0.75 4.52 4.42 1x41A11 MET 38 HB2 0.07 0.02 -0.20 -0.04 2.15 2.00 1x41A11 MET 38 HB3 0.03 -0.08 -0.04 -0.04 2.03 1.90 1x41A11 MET 38 HG2 0.11 0.14 -0.15 -0.04 2.63 2.68 1x41A11 MET 38 HG3 0.20 -0.04 -0.15 -0.04 2.56 2.53 1x41A11 MET 38 HE3 0.04 -0.04 -0.01 -0.04 2.10 2.05 1x41A11 CYS 39 H -0.01 0.29 -0.53 -0.55 8.50 7.70 1x41A11 CYS 39 HA -0.02 0.02 0.39 -0.75 4.58 4.23 1x41A11 CYS 39 HB2 -0.01 0.29 0.19 -0.04 2.97 3.40 1x41A11 CYS 39 HB3 -0.03 -0.08 -0.04 -0.04 2.97 2.79 1x41A11 THR 40 H -0.08 0.02 -1.01 -0.55 8.28 6.66 1x41A11 THR 40 HA -0.10 -0.01 0.29 -0.75 4.39 3.82 1x41A11 THR 40 HB -0.13 -0.02 0.05 -0.04 4.32 4.18 1x41A11 THR 40 HG23 -0.27 -0.04 -0.07 -0.04 1.22 0.80 1x41A11 LYS 41 H -0.11 0.66 -0.69 -0.55 8.42 7.72 1x41A11 LYS 41 HA -0.10 0.13 0.70 -0.75 4.32 4.30 1x41A11 LYS 41 HB2 -0.17 -0.00 -0.13 -0.04 1.87 1.53 1x41A11 LYS 41 HB3 -0.07 -0.20 0.13 -0.04 1.79 1.61 1x41A11 LYS 41 HG2 -0.43 -0.03 -0.84 -0.04 1.46 0.12 1x41A11 LYS 41 HG3 -0.92 -0.08 -0.14 -0.04 1.46 0.27 1x41A11 LYS 41 HD2 -0.13 -0.11 0.05 -0.04 1.69 1.46 1x41A11 LYS 41 HD3 -0.21 0.23 0.12 -0.04 1.68 1.78 1x41A11 LYS 41 HE2 -0.25 0.06 0.04 -0.04 2.99 2.81 1x41A11 LYS 41 HE3 -0.75 -0.08 -0.02 -0.04 2.99 2.10 1x41A11 THR 42 H -0.00 0.11 0.14 -0.55 8.28 7.98 1x41A11 THR 42 HA 0.00 0.25 0.74 -0.75 4.39 4.62 1x41A11 THR 42 HB 0.00 -0.06 0.09 -0.04 4.32 4.31 1x41A11 THR 42 HG23 -0.00 0.06 0.03 -0.04 1.22 1.27 1x41A11 LYS 43 H 0.02 0.30 0.17 -0.55 8.42 8.35 1x41A11 LYS 43 HA 0.07 0.12 0.28 -0.75 4.32 4.03 1x41A11 LYS 43 HB2 0.15 0.04 -0.10 -0.04 1.87 1.93 1x41A11 LYS 43 HB3 0.07 0.09 0.10 -0.04 1.79 2.01 1x41A11 LYS 43 HG2 0.02 -0.05 0.00 -0.04 1.46 1.40 1x41A11 LYS 43 HG3 -0.00 0.03 -0.38 -0.04 1.46 1.06 1x41A11 LYS 43 HD2 0.14 -0.03 -0.13 -0.04 1.69 1.63 1x41A11 LYS 43 HD3 0.09 0.04 -0.09 -0.04 1.68 1.67 1x41A11 LYS 43 HE2 0.06 0.03 -0.03 -0.04 2.99 3.01 1x41A11 LYS 43 HE3 0.04 0.03 -0.02 -0.04 2.99 3.00 1x41A11 GLU 44 H -0.03 0.04 -0.60 -0.55 8.60 7.46 1x41A11 GLU 44 HA -0.24 0.09 0.44 -0.75 4.29 3.83 1x41A11 GLU 44 HB2 -0.03 -0.04 0.06 -0.04 2.09 2.04 1x41A11 GLU 44 HB3 -0.06 0.05 -0.03 -0.04 1.99 1.90 1x41A11 GLU 44 HG2 -0.08 0.03 0.03 -0.04 2.34 2.28 1x41A11 GLU 44 HG3 -0.04 -0.03 -0.00 -0.04 2.34 2.23 1x41A11 GLU 45 H 0.01 0.35 -0.03 -0.55 8.60 8.39 1x41A11 GLU 45 HA 0.06 0.04 0.49 -0.75 4.29 4.13 1x41A11 GLU 45 HB2 0.13 0.02 0.19 -0.04 2.09 2.39 1x41A11 GLU 45 HB3 0.42 0.03 -0.03 -0.04 1.99 2.36 1x41A11 GLU 45 HG2 0.07 -0.04 0.04 -0.04 2.34 2.38 1x41A11 GLU 45 HG3 0.13 0.04 0.07 -0.04 2.34 2.53 1x41A11 CYS 46 H 0.07 0.42 -0.33 -0.55 8.50 8.11 1x41A11 CYS 46 HA 0.55 0.04 0.28 -0.75 4.58 4.70 1x41A11 CYS 46 HB2 0.11 0.14 -0.02 -0.04 2.97 3.16 1x41A11 CYS 46 HB3 0.30 -0.01 -0.05 -0.04 2.97 3.17 1x41A11 GLU 47 H -0.42 0.27 -0.53 -0.55 8.60 7.38 1x41A11 GLU 47 HA -1.18 0.07 0.55 -0.75 4.29 2.97 1x41A11 GLU 47 HB2 -3.60 -0.03 0.09 -0.04 2.09 -1.48 1x41A11 GLU 47 HB3 -0.96 0.15 0.23 -0.04 1.99 1.37 1x41A11 GLU 47 HG2 -0.34 0.04 -0.31 -0.04 2.34 1.69 1x41A11 GLU 47 HG3 -0.48 -0.04 -0.02 -0.04 2.34 1.76 1x41A11 LYS 48 H -0.25 0.42 0.09 -0.55 8.42 8.12 1x41A11 LYS 48 HA -0.06 0.05 0.33 -0.75 4.32 3.88 1x41A11 LYS 48 HB2 -0.05 0.01 0.20 -0.04 1.87 1.99 1x41A11 LYS 48 HB3 -0.06 0.03 -0.01 -0.04 1.79 1.71 1x41A11 LYS 48 HG2 -0.06 0.01 0.05 -0.04 1.46 1.42 1x41A11 LYS 48 HG3 -0.11 0.05 0.11 -0.04 1.46 1.48 1x41A11 LYS 48 HD2 -0.03 -0.02 0.00 -0.04 1.69 1.60 1x41A11 LYS 48 HD3 -0.04 0.01 -0.00 -0.04 1.68 1.61 1x41A11 LYS 48 HE2 -0.02 0.01 -0.01 -0.04 2.99 2.93 1x41A11 LYS 48 HE3 -0.04 0.01 0.01 -0.04 2.99 2.92 1x41A11 HIS 49 H -0.00 0.41 -0.11 -0.55 8.41 8.16 1x41A11 HIS 49 HA -0.28 -0.01 0.32 -0.75 4.63 3.91 1x41A11 HIS 49 HB2 -0.73 -0.01 0.08 -0.04 3.26 2.56 1x41A11 HIS 49 HB3 -0.60 0.11 0.01 -0.04 3.20 2.67 1x41A11 HIS 49 HD2 -0.52 0.06 -0.25 -0.04 6.97 6.21 1x41A11 HIS 49 HE1 -0.51 -0.04 -0.03 -0.04 7.75 7.12 1x41A11 TYR 50 H 0.19 0.26 -0.63 -0.55 8.29 7.56 1x41A11 TYR 50 HA 0.33 -0.03 0.48 -0.75 4.56 4.59 1x41A11 TYR 50 HB2 0.39 0.11 0.18 -0.04 3.06 3.70 1x41A11 TYR 50 HB3 0.30 0.12 0.31 -0.04 2.98 3.66 1x41A11 TYR 50 HD2 0.38 0.04 -0.19 -0.04 7.15 7.34 1x41A11 TYR 50 HE2 -0.04 0.03 -0.07 -0.04 6.85 6.73 1x41A11 MET 51 H 0.39 0.69 0.14 -0.55 8.47 9.15 1x41A11 MET 51 HA 0.35 -0.12 0.38 -0.75 4.52 4.37 1x41A11 MET 51 HB2 0.14 0.03 0.03 -0.04 2.15 2.32 1x41A11 MET 51 HB3 0.16 0.04 0.03 -0.04 2.03 2.22 1x41A11 MET 51 HG2 0.55 -0.03 0.04 -0.04 2.63 3.14 1x41A11 MET 51 HG3 0.47 0.01 0.03 -0.04 2.56 3.02 1x41A11 MET 51 HE3 0.20 0.01 -0.01 -0.04 2.10 2.26 1x41A11 LYS 52 H -0.04 0.39 -0.78 -0.55 8.42 7.43 1x41A11 LYS 52 HA -0.18 0.05 0.39 -0.75 4.32 3.82 1x41A11 LYS 52 HB2 -0.22 0.04 -0.09 -0.04 1.87 1.56 1x41A11 LYS 52 HB3 -0.41 0.09 0.16 -0.04 1.79 1.58 1x41A11 LYS 52 HG2 -0.89 -0.01 -0.18 -0.04 1.46 0.34 1x41A11 LYS 52 HG3 -0.34 -0.01 -0.04 -0.04 1.46 1.03 1x41A11 LYS 52 HD2 -0.21 -0.04 -0.10 -0.04 1.69 1.30 1x41A11 LYS 52 HD3 -0.34 -0.04 -0.03 -0.04 1.68 1.22 1x41A11 LYS 52 HE2 -0.35 0.00 -0.04 -0.04 2.99 2.56 1x41A11 LYS 52 HE3 -0.20 0.01 -0.04 -0.04 2.99 2.72 1x41A11 TYR 53 H -0.24 0.36 0.05 -0.55 8.29 7.91 1x41A11 TYR 53 HA -0.23 0.13 0.66 -0.75 4.56 4.37 1x41A11 TYR 53 HB2 -0.74 -0.03 0.23 -0.04 3.06 2.47 1x41A11 TYR 53 HB3 -0.43 -0.00 0.03 -0.04 2.98 2.53 1x41A11 TYR 53 HD2 -0.55 0.16 0.09 -0.04 7.15 6.81 1x41A11 TYR 53 HE2 -0.34 -0.04 0.03 -0.04 6.85 6.46 1x41A11 PHE 54 H -0.50 0.14 0.17 -0.55 8.34 7.60 1x41A11 PHE 54 HA -0.14 -0.00 0.32 -0.75 4.62 4.04 1x41A11 PHE 54 HB2 -0.82 0.10 0.11 -0.04 3.15 2.50 1x41A11 PHE 54 HB3 -0.48 -0.01 -0.02 -0.04 3.06 2.51 1x41A11 PHE 54 HD2 -0.65 -0.01 0.07 -0.04 7.28 6.65 1x41A11 PHE 54 HE2 0.01 -0.01 -0.01 -0.04 7.38 7.33 1x41A11 PHE 54 HZ 0.03 -0.00 -0.01 -0.04 7.32 7.29 1x41A11 SER 55 H 0.11 0.14 -0.11 -0.55 8.46 8.05 1x41A11 SER 55 HA 0.08 -0.02 0.35 -0.75 4.49 4.15 1x41A11 SER 55 HB2 0.28 -0.16 0.07 -0.04 3.95 4.11 1x41A11 SER 55 HB3 0.13 0.33 0.13 -0.04 3.93 4.48 1x41A11 GLY 56 H -0.02 -0.03 -0.82 -0.55 8.43 7.02 1x41A11 GLY 56 HA2 -0.09 0.11 0.26 -0.51 4.01 3.78 1x41A11 GLY 56 HA3 -0.03 0.09 0.74 -0.51 4.01 4.30 1x41A11 PRO 57 HA -0.07 -0.03 0.45 -0.51 4.44 4.28 1x41A11 PRO 57 HB2 -0.03 0.06 -0.02 -0.04 2.28 2.25 1x41A11 PRO 57 HB3 -0.06 -0.02 0.09 -0.04 2.02 1.99 1x41A11 PRO 57 HG2 -0.03 0.03 0.07 -0.04 2.03 2.07 1x41A11 PRO 57 HG3 -0.04 -0.00 0.08 -0.04 2.03 2.03 1x41A11 PRO 57 HD2 -0.03 0.19 0.21 -0.04 3.68 4.01 1x41A11 PRO 57 HD3 -0.06 0.08 0.19 -0.04 3.65 3.82 1x41A11 SER 58 H -0.03 0.19 0.19 -0.55 8.46 8.26 1x41A11 SER 58 HA 0.02 0.08 0.23 -0.75 4.49 4.07 1x41A11 SER 58 HB2 0.02 0.04 0.08 -0.04 3.95 4.05 1x41A11 SER 58 HB3 -0.01 -0.09 0.11 -0.04 3.93 3.90 1x41A11 SER 59 H -0.01 0.01 -0.26 -0.55 8.46 7.65 1x41A11 SER 59 HA -0.00 -0.00 0.36 -0.75 4.49 4.10 1x41A11 SER 59 HB2 -0.01 -0.07 0.08 -0.04 3.95 3.91 1x41A11 SER 59 HB3 -0.02 -0.02 0.12 -0.04 3.93 3.98 1x41A11 GLY 60 H 0.00 0.26 0.36 -0.55 8.43 8.51 1x41A11 GLY 60 HA2 -0.00 0.16 0.17 -0.51 4.01 3.83 1x41A11 GLY 60 HA3 0.00 -0.00 0.22 -0.51 4.01 3.72