============================================================================= 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. PHE 10 1.000 -2.066 8.159 9.322 -99.200 -91.000 TYR 15 0.840 -5.911 10.221 28.578 -99.200 -91.000 PHE 17 1.000 -14.425 13.834 22.960 -99.200 -91.000 TRP 49 1.040 -12.164 21.380 21.406 -99.200 -91.000 TRP6 49 1.020 -13.279 19.410 21.952 -99.200 -91.000 TRP 50 1.040 -5.834 19.946 16.878 -99.200 -91.000 TRP6 50 1.020 -3.800 18.802 17.279 -99.200 -91.000 TYR 61 0.840 -13.323 20.593 14.385 -99.200 -91.000 TYR 64 0.840 -4.181 20.476 22.845 -99.200 -91.000 TYR 66 0.840 -9.755 13.807 26.675 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1n5zA1 GLU 7 HA -0.01 -0.06 0.22 -0.75 4.29 3.69 1n5zA1 GLU 7 HB2 -0.02 -0.04 0.09 -0.04 2.09 2.08 1n5zA1 GLU 7 HB3 -0.02 0.03 -0.02 -0.04 1.99 1.94 1n5zA1 GLU 7 HG2 -0.00 -0.01 0.03 -0.04 2.34 2.31 1n5zA1 GLU 7 HG3 0.00 -0.01 0.02 -0.04 2.34 2.31 1n5zA1 PRO 8 HA -0.02 0.09 0.40 -0.51 4.44 4.40 1n5zA1 PRO 8 HB2 -0.02 -0.03 -0.04 -0.04 2.28 2.16 1n5zA1 PRO 8 HB3 -0.01 -0.01 0.11 -0.04 2.02 2.06 1n5zA1 PRO 8 HG2 -0.01 -0.01 0.05 -0.04 2.03 2.02 1n5zA1 PRO 8 HG3 -0.01 0.04 0.06 -0.04 2.03 2.08 1n5zA1 PRO 8 HD2 -0.01 0.05 0.14 -0.04 3.68 3.82 1n5zA1 PRO 8 HD3 -0.01 0.17 0.16 -0.04 3.65 3.92 1n5zA1 ILE 9 H -0.02 0.22 0.18 -0.55 8.25 8.08 1n5zA1 ILE 9 HA -0.03 0.02 0.33 -0.75 4.18 3.74 1n5zA1 ILE 9 HB -0.05 0.27 -0.02 -0.04 1.89 2.05 1n5zA1 ILE 9 HG12 -0.05 0.05 -0.06 -0.04 1.49 1.39 1n5zA1 ILE 9 HG13 -0.04 0.05 -0.13 -0.04 1.21 1.05 1n5zA1 ILE 9 HG23 -0.05 -0.00 -0.23 -0.04 0.93 0.60 1n5zA1 ILE 9 HD13 -0.03 -0.02 0.10 -0.04 0.88 0.88 1n5zA1 ASP 10 H -0.02 0.15 0.11 -0.55 8.40 8.09 1n5zA1 ASP 10 HA -0.01 0.18 0.65 -0.75 4.63 4.70 1n5zA1 ASP 10 HB2 -0.01 -0.01 0.10 -0.04 2.71 2.75 1n5zA1 ASP 10 HB3 -0.01 0.06 0.13 -0.04 2.70 2.84 1n5zA1 PRO 11 HA -0.02 0.11 0.31 -0.51 4.44 4.33 1n5zA1 PRO 11 HB2 0.01 -0.00 0.00 -0.04 2.28 2.25 1n5zA1 PRO 11 HB3 0.01 0.05 0.12 -0.04 2.02 2.15 1n5zA1 PRO 11 HG2 -0.00 0.01 0.11 -0.04 2.03 2.11 1n5zA1 PRO 11 HG3 -0.01 0.09 0.14 -0.04 2.03 2.21 1n5zA1 PRO 11 HD2 -0.00 0.02 0.25 -0.04 3.68 3.91 1n5zA1 PRO 11 HD3 -0.01 0.41 0.47 -0.04 3.65 4.48 1n5zA1 SER 12 H 0.00 -0.06 -1.07 -0.55 8.46 6.78 1n5zA1 SER 12 HA 0.03 0.19 0.20 -0.75 4.49 4.16 1n5zA1 SER 12 HB2 0.01 -0.05 -0.01 -0.04 3.95 3.86 1n5zA1 SER 12 HB3 0.01 0.01 -0.02 -0.04 3.93 3.89 1n5zA1 LYS 13 H -0.00 0.38 -0.06 -0.55 8.42 8.18 1n5zA1 LYS 13 HA 0.01 0.16 0.73 -0.75 4.32 4.47 1n5zA1 LYS 13 HB2 -0.02 0.03 0.09 -0.04 1.87 1.93 1n5zA1 LYS 13 HB3 -0.01 -0.00 0.17 -0.04 1.79 1.90 1n5zA1 LYS 13 HG2 0.00 0.06 -0.05 -0.04 1.46 1.43 1n5zA1 LYS 13 HG3 -0.00 -0.10 -0.06 -0.04 1.46 1.26 1n5zA1 LYS 13 HD2 -0.01 -0.02 0.03 -0.04 1.69 1.65 1n5zA1 LYS 13 HD3 -0.01 0.02 0.03 -0.04 1.68 1.67 1n5zA1 LYS 13 HE2 -0.00 0.02 -0.01 -0.04 2.99 2.95 1n5zA1 LYS 13 HE3 -0.01 -0.03 -0.01 -0.04 2.99 2.91 1n5zA1 LEU 14 H 0.02 0.22 -0.56 -0.55 8.37 7.50 1n5zA1 LEU 14 HA -0.07 0.04 0.43 -0.75 4.35 4.00 1n5zA1 LEU 14 HB2 -0.05 -0.01 0.06 -0.04 1.64 1.60 1n5zA1 LEU 14 HB3 0.03 0.02 0.07 -0.04 1.64 1.71 1n5zA1 LEU 14 HG -0.47 0.03 -0.27 -0.04 1.64 0.89 1n5zA1 LEU 14 HD13 -0.17 -0.03 -0.03 -0.04 0.93 0.66 1n5zA1 LEU 14 HD23 -0.19 -0.03 -0.04 -0.04 0.89 0.58 1n5zA1 GLU 15 H -0.11 0.18 0.22 -0.55 8.60 8.34 1n5zA1 GLU 15 HA 0.10 0.20 0.95 -0.75 4.29 4.78 1n5zA1 GLU 15 HB2 -0.06 -0.05 0.11 -0.04 2.09 2.05 1n5zA1 GLU 15 HB3 0.04 0.05 0.02 -0.04 1.99 2.05 1n5zA1 GLU 15 HG2 0.02 0.02 0.02 -0.04 2.34 2.36 1n5zA1 GLU 15 HG3 -0.03 0.10 -0.04 -0.04 2.34 2.34 1n5zA1 PHE 16 H 0.31 0.26 0.29 -0.55 8.34 8.64 1n5zA1 PHE 16 HA 0.03 0.22 1.23 -0.75 4.62 5.34 1n5zA1 PHE 16 HB2 0.02 -0.02 0.13 -0.04 3.15 3.24 1n5zA1 PHE 16 HB3 0.02 0.03 0.15 -0.04 3.06 3.22 1n5zA1 PHE 16 HD2 0.01 0.02 -0.11 -0.04 7.28 7.16 1n5zA1 PHE 16 HE2 0.00 0.03 -0.10 -0.04 7.38 7.27 1n5zA1 PHE 16 HZ 0.00 -0.01 -0.07 -0.04 7.32 7.21 1n5zA1 ALA 17 H 0.17 0.71 0.46 -0.55 8.40 9.19 1n5zA1 ALA 17 HA 0.12 0.18 1.03 -0.75 4.34 4.91 1n5zA1 ALA 17 HB3 0.13 -0.02 -0.18 -0.04 1.41 1.29 1n5zA1 ARG 18 H 0.05 0.52 0.35 -0.55 8.46 8.83 1n5zA1 ARG 18 HA 0.04 0.40 1.03 -0.75 4.34 5.05 1n5zA1 ARG 18 HB2 0.03 -0.04 -0.11 -0.04 1.90 1.73 1n5zA1 ARG 18 HB3 -0.00 -0.05 0.05 -0.04 1.80 1.75 1n5zA1 ARG 18 HG2 -0.03 0.04 -0.15 -0.04 1.67 1.49 1n5zA1 ARG 18 HG3 0.01 0.18 -0.07 -0.04 1.67 1.74 1n5zA1 ARG 18 HD2 -0.00 -0.02 -0.04 -0.04 3.22 3.11 1n5zA1 ARG 18 HD3 -0.02 -0.04 -0.06 -0.04 3.22 3.06 1n5zA1 ALA 19 H 0.02 0.70 0.15 -0.55 8.40 8.72 1n5zA1 ALA 19 HA 0.01 0.15 0.65 -0.75 4.34 4.39 1n5zA1 ALA 19 HB3 0.05 -0.01 -0.01 -0.04 1.41 1.40 1n5zA1 LEU 20 H -0.11 0.94 0.45 -0.55 8.37 9.10 1n5zA1 LEU 20 HA -0.34 0.07 0.67 -0.75 4.35 3.99 1n5zA1 LEU 20 HB2 -0.61 0.10 -0.03 -0.04 1.64 1.06 1n5zA1 LEU 20 HB3 -1.16 -0.06 0.01 -0.04 1.64 0.39 1n5zA1 LEU 20 HG -0.15 -0.02 -0.32 -0.04 1.64 1.11 1n5zA1 LEU 20 HD13 -0.10 0.02 -0.16 -0.04 0.93 0.65 1n5zA1 LEU 20 HD23 -0.18 -0.02 -0.10 -0.04 0.89 0.56 1n5zA1 TYR 21 H -0.02 0.30 0.08 -0.55 8.29 8.10 1n5zA1 TYR 21 HA -0.01 0.10 0.68 -0.75 4.56 4.57 1n5zA1 TYR 21 HB2 -0.12 0.10 -0.02 -0.04 3.06 2.97 1n5zA1 TYR 21 HB3 -0.06 -0.06 0.16 -0.04 2.98 2.98 1n5zA1 TYR 21 HD2 -0.31 -0.02 0.03 -0.04 7.15 6.81 1n5zA1 TYR 21 HE2 -0.22 0.07 -0.00 -0.04 6.85 6.66 1n5zA1 ASP 22 H 0.19 0.10 0.17 -0.55 8.40 8.31 1n5zA1 ASP 22 HA 0.16 0.21 0.68 -0.75 4.63 4.92 1n5zA1 ASP 22 HB2 0.13 -0.02 0.13 -0.04 2.71 2.91 1n5zA1 ASP 22 HB3 0.11 0.05 0.07 -0.04 2.70 2.88 1n5zA1 PHE 23 H 0.20 0.66 0.37 -0.55 8.34 9.01 1n5zA1 PHE 23 HA 0.08 0.12 0.74 -0.75 4.62 4.81 1n5zA1 PHE 23 HB2 0.04 0.09 -0.11 -0.04 3.15 3.13 1n5zA1 PHE 23 HB3 0.05 -0.06 0.09 -0.04 3.06 3.10 1n5zA1 PHE 23 HD2 -0.10 0.07 0.00 -0.04 7.28 7.20 1n5zA1 PHE 23 HE2 0.13 0.06 -0.04 -0.04 7.38 7.48 1n5zA1 PHE 23 HZ 0.38 -0.10 -0.08 -0.04 7.32 7.47 1n5zA1 VAL 24 H -0.17 0.18 0.05 -0.55 8.24 7.75 1n5zA1 VAL 24 HA -0.32 0.20 0.96 -0.75 4.13 4.21 1n5zA1 VAL 24 HB -0.12 -0.03 0.08 -0.04 2.12 2.01 1n5zA1 VAL 24 HG13 -0.11 0.04 -0.17 -0.04 0.97 0.69 1n5zA1 VAL 24 HG23 -0.04 -0.01 -0.12 -0.04 0.95 0.73 1n5zA1 PRO 25 HA -0.35 -0.01 0.27 -0.51 4.44 3.83 1n5zA1 PRO 25 HB2 -0.09 -0.01 -0.17 -0.04 2.28 1.97 1n5zA1 PRO 25 HB3 -0.04 0.13 -0.30 -0.04 2.02 1.77 1n5zA1 PRO 25 HG2 -0.08 0.02 -0.06 -0.04 2.03 1.88 1n5zA1 PRO 25 HG3 -0.14 0.05 -0.67 -0.04 2.03 1.24 1n5zA1 PRO 25 HD2 -0.19 0.09 0.14 -0.04 3.68 3.68 1n5zA1 PRO 25 HD3 -0.35 0.24 0.16 -0.04 3.65 3.67 1n5zA1 GLU 26 H -0.02 0.11 0.17 -0.55 8.60 8.31 1n5zA1 GLU 26 HA -0.05 0.15 0.55 -0.75 4.29 4.19 1n5zA1 GLU 26 HB2 -0.02 -0.04 0.03 -0.04 2.09 2.03 1n5zA1 GLU 26 HB3 -0.01 0.01 0.08 -0.04 1.99 2.03 1n5zA1 GLU 26 HG2 0.04 0.12 0.07 -0.04 2.34 2.53 1n5zA1 GLU 26 HG3 0.11 -0.02 0.04 -0.04 2.34 2.43 1n5zA1 ASN 27 H -0.03 0.03 -0.09 -0.55 8.53 7.89 1n5zA1 ASN 27 HA -0.04 0.26 0.83 -0.75 4.76 5.05 1n5zA1 ASN 27 HB2 -0.08 0.07 -0.08 -0.04 2.88 2.76 1n5zA1 ASN 27 HB3 -0.09 -0.04 0.17 -0.04 2.79 2.80 1n5zA1 ASN 27 HD21 -0.06 0.04 -0.01 -0.04 7.03 6.95 1n5zA1 ASN 27 HD22 -0.09 0.03 -0.01 -0.04 7.74 7.63 1n5zA1 PRO 28 HA 0.00 0.23 0.46 -0.51 4.44 4.62 1n5zA1 PRO 28 HB2 -0.01 0.02 -0.03 -0.04 2.28 2.22 1n5zA1 PRO 28 HB3 -0.01 0.05 0.08 -0.04 2.02 2.09 1n5zA1 PRO 28 HG2 -0.02 0.04 0.02 -0.04 2.03 2.03 1n5zA1 PRO 28 HG3 -0.03 0.12 -0.06 -0.04 2.03 2.01 1n5zA1 PRO 28 HD2 -0.02 0.07 0.15 -0.04 3.68 3.84 1n5zA1 PRO 28 HD3 -0.03 0.35 -0.24 -0.04 3.65 3.69 1n5zA1 GLU 29 H -0.01 0.05 -0.22 -0.55 8.60 7.87 1n5zA1 GLU 29 HA 0.01 0.14 0.51 -0.75 4.29 4.20 1n5zA1 GLU 29 HB2 -0.00 0.02 0.07 -0.04 2.09 2.13 1n5zA1 GLU 29 HB3 -0.01 -0.07 0.06 -0.04 1.99 1.93 1n5zA1 GLU 29 HG2 -0.01 0.01 -0.39 -0.04 2.34 1.92 1n5zA1 GLU 29 HG3 0.01 0.04 -0.02 -0.04 2.34 2.33 1n5zA1 MET 30 H -0.00 0.08 -0.24 -0.55 8.47 7.76 1n5zA1 MET 30 HA 0.08 0.26 0.98 -0.75 4.52 5.08 1n5zA1 MET 30 HB2 -0.09 -0.03 0.03 -0.04 2.15 2.02 1n5zA1 MET 30 HB3 -0.06 -0.02 0.04 -0.04 2.03 1.95 1n5zA1 MET 30 HG2 -0.04 -0.11 -0.20 -0.04 2.63 2.24 1n5zA1 MET 30 HG3 -0.10 -0.02 -0.04 -0.04 2.56 2.35 1n5zA1 MET 30 HE3 -0.07 -0.01 0.02 -0.04 2.10 1.99 1n5zA1 GLU 31 H 0.06 0.58 0.19 -0.55 8.60 8.88 1n5zA1 GLU 31 HA 0.28 0.10 1.13 -0.75 4.29 5.05 1n5zA1 GLU 31 HB2 0.16 -0.16 -0.02 -0.04 2.09 2.04 1n5zA1 GLU 31 HB3 0.53 0.18 0.10 -0.04 1.99 2.75 1n5zA1 GLU 31 HG2 -0.09 0.05 -0.18 -0.04 2.34 2.08 1n5zA1 GLU 31 HG3 -0.03 0.01 0.07 -0.04 2.34 2.35 1n5zA1 VAL 32 H 0.32 0.44 0.07 -0.55 8.24 8.52 1n5zA1 VAL 32 HA 0.10 0.27 1.16 -0.75 4.13 4.91 1n5zA1 VAL 32 HB 0.11 0.00 -0.13 -0.04 2.12 2.05 1n5zA1 VAL 32 HG13 0.09 -0.03 -0.46 -0.04 0.97 0.53 1n5zA1 VAL 32 HG23 0.17 -0.01 -0.37 -0.04 0.95 0.70 1n5zA1 ALA 33 H 0.05 0.09 0.11 -0.55 8.40 8.11 1n5zA1 ALA 33 HA -0.03 0.17 0.51 -0.75 4.34 4.24 1n5zA1 ALA 33 HB3 -0.00 -0.01 0.09 -0.04 1.41 1.45 1n5zA1 LEU 34 H 0.15 0.47 0.34 -0.55 8.37 8.77 1n5zA1 LEU 34 HA 0.11 0.09 0.74 -0.75 4.35 4.54 1n5zA1 LEU 34 HB2 0.29 -0.03 0.02 -0.04 1.64 1.87 1n5zA1 LEU 34 HB3 0.15 0.04 -0.13 -0.04 1.64 1.66 1n5zA1 LEU 34 HG 0.27 0.11 -0.53 -0.04 1.64 1.45 1n5zA1 LEU 34 HD13 0.10 -0.01 -0.18 -0.04 0.93 0.79 1n5zA1 LEU 34 HD23 0.11 0.02 -0.15 -0.04 0.89 0.82 1n5zA1 LYS 35 H 0.07 0.17 0.14 -0.55 8.42 8.25 1n5zA1 LYS 35 HA 0.08 0.11 1.01 -0.75 4.32 4.77 1n5zA1 LYS 35 HB2 0.04 0.01 0.06 -0.04 1.87 1.94 1n5zA1 LYS 35 HB3 0.04 0.05 0.07 -0.04 1.79 1.91 1n5zA1 LYS 35 HG2 0.05 -0.08 -0.16 -0.04 1.46 1.22 1n5zA1 LYS 35 HG3 0.03 0.03 -0.02 -0.04 1.46 1.46 1n5zA1 LYS 35 HD2 0.04 0.01 0.02 -0.04 1.69 1.72 1n5zA1 LYS 35 HD3 0.05 0.07 -0.09 -0.04 1.68 1.67 1n5zA1 LYS 35 HE2 0.02 0.01 -0.03 -0.04 2.99 2.95 1n5zA1 LYS 35 HE3 0.02 0.00 -0.03 -0.04 2.99 2.94 1n5zA1 LYS 36 H 0.06 0.03 -0.10 -0.55 8.42 7.85 1n5zA1 LYS 36 HA -0.00 0.08 -0.02 -0.75 4.32 3.62 1n5zA1 LYS 36 HB2 0.00 -0.05 0.01 -0.04 1.87 1.79 1n5zA1 LYS 36 HB3 -0.06 0.16 -0.12 -0.04 1.79 1.73 1n5zA1 LYS 36 HG2 0.01 -0.11 -0.19 -0.04 1.46 1.13 1n5zA1 LYS 36 HG3 0.07 -0.16 0.02 -0.04 1.46 1.35 1n5zA1 LYS 36 HD2 0.02 -0.04 0.05 -0.04 1.69 1.69 1n5zA1 LYS 36 HD3 -0.06 0.25 0.10 -0.04 1.68 1.93 1n5zA1 LYS 36 HE2 0.32 0.03 0.27 -0.04 2.99 3.57 1n5zA1 LYS 36 HE3 0.14 -0.14 0.15 -0.04 2.99 3.10 1n5zA1 GLY 37 H -0.03 0.83 0.27 -0.55 8.43 8.95 1n5zA1 GLY 37 HA2 -0.02 0.01 0.40 -0.51 4.01 3.89 1n5zA1 GLY 37 HA3 -0.01 0.10 0.60 -0.51 4.01 4.20 1n5zA1 ASP 38 H 0.03 0.59 -0.18 -0.55 8.40 8.30 1n5zA1 ASP 38 HA 0.03 0.02 0.48 -0.75 4.63 4.40 1n5zA1 ASP 38 HB2 0.06 -0.02 0.11 -0.04 2.71 2.81 1n5zA1 ASP 38 HB3 0.05 0.02 0.09 -0.04 2.70 2.83 1n5zA1 LEU 39 H 0.05 0.06 0.31 -0.55 8.37 8.24 1n5zA1 LEU 39 HA 0.08 0.39 1.01 -0.75 4.35 5.07 1n5zA1 LEU 39 HB2 0.06 -0.10 0.18 -0.04 1.64 1.75 1n5zA1 LEU 39 HB3 0.12 0.03 0.07 -0.04 1.64 1.81 1n5zA1 LEU 39 HG 0.03 0.04 0.03 -0.04 1.64 1.70 1n5zA1 LEU 39 HD13 0.01 -0.01 0.02 -0.04 0.93 0.91 1n5zA1 LEU 39 HD23 0.05 0.03 0.02 -0.04 0.89 0.94 1n5zA1 MET 40 H 0.13 0.55 0.40 -0.55 8.47 9.01 1n5zA1 MET 40 HA 0.08 0.14 0.74 -0.75 4.52 4.72 1n5zA1 MET 40 HB2 0.05 0.10 -0.16 -0.04 2.15 2.09 1n5zA1 MET 40 HB3 0.07 -0.04 -0.42 -0.04 2.03 1.60 1n5zA1 MET 40 HG2 0.08 -0.09 -0.19 -0.04 2.63 2.39 1n5zA1 MET 40 HG3 0.06 0.03 -0.44 -0.04 2.56 2.17 1n5zA1 MET 40 HE3 0.06 -0.03 -0.54 -0.04 2.10 1.56 1n5zA1 ALA 41 H -0.03 0.63 0.34 -0.55 8.40 8.79 1n5zA1 ALA 41 HA -0.43 0.19 1.03 -0.75 4.34 4.37 1n5zA1 ALA 41 HB3 -0.30 0.01 0.05 -0.04 1.41 1.13 1n5zA1 ILE 42 H -0.18 0.66 0.26 -0.55 8.25 8.45 1n5zA1 ILE 42 HA -0.01 0.07 0.62 -0.75 4.18 4.10 1n5zA1 ILE 42 HB -0.11 -0.01 0.12 -0.04 1.89 1.85 1n5zA1 ILE 42 HG12 0.20 -0.01 -0.19 -0.04 1.49 1.46 1n5zA1 ILE 42 HG13 0.05 0.01 -0.19 -0.04 1.21 1.03 1n5zA1 ILE 42 HG23 -0.17 -0.00 -0.28 -0.04 0.93 0.44 1n5zA1 ILE 42 HD13 0.16 -0.01 -0.17 -0.04 0.88 0.81 1n5zA1 LEU 43 H -0.07 0.48 0.44 -0.55 8.37 8.67 1n5zA1 LEU 43 HA -0.11 0.09 0.62 -0.75 4.35 4.20 1n5zA1 LEU 43 HB2 -0.09 0.03 -0.10 -0.04 1.64 1.43 1n5zA1 LEU 43 HB3 -0.08 0.00 -0.06 -0.04 1.64 1.46 1n5zA1 LEU 43 HG -0.06 -0.01 -0.07 -0.04 1.64 1.45 1n5zA1 LEU 43 HD13 -0.08 -0.04 -0.16 -0.04 0.93 0.61 1n5zA1 LEU 43 HD23 -0.06 -0.01 -0.21 -0.04 0.89 0.58 1n5zA1 SER 44 H -0.12 0.45 0.16 -0.55 8.46 8.40 1n5zA1 SER 44 HA -0.16 0.08 0.51 -0.75 4.49 4.16 1n5zA1 SER 44 HB2 -0.07 0.28 -0.10 -0.04 3.95 4.01 1n5zA1 SER 44 HB3 -0.08 -0.06 -0.07 -0.04 3.93 3.68 1n5zA1 LYS 45 H -0.27 0.17 0.13 -0.55 8.42 7.89 1n5zA1 LYS 45 HA -0.68 0.17 0.95 -0.75 4.32 4.01 1n5zA1 LYS 45 HB2 -0.51 -0.01 0.06 -0.04 1.87 1.37 1n5zA1 LYS 45 HB3 -1.12 0.03 0.16 -0.04 1.79 0.82 1n5zA1 LYS 45 HG2 -2.48 0.03 -0.11 -0.04 1.46 -1.14 1n5zA1 LYS 45 HG3 -0.80 -0.03 -0.16 -0.04 1.46 0.42 1n5zA1 LYS 45 HD2 -0.57 -0.00 -0.02 -0.04 1.69 1.06 1n5zA1 LYS 45 HD3 -1.18 -0.01 -0.01 -0.04 1.68 0.45 1n5zA1 LYS 45 HE2 -1.34 -0.01 -0.07 -0.04 2.99 1.53 1n5zA1 LYS 45 HE3 -0.59 0.03 -0.08 -0.04 2.99 2.31 1n5zA1 LYS 46 H -0.04 -0.01 -0.06 -0.55 8.42 7.76 1n5zA1 LYS 46 HA 0.08 0.25 0.76 -0.75 4.32 4.66 1n5zA1 LYS 46 HB2 0.04 0.03 -0.01 -0.04 1.87 1.88 1n5zA1 LYS 46 HB3 0.05 -0.12 -0.09 -0.04 1.79 1.59 1n5zA1 LYS 46 HG2 -0.05 -0.15 -0.02 -0.04 1.46 1.20 1n5zA1 LYS 46 HG3 -0.01 0.06 -0.02 -0.04 1.46 1.45 1n5zA1 LYS 46 HD2 0.01 0.22 -0.28 -0.04 1.69 1.60 1n5zA1 LYS 46 HD3 -0.00 -0.01 -0.29 -0.04 1.68 1.34 1n5zA1 LYS 46 HE2 -0.07 -0.07 -0.08 -0.04 2.99 2.73 1n5zA1 LYS 46 HE3 -0.03 0.04 -0.03 -0.04 2.99 2.92 1n5zA1 ASP 47 H 0.11 0.33 0.11 -0.55 8.40 8.40 1n5zA1 ASP 47 HA 0.20 0.26 0.70 -0.75 4.63 5.04 1n5zA1 ASP 47 HB2 -0.07 0.03 0.15 -0.04 2.71 2.78 1n5zA1 ASP 47 HB3 0.05 0.06 0.03 -0.04 2.70 2.80 1n5zA1 PRO 48 HA 0.13 0.15 0.37 -0.51 4.44 4.57 1n5zA1 PRO 48 HB2 -0.01 0.01 -0.01 -0.04 2.28 2.23 1n5zA1 PRO 48 HB3 0.06 0.07 0.12 -0.04 2.02 2.22 1n5zA1 PRO 48 HG2 -0.15 0.03 0.05 -0.04 2.03 1.92 1n5zA1 PRO 48 HG3 0.03 0.09 0.05 -0.04 2.03 2.16 1n5zA1 PRO 48 HD2 -0.14 0.06 0.15 -0.04 3.68 3.71 1n5zA1 PRO 48 HD3 -0.44 0.16 0.18 -0.04 3.65 3.51 1n5zA1 LEU 49 H 0.02 -0.07 -0.71 -0.55 8.37 7.06 1n5zA1 LEU 49 HA 0.02 0.29 0.92 -0.75 4.35 4.82 1n5zA1 LEU 49 HB2 0.00 -0.07 0.01 -0.04 1.64 1.54 1n5zA1 LEU 49 HB3 0.01 0.03 0.14 -0.04 1.64 1.77 1n5zA1 LEU 49 HG -0.01 -0.06 -0.25 -0.04 1.64 1.28 1n5zA1 LEU 49 HD13 -0.01 -0.00 -0.02 -0.04 0.93 0.86 1n5zA1 LEU 49 HD23 0.00 0.06 -0.02 -0.04 0.89 0.90 1n5zA1 GLY 50 H 0.05 0.60 -0.12 -0.55 8.43 8.41 1n5zA1 GLY 50 HA2 0.03 0.07 0.31 -0.51 4.01 3.90 1n5zA1 GLY 50 HA3 0.02 0.11 0.49 -0.51 4.01 4.12 1n5zA1 ARG 51 H 0.03 -0.08 -0.33 -0.55 8.46 7.53 1n5zA1 ARG 51 HA 0.02 0.12 0.58 -0.75 4.34 4.31 1n5zA1 ARG 51 HB2 0.03 -0.09 0.03 -0.04 1.90 1.84 1n5zA1 ARG 51 HB3 0.03 0.07 0.09 -0.04 1.80 1.95 1n5zA1 ARG 51 HG2 0.02 0.03 -0.02 -0.04 1.67 1.66 1n5zA1 ARG 51 HG3 0.02 0.04 -0.16 -0.04 1.67 1.53 1n5zA1 ARG 51 HD2 0.01 0.01 0.00 -0.04 3.22 3.21 1n5zA1 ARG 51 HD3 0.01 0.03 -0.01 -0.04 3.22 3.20 1n5zA1 ASP 52 H 0.03 0.08 0.17 -0.55 8.40 8.14 1n5zA1 ASP 52 HA 0.05 0.12 0.49 -0.75 4.63 4.54 1n5zA1 ASP 52 HB2 0.04 -0.04 0.03 -0.04 2.71 2.70 1n5zA1 ASP 52 HB3 0.04 0.03 0.07 -0.04 2.70 2.80 1n5zA1 SER 53 H 0.17 0.34 0.25 -0.55 8.46 8.67 1n5zA1 SER 53 HA 0.17 0.04 0.84 -0.75 4.49 4.78 1n5zA1 SER 53 HB2 0.19 0.00 -0.40 -0.04 3.95 3.70 1n5zA1 SER 53 HB3 0.34 0.35 -0.16 -0.04 3.93 4.42 1n5zA1 ASP 54 H 0.23 0.16 0.12 -0.55 8.40 8.36 1n5zA1 ASP 54 HA -0.13 0.19 0.76 -0.75 4.63 4.69 1n5zA1 ASP 54 HB2 0.18 0.01 0.08 -0.04 2.71 2.93 1n5zA1 ASP 54 HB3 0.21 -0.06 0.18 -0.04 2.70 2.99 1n5zA1 TRP 55 H 0.45 0.08 -0.39 -0.55 7.97 7.57 1n5zA1 TRP 55 HA 0.01 0.20 0.90 -0.75 4.62 4.97 1n5zA1 TRP 55 HB2 0.05 -0.05 0.01 -0.04 3.23 3.21 1n5zA1 TRP 55 HB3 0.19 0.06 -0.13 -0.04 3.23 3.31 1n5zA1 TRP 55 HD1 0.01 -0.11 -0.16 -0.04 7.22 6.92 1n5zA1 TRP 55 HE1 -0.02 0.00 -0.08 -0.04 10.20 10.06 1n5zA1 TRP 55 HE3 0.06 0.05 -0.50 -0.04 7.59 7.16 1n5zA1 TRP 55 HZ2 -0.06 0.00 -0.05 -0.04 7.44 7.30 1n5zA1 TRP 55 HZ3 -0.04 0.10 -0.16 -0.04 7.13 6.99 1n5zA1 TRP 55 HH2 0.03 -0.00 -0.05 -0.04 7.19 7.13 1n5zA1 TRP 56 H 0.28 0.44 0.21 -0.55 7.97 8.36 1n5zA1 TRP 56 HA 0.18 0.30 1.01 -0.75 4.62 5.35 1n5zA1 TRP 56 HB2 0.04 -0.07 -0.02 -0.04 3.23 3.14 1n5zA1 TRP 56 HB3 0.01 0.15 0.02 -0.04 3.23 3.37 1n5zA1 TRP 56 HD1 0.14 0.26 -0.91 -0.04 7.22 6.67 1n5zA1 TRP 56 HE1 -0.08 0.27 0.10 -0.04 10.20 10.45 1n5zA1 TRP 56 HE3 0.02 -0.00 -0.14 -0.04 7.59 7.43 1n5zA1 TRP 56 HZ2 -0.17 -0.02 -0.00 -0.04 7.44 7.21 1n5zA1 TRP 56 HZ3 0.04 -0.02 -0.10 -0.04 7.13 7.01 1n5zA1 TRP 56 HH2 0.02 -0.01 -0.04 -0.04 7.19 7.12 1n5zA1 LYS 57 H -0.07 0.51 0.26 -0.55 8.42 8.56 1n5zA1 LYS 57 HA -0.51 0.20 0.51 -0.75 4.32 3.77 1n5zA1 LYS 57 HB2 -0.61 0.05 0.03 -0.04 1.87 1.30 1n5zA1 LYS 57 HB3 -0.22 -0.08 0.06 -0.04 1.79 1.51 1n5zA1 LYS 57 HG2 -0.19 -0.01 -0.07 -0.04 1.46 1.15 1n5zA1 LYS 57 HG3 -0.53 -0.05 -0.10 -0.04 1.46 0.74 1n5zA1 LYS 57 HD2 -0.06 -0.00 -0.08 -0.04 1.69 1.50 1n5zA1 LYS 57 HD3 -0.14 -0.00 -0.10 -0.04 1.68 1.40 1n5zA1 LYS 57 HE2 -0.08 0.02 -0.11 -0.04 2.99 2.78 1n5zA1 LYS 57 HE3 -0.08 -0.02 -0.10 -0.04 2.99 2.75 1n5zA1 VAL 58 H -0.05 0.89 0.47 -0.55 8.24 8.99 1n5zA1 VAL 58 HA -0.03 0.06 1.08 -0.75 4.13 4.49 1n5zA1 VAL 58 HB 0.03 -0.01 -0.13 -0.04 2.12 1.97 1n5zA1 VAL 58 HG13 0.12 -0.00 -0.43 -0.04 0.97 0.61 1n5zA1 VAL 58 HG23 0.07 0.02 -0.34 -0.04 0.95 0.66 1n5zA1 ARG 59 H -0.02 0.54 0.32 -0.55 8.46 8.74 1n5zA1 ARG 59 HA 0.01 0.34 0.93 -0.75 4.34 4.86 1n5zA1 ARG 59 HB2 -0.03 -0.02 0.03 -0.04 1.90 1.84 1n5zA1 ARG 59 HB3 -0.01 -0.07 0.09 -0.04 1.80 1.76 1n5zA1 ARG 59 HG2 0.01 0.10 -0.16 -0.04 1.67 1.57 1n5zA1 ARG 59 HG3 -0.01 -0.03 -0.08 -0.04 1.67 1.51 1n5zA1 ARG 59 HD2 -0.00 -0.05 -0.05 -0.04 3.22 3.08 1n5zA1 ARG 59 HD3 0.01 0.06 -0.08 -0.04 3.22 3.17 1n5zA1 THR 60 H 0.03 0.47 0.18 -0.55 8.28 8.42 1n5zA1 THR 60 HA 0.05 0.23 0.99 -0.75 4.39 4.91 1n5zA1 THR 60 HB 0.05 -0.20 0.20 -0.04 4.32 4.33 1n5zA1 THR 60 HG23 0.07 0.06 -0.13 -0.04 1.22 1.18 1n5zA1 LYS 61 H 0.05 0.26 0.28 -0.55 8.42 8.46 1n5zA1 LYS 61 HA 0.05 0.12 0.38 -0.75 4.32 4.12 1n5zA1 LYS 61 HB2 0.04 -0.07 0.21 -0.04 1.87 2.01 1n5zA1 LYS 61 HB3 0.04 0.04 0.07 -0.04 1.79 1.89 1n5zA1 LYS 61 HG2 0.06 0.03 0.09 -0.04 1.46 1.59 1n5zA1 LYS 61 HG3 0.06 0.25 0.30 -0.04 1.46 2.03 1n5zA1 LYS 61 HD2 0.03 -0.02 0.13 -0.04 1.69 1.80 1n5zA1 LYS 61 HD3 0.03 0.03 0.07 -0.04 1.68 1.77 1n5zA1 LYS 61 HE2 0.04 0.05 0.09 -0.04 2.99 3.14 1n5zA1 LYS 61 HE3 0.05 -0.60 0.31 -0.04 2.99 2.70 1n5zA1 ASN 62 H 0.04 0.06 -0.03 -0.55 8.53 8.05 1n5zA1 ASN 62 HA 0.02 0.10 0.33 -0.75 4.76 4.46 1n5zA1 ASN 62 HB2 0.02 0.05 0.12 -0.04 2.88 3.03 1n5zA1 ASN 62 HB3 0.03 -0.02 0.11 -0.04 2.79 2.86 1n5zA1 ASN 62 HD21 0.03 0.01 -0.07 -0.04 7.03 6.96 1n5zA1 ASN 62 HD22 0.02 0.03 -0.04 -0.04 7.74 7.71 1n5zA1 GLY 63 H 0.03 0.26 -0.86 -0.55 8.43 7.32 1n5zA1 GLY 63 HA2 0.02 0.09 0.23 -0.51 4.01 3.84 1n5zA1 GLY 63 HA3 0.02 0.14 0.67 -0.51 4.01 4.33 1n5zA1 ASN 64 H 0.03 -0.06 -0.15 -0.55 8.53 7.81 1n5zA1 ASN 64 HA 0.03 0.15 0.68 -0.75 4.76 4.87 1n5zA1 ASN 64 HB2 0.04 -0.11 0.04 -0.04 2.88 2.81 1n5zA1 ASN 64 HB3 0.04 0.13 -0.06 -0.04 2.79 2.86 1n5zA1 ASN 64 HD21 0.02 0.02 -0.11 -0.04 7.03 6.92 1n5zA1 ASN 64 HD22 0.02 0.06 -0.40 -0.04 7.74 7.39 1n5zA1 ILE 65 H 0.03 0.18 0.22 -0.55 8.25 8.13 1n5zA1 ILE 65 HA 0.01 0.37 1.13 -0.75 4.18 4.93 1n5zA1 ILE 65 HB 0.01 -0.03 0.10 -0.04 1.89 1.94 1n5zA1 ILE 65 HG12 -0.00 0.02 -0.12 -0.04 1.49 1.34 1n5zA1 ILE 65 HG13 0.01 0.03 -0.07 -0.04 1.21 1.14 1n5zA1 ILE 65 HG23 -0.02 0.00 -0.08 -0.04 0.93 0.79 1n5zA1 ILE 65 HD13 -0.00 -0.01 -0.03 -0.04 0.88 0.80 1n5zA1 GLY 66 H -0.01 0.50 0.35 -0.55 8.43 8.71 1n5zA1 GLY 66 HA2 0.06 0.07 0.32 -0.51 4.01 3.95 1n5zA1 GLY 66 HA3 0.11 0.10 0.36 -0.51 4.01 4.07 1n5zA1 TYR 67 H 0.35 0.55 0.37 -0.55 8.29 9.02 1n5zA1 TYR 67 HA 0.24 0.56 0.86 -0.75 4.56 5.46 1n5zA1 TYR 67 HB2 0.15 0.12 0.09 -0.04 3.06 3.38 1n5zA1 TYR 67 HB3 0.43 -0.08 -0.14 -0.04 2.98 3.14 1n5zA1 TYR 67 HD2 0.22 0.04 -0.39 -0.04 7.15 6.98 1n5zA1 TYR 67 HE2 0.12 0.20 -0.06 -0.04 6.85 7.07 1n5zA1 ILE 68 H 0.28 0.54 0.33 -0.55 8.25 8.85 1n5zA1 ILE 68 HA 0.05 0.17 0.78 -0.75 4.18 4.42 1n5zA1 ILE 68 HB -0.28 0.03 -0.07 -0.04 1.89 1.53 1n5zA1 ILE 68 HG12 0.04 -0.01 -0.24 -0.04 1.49 1.23 1n5zA1 ILE 68 HG13 0.10 0.13 -0.05 -0.04 1.21 1.35 1n5zA1 ILE 68 HG23 0.19 0.02 -0.30 -0.04 0.93 0.80 1n5zA1 ILE 68 HD13 -0.09 -0.03 -0.41 -0.04 0.88 0.30 1n5zA1 PRO 69 HA -1.68 0.13 0.58 -0.51 4.44 2.96 1n5zA1 PRO 69 HB2 -0.84 -0.06 0.06 -0.04 2.28 1.40 1n5zA1 PRO 69 HB3 -1.19 0.05 0.08 -0.04 2.02 0.92 1n5zA1 PRO 69 HG2 -1.80 0.07 0.05 -0.04 2.03 0.30 1n5zA1 PRO 69 HG3 -1.59 0.04 0.04 -0.04 2.03 0.48 1n5zA1 PRO 69 HD2 -1.20 0.12 0.12 -0.04 3.68 2.68 1n5zA1 PRO 69 HD3 -1.82 0.17 0.16 -0.04 3.65 2.13 1n5zA1 TYR 70 H -0.69 0.70 0.41 -0.55 8.29 8.16 1n5zA1 TYR 70 HA -0.98 0.05 0.29 -0.75 4.56 3.17 1n5zA1 TYR 70 HB2 -2.39 -0.01 0.06 -0.04 3.06 0.68 1n5zA1 TYR 70 HB3 -1.37 0.19 0.09 -0.04 2.98 1.84 1n5zA1 TYR 70 HD2 -0.48 0.16 0.06 -0.04 7.15 6.84 1n5zA1 TYR 70 HE2 -0.12 -0.01 0.00 -0.04 6.85 6.67 1n5zA1 ASN 71 H -1.12 0.06 -0.22 -0.55 8.53 6.70 1n5zA1 ASN 71 HA -0.54 0.22 0.59 -0.75 4.76 4.28 1n5zA1 ASN 71 HB2 -0.38 0.03 0.16 -0.04 2.88 2.65 1n5zA1 ASN 71 HB3 -1.00 -0.01 0.08 -0.04 2.79 1.82 1n5zA1 ASN 71 HD21 -0.16 -0.01 -0.03 -0.04 7.03 6.78 1n5zA1 ASN 71 HD22 -0.25 0.01 -0.00 -0.04 7.74 7.46 1n5zA1 TYR 72 H -0.21 0.65 -0.44 -0.55 8.29 7.75 1n5zA1 TYR 72 HA 0.07 0.14 0.80 -0.75 4.56 4.82 1n5zA1 TYR 72 HB2 -0.35 0.16 0.07 -0.04 3.06 2.89 1n5zA1 TYR 72 HB3 -0.06 -0.06 0.07 -0.04 2.98 2.89 1n5zA1 TYR 72 HD2 -0.14 -0.03 -0.22 -0.04 7.15 6.72 1n5zA1 TYR 72 HE2 -0.08 0.06 -0.00 -0.04 6.85 6.78 1n5zA1 ILE 73 H -0.13 0.41 -0.20 -0.55 8.25 7.77 1n5zA1 ILE 73 HA -0.04 0.15 1.17 -0.75 4.18 4.71 1n5zA1 ILE 73 HB 0.03 -0.04 -0.05 -0.04 1.89 1.78 1n5zA1 ILE 73 HG12 -0.19 0.01 -0.04 -0.04 1.49 1.24 1n5zA1 ILE 73 HG13 -0.08 0.08 -0.18 -0.04 1.21 0.99 1n5zA1 ILE 73 HG23 -0.01 -0.03 -0.38 -0.04 0.93 0.47 1n5zA1 ILE 73 HD13 0.12 -0.03 -0.23 -0.04 0.88 0.70 1n5zA1 GLU 74 H 0.01 0.53 0.30 -0.55 8.60 8.90 1n5zA1 GLU 74 HA 0.03 0.11 0.81 -0.75 4.29 4.49 1n5zA1 GLU 74 HB2 -0.04 0.02 -0.11 -0.04 2.09 1.92 1n5zA1 GLU 74 HB3 -0.02 -0.02 0.10 -0.04 1.99 2.02 1n5zA1 GLU 74 HG2 0.02 0.13 -0.25 -0.04 2.34 2.20 1n5zA1 GLU 74 HG3 0.01 -0.01 0.03 -0.04 2.34 2.32 1n5zA1 ILE 75 H 0.10 0.12 0.11 -0.55 8.25 8.04 1n5zA1 ILE 75 HA 0.13 0.17 0.74 -0.75 4.18 4.47 1n5zA1 ILE 75 HB 0.12 -0.06 0.10 -0.04 1.89 2.00 1n5zA1 ILE 75 HG12 0.23 0.04 -0.06 -0.04 1.49 1.66 1n5zA1 ILE 75 HG13 0.27 -0.06 -0.05 -0.04 1.21 1.33 1n5zA1 ILE 75 HG23 0.09 0.01 -0.18 -0.04 0.93 0.80 1n5zA1 ILE 75 HD13 0.26 -0.00 -0.03 -0.04 0.88 1.06 1n5zA1 ILE 76 H 0.12 0.76 0.34 -0.55 8.25 8.92 1n5zA1 ILE 76 HA 0.04 0.09 0.73 -0.75 4.18 4.29 1n5zA1 ILE 76 HB 0.09 -0.05 0.08 -0.04 1.89 1.97 1n5zA1 ILE 76 HG12 0.04 0.02 -0.12 -0.04 1.49 1.38 1n5zA1 ILE 76 HG13 0.09 0.01 -0.16 -0.04 1.21 1.10 1n5zA1 ILE 76 HG23 0.01 0.00 -0.06 -0.04 0.93 0.84 1n5zA1 ILE 76 HD13 0.05 -0.01 -0.12 -0.04 0.88 0.75 1n5zA1 LYS 77 H 0.03 0.20 0.05 -0.55 8.42 8.15 1n5zA1 LYS 77 HA 0.04 0.28 0.71 -0.75 4.32 4.60 1n5zA1 LYS 77 HB2 0.03 0.01 0.05 -0.04 1.87 1.92 1n5zA1 LYS 77 HB3 0.04 0.06 -0.18 -0.04 1.79 1.67 1n5zA1 LYS 77 HG2 0.03 0.01 0.04 -0.04 1.46 1.49 1n5zA1 LYS 77 HG3 0.02 -0.01 0.05 -0.04 1.46 1.47 1n5zA1 LYS 77 HD2 0.02 -0.01 -0.00 -0.04 1.69 1.66 1n5zA1 LYS 77 HD3 0.03 0.02 -0.04 -0.04 1.68 1.66 1n5zA1 LYS 77 HE2 0.02 0.02 0.01 -0.04 2.99 2.99 1n5zA1 LYS 77 HE3 0.02 -0.01 0.01 -0.04 2.99 2.96