============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 17 rings ring int. center anis. iso. TYR 4 0.840 77.211 7.124 50.024 -99.200 -91.000 TYR 11 0.840 81.884 12.950 53.083 -99.200 -91.000 TYR 24 0.840 66.683 7.718 64.211 -99.200 -91.000 HIS 27 0.900 63.460 13.096 63.961 -99.200 -91.000 TYR 38 0.840 72.154 21.856 59.570 -99.200 -91.000 HIS 40 0.900 67.466 21.932 57.716 -99.200 -91.000 TYR 42 0.840 66.571 17.049 50.678 -99.200 -91.000 PHE 47 1.000 68.711 15.507 44.549 -99.200 -91.000 PHE 49 1.000 66.654 11.040 48.295 -99.200 -91.000 TYR 55 0.840 62.951 11.198 51.782 -99.200 -91.000 TYR 56 0.840 63.254 13.988 59.900 -99.200 -91.000 TRP 58 1.040 74.134 14.899 61.376 -99.200 -91.000 TRP6 58 1.020 73.727 16.324 63.174 -99.200 -91.000 TYR 67 0.840 76.699 20.950 62.476 -99.200 -91.000 PHE 79 1.000 68.597 11.455 59.746 -99.200 -91.000 HIS 91 0.900 73.655 23.446 50.134 -99.200 -91.000 PHE 99 1.000 71.233 20.483 49.932 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1rn1A1 ALA 1 HA -0.02 -0.04 0.10 -0.75 4.34 3.63 1rn1A1 ALA 1 HB3 -0.03 -0.01 0.07 -0.04 1.41 1.41 1rn1A1 CYS 2 H -0.03 0.23 0.09 -0.55 8.50 8.23 1rn1A1 CYS 2 HA 0.00 0.12 0.75 -0.75 4.58 4.69 1rn1A1 CYS 2 HB2 -0.02 -0.02 -0.19 -0.04 2.97 2.70 1rn1A1 CYS 2 HB3 0.01 0.10 -0.03 -0.04 2.97 3.01 1rn1A1 ASP 3 H 0.04 0.37 0.30 -0.55 8.40 8.56 1rn1A1 ASP 3 HA -0.21 0.13 0.59 -0.75 4.63 4.38 1rn1A1 ASP 3 HB2 0.11 -0.02 0.04 -0.04 2.71 2.80 1rn1A1 ASP 3 HB3 -0.23 0.04 0.07 -0.04 2.70 2.55 1rn1A1 TYR 4 H 0.12 0.40 0.15 -0.55 8.29 8.40 1rn1A1 TYR 4 HA 0.02 0.16 0.74 -0.75 4.56 4.73 1rn1A1 TYR 4 HB2 0.16 -0.07 -0.05 -0.04 3.06 3.05 1rn1A1 TYR 4 HB3 0.08 -0.01 -0.17 -0.04 2.98 2.83 1rn1A1 TYR 4 HD2 0.02 0.00 -0.20 -0.04 7.15 6.93 1rn1A1 TYR 4 HE2 -0.02 -0.01 -0.09 -0.04 6.85 6.68 1rn1A1 THR 5 H 0.10 0.06 0.04 -0.55 8.28 7.93 1rn1A1 THR 5 HA 0.00 0.41 0.95 -0.75 4.39 5.00 1rn1A1 THR 5 HB 0.01 -0.09 0.11 -0.04 4.32 4.31 1rn1A1 THR 5 HG23 -0.02 0.07 -0.23 -0.04 1.22 0.99 1rn1A1 CYS 6 H 0.01 0.56 -0.01 -0.55 8.50 8.51 1rn1A1 CYS 6 HA 0.07 0.14 0.71 -0.75 4.58 4.74 1rn1A1 CYS 6 HB2 0.20 -0.04 0.08 -0.04 2.97 3.17 1rn1A1 CYS 6 HB3 0.12 -0.01 -0.07 -0.04 2.97 2.97 1rn1A1 GLY 7 H 0.03 0.25 0.07 -0.55 8.43 8.24 1rn1A1 GLY 7 HA2 0.02 0.11 0.28 -0.51 4.01 3.90 1rn1A1 GLY 7 HA3 0.02 -0.03 0.53 -0.51 4.01 4.02 1rn1A1 SER 8 H -0.01 0.07 0.21 -0.55 8.46 8.19 1rn1A1 SER 8 HA -0.03 0.23 0.67 -0.75 4.49 4.61 1rn1A1 SER 8 HB2 -0.03 0.02 0.10 -0.04 3.95 4.01 1rn1A1 SER 8 HB3 -0.01 0.01 0.03 -0.04 3.93 3.92 1rn1A1 ASN 9 H -0.07 0.38 -0.03 -0.55 8.53 8.27 1rn1A1 ASN 9 HA -0.21 0.07 0.49 -0.75 4.76 4.36 1rn1A1 ASN 9 HB2 -0.19 0.06 0.11 -0.04 2.88 2.82 1rn1A1 ASN 9 HB3 -0.69 0.01 -0.06 -0.04 2.79 2.01 1rn1A1 ASN 9 HD21 0.03 -0.06 0.08 -0.04 7.03 7.03 1rn1A1 ASN 9 HD22 0.07 0.02 0.07 -0.04 7.74 7.86 1rn1A1 CYS 10 H -0.34 0.22 0.16 -0.55 8.50 8.00 1rn1A1 CYS 10 HA -0.13 0.20 0.78 -0.75 4.58 4.68 1rn1A1 CYS 10 HB2 -0.09 0.08 -0.07 -0.04 2.97 2.84 1rn1A1 CYS 10 HB3 -0.11 -0.02 0.18 -0.04 2.97 2.98 1rn1A1 TYR 11 H 0.08 0.82 0.34 -0.55 8.29 8.98 1rn1A1 TYR 11 HA 0.04 0.13 0.89 -0.75 4.56 4.88 1rn1A1 TYR 11 HB2 0.13 -0.00 0.05 -0.04 3.06 3.19 1rn1A1 TYR 11 HB3 0.05 0.01 -0.03 -0.04 2.98 2.96 1rn1A1 TYR 11 HD2 0.02 0.00 -0.15 -0.04 7.15 6.98 1rn1A1 TYR 11 HE2 -0.01 0.06 -0.28 -0.04 6.85 6.58 1rn1A1 SER 12 H 0.17 0.11 0.21 -0.55 8.46 8.41 1rn1A1 SER 12 HA 0.10 0.11 0.85 -0.75 4.49 4.80 1rn1A1 SER 12 HB2 0.05 0.04 0.20 -0.04 3.95 4.21 1rn1A1 SER 12 HB3 0.06 0.20 0.11 -0.04 3.93 4.26 1rn1A1 SER 13 H 0.09 0.27 0.19 -0.55 8.46 8.46 1rn1A1 SER 13 HA 0.20 0.13 0.42 -0.75 4.49 4.48 1rn1A1 SER 13 HB2 0.05 0.02 0.12 -0.04 3.95 4.09 1rn1A1 SER 13 HB3 0.06 0.07 0.01 -0.04 3.93 4.03 1rn1A1 SER 14 H 0.06 0.08 -0.21 -0.55 8.46 7.84 1rn1A1 SER 14 HA 0.02 0.14 0.45 -0.75 4.49 4.34 1rn1A1 SER 14 HB2 0.04 -0.05 0.06 -0.04 3.95 3.96 1rn1A1 SER 14 HB3 0.03 0.09 -0.09 -0.04 3.93 3.92 1rn1A1 ASP 15 H 0.07 0.07 -0.19 -0.55 8.40 7.81 1rn1A1 ASP 15 HA 0.04 0.14 0.45 -0.75 4.63 4.50 1rn1A1 ASP 15 HB2 0.14 0.07 0.15 -0.04 2.71 3.03 1rn1A1 ASP 15 HB3 0.10 0.07 0.01 -0.04 2.70 2.83 1rn1A1 VAL 16 H 0.03 0.34 -0.29 -0.55 8.24 7.77 1rn1A1 VAL 16 HA -0.14 0.03 0.49 -0.75 4.13 3.76 1rn1A1 VAL 16 HB -0.03 0.10 0.08 -0.04 2.12 2.22 1rn1A1 VAL 16 HG13 -0.25 0.00 -0.14 -0.04 0.97 0.54 1rn1A1 VAL 16 HG23 -0.34 0.01 -0.11 -0.04 0.95 0.47 1rn1A1 SER 17 H -0.02 0.48 -0.08 -0.55 8.46 8.30 1rn1A1 SER 17 HA -0.07 0.04 0.47 -0.75 4.49 4.17 1rn1A1 SER 17 HB2 -0.05 0.01 0.05 -0.04 3.95 3.92 1rn1A1 SER 17 HB3 -0.03 0.02 0.10 -0.04 3.93 3.97 1rn1A1 THR 18 H -0.01 0.43 -0.25 -0.55 8.28 7.90 1rn1A1 THR 18 HA -0.02 0.03 0.43 -0.75 4.39 4.07 1rn1A1 THR 18 HB 0.02 0.09 0.16 -0.04 4.32 4.54 1rn1A1 THR 18 HG23 0.03 -0.01 -0.05 -0.04 1.22 1.15 1rn1A1 ALA 19 H 0.00 0.45 -0.18 -0.55 8.40 8.12 1rn1A1 ALA 19 HA 0.22 0.02 0.51 -0.75 4.34 4.34 1rn1A1 ALA 19 HB3 0.10 0.04 0.11 -0.04 1.41 1.62 1rn1A1 GLN 20 H -0.05 0.61 -0.05 -0.55 8.47 8.43 1rn1A1 GLN 20 HA -0.25 -0.01 0.36 -0.75 4.36 3.70 1rn1A1 GLN 20 HB2 -0.11 0.03 0.03 -0.04 2.15 2.07 1rn1A1 GLN 20 HB3 -0.16 0.08 0.07 -0.04 2.02 1.97 1rn1A1 GLN 20 HG2 -0.42 0.03 -0.38 -0.04 2.40 1.58 1rn1A1 GLN 20 HG3 -0.43 -0.05 -0.13 -0.04 2.39 1.73 1rn1A1 GLN 20 HE21 -0.11 -0.05 -0.51 -0.04 6.97 6.26 1rn1A1 GLN 20 HE22 -0.29 -0.01 -0.36 -0.04 7.69 6.99 1rn1A1 ALA 21 H -0.15 0.68 -0.24 -0.55 8.40 8.15 1rn1A1 ALA 21 HA -0.17 0.00 0.42 -0.75 4.34 3.84 1rn1A1 ALA 21 HB3 -0.09 0.03 0.10 -0.04 1.41 1.41 1rn1A1 ALA 22 H -0.22 0.39 -0.34 -0.55 8.40 7.69 1rn1A1 ALA 22 HA -0.25 0.02 0.46 -0.75 4.34 3.82 1rn1A1 ALA 22 HB3 -0.08 0.04 0.13 -0.04 1.41 1.46 1rn1A1 GLY 23 H -1.02 0.52 0.01 -0.55 8.43 7.39 1rn1A1 GLY 23 HA2 -1.84 0.05 0.40 -0.51 4.01 2.12 1rn1A1 GLY 23 HA3 -1.03 0.01 0.25 -0.51 4.01 2.73 1rn1A1 TYR 24 H -0.61 0.65 -0.15 -0.55 8.29 7.64 1rn1A1 TYR 24 HA -0.23 0.04 0.46 -0.75 4.56 4.07 1rn1A1 TYR 24 HB2 -1.00 -0.05 0.03 -0.04 3.06 1.99 1rn1A1 TYR 24 HB3 -0.46 0.09 0.07 -0.04 2.98 2.64 1rn1A1 TYR 24 HD2 -0.04 0.02 -0.12 -0.04 7.15 6.97 1rn1A1 TYR 24 HE2 0.04 0.07 -0.05 -0.04 6.85 6.87 1rn1A1 GLN 25 H -0.25 0.40 -0.26 -0.55 8.47 7.82 1rn1A1 GLN 25 HA -0.24 0.01 0.48 -0.75 4.36 3.86 1rn1A1 GLN 25 HB2 -0.09 -0.01 0.12 -0.04 2.15 2.12 1rn1A1 GLN 25 HB3 -0.18 0.15 0.21 -0.04 2.02 2.16 1rn1A1 GLN 25 HG2 -0.10 -0.01 -0.01 -0.04 2.40 2.23 1rn1A1 GLN 25 HG3 -0.12 -0.00 -0.23 -0.04 2.39 1.99 1rn1A1 GLN 25 HE21 -0.05 -0.02 -0.02 -0.04 6.97 6.84 1rn1A1 GLN 25 HE22 -0.06 0.01 -0.06 -0.04 7.69 7.54 1rn1A1 LEU 26 H -0.29 0.45 -0.19 -0.55 8.37 7.80 1rn1A1 LEU 26 HA -0.11 -0.05 0.37 -0.75 4.35 3.82 1rn1A1 LEU 26 HB2 -0.27 0.12 0.20 -0.04 1.64 1.65 1rn1A1 LEU 26 HB3 -0.01 0.25 -0.06 -0.04 1.64 1.77 1rn1A1 LEU 26 HG -0.00 -0.08 -0.11 -0.04 1.64 1.40 1rn1A1 LEU 26 HD13 -0.16 0.07 0.01 -0.04 0.93 0.81 1rn1A1 LEU 26 HD23 0.11 -0.01 -0.08 -0.04 0.89 0.87 1rn1A1 HIS 27 H -0.11 0.46 -0.15 -0.55 8.41 8.07 1rn1A1 HIS 27 HA -0.14 0.08 0.42 -0.75 4.63 4.24 1rn1A1 HIS 27 HB2 -0.16 0.00 0.08 -0.04 3.26 3.14 1rn1A1 HIS 27 HB3 -0.39 0.14 0.12 -0.04 3.20 3.02 1rn1A1 HIS 27 HD2 -0.31 0.03 -0.10 -0.04 6.97 6.55 1rn1A1 HIS 27 HE1 -0.17 -0.05 -0.06 -0.04 7.75 7.44 1rn1A1 GLU 28 H -0.40 0.44 -0.32 -0.55 8.60 7.78 1rn1A1 GLU 28 HA -0.42 0.01 0.46 -0.75 4.29 3.59 1rn1A1 GLU 28 HB2 -0.48 0.14 0.24 -0.04 2.09 1.95 1rn1A1 GLU 28 HB3 -0.22 -0.02 0.02 -0.04 1.99 1.73 1rn1A1 GLU 28 HG2 -0.17 -0.04 0.05 -0.04 2.34 2.14 1rn1A1 GLU 28 HG3 -0.43 0.01 0.03 -0.04 2.34 1.91 1rn1A1 ASP 29 H -0.18 0.50 -0.05 -0.55 8.40 8.13 1rn1A1 ASP 29 HA -0.10 0.02 0.47 -0.75 4.63 4.27 1rn1A1 ASP 29 HB2 -0.08 0.02 0.05 -0.04 2.71 2.65 1rn1A1 ASP 29 HB3 -0.06 -0.07 0.08 -0.04 2.70 2.61 1rn1A1 GLY 30 H -0.17 0.25 -0.75 -0.55 8.43 7.21 1rn1A1 GLY 30 HA2 -0.10 0.07 0.27 -0.51 4.01 3.74 1rn1A1 GLY 30 HA3 -0.07 -0.05 0.38 -0.51 4.01 3.76 1rn1A1 GLU 31 H -0.04 0.61 0.02 -0.55 8.60 8.64 1rn1A1 GLU 31 HA 0.02 0.20 0.98 -0.75 4.29 4.74 1rn1A1 THR 32 H 0.08 0.26 0.18 -0.55 8.28 8.25 1rn1A1 THR 32 HA 0.23 0.31 0.68 -0.75 4.39 4.86 1rn1A1 THR 32 HB 0.20 0.03 -0.28 -0.04 4.32 4.23 1rn1A1 THR 32 HG23 0.12 0.02 -0.40 -0.04 1.22 0.93 1rn1A1 VAL 33 H 0.40 0.68 0.31 -0.55 8.24 9.08 1rn1A1 VAL 33 HA 0.15 0.14 0.82 -0.75 4.13 4.48 1rn1A1 VAL 33 HB 0.07 -0.11 -0.18 -0.04 2.12 1.86 1rn1A1 VAL 33 HG13 0.12 0.01 -0.09 -0.04 0.97 0.97 1rn1A1 VAL 33 HG23 0.59 0.02 -0.05 -0.04 0.95 1.47 1rn1A1 GLY 34 H 0.11 0.16 0.12 -0.55 8.43 8.26 1rn1A1 GLY 34 HA2 0.15 0.17 0.46 -0.51 4.01 4.27 1rn1A1 GLY 34 HA3 0.32 0.11 0.57 -0.51 4.01 4.50 1rn1A1 SER 35 H 0.12 0.20 0.19 -0.55 8.46 8.43 1rn1A1 ASN 36 H 0.09 -0.03 -0.08 -0.55 8.53 7.96 1rn1A1 ASN 36 HA -0.06 0.12 0.35 -0.75 4.76 4.41 1rn1A1 ASN 36 HB2 0.00 -0.01 -0.04 -0.04 2.88 2.79 1rn1A1 ASN 36 HB3 -0.12 0.06 0.04 -0.04 2.79 2.73 1rn1A1 ASN 36 HD21 0.04 -0.02 -0.03 -0.04 7.03 6.97 1rn1A1 ASN 36 HD22 0.00 0.08 -0.06 -0.04 7.74 7.73 1rn1A1 SER 37 H 0.03 -0.00 -1.08 -0.55 8.46 6.86 1rn1A1 SER 37 HA 0.10 0.03 0.07 -0.75 4.49 3.94 1rn1A1 SER 37 HB2 0.03 0.05 -0.21 -0.04 3.95 3.77 1rn1A1 SER 37 HB3 -0.03 0.10 -0.60 -0.04 3.93 3.36 1rn1A1 TYR 38 H 0.33 0.70 0.23 -0.55 8.29 9.00 1rn1A1 TYR 38 HA 0.22 0.15 0.80 -0.75 4.56 4.98 1rn1A1 TYR 38 HB2 0.19 -0.04 0.10 -0.04 3.06 3.27 1rn1A1 TYR 38 HB3 0.13 -0.02 0.07 -0.04 2.98 3.12 1rn1A1 TYR 38 HD2 -0.08 0.07 -0.03 -0.04 7.15 7.07 1rn1A1 TYR 38 HE2 -0.15 -0.05 -0.11 -0.04 6.85 6.50 1rn1A1 PRO 39 HA 0.55 0.21 0.56 -0.51 4.44 5.25 1rn1A1 PRO 39 HB2 0.26 -0.03 -0.09 -0.04 2.28 2.39 1rn1A1 PRO 39 HB3 0.55 -0.09 0.01 -0.04 2.02 2.44 1rn1A1 PRO 39 HG2 0.20 0.03 -0.01 -0.04 2.03 2.21 1rn1A1 PRO 39 HG3 0.16 0.12 0.09 -0.04 2.03 2.36 1rn1A1 PRO 39 HD2 0.25 0.29 0.39 -0.04 3.68 4.57 1rn1A1 PRO 39 HD3 0.25 0.00 0.27 -0.04 3.65 4.13 1rn1A1 HIS 40 H 0.10 0.36 0.38 -0.55 8.41 8.71 1rn1A1 HIS 40 HA 0.17 0.14 0.77 -0.75 4.63 4.97 1rn1A1 HIS 40 HB2 0.06 -0.12 0.24 -0.04 3.26 3.40 1rn1A1 HIS 40 HB3 0.02 0.48 0.13 -0.04 3.20 3.78 1rn1A1 HIS 40 HD2 -0.54 0.47 -0.02 -0.04 6.97 6.85 1rn1A1 HIS 40 HE1 0.22 -0.10 -0.04 -0.04 7.75 7.79 1rn1A1 LYS 41 H 0.23 0.14 0.15 -0.55 8.42 8.39 1rn1A1 LYS 41 HA -0.13 0.17 0.65 -0.75 4.32 4.25 1rn1A1 LYS 41 HB2 0.04 -0.05 0.01 -0.04 1.87 1.83 1rn1A1 LYS 41 HB3 -0.10 0.05 0.03 -0.04 1.79 1.73 1rn1A1 LYS 41 HG2 0.03 0.04 0.04 -0.04 1.46 1.53 1rn1A1 LYS 41 HG3 0.15 -0.03 0.14 -0.04 1.46 1.68 1rn1A1 TYR 42 H -0.02 0.71 0.14 -0.55 8.29 8.57 1rn1A1 TYR 42 HA 0.11 0.09 0.74 -0.75 4.56 4.74 1rn1A1 TYR 42 HB2 -0.04 0.05 -0.20 -0.04 3.06 2.82 1rn1A1 TYR 42 HB3 -0.03 -0.02 -0.19 -0.04 2.98 2.71 1rn1A1 TYR 42 HD2 0.07 0.05 -0.12 -0.04 7.15 7.11 1rn1A1 TYR 42 HE2 0.27 0.05 -0.13 -0.04 6.85 7.00 1rn1A1 ASN 43 H -0.11 0.23 0.01 -0.55 8.53 8.12 1rn1A1 ASN 44 H -0.96 0.03 -0.16 -0.55 8.53 6.89 1rn1A1 ASN 44 HA -0.78 0.02 0.07 -0.75 4.76 3.32 1rn1A1 ASN 44 HB2 -0.05 0.05 -0.28 -0.04 2.88 2.56 1rn1A1 ASN 44 HB3 -0.08 0.19 0.42 -0.04 2.79 3.27 1rn1A1 ASN 44 HD21 -0.11 0.44 0.04 -0.04 7.03 7.36 1rn1A1 ASN 44 HD22 0.12 0.01 0.02 -0.04 7.74 7.86 1rn1A1 GLU 46 HA -0.20 0.00 0.25 -0.75 4.29 3.58 1rn1A1 GLU 46 HB2 -0.83 -0.13 -0.17 -0.04 2.09 0.92 1rn1A1 GLU 46 HB3 -1.14 0.06 -0.05 -0.04 1.99 0.82 1rn1A1 GLU 46 HG2 0.03 0.22 0.03 -0.04 2.34 2.58 1rn1A1 GLU 46 HG3 -0.05 0.02 0.13 -0.04 2.34 2.39 1rn1A1 GLY 47 H -0.25 0.43 -0.14 -0.55 8.43 7.93 1rn1A1 GLY 47 HA2 -0.15 0.15 0.37 -0.51 4.01 3.88 1rn1A1 GLY 47 HA3 -0.14 -0.03 0.44 -0.51 4.01 3.77 1rn1A1 PHE 48 H -0.35 -0.01 -0.24 -0.55 8.34 7.19 1rn1A1 PHE 48 HA -0.19 0.13 0.50 -0.75 4.62 4.30 1rn1A1 PHE 48 HB2 -0.82 -0.05 -0.17 -0.04 3.15 2.07 1rn1A1 PHE 48 HB3 -0.55 0.04 -0.10 -0.04 3.06 2.42 1rn1A1 PHE 48 HD2 0.06 0.02 -0.13 -0.04 7.28 7.18 1rn1A1 PHE 48 HE2 0.10 -0.02 -0.13 -0.04 7.38 7.29 1rn1A1 PHE 48 HZ 0.13 0.08 -0.30 -0.04 7.32 7.19 1rn1A1 ASP 49 H -0.11 0.15 0.12 -0.55 8.40 8.01 1rn1A1 PHE 50 H 0.05 0.18 0.15 -0.55 8.34 8.16 1rn1A1 PHE 50 HA -0.00 0.19 0.80 -0.75 4.62 4.86 1rn1A1 PHE 50 HB2 -0.01 0.09 0.05 -0.04 3.15 3.24 1rn1A1 PHE 50 HB3 -0.05 -0.05 0.14 -0.04 3.06 3.07 1rn1A1 PHE 50 HD2 -0.48 0.09 -0.10 -0.04 7.28 6.75 1rn1A1 PHE 50 HE2 -0.16 -0.02 -0.21 -0.04 7.38 6.95 1rn1A1 PHE 50 HZ -0.04 -0.05 -0.25 -0.04 7.32 6.95 1rn1A1 SER 51 H 0.19 0.22 0.17 -0.55 8.46 8.49 1rn1A1 SER 51 HA 0.11 0.15 0.66 -0.75 4.49 4.66 1rn1A1 SER 51 HB2 0.08 0.03 0.12 -0.04 3.95 4.14 1rn1A1 SER 51 HB3 0.07 -0.01 0.15 -0.04 3.93 4.10 1rn1A1 VAL 52 H 0.24 0.19 -0.17 -0.55 8.24 7.94 1rn1A1 VAL 52 HA 0.11 0.16 0.83 -0.75 4.13 4.48 1rn1A1 VAL 52 HB 0.11 -0.02 0.04 -0.04 2.12 2.21 1rn1A1 VAL 52 HG13 0.06 -0.01 -0.23 -0.04 0.97 0.75 1rn1A1 VAL 52 HG23 0.15 0.00 -0.27 -0.04 0.95 0.79 1rn1A1 SER 53 H 0.09 0.11 0.09 -0.55 8.46 8.20 1rn1A1 SER 53 HA 0.11 0.11 0.66 -0.75 4.49 4.61 1rn1A1 SER 53 HB2 -0.03 0.13 0.07 -0.04 3.95 4.08 1rn1A1 SER 53 HB3 0.04 -0.00 0.07 -0.04 3.93 3.99 1rn1A1 SER 54 H -0.23 0.08 0.11 -0.55 8.46 7.87 1rn1A1 SER 54 HA -1.10 0.16 0.11 -0.75 4.49 2.90 1rn1A1 SER 54 HB2 -0.61 -0.06 0.10 -0.04 3.95 3.34 1rn1A1 SER 54 HB3 -0.89 0.04 0.04 -0.04 3.93 3.08 1rn1A1 PRO 55 HA -0.37 0.05 0.39 -0.51 4.44 4.00 1rn1A1 PRO 55 HB2 -0.36 0.09 0.04 -0.04 2.28 2.01 1rn1A1 PRO 55 HB3 -0.15 0.04 0.13 -0.04 2.02 1.99 1rn1A1 PRO 55 HG2 0.09 -0.04 0.10 -0.04 2.03 2.15 1rn1A1 PRO 55 HG3 0.05 0.06 0.10 -0.04 2.03 2.20 1rn1A1 PRO 55 HD2 -0.02 0.10 0.48 -0.04 3.68 4.20 1rn1A1 PRO 55 HD3 -0.06 0.08 0.13 -0.04 3.65 3.76 1rn1A1 TYR 56 H -0.32 0.24 0.23 -0.55 8.29 7.89 1rn1A1 TYR 56 HA -0.20 0.28 0.98 -0.75 4.56 4.87 1rn1A1 TYR 56 HB2 0.05 0.09 0.06 -0.04 3.06 3.23 1rn1A1 TYR 56 HB3 -0.08 -0.00 0.00 -0.04 2.98 2.86 1rn1A1 TYR 56 HD2 0.04 0.07 -0.18 -0.04 7.15 7.03 1rn1A1 TYR 56 HE2 0.13 0.08 -0.28 -0.04 6.85 6.74 1rn1A1 TYR 57 H -0.29 0.79 0.43 -0.55 8.29 8.67 1rn1A1 TYR 57 HA -0.11 0.13 1.00 -0.75 4.56 4.83 1rn1A1 TYR 57 HB2 -1.59 -0.04 -0.11 -0.04 3.06 1.27 1rn1A1 TYR 57 HB3 -0.44 0.05 -0.16 -0.04 2.98 2.39 1rn1A1 TYR 57 HD2 -0.21 0.03 -0.37 -0.04 7.15 6.55 1rn1A1 TYR 57 HE2 -0.04 -0.02 -0.18 -0.04 6.85 6.57 1rn1A1 GLU 58 H 0.02 0.79 0.35 -0.55 8.60 9.22 1rn1A1 GLU 58 HA -0.14 0.37 1.22 -0.75 4.29 5.00 1rn1A1 GLU 58 HB2 -0.23 -0.03 -0.09 -0.04 2.09 1.70 1rn1A1 GLU 58 HB3 -0.11 -0.08 -0.18 -0.04 1.99 1.57 1rn1A1 GLU 58 HG2 -0.24 0.15 -0.04 -0.04 2.34 2.17 1rn1A1 GLU 58 HG3 -0.13 -0.02 -0.26 -0.04 2.34 1.88 1rn1A1 TRP 59 H 0.06 0.55 0.33 -0.55 7.97 8.37 1rn1A1 TRP 59 HA -0.09 0.13 0.75 -0.75 4.62 4.65 1rn1A1 TRP 59 HB2 0.33 0.03 -0.19 -0.04 3.23 3.36 1rn1A1 TRP 59 HB3 0.20 -0.03 0.01 -0.04 3.23 3.37 1rn1A1 TRP 59 HD1 -0.03 -0.17 -0.28 -0.04 7.22 6.69 1rn1A1 TRP 59 HE1 0.02 -0.13 0.11 -0.04 10.20 10.15 1rn1A1 TRP 59 HE3 0.21 -0.01 -0.01 -0.04 7.59 7.74 1rn1A1 TRP 59 HZ2 0.11 0.08 0.01 -0.04 7.44 7.61 1rn1A1 TRP 59 HZ3 0.27 0.16 -0.36 -0.04 7.13 7.15 1rn1A1 TRP 59 HH2 0.18 0.02 -0.09 -0.04 7.19 7.26 1rn1A1 PRO 60 HA -0.55 0.29 0.61 -0.51 4.44 4.27 1rn1A1 PRO 60 HB2 -1.11 -0.13 0.03 -0.04 2.28 1.04 1rn1A1 PRO 60 HB3 -0.80 0.26 0.12 -0.04 2.02 1.56 1rn1A1 PRO 60 HG2 -2.53 -0.01 0.02 -0.04 2.03 -0.53 1rn1A1 PRO 60 HG3 -1.76 0.09 0.01 -0.04 2.03 0.32 1rn1A1 PRO 60 HD2 -2.34 0.07 0.17 -0.04 3.68 1.55 1rn1A1 PRO 60 HD3 -1.21 0.17 0.22 -0.04 3.65 2.79 1rn1A1 ILE 61 H -0.31 0.60 0.17 -0.55 8.25 8.16 1rn1A1 ILE 61 HA -0.17 0.15 0.84 -0.75 4.18 4.23 1rn1A1 ILE 61 HB -0.23 0.03 -0.04 -0.04 1.89 1.60 1rn1A1 ILE 61 HG12 -0.80 -0.03 -0.30 -0.04 1.49 0.32 1rn1A1 ILE 61 HG13 -0.22 0.04 0.01 -0.04 1.21 1.00 1rn1A1 ILE 61 HG23 -0.49 -0.03 -0.24 -0.04 0.93 0.13 1rn1A1 ILE 61 HD13 -0.48 -0.02 -0.19 -0.04 0.88 0.15 1rn1A1 LEU 62 H -0.04 0.27 0.07 -0.55 8.37 8.12 1rn1A1 LEU 62 HA 0.02 0.17 0.84 -0.75 4.35 4.62 1rn1A1 LEU 62 HB2 0.04 0.17 0.06 -0.04 1.64 1.87 1rn1A1 LEU 62 HB3 0.04 -0.13 -0.01 -0.04 1.64 1.50 1rn1A1 LEU 62 HG -0.04 -0.00 -0.23 -0.04 1.64 1.33 1rn1A1 LEU 62 HD13 0.08 0.01 -0.28 -0.04 0.93 0.71 1rn1A1 LEU 62 HD23 -0.03 0.03 -0.16 -0.04 0.89 0.69 1rn1A1 SER 63 H 0.11 0.18 0.18 -0.55 8.46 8.38 1rn1A1 SER 63 HA 0.24 0.13 0.30 -0.75 4.49 4.40 1rn1A1 SER 63 HB2 -0.02 0.06 0.11 -0.04 3.95 4.05 1rn1A1 SER 63 HB3 0.06 -0.01 0.14 -0.04 3.93 4.07 1rn1A1 SER 64 H 0.07 -0.00 -0.31 -0.55 8.46 7.67 1rn1A1 SER 64 HA 0.03 0.12 0.38 -0.75 4.49 4.27 1rn1A1 SER 64 HB2 0.03 0.07 0.03 -0.04 3.95 4.04 1rn1A1 SER 64 HB3 0.03 0.02 0.06 -0.04 3.93 4.00 1rn1A1 GLY 65 H 0.09 0.41 -0.40 -0.55 8.43 7.99 1rn1A1 GLY 65 HA2 0.09 0.02 0.26 -0.51 4.01 3.87 1rn1A1 GLY 65 HA3 0.06 0.13 0.53 -0.51 4.01 4.21 1rn1A1 ASP 66 H 0.05 -0.08 -0.47 -0.55 8.40 7.35 1rn1A1 ASP 66 HA 0.04 0.11 0.36 -0.75 4.63 4.39 1rn1A1 ASP 66 HB2 0.04 -0.13 -0.11 -0.04 2.71 2.47 1rn1A1 ASP 66 HB3 0.04 0.14 -0.16 -0.04 2.70 2.68 1rn1A1 VAL 67 H 0.06 0.13 0.12 -0.55 8.24 8.00 1rn1A1 VAL 67 HA 0.16 0.09 0.64 -0.75 4.13 4.26 1rn1A1 VAL 67 HB 0.10 -0.02 0.09 -0.04 2.12 2.25 1rn1A1 VAL 67 HG13 0.28 0.04 -0.05 -0.04 0.97 1.20 1rn1A1 VAL 67 HG23 0.08 0.01 -0.05 -0.04 0.95 0.96 1rn1A1 TYR 68 H 0.23 0.20 0.13 -0.55 8.29 8.29 1rn1A1 TYR 68 HA -0.09 -0.05 0.34 -0.75 4.56 4.01 1rn1A1 TYR 68 HB2 -0.52 0.07 0.05 -0.04 3.06 2.62 1rn1A1 TYR 68 HB3 -0.90 0.07 0.10 -0.04 2.98 2.21 1rn1A1 TYR 68 HD2 -0.62 0.07 -0.13 -0.04 7.15 6.43 1rn1A1 TYR 68 HE2 -0.00 0.12 -0.52 -0.04 6.85 6.40 1rn1A1 SER 69 H -0.46 -0.00 0.15 -0.55 8.46 7.61 1rn1A1 SER 69 HA -0.06 0.27 0.82 -0.75 4.49 4.77 1rn1A1 SER 69 HB2 -0.03 0.02 0.14 -0.04 3.95 4.04 1rn1A1 SER 69 HB3 -0.01 0.11 -0.16 -0.04 3.93 3.82 1rn1A1 GLY 70 H -1.92 0.06 -0.06 -0.55 8.43 5.97 1rn1A1 GLY 70 HA2 -0.29 -0.01 0.18 -0.51 4.01 3.39 1rn1A1 GLY 70 HA3 -0.19 0.28 1.00 -0.51 4.01 4.59 1rn1A1 GLY 71 H -0.26 0.00 -0.07 -0.55 8.43 7.55 1rn1A1 GLY 71 HA2 0.04 0.18 0.58 -0.51 4.01 4.30 1rn1A1 GLY 71 HA3 0.03 -0.04 0.38 -0.51 4.01 3.87 1rn1A1 SER 72 H 0.08 0.09 0.13 -0.55 8.46 8.22 1rn1A1 SER 72 HA 0.11 0.16 0.60 -0.75 4.49 4.60 1rn1A1 SER 72 HB2 0.05 -0.03 0.08 -0.04 3.95 4.00 1rn1A1 SER 72 HB3 0.05 0.05 0.13 -0.04 3.93 4.12 1rn1A1 PRO 73 HA -0.39 0.03 0.45 -0.51 4.44 4.02 1rn1A1 PRO 73 HB2 -0.47 0.09 -0.02 -0.04 2.28 1.84 1rn1A1 PRO 73 HB3 -0.90 0.01 0.03 -0.04 2.02 1.11 1rn1A1 PRO 73 HG2 0.04 0.14 0.06 -0.04 2.03 2.23 1rn1A1 PRO 73 HG3 0.19 0.03 0.05 -0.04 2.03 2.26 1rn1A1 PRO 73 HD2 0.06 0.04 0.24 -0.04 3.68 3.99 1rn1A1 PRO 73 HD3 0.14 0.26 0.30 -0.04 3.65 4.30 1rn1A1 GLY 74 H -0.01 0.01 -0.23 -0.55 8.43 7.66 1rn1A1 GLY 74 HA2 0.02 0.01 0.30 -0.51 4.01 3.82 1rn1A1 GLY 74 HA3 -0.01 0.03 0.63 -0.51 4.01 4.15 1rn1A1 ALA 75 H 0.04 0.04 0.20 -0.55 8.40 8.14 1rn1A1 ALA 75 HA 0.21 0.28 0.69 -0.75 4.34 4.77 1rn1A1 ALA 75 HB3 0.10 -0.05 0.06 -0.04 1.41 1.48 1rn1A1 ASP 76 H -0.00 0.09 0.15 -0.55 8.40 8.09 1rn1A1 ASP 76 HA -0.03 0.26 0.97 -0.75 4.63 5.08 1rn1A1 ASP 76 HB2 -0.01 0.20 0.15 -0.04 2.71 3.01 1rn1A1 ASP 76 HB3 -0.01 0.04 0.04 -0.04 2.70 2.73 1rn1A1 ARG 77 H -0.19 0.76 0.41 -0.55 8.46 8.89 1rn1A1 ARG 77 HA -0.28 0.19 0.97 -0.75 4.34 4.46 1rn1A1 ARG 77 HB2 -0.48 -0.09 -0.10 -0.04 1.90 1.19 1rn1A1 ARG 77 HB3 -0.31 0.03 -0.14 -0.04 1.80 1.34 1rn1A1 ARG 77 HG2 -0.13 -0.04 -0.55 -0.04 1.67 0.91 1rn1A1 ARG 77 HG3 -0.25 0.02 -0.25 -0.04 1.67 1.15 1rn1A1 ARG 77 HD2 -0.29 -0.04 -0.37 -0.04 3.22 2.48 1rn1A1 ARG 77 HD3 -0.35 0.13 -0.28 -0.04 3.22 2.68 1rn1A1 VAL 78 H -0.13 0.83 0.33 -0.55 8.24 8.72 1rn1A1 VAL 78 HA -0.23 0.11 0.98 -0.75 4.13 4.24 1rn1A1 VAL 78 HB -0.06 0.04 0.05 -0.04 2.12 2.10 1rn1A1 VAL 78 HG13 -0.20 -0.01 -0.01 -0.04 0.97 0.71 1rn1A1 VAL 78 HG23 0.24 0.03 -0.10 -0.04 0.95 1.08 1rn1A1 VAL 79 H -0.25 0.70 0.39 -0.55 8.24 8.52 1rn1A1 VAL 79 HA -0.26 0.44 1.07 -0.75 4.13 4.62 1rn1A1 VAL 79 HB -0.58 -0.13 0.10 -0.04 2.12 1.48 1rn1A1 VAL 79 HG13 -0.38 0.01 -0.15 -0.04 0.97 0.40 1rn1A1 VAL 79 HG23 -0.68 -0.01 -0.25 -0.04 0.95 -0.02 1rn1A1 PHE 80 H -0.48 0.62 0.35 -0.55 8.34 8.28 1rn1A1 PHE 80 HA -0.06 0.14 0.93 -0.75 4.62 4.88 1rn1A1 PHE 80 HB2 -0.02 -0.01 -0.06 -0.04 3.15 3.02 1rn1A1 PHE 80 HB3 -0.05 -0.06 -0.22 -0.04 3.06 2.68 1rn1A1 PHE 80 HD2 0.09 0.09 -0.23 -0.04 7.28 7.18 1rn1A1 PHE 80 HE2 0.04 0.01 -0.20 -0.04 7.38 7.19 1rn1A1 PHE 80 HZ -0.06 0.12 -0.42 -0.04 7.32 6.91 1rn1A1 ASN 81 H 0.23 0.33 0.26 -0.55 8.53 8.80 1rn1A1 ASN 81 HA 0.15 0.37 0.99 -0.75 4.76 5.51 1rn1A1 ASN 81 HB2 0.02 0.25 0.24 -0.04 2.88 3.36 1rn1A1 ASN 81 HB3 0.24 -0.04 -0.04 -0.04 2.79 2.91 1rn1A1 ASN 81 HD21 0.06 -0.06 -0.01 -0.04 7.03 6.98 1rn1A1 ASN 81 HD22 0.08 0.33 0.04 -0.04 7.74 8.15 1rn1A1 GLU 82 H 0.16 0.39 0.15 -0.55 8.60 8.74 1rn1A1 GLU 82 HA 0.36 0.11 0.39 -0.75 4.29 4.39 1rn1A1 GLU 82 HB2 0.24 0.05 0.10 -0.04 2.09 2.44 1rn1A1 GLU 82 HB3 0.13 0.01 0.05 -0.04 1.99 2.14 1rn1A1 GLU 82 HG2 0.15 -0.00 -0.01 -0.04 2.34 2.44 1rn1A1 GLU 82 HG3 0.18 -0.00 -0.13 -0.04 2.34 2.34 1rn1A1 ASN 83 H 0.11 0.05 -0.26 -0.55 8.53 7.89 1rn1A1 ASN 83 HA 0.06 0.20 0.59 -0.75 4.76 4.85 1rn1A1 ASN 83 HB2 0.03 -0.06 -0.03 -0.04 2.88 2.79 1rn1A1 ASN 83 HB3 0.01 0.04 0.09 -0.04 2.79 2.88 1rn1A1 ASN 83 HD21 0.03 0.02 -0.02 -0.04 7.03 7.03 1rn1A1 ASN 83 HD22 0.03 -0.02 -0.01 -0.04 7.74 7.71 1rn1A1 ASN 84 H -0.00 0.41 -0.48 -0.55 8.53 7.91 1rn1A1 ASN 84 HA -0.47 0.05 0.23 -0.75 4.76 3.82 1rn1A1 ASN 84 HB2 -1.49 0.04 -0.17 -0.04 2.88 1.22 1rn1A1 ASN 84 HB3 -0.44 0.13 0.13 -0.04 2.79 2.56 1rn1A1 ASN 84 HD21 -0.31 -0.04 -0.02 -0.04 7.03 6.61 1rn1A1 ASN 84 HD22 -0.39 0.02 -0.00 -0.04 7.74 7.33 1rn1A1 GLN 85 H 0.04 0.01 -0.12 -0.55 8.47 7.85 1rn1A1 GLN 85 HA -0.04 0.13 0.75 -0.75 4.36 4.45 1rn1A1 GLN 85 HB2 0.02 -0.10 -0.11 -0.04 2.15 1.93 1rn1A1 GLN 85 HB3 0.01 0.06 -0.04 -0.04 2.02 2.02 1rn1A1 GLN 85 HG2 -0.03 0.00 0.04 -0.04 2.40 2.36 1rn1A1 GLN 85 HG3 -0.05 0.20 -0.45 -0.04 2.39 2.05 1rn1A1 GLN 85 HE21 -0.01 -0.03 -0.01 -0.04 6.97 6.88 1rn1A1 GLN 85 HE22 -0.03 0.04 -0.03 -0.04 7.69 7.64 1rn1A1 LEU 86 H -0.02 0.16 0.09 -0.55 8.37 8.04 1rn1A1 LEU 86 HA -0.01 0.08 0.71 -0.75 4.35 4.37 1rn1A1 LEU 86 HB2 -0.05 -0.01 0.06 -0.04 1.64 1.60 1rn1A1 LEU 86 HB3 -0.02 0.01 0.11 -0.04 1.64 1.69 1rn1A1 LEU 86 HG -0.10 0.02 -0.33 -0.04 1.64 1.19 1rn1A1 LEU 86 HD13 -0.14 0.04 -0.01 -0.04 0.93 0.78 1rn1A1 LEU 86 HD23 -0.06 -0.01 -0.09 -0.04 0.89 0.68 1rn1A1 ALA 87 H -0.18 0.61 0.43 -0.55 8.40 8.71 1rn1A1 ALA 87 HA -0.25 0.03 0.66 -0.75 4.34 4.02 1rn1A1 ALA 87 HB3 -0.95 -0.00 -0.10 -0.04 1.41 0.32 1rn1A1 GLY 88 H -0.41 0.44 0.33 -0.55 8.43 8.24 1rn1A1 GLY 88 HA2 -0.14 0.06 0.24 -0.51 4.01 3.66 1rn1A1 GLY 88 HA3 -0.19 0.12 0.48 -0.51 4.01 3.91 1rn1A1 VAL 89 H -0.14 0.29 0.20 -0.55 8.24 8.04 1rn1A1 VAL 89 HA -0.30 0.25 1.06 -0.75 4.13 4.39 1rn1A1 VAL 89 HB -0.21 -0.06 0.03 -0.04 2.12 1.84 1rn1A1 VAL 89 HG13 -0.22 0.02 -0.10 -0.04 0.97 0.62 1rn1A1 VAL 89 HG23 -0.83 -0.01 -0.18 -0.04 0.95 -0.11 1rn1A1 ILE 90 H -0.28 0.72 0.39 -0.55 8.25 8.53 1rn1A1 ILE 90 HA -0.14 0.14 1.04 -0.75 4.18 4.47 1rn1A1 ILE 90 HB -0.18 0.07 -0.02 -0.04 1.89 1.72 1rn1A1 ILE 90 HG12 -0.58 0.02 -0.07 -0.04 1.49 0.82 1rn1A1 ILE 90 HG13 -0.92 0.01 -0.22 -0.04 1.21 0.04 1rn1A1 ILE 90 HG23 -0.30 -0.02 -0.35 -0.04 0.93 0.22 1rn1A1 ILE 90 HD13 -1.21 0.00 -0.20 -0.04 0.88 -0.57 1rn1A1 THR 91 H 0.10 0.74 0.36 -0.55 8.28 8.93 1rn1A1 THR 91 HA 0.09 0.36 0.89 -0.75 4.39 4.97 1rn1A1 THR 91 HB 0.06 -0.00 -0.26 -0.04 4.32 4.07 1rn1A1 THR 91 HG23 0.07 0.04 -0.12 -0.04 1.22 1.17 1rn1A1 HIS 92 H 0.12 0.55 0.30 -0.55 8.41 8.83 1rn1A1 HIS 92 HA -0.06 0.34 0.70 -0.75 4.63 4.84 1rn1A1 HIS 92 HB2 -0.00 -0.13 0.10 -0.04 3.26 3.19 1rn1A1 HIS 92 HB3 -0.08 0.03 0.10 -0.04 3.20 3.20 1rn1A1 HIS 92 HD2 0.05 -0.02 0.04 -0.04 6.97 6.99 1rn1A1 HIS 92 HE1 -0.95 0.17 -0.04 -0.04 7.75 6.89 1rn1A1 THR 93 H 0.12 -0.03 -0.18 -0.55 8.28 7.64 1rn1A1 THR 93 HA 0.07 0.07 0.46 -0.75 4.39 4.24 1rn1A1 THR 93 HB 0.06 -0.04 0.01 -0.04 4.32 4.31 1rn1A1 THR 93 HG23 0.04 0.00 -0.12 -0.04 1.22 1.10 1rn1A1 GLY 94 H 0.05 0.19 0.22 -0.55 8.43 8.34 1rn1A1 GLY 94 HA2 0.04 -0.02 0.30 -0.51 4.01 3.82 1rn1A1 GLY 94 HA3 0.05 0.11 0.64 -0.51 4.01 4.30 1rn1A1 ALA 95 H 0.07 0.44 -0.18 -0.55 8.40 8.18 1rn1A1 ALA 95 HA 0.07 0.13 0.66 -0.75 4.34 4.44 1rn1A1 ALA 95 HB3 0.09 0.01 -0.32 -0.04 1.41 1.15 1rn1A1 SER 96 H 0.03 0.11 0.10 -0.55 8.46 8.15 1rn1A1 SER 96 HA -0.00 0.16 0.78 -0.75 4.49 4.68 1rn1A1 SER 96 HB2 -0.00 -0.03 0.11 -0.04 3.95 3.98 1rn1A1 SER 96 HB3 0.01 0.04 0.01 -0.04 3.93 3.95 1rn1A1 GLY 97 H -0.02 0.11 0.15 -0.55 8.43 8.11 1rn1A1 GLY 97 HA2 -0.04 0.05 0.33 -0.51 4.01 3.85 1rn1A1 GLY 97 HA3 -0.03 -0.01 0.40 -0.51 4.01 3.86 1rn1A1 ASN 98 H -0.04 0.11 0.18 -0.55 8.53 8.23 1rn1A1 ASN 98 HA -0.17 0.14 0.55 -0.75 4.76 4.52 1rn1A1 ASN 98 HB2 -0.05 0.03 0.14 -0.04 2.88 2.97 1rn1A1 ASN 98 HB3 -0.05 -0.04 0.10 -0.04 2.79 2.76 1rn1A1 ASN 98 HD21 0.02 -0.01 -0.04 -0.04 7.03 6.97 1rn1A1 ASN 98 HD22 0.03 0.02 -0.00 -0.04 7.74 7.75 1rn1A1 ASN 99 H -0.05 0.17 -0.37 -0.55 8.53 7.74 1rn1A1 ASN 99 HA -0.03 -0.00 0.40 -0.75 4.76 4.38 1rn1A1 ASN 99 HB2 0.01 0.53 0.18 -0.04 2.88 3.56 1rn1A1 ASN 99 HB3 0.06 -0.00 0.15 -0.04 2.79 2.95 1rn1A1 ASN 99 HD21 -0.01 -0.05 -0.01 -0.04 7.03 6.92 1rn1A1 ASN 99 HD22 0.00 -0.01 -0.02 -0.04 7.74 7.67 1rn1A1 PHE 100 H 0.23 0.19 0.19 -0.55 8.34 8.39 1rn1A1 PHE 100 HA 0.11 0.28 0.79 -0.75 4.62 5.05 1rn1A1 PHE 100 HB2 0.34 -0.07 -0.17 -0.04 3.15 3.21 1rn1A1 PHE 100 HB3 0.15 -0.01 -0.15 -0.04 3.06 3.00 1rn1A1 PHE 100 HD2 0.01 -0.11 -0.30 -0.04 7.28 6.85 1rn1A1 PHE 100 HE2 -0.25 -0.00 -0.14 -0.04 7.38 6.94 1rn1A1 PHE 100 HZ 0.03 0.01 -0.14 -0.04 7.32 7.18 1rn1A1 VAL 101 H 0.28 0.65 0.31 -0.55 8.24 8.94 1rn1A1 VAL 101 HA 0.40 0.13 0.74 -0.75 4.13 4.65 1rn1A1 VAL 101 HB 0.11 0.03 0.08 -0.04 2.12 2.31 1rn1A1 VAL 101 HG13 0.14 -0.00 -0.24 -0.04 0.97 0.83 1rn1A1 VAL 101 HG23 0.10 -0.01 -0.16 -0.04 0.95 0.83 1rn1A1 GLU 102 H -0.11 0.13 0.15 -0.55 8.60 8.23 1rn1A1 GLU 102 HA -0.28 0.06 0.78 -0.75 4.29 4.09 1rn1A1 GLU 102 HB2 -0.22 -0.03 0.12 -0.04 2.09 1.92 1rn1A1 GLU 102 HB3 -0.18 0.19 0.05 -0.04 1.99 2.01 1rn1A1 GLU 102 HG2 -0.82 -0.02 -0.03 -0.04 2.34 1.43 1rn1A1 GLU 102 HG3 -1.76 -0.05 -0.01 -0.04 2.34 0.48 1rn1A1 CYS 103 H -0.06 0.56 0.36 -0.55 8.50 8.81 1rn1A1 CYS 103 HA 0.04 0.11 0.51 -0.75 4.58 4.49 1rn1A1 CYS 103 HB2 0.12 0.01 -0.07 -0.04 2.97 2.99 1rn1A1 CYS 103 HB3 0.14 -0.16 -0.41 -0.04 2.97 2.49 1rn1A1 THR 104 H 0.04 0.59 0.24 -0.55 8.28 8.60 1rn1A1 THR 104 HA 0.00 0.17 0.32 -0.75 4.39 4.13 1rn1A1 THR 104 HB 0.00 -0.01 0.16 -0.04 4.32 4.43 1rn1A1 THR 104 HG23 -0.02 0.01 0.06 -0.04 1.22 1.23