============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 13 rings ring int. center anis. iso. TYR 21 0.840 -2.231 -9.015 9.162 -99.200 -91.000 TRP 42 1.040 4.740 -3.976 6.757 -99.200 -91.000 TRP6 42 1.020 4.193 -5.036 4.679 -99.200 -91.000 TYR 43 0.840 5.889 4.007 3.951 -99.200 -91.000 PHE 47 1.000 -7.382 2.484 -5.369 -99.200 -91.000 TYR 53 0.840 -1.390 -1.435 7.808 -99.200 -91.000 TYR 58 0.840 7.566 -4.527 -4.884 -99.200 -91.000 HIS 69 0.900 13.329 24.463 -4.146 -99.200 -91.000 HIS 70 0.900 18.068 25.381 -8.301 -99.200 -91.000 HIS 71 0.900 16.581 17.822 -7.909 -99.200 -91.000 HIS 72 0.900 22.544 18.032 -14.019 -99.200 -91.000 HIS 73 0.900 20.746 13.444 -8.983 -99.200 -91.000 HIS 74 0.900 29.217 13.651 -13.588 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2krsA1 MET 1 HA -0.01 -0.05 0.24 -0.75 4.52 3.95 2krsA1 MET 1 HB2 0.00 0.00 0.07 -0.04 2.15 2.18 2krsA1 MET 1 HB3 0.00 0.02 0.07 -0.04 2.03 2.09 2krsA1 MET 1 HG2 -0.00 0.02 -0.06 -0.04 2.63 2.55 2krsA1 MET 1 HG3 -0.02 -0.08 -0.19 -0.04 2.56 2.23 2krsA1 MET 1 HE3 0.01 -0.01 -0.04 -0.04 2.10 2.02 2krsA1 GLN 2 H -0.02 0.17 0.09 -0.55 8.47 8.17 2krsA1 GLN 2 HA -0.01 0.19 0.88 -0.75 4.36 4.67 2krsA1 GLN 2 HB2 -0.00 -0.00 0.00 -0.04 2.15 2.11 2krsA1 GLN 2 HB3 0.00 0.09 -0.04 -0.04 2.02 2.03 2krsA1 GLN 2 HG2 -0.01 -0.06 0.17 -0.04 2.40 2.45 2krsA1 GLN 2 HG3 -0.00 -0.02 -0.02 -0.04 2.39 2.31 2krsA1 GLN 2 HE21 -0.01 -0.00 0.04 -0.04 6.97 6.95 2krsA1 GLN 2 HE22 -0.00 0.14 -0.00 -0.04 7.69 7.78 2krsA1 GLY 3 H -0.02 0.41 0.24 -0.55 8.43 8.51 2krsA1 GLY 3 HA2 -0.08 0.10 0.72 -0.51 4.01 4.24 2krsA1 GLY 3 HA3 -0.08 -0.02 0.23 -0.51 4.01 3.64 2krsA1 VAL 4 H -0.06 0.44 0.25 -0.55 8.24 8.32 2krsA1 VAL 4 HA -0.01 0.19 0.85 -0.75 4.13 4.39 2krsA1 VAL 4 HB -0.03 0.04 0.10 -0.04 2.12 2.20 2krsA1 VAL 4 HG13 -0.01 -0.02 -0.21 -0.04 0.97 0.69 2krsA1 VAL 4 HG23 -0.01 0.01 -0.22 -0.04 0.95 0.69 2krsA1 VAL 5 H -0.01 0.29 0.10 -0.55 8.24 8.07 2krsA1 VAL 5 HA 0.02 0.24 0.81 -0.75 4.13 4.45 2krsA1 VAL 5 HB -0.03 -0.03 0.16 -0.04 2.12 2.19 2krsA1 VAL 5 HG13 0.01 -0.02 -0.25 -0.04 0.97 0.66 2krsA1 VAL 5 HG23 -0.02 0.03 -0.14 -0.04 0.95 0.78 2krsA1 LYS 6 H 0.06 1.03 0.33 -0.55 8.42 9.29 2krsA1 LYS 6 HA 0.03 0.03 0.94 -0.75 4.32 4.56 2krsA1 LYS 6 HB2 0.00 0.00 -0.09 -0.04 1.87 1.74 2krsA1 LYS 6 HB3 0.01 0.04 0.12 -0.04 1.79 1.92 2krsA1 LYS 6 HG2 -0.01 -0.00 -0.07 -0.04 1.46 1.34 2krsA1 LYS 6 HG3 0.02 -0.02 -0.14 -0.04 1.46 1.28 2krsA1 LYS 6 HD2 0.01 -0.01 0.02 -0.04 1.69 1.67 2krsA1 LYS 6 HD3 -0.00 0.00 -0.07 -0.04 1.68 1.57 2krsA1 LYS 6 HE2 -0.01 -0.00 -0.05 -0.04 2.99 2.89 2krsA1 LYS 6 HE3 0.00 0.01 -0.05 -0.04 2.99 2.91 2krsA1 VAL 7 H 0.05 0.24 0.08 -0.55 8.24 8.06 2krsA1 VAL 7 HA 0.22 0.14 0.68 -0.75 4.13 4.41 2krsA1 VAL 7 HB 0.06 0.08 -0.36 -0.04 2.12 1.87 2krsA1 VAL 7 HG13 -0.00 0.00 -0.46 -0.04 0.97 0.47 2krsA1 VAL 7 HG23 -0.01 -0.06 -0.27 -0.04 0.95 0.57 2krsA1 ASN 8 H 0.10 0.15 0.08 -0.55 8.53 8.31 2krsA1 ASN 8 HA 0.03 0.11 0.42 -0.75 4.76 4.57 2krsA1 ASN 8 HB2 0.05 -0.06 0.13 -0.04 2.88 2.95 2krsA1 ASN 8 HB3 0.03 0.05 0.02 -0.04 2.79 2.85 2krsA1 ASN 8 HD21 0.04 -0.00 0.03 -0.04 7.03 7.05 2krsA1 ASN 8 HD22 0.03 0.03 0.01 -0.04 7.74 7.76 2krsA1 SER 9 H 0.02 -0.05 -0.17 -0.55 8.46 7.72 2krsA1 SER 9 HA 0.00 0.24 0.88 -0.75 4.49 4.86 2krsA1 SER 9 HB2 -0.00 -0.08 0.16 -0.04 3.95 3.98 2krsA1 SER 9 HB3 -0.01 0.05 0.02 -0.04 3.93 3.95 2krsA1 ALA 10 H -0.03 0.16 0.13 -0.55 8.40 8.11 2krsA1 ALA 10 HA -0.04 0.15 0.61 -0.75 4.34 4.30 2krsA1 ALA 10 HB3 -0.03 0.02 -0.09 -0.04 1.41 1.27 2krsA1 LEU 11 H -0.07 0.68 0.17 -0.55 8.37 8.60 2krsA1 LEU 11 HA -0.18 0.09 0.90 -0.75 4.35 4.41 2krsA1 LEU 11 HB2 -0.14 -0.03 -0.12 -0.04 1.64 1.32 2krsA1 LEU 11 HB3 -0.07 0.02 -0.02 -0.04 1.64 1.53 2krsA1 LEU 11 HG -0.06 0.22 -0.24 -0.04 1.64 1.52 2krsA1 LEU 11 HD13 -0.44 -0.05 0.08 -0.04 0.93 0.47 2krsA1 LEU 11 HD23 0.03 -0.02 -0.11 -0.04 0.89 0.75 2krsA1 ASN 12 H -0.09 0.11 0.18 -0.55 8.53 8.19 2krsA1 ASN 12 HA -0.03 0.14 0.76 -0.75 4.76 4.88 2krsA1 ASN 12 HB2 -0.01 -0.05 0.13 -0.04 2.88 2.91 2krsA1 ASN 12 HB3 0.00 0.06 0.11 -0.04 2.79 2.92 2krsA1 ASN 12 HD21 -0.02 0.02 0.01 -0.04 7.03 7.00 2krsA1 ASN 12 HD22 -0.01 -0.02 0.04 -0.04 7.74 7.72 2krsA1 MET 13 H -0.00 0.46 0.27 -0.55 8.47 8.65 2krsA1 MET 13 HA 0.05 0.23 0.84 -0.75 4.52 4.89 2krsA1 MET 13 HB2 -0.02 0.01 -0.18 -0.04 2.15 1.93 2krsA1 MET 13 HB3 0.01 -0.08 -0.10 -0.04 2.03 1.82 2krsA1 MET 13 HG2 0.01 0.01 -0.20 -0.04 2.63 2.42 2krsA1 MET 13 HG3 0.04 0.11 -0.10 -0.04 2.56 2.57 2krsA1 MET 13 HE3 0.03 0.01 -0.34 -0.04 2.10 1.76 2krsA1 ARG 14 H 0.06 0.53 0.28 -0.55 8.46 8.77 2krsA1 ARG 14 HA 0.01 0.21 1.00 -0.75 4.34 4.81 2krsA1 ARG 14 HB2 -0.06 0.02 0.10 -0.04 1.90 1.92 2krsA1 ARG 14 HB3 -0.02 -0.02 0.12 -0.04 1.80 1.84 2krsA1 ARG 14 HG2 0.03 0.20 -0.43 -0.04 1.67 1.44 2krsA1 ARG 14 HG3 0.06 -0.13 -0.75 -0.04 1.67 0.81 2krsA1 ARG 14 HD2 0.07 -0.06 -0.16 -0.04 3.22 3.03 2krsA1 ARG 14 HD3 0.04 -0.02 -0.02 -0.04 3.22 3.18 2krsA1 SER 15 H -0.01 0.26 0.15 -0.55 8.46 8.32 2krsA1 SER 15 HA -0.04 0.17 0.53 -0.75 4.49 4.39 2krsA1 SER 15 HB2 0.00 0.03 0.14 -0.04 3.95 4.08 2krsA1 SER 15 HB3 -0.01 -0.04 0.11 -0.04 3.93 3.95 2krsA1 GLY 16 H -0.46 0.03 -0.09 -0.55 8.43 7.37 2krsA1 GLY 16 HA2 -0.60 0.25 0.78 -0.51 4.01 3.93 2krsA1 GLY 16 HA3 -2.74 -0.02 0.21 -0.51 4.01 0.95 2krsA1 PRO 17 HA -1.36 0.07 0.38 -0.51 4.44 3.02 2krsA1 PRO 17 HB2 -1.01 0.04 0.17 -0.04 2.28 1.43 2krsA1 PRO 17 HB3 -1.23 0.04 0.04 -0.04 2.02 0.83 2krsA1 PRO 17 HG2 -0.47 0.01 0.08 -0.04 2.03 1.60 2krsA1 PRO 17 HG3 -0.69 0.04 0.03 -0.04 2.03 1.38 2krsA1 PRO 17 HD2 -0.70 0.08 0.09 -0.04 3.68 3.10 2krsA1 PRO 17 HD3 -1.17 0.20 0.12 -0.04 3.65 2.75 2krsA1 GLY 18 H -0.86 0.61 0.11 -0.55 8.43 7.75 2krsA1 GLY 18 HA2 -0.33 0.07 0.36 -0.51 4.01 3.60 2krsA1 GLY 18 HA3 -0.11 0.06 0.32 -0.51 4.01 3.77 2krsA1 SER 19 H 0.06 0.21 0.14 -0.55 8.46 8.33 2krsA1 SER 19 HA 0.06 0.16 0.54 -0.75 4.49 4.49 2krsA1 SER 19 HB2 0.09 0.00 0.10 -0.04 3.95 4.10 2krsA1 SER 19 HB3 0.06 0.06 0.05 -0.04 3.93 4.06 2krsA1 ASN 20 H -0.03 0.00 -0.22 -0.55 8.53 7.73 2krsA1 ASN 20 HA -0.07 0.12 0.36 -0.75 4.76 4.42 2krsA1 ASN 20 HB2 -0.30 -0.04 -0.02 -0.04 2.88 2.48 2krsA1 ASN 20 HB3 -0.23 0.08 -0.05 -0.04 2.79 2.54 2krsA1 ASN 20 HD21 -0.12 0.03 -0.01 -0.04 7.03 6.88 2krsA1 ASN 20 HD22 -0.05 0.02 0.00 -0.04 7.74 7.67 2krsA1 TYR 21 H 0.02 0.06 -0.40 -0.55 8.29 7.41 2krsA1 TYR 21 HA -0.05 0.06 0.35 -0.75 4.56 4.16 2krsA1 TYR 21 HB2 -0.11 0.14 0.09 -0.04 3.06 3.15 2krsA1 TYR 21 HB3 -0.05 -0.03 0.06 -0.04 2.98 2.91 2krsA1 TYR 21 HD2 -0.14 0.08 -0.11 -0.04 7.15 6.93 2krsA1 TYR 21 HE2 -0.17 0.06 -0.22 -0.04 6.85 6.48 2krsA1 GLY 22 H 0.08 0.04 -0.34 -0.55 8.43 7.66 2krsA1 GLY 22 HA2 0.03 0.02 0.30 -0.51 4.01 3.85 2krsA1 GLY 22 HA3 0.03 0.23 0.71 -0.51 4.01 4.47 2krsA1 VAL 23 H 0.02 0.10 0.15 -0.55 8.24 7.96 2krsA1 VAL 23 HA 0.02 0.29 0.69 -0.75 4.13 4.38 2krsA1 VAL 23 HB 0.01 -0.05 0.12 -0.04 2.12 2.17 2krsA1 VAL 23 HG13 0.01 -0.00 0.08 -0.04 0.97 1.02 2krsA1 VAL 23 HG23 0.01 -0.02 0.04 -0.04 0.95 0.94 2krsA1 ILE 24 H 0.02 0.59 0.40 -0.55 8.25 8.71 2krsA1 ILE 24 HA 0.02 0.19 0.84 -0.75 4.18 4.48 2krsA1 ILE 24 HB 0.02 0.01 0.08 -0.04 1.89 1.96 2krsA1 ILE 24 HG12 0.01 0.07 -0.24 -0.04 1.49 1.30 2krsA1 ILE 24 HG13 0.02 0.00 -0.35 -0.04 1.21 0.83 2krsA1 ILE 24 HG23 0.02 0.02 -0.08 -0.04 0.93 0.86 2krsA1 ILE 24 HD13 0.00 -0.02 -0.20 -0.04 0.88 0.62 2krsA1 GLY 25 H 0.01 0.16 0.23 -0.55 8.43 8.28 2krsA1 GLY 25 HA2 0.01 0.13 0.41 -0.51 4.01 4.05 2krsA1 GLY 25 HA3 0.02 0.08 0.28 -0.51 4.01 3.89 2krsA1 THR 26 H -0.01 0.24 0.13 -0.55 8.28 8.10 2krsA1 THR 26 HA -0.04 0.12 0.92 -0.75 4.39 4.63 2krsA1 THR 26 HB -0.02 0.01 0.04 -0.04 4.32 4.31 2krsA1 THR 26 HG23 -0.03 0.00 -0.23 -0.04 1.22 0.92 2krsA1 LEU 27 H -0.07 0.70 0.24 -0.55 8.37 8.69 2krsA1 LEU 27 HA -0.22 0.12 0.85 -0.75 4.35 4.35 2krsA1 LEU 27 HB2 -0.10 0.01 0.07 -0.04 1.64 1.58 2krsA1 LEU 27 HB3 -0.18 0.05 -0.01 -0.04 1.64 1.46 2krsA1 LEU 27 HG -0.10 -0.07 -0.27 -0.04 1.64 1.17 2krsA1 LEU 27 HD13 -0.07 -0.00 -0.23 -0.04 0.93 0.59 2krsA1 LEU 27 HD23 -0.36 0.03 -0.23 -0.04 0.89 0.28 2krsA1 ARG 28 H -0.15 0.14 0.14 -0.55 8.46 8.04 2krsA1 ARG 28 HA -0.04 0.16 0.75 -0.75 4.34 4.44 2krsA1 ARG 28 HB2 -0.05 -0.01 0.06 -0.04 1.90 1.86 2krsA1 ARG 28 HB3 -0.02 0.08 0.11 -0.04 1.80 1.93 2krsA1 ARG 28 HG2 -0.02 0.05 0.00 -0.04 1.67 1.66 2krsA1 ARG 28 HG3 -0.04 -0.05 -0.10 -0.04 1.67 1.44 2krsA1 ARG 28 HD2 -0.00 -0.00 0.01 -0.04 3.22 3.18 2krsA1 ARG 28 HD3 -0.00 0.04 0.02 -0.04 3.22 3.23 2krsA1 ASN 29 H -0.02 0.20 0.14 -0.55 8.53 8.31 2krsA1 ASN 29 HA -0.01 0.06 0.47 -0.75 4.76 4.53 2krsA1 ASN 29 HB2 0.01 -0.07 0.16 -0.04 2.88 2.94 2krsA1 ASN 29 HB3 0.01 0.18 0.07 -0.04 2.79 3.01 2krsA1 ASN 29 HD21 0.01 0.04 0.02 -0.04 7.03 7.06 2krsA1 ASN 29 HD22 0.00 -0.03 -0.00 -0.04 7.74 7.67 2krsA1 ASN 30 H 0.00 0.40 0.30 -0.55 8.53 8.69 2krsA1 ASN 30 HA 0.00 0.01 0.33 -0.75 4.76 4.35 2krsA1 ASN 30 HB2 0.00 0.17 -0.18 -0.04 2.88 2.83 2krsA1 ASN 30 HB3 0.01 -0.03 0.23 -0.04 2.79 2.95 2krsA1 ASN 30 HD21 0.00 0.03 -0.11 -0.04 7.03 6.92 2krsA1 ASN 30 HD22 0.01 -0.00 -0.03 -0.04 7.74 7.67 2krsA1 ASP 31 H -0.02 0.14 -0.26 -0.55 8.40 7.71 2krsA1 ASP 31 HA 0.01 0.12 0.74 -0.75 4.63 4.75 2krsA1 ASP 31 HB2 -0.08 0.08 -0.11 -0.04 2.71 2.56 2krsA1 ASP 31 HB3 -0.10 -0.06 0.09 -0.04 2.70 2.58 2krsA1 LYS 32 H 0.04 0.17 0.16 -0.55 8.42 8.24 2krsA1 LYS 32 HA 0.02 0.19 0.60 -0.75 4.32 4.37 2krsA1 LYS 32 HB2 0.05 -0.04 0.15 -0.04 1.87 1.99 2krsA1 LYS 32 HB3 0.03 0.04 0.02 -0.04 1.79 1.84 2krsA1 LYS 32 HG2 0.01 0.03 -0.03 -0.04 1.46 1.44 2krsA1 LYS 32 HG3 0.02 0.02 -0.00 -0.04 1.46 1.45 2krsA1 LYS 32 HD2 0.02 -0.01 0.00 -0.04 1.69 1.66 2krsA1 LYS 32 HD3 0.02 -0.02 0.03 -0.04 1.68 1.68 2krsA1 LYS 32 HE2 0.02 0.01 -0.02 -0.04 2.99 2.96 2krsA1 LYS 32 HE3 0.01 0.01 -0.03 -0.04 2.99 2.94 2krsA1 VAL 33 H 0.02 0.51 0.33 -0.55 8.24 8.55 2krsA1 VAL 33 HA 0.13 0.18 0.83 -0.75 4.13 4.51 2krsA1 VAL 33 HB 0.08 -0.05 -0.02 -0.04 2.12 2.09 2krsA1 VAL 33 HG13 0.05 0.04 -0.35 -0.04 0.97 0.67 2krsA1 VAL 33 HG23 0.01 0.01 -0.20 -0.04 0.95 0.73 2krsA1 GLU 34 H 0.06 0.25 0.22 -0.55 8.60 8.59 2krsA1 GLU 34 HA 0.01 0.21 0.91 -0.75 4.29 4.67 2krsA1 GLU 34 HB2 0.02 0.02 0.08 -0.04 2.09 2.16 2krsA1 GLU 34 HB3 0.02 -0.06 0.19 -0.04 1.99 2.10 2krsA1 GLU 34 HG2 0.01 0.03 -0.33 -0.04 2.34 2.01 2krsA1 GLU 34 HG3 0.01 0.15 0.06 -0.04 2.34 2.52 2krsA1 ILE 35 H 0.01 0.21 0.10 -0.55 8.25 8.01 2krsA1 ILE 35 HA 0.04 0.26 0.76 -0.75 4.18 4.49 2krsA1 ILE 35 HB 0.00 0.02 0.02 -0.04 1.89 1.88 2krsA1 ILE 35 HG12 -0.02 0.03 -0.21 -0.04 1.49 1.26 2krsA1 ILE 35 HG13 -0.03 -0.07 -0.17 -0.04 1.21 0.90 2krsA1 ILE 35 HG23 0.10 0.01 -0.22 -0.04 0.93 0.78 2krsA1 ILE 35 HD13 -0.18 -0.01 -0.15 -0.04 0.88 0.50 2krsA1 ILE 36 H 0.04 0.78 0.35 -0.55 8.25 8.87 2krsA1 ILE 36 HA 0.02 0.14 0.68 -0.75 4.18 4.27 2krsA1 ILE 36 HB 0.00 -0.03 0.08 -0.04 1.89 1.91 2krsA1 ILE 36 HG12 0.00 0.00 -0.10 -0.04 1.49 1.36 2krsA1 ILE 36 HG13 -0.00 0.05 -0.17 -0.04 1.21 1.05 2krsA1 ILE 36 HG23 0.02 -0.01 -0.10 -0.04 0.93 0.80 2krsA1 ILE 36 HD13 -0.03 -0.01 -0.13 -0.04 0.88 0.66 2krsA1 LYS 37 H 0.09 0.22 0.26 -0.55 8.42 8.44 2krsA1 LYS 37 HA 0.10 0.11 0.38 -0.75 4.32 4.15 2krsA1 LYS 37 HB2 0.08 -0.02 0.06 -0.04 1.87 1.95 2krsA1 LYS 37 HB3 0.06 0.26 -0.06 -0.04 1.79 2.01 2krsA1 LYS 37 HG2 0.07 -0.09 -0.21 -0.04 1.46 1.19 2krsA1 LYS 37 HG3 0.13 -0.04 -0.32 -0.04 1.46 1.18 2krsA1 LYS 37 HD2 0.07 0.01 -0.12 -0.04 1.69 1.61 2krsA1 LYS 37 HD3 0.05 0.05 -0.12 -0.04 1.68 1.62 2krsA1 LYS 37 HE2 0.06 0.00 -0.10 -0.04 2.99 2.92 2krsA1 LYS 37 HE3 0.13 -0.03 -0.12 -0.04 2.99 2.94 2krsA1 GLU 38 H 0.10 0.22 0.13 -0.55 8.60 8.50 2krsA1 GLU 38 HA 0.09 0.26 1.07 -0.75 4.29 4.96 2krsA1 GLU 38 HB2 0.20 -0.01 -0.06 -0.04 2.09 2.17 2krsA1 GLU 38 HB3 0.04 -0.02 0.11 -0.04 1.99 2.08 2krsA1 GLU 38 HG2 -0.17 -0.18 -0.40 -0.04 2.34 1.55 2krsA1 GLU 38 HG3 -0.67 0.17 -0.45 -0.04 2.34 1.34 2krsA1 VAL 39 H 0.11 0.72 0.23 -0.55 8.24 8.75 2krsA1 VAL 39 HA 0.03 0.13 0.93 -0.75 4.13 4.47 2krsA1 VAL 39 HB 0.07 0.03 0.04 -0.04 2.12 2.21 2krsA1 VAL 39 HG13 -0.02 -0.01 -0.09 -0.04 0.97 0.81 2krsA1 VAL 39 HG23 0.09 -0.00 -0.25 -0.04 0.95 0.75 2krsA1 ASP 40 H 0.02 0.21 0.15 -0.55 8.40 8.23 2krsA1 ASP 40 HA 0.04 0.06 0.35 -0.75 4.63 4.33 2krsA1 ASP 40 HB2 0.03 -0.00 -0.03 -0.04 2.71 2.67 2krsA1 ASP 40 HB3 0.18 0.15 0.07 -0.04 2.70 3.06 2krsA1 GLY 41 H -0.04 0.07 -0.48 -0.55 8.43 7.44 2krsA1 GLY 41 HA2 -0.20 0.01 0.22 -0.51 4.01 3.53 2krsA1 GLY 41 HA3 -0.18 0.12 0.52 -0.51 4.01 3.96 2krsA1 TRP 42 H 0.18 0.43 -0.71 -0.55 7.97 7.33 2krsA1 TRP 42 HA -0.09 0.07 0.61 -0.75 4.62 4.44 2krsA1 TRP 42 HB2 -0.15 0.21 0.12 -0.04 3.23 3.37 2krsA1 TRP 42 HB3 0.06 -0.04 -0.04 -0.04 3.23 3.18 2krsA1 TRP 42 HD1 -0.10 0.19 0.03 -0.04 7.22 7.29 2krsA1 TRP 42 HE1 -0.03 -0.00 -0.04 -0.04 10.20 10.09 2krsA1 TRP 42 HE3 0.11 0.09 -0.38 -0.04 7.59 7.37 2krsA1 TRP 42 HZ2 0.03 -0.03 -0.10 -0.04 7.44 7.29 2krsA1 TRP 42 HZ3 0.07 -0.03 -0.30 -0.04 7.13 6.82 2krsA1 TRP 42 HH2 0.05 -0.01 -0.14 -0.04 7.19 7.05 2krsA1 TYR 43 H 0.32 0.36 0.22 -0.55 8.29 8.64 2krsA1 TYR 43 HA 0.17 0.13 0.88 -0.75 4.56 4.98 2krsA1 TYR 43 HB2 0.11 0.02 0.04 -0.04 3.06 3.19 2krsA1 TYR 43 HB3 0.08 0.02 -0.15 -0.04 2.98 2.89 2krsA1 TYR 43 HD2 0.03 0.01 -0.12 -0.04 7.15 7.03 2krsA1 TYR 43 HE2 -0.01 0.02 -0.04 -0.04 6.85 6.77 2krsA1 GLU 44 H 0.25 0.76 0.41 -0.55 8.60 9.47 2krsA1 GLU 44 HA -0.25 0.26 0.85 -0.75 4.29 4.39 2krsA1 GLU 44 HB2 0.12 -0.00 0.10 -0.04 2.09 2.26 2krsA1 GLU 44 HB3 0.04 -0.30 0.32 -0.04 1.99 2.01 2krsA1 GLU 44 HG2 -0.10 -0.05 -0.03 -0.04 2.34 2.11 2krsA1 GLU 44 HG3 -0.21 0.10 -0.08 -0.04 2.34 2.11 2krsA1 ILE 45 H -0.11 0.54 0.35 -0.55 8.25 8.48 2krsA1 ILE 45 HA 0.01 0.35 0.98 -0.75 4.18 4.77 2krsA1 ILE 45 HB 0.05 -0.03 -0.09 -0.04 1.89 1.78 2krsA1 ILE 45 HG12 0.04 0.04 -0.16 -0.04 1.49 1.38 2krsA1 ILE 45 HG13 0.01 -0.02 -0.32 -0.04 1.21 0.85 2krsA1 ILE 45 HG23 0.06 -0.03 -0.48 -0.04 0.93 0.44 2krsA1 ILE 45 HD13 0.03 -0.01 -0.26 -0.04 0.88 0.60 2krsA1 ARG 46 H 0.04 0.32 0.24 -0.55 8.46 8.51 2krsA1 ARG 46 HA 0.01 0.35 1.04 -0.75 4.34 5.00 2krsA1 ARG 46 HB2 -0.01 0.01 -0.11 -0.04 1.90 1.75 2krsA1 ARG 46 HB3 0.01 -0.03 0.14 -0.04 1.80 1.88 2krsA1 ARG 46 HG2 -0.02 -0.14 -0.20 -0.04 1.67 1.27 2krsA1 ARG 46 HG3 -0.01 0.18 -0.17 -0.04 1.67 1.63 2krsA1 ARG 46 HD2 -0.02 0.03 -0.15 -0.04 3.22 3.03 2krsA1 ARG 46 HD3 -0.01 0.01 -0.08 -0.04 3.22 3.09 2krsA1 PHE 47 H 0.10 0.72 0.21 -0.55 8.34 8.82 2krsA1 PHE 47 HA -0.01 0.10 0.79 -0.75 4.62 4.74 2krsA1 PHE 47 HB2 -0.01 0.02 -0.28 -0.04 3.15 2.84 2krsA1 PHE 47 HB3 -0.01 0.01 -0.07 -0.04 3.06 2.95 2krsA1 PHE 47 HD2 -0.00 0.04 -0.07 -0.04 7.28 7.20 2krsA1 PHE 47 HE2 -0.00 0.05 0.01 -0.04 7.38 7.40 2krsA1 PHE 47 HZ -0.00 0.01 0.02 -0.04 7.32 7.31 2krsA1 ASN 48 H -0.74 0.21 0.15 -0.55 8.53 7.59 2krsA1 ASN 48 HA -0.28 0.06 0.33 -0.75 4.76 4.12 2krsA1 ASN 48 HB2 0.07 0.18 -0.14 -0.04 2.88 2.94 2krsA1 ASN 48 HB3 -0.04 0.03 0.23 -0.04 2.79 2.97 2krsA1 ASN 48 HD21 0.24 0.03 -0.04 -0.04 7.03 7.21 2krsA1 ASN 48 HD22 0.37 0.01 -0.01 -0.04 7.74 8.07 2krsA1 GLY 49 H -0.12 0.04 -0.31 -0.55 8.43 7.49 2krsA1 GLY 49 HA2 -0.05 -0.00 0.21 -0.51 4.01 3.66 2krsA1 GLY 49 HA3 -0.04 0.11 0.43 -0.51 4.01 3.99 2krsA1 LYS 50 H -0.01 0.31 -0.62 -0.55 8.42 7.55 2krsA1 LYS 50 HA -0.01 0.15 0.82 -0.75 4.32 4.53 2krsA1 LYS 50 HB2 0.06 0.15 0.04 -0.04 1.87 2.09 2krsA1 LYS 50 HB3 0.02 -0.02 -0.04 -0.04 1.79 1.71 2krsA1 LYS 50 HG2 0.01 -0.01 -0.06 -0.04 1.46 1.36 2krsA1 LYS 50 HG3 0.01 0.15 -0.19 -0.04 1.46 1.39 2krsA1 LYS 50 HD2 0.06 -0.02 -0.03 -0.04 1.69 1.65 2krsA1 LYS 50 HD3 0.03 -0.02 -0.04 -0.04 1.68 1.61 2krsA1 LYS 50 HE2 0.02 -0.00 0.01 -0.04 2.99 2.98 2krsA1 LYS 50 HE3 0.01 -0.01 -0.01 -0.04 2.99 2.94 2krsA1 VAL 51 H -0.02 0.19 0.16 -0.55 8.24 8.02 2krsA1 VAL 51 HA -0.06 0.24 1.04 -0.75 4.13 4.59 2krsA1 VAL 51 HB -0.05 -0.03 0.13 -0.04 2.12 2.13 2krsA1 VAL 51 HG13 -0.15 0.02 -0.08 -0.04 0.97 0.71 2krsA1 VAL 51 HG23 -0.04 -0.01 -0.17 -0.04 0.95 0.69 2krsA1 GLY 52 H -0.16 0.54 0.31 -0.55 8.43 8.57 2krsA1 GLY 52 HA2 -0.19 0.24 0.63 -0.51 4.01 4.19 2krsA1 GLY 52 HA3 -0.08 -0.06 0.21 -0.51 4.01 3.57 2krsA1 TYR 53 H 0.04 0.91 0.31 -0.55 8.29 9.00 2krsA1 TYR 53 HA 0.12 0.30 0.98 -0.75 4.56 5.20 2krsA1 TYR 53 HB2 -0.24 0.08 -0.27 -0.04 3.06 2.59 2krsA1 TYR 53 HB3 0.18 -0.08 -0.08 -0.04 2.98 2.97 2krsA1 TYR 53 HD2 -0.08 0.04 -0.54 -0.04 7.15 6.52 2krsA1 TYR 53 HE2 -0.08 0.04 -0.05 -0.04 6.85 6.71 2krsA1 ALA 54 H 0.48 0.44 0.26 -0.55 8.40 9.04 2krsA1 ALA 54 HA 0.37 0.15 0.84 -0.75 4.34 4.95 2krsA1 ALA 54 HB3 0.17 0.02 -0.10 -0.04 1.41 1.46 2krsA1 SER 55 H 0.25 0.17 0.12 -0.55 8.46 8.45 2krsA1 SER 55 HA -0.80 0.08 0.46 -0.75 4.49 3.48 2krsA1 SER 55 HB2 0.17 0.03 0.14 -0.04 3.95 4.24 2krsA1 SER 55 HB3 -0.01 -0.12 0.09 -0.04 3.93 3.85 2krsA1 LYS 56 H -0.41 0.17 0.23 -0.55 8.42 7.85 2krsA1 LYS 56 HA 0.23 0.16 0.57 -0.75 4.32 4.52 2krsA1 LYS 56 HB2 0.09 0.04 0.11 -0.04 1.87 2.07 2krsA1 LYS 56 HB3 -0.18 0.25 0.20 -0.04 1.79 2.01 2krsA1 LYS 56 HG2 -0.36 -0.13 0.17 -0.04 1.46 1.10 2krsA1 LYS 56 HG3 -0.14 0.01 -0.07 -0.04 1.46 1.22 2krsA1 LYS 56 HD2 -0.12 0.00 0.02 -0.04 1.69 1.55 2krsA1 LYS 56 HD3 -0.28 0.15 0.08 -0.04 1.68 1.59 2krsA1 LYS 56 HE2 -0.26 -0.03 0.02 -0.04 2.99 2.68 2krsA1 LYS 56 HE3 -0.14 -0.02 0.01 -0.04 2.99 2.80 2krsA1 SER 57 H -0.10 -0.03 -0.07 -0.55 8.46 7.72 2krsA1 SER 57 HA -0.13 0.14 0.42 -0.75 4.49 4.17 2krsA1 SER 57 HB2 -0.15 -0.07 0.05 -0.04 3.95 3.74 2krsA1 SER 57 HB3 -0.32 0.06 0.03 -0.04 3.93 3.67 2krsA1 TYR 58 H 0.19 -0.00 -0.32 -0.55 8.29 7.61 2krsA1 TYR 58 HA -0.02 0.24 0.67 -0.75 4.56 4.70 2krsA1 TYR 58 HB2 0.00 -0.02 -0.02 -0.04 3.06 2.98 2krsA1 TYR 58 HB3 -0.01 0.02 0.05 -0.04 2.98 3.00 2krsA1 TYR 58 HD2 -0.02 0.05 0.08 -0.04 7.15 7.23 2krsA1 TYR 58 HE2 -0.01 -0.04 0.02 -0.04 6.85 6.78 2krsA1 ILE 59 H 0.06 0.13 -0.61 -0.55 8.25 7.28 2krsA1 ILE 59 HA 0.01 0.21 0.94 -0.75 4.18 4.59 2krsA1 ILE 59 HB 0.12 0.11 0.10 -0.04 1.89 2.18 2krsA1 ILE 59 HG12 0.10 -0.05 -0.21 -0.04 1.49 1.30 2krsA1 ILE 59 HG13 0.01 -0.01 -0.22 -0.04 1.21 0.96 2krsA1 ILE 59 HG23 -0.23 -0.03 -0.27 -0.04 0.93 0.36 2krsA1 ILE 59 HD13 0.10 0.03 -0.40 -0.04 0.88 0.58 2krsA1 THR 60 H -0.05 0.61 0.26 -0.55 8.28 8.55 2krsA1 THR 60 HA -0.07 0.15 0.92 -0.75 4.39 4.65 2krsA1 THR 60 HB -0.04 -0.02 0.08 -0.04 4.32 4.30 2krsA1 THR 60 HG23 -0.04 0.00 -0.10 -0.04 1.22 1.04 2krsA1 ILE 61 H -0.10 0.17 0.12 -0.55 8.25 7.89 2krsA1 ILE 61 HA -0.15 0.05 0.55 -0.75 4.18 3.87 2krsA1 ILE 61 HB -0.06 -0.03 0.06 -0.04 1.89 1.81 2krsA1 ILE 61 HG12 -0.16 0.03 0.04 -0.04 1.49 1.36 2krsA1 ILE 61 HG13 -0.09 0.02 -0.03 -0.04 1.21 1.07 2krsA1 ILE 61 HG23 -0.07 0.02 -0.15 -0.04 0.93 0.68 2krsA1 ILE 61 HD13 -0.75 -0.01 -0.20 -0.04 0.88 -0.12 2krsA1 VAL 62 H -0.07 0.23 0.19 -0.55 8.24 8.04 2krsA1 VAL 62 HA -0.04 0.06 0.76 -0.75 4.13 4.16 2krsA1 VAL 62 HB -0.03 0.17 0.26 -0.04 2.12 2.47 2krsA1 VAL 62 HG13 -0.02 -0.02 -0.07 -0.04 0.97 0.82 2krsA1 VAL 62 HG23 -0.03 -0.00 -0.02 -0.04 0.95 0.86 2krsA1 ASN 63 H -0.03 0.16 0.15 -0.55 8.53 8.26 2krsA1 ASN 63 HA -0.04 -0.00 0.34 -0.75 4.76 4.30 2krsA1 ASN 63 HB2 -0.02 -0.00 -0.08 -0.04 2.88 2.73 2krsA1 ASN 63 HB3 -0.02 0.23 0.18 -0.04 2.79 3.14 2krsA1 ASN 63 HD21 -0.01 0.01 0.02 -0.04 7.03 7.01 2krsA1 ASN 63 HD22 -0.01 0.06 0.02 -0.04 7.74 7.78 2krsA1 GLU 64 H -0.04 0.14 -0.17 -0.55 8.60 7.98 2krsA1 GLU 64 HA -0.02 0.15 0.31 -0.75 4.29 3.98 2krsA1 GLU 64 HB2 -0.01 0.04 0.12 -0.04 2.09 2.19 2krsA1 GLU 64 HB3 -0.03 0.02 -0.02 -0.04 1.99 1.92 2krsA1 GLU 64 HG2 -0.04 -0.04 -0.03 -0.04 2.34 2.20 2krsA1 GLU 64 HG3 -0.03 0.03 0.04 -0.04 2.34 2.34 2krsA1 GLY 65 H -0.02 0.97 0.10 -0.55 8.43 8.93 2krsA1 GLY 65 HA2 -0.01 0.07 0.30 -0.51 4.01 3.86 2krsA1 GLY 65 HA3 -0.01 0.07 0.49 -0.51 4.01 4.04 2krsA1 SER 66 H -0.04 -0.09 -0.57 -0.55 8.46 7.21 2krsA1 SER 66 HA -0.07 0.07 0.36 -0.75 4.49 4.09 2krsA1 SER 66 HB2 -0.14 -0.04 0.06 -0.04 3.95 3.79 2krsA1 SER 66 HB3 -0.08 -0.03 -0.02 -0.04 3.93 3.75 2krsA1 LEU 67 H -0.12 -0.15 0.22 -0.55 8.37 7.78 2krsA1 LEU 67 HA -0.10 0.17 0.59 -0.75 4.35 4.26 2krsA1 LEU 67 HB2 0.05 -0.01 0.09 -0.04 1.64 1.72 2krsA1 LEU 67 HB3 -0.01 0.15 -0.22 -0.04 1.64 1.51 2krsA1 LEU 67 HG -0.05 -0.11 -0.02 -0.04 1.64 1.42 2krsA1 LEU 67 HD13 0.03 -0.01 -0.17 -0.04 0.93 0.73 2krsA1 LEU 67 HD23 -0.01 0.03 -0.04 -0.04 0.89 0.83 2krsA1 GLU 68 H -0.18 -0.24 0.18 -0.55 8.60 7.81 2krsA1 GLU 68 HA -0.10 0.09 0.49 -0.75 4.29 4.02 2krsA1 GLU 68 HB2 -0.28 -0.04 0.11 -0.04 2.09 1.85 2krsA1 GLU 68 HB3 -0.14 0.06 0.00 -0.04 1.99 1.87 2krsA1 GLU 68 HG2 -0.10 0.04 0.03 -0.04 2.34 2.27 2krsA1 GLU 68 HG3 -0.07 0.06 0.04 -0.04 2.34 2.33 2krsA1 HIS 69 H -0.16 0.19 0.21 -0.55 8.41 8.10 2krsA1 HIS 69 HA -0.06 0.15 0.87 -0.75 4.63 4.84 2krsA1 HIS 69 HB2 -0.34 0.01 0.07 -0.04 3.26 2.96 2krsA1 HIS 69 HB3 -0.05 -0.01 0.03 -0.04 3.20 3.12 2krsA1 HIS 69 HD2 0.02 -0.04 -0.02 -0.04 6.97 6.88 2krsA1 HIS 69 HE1 -0.01 -0.02 0.02 -0.04 7.75 7.69 2krsA1 HIS 70 H 0.06 0.16 0.12 -0.55 8.41 8.21 2krsA1 HIS 70 HA -0.05 0.05 0.31 -0.75 4.63 4.18 2krsA1 HIS 70 HB2 -0.00 0.02 0.18 -0.04 3.26 3.42 2krsA1 HIS 70 HB3 0.02 -0.01 0.06 -0.04 3.20 3.23 2krsA1 HIS 70 HD2 0.07 -0.01 -0.16 -0.04 6.97 6.83 2krsA1 HIS 70 HE1 0.04 -0.05 -0.03 -0.04 7.75 7.68 2krsA1 HIS 71 H -0.06 -0.04 -0.56 -0.55 8.41 7.20 2krsA1 HIS 71 HA -0.03 0.11 0.45 -0.75 4.63 4.40 2krsA1 HIS 71 HB2 -0.19 0.00 -0.09 -0.04 3.26 2.95 2krsA1 HIS 71 HB3 -0.14 -0.03 -0.10 -0.04 3.20 2.90 2krsA1 HIS 71 HD2 -0.35 -0.01 -0.24 -0.04 6.97 6.32 2krsA1 HIS 71 HE1 -0.04 0.02 -0.03 -0.04 7.75 7.65 2krsA1 HIS 72 H 0.04 0.19 0.15 -0.55 8.41 8.25 2krsA1 HIS 72 HA -0.16 0.13 0.82 -0.75 4.63 4.67 2krsA1 HIS 72 HB2 -0.04 0.08 -0.14 -0.04 3.26 3.13 2krsA1 HIS 72 HB3 -0.02 -0.04 0.04 -0.04 3.20 3.14 2krsA1 HIS 72 HD2 0.02 -0.13 -0.25 -0.04 6.97 6.56 2krsA1 HIS 72 HE1 0.03 -0.04 0.02 -0.04 7.75 7.71 2krsA1 HIS 73 H -0.51 0.17 0.10 -0.55 8.41 7.62 2krsA1 HIS 73 HA -0.04 0.06 0.63 -0.75 4.63 4.52 2krsA1 HIS 73 HB2 -0.16 0.03 0.10 -0.04 3.26 3.20 2krsA1 HIS 73 HB3 -0.04 0.02 0.00 -0.04 3.20 3.13 2krsA1 HIS 73 HD2 -0.02 0.03 -0.01 -0.04 6.97 6.93 2krsA1 HIS 73 HE1 0.01 0.00 -0.07 -0.04 7.75 7.65 2krsA1 HIS 74 H 0.12 0.12 0.09 -0.55 8.41 8.20 2krsA1 HIS 74 HA 0.04 0.04 0.20 -0.75 4.63 4.16 2krsA1 HIS 74 HB2 0.02 -0.03 -0.09 -0.04 3.26 3.12 2krsA1 HIS 74 HB3 0.01 0.16 -0.13 -0.04 3.20 3.20 2krsA1 HIS 74 HD2 0.02 -0.01 0.02 -0.04 6.97 6.95 2krsA1 HIS 74 HE1 0.03 -0.00 0.01 -0.04 7.75 7.75